Gaussian 09 GINC-KIMIK2068 CBGUSER 000012926 EM64L-G09RevD.01 21-Apr-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 280.1967999999998 0 1 AuxInfo=1/0/N:15,16,17,18,13,14,21,22,11,12,7,8,9,10,19,20,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:15.3,16.3,21.1,22.1/rA:52O1O1NNNNCCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s7;s4;s4s9;s3;s4;s11;s12;;s15;s15;s16;s1s5s13;s2s6s14;s5s17;s6s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;s22;s22;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20728.inp" -scrdir="/scratch/" chk=000012926.chk nprocshared=4 mem=3GB #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 000012926 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 16 16 16 17 17 17 18 18 18 21 21 22 22 19 20 7 8 11 9 10 12 19 21 51 20 22 52 8 23 24 25 26 10 27 28 29 30 13 31 32 14 33 34 19 35 36 20 37 38 16 17 39 40 18 41 42 21 43 44 22 45 46 47 48 49 50 1.2281 1.228 1.4572 1.4574 1.4575 1.4573 1.4572 1.4575 1.3908 1.4368 1.016 1.3906 1.4371 1.016 1.5008 1.0821 1.0821 1.0822 1.0822 1.5008 1.0821 1.0823 1.0821 1.0822 1.5251 1.0978 1.1 1.5251 1.1 1.0979 1.5184 1.0971 1.0971 1.5186 1.0972 1.0971 1.5307 1.5331 1.0969 1.097 1.5325 1.0965 1.0962 1.5259 1.0969 1.0973 1.5255 1.0972 1.0966 1.0954 1.0952 1.0953 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 10 19 19 21 20 20 22 3 3 8 8 23 3 3 7 7 25 4 4 10 10 27 4 4 9 9 29 3 3 3 13 13 31 4 4 4 14 14 33 11 11 11 19 19 35 12 12 12 20 20 37 16 16 16 17 17 39 15 15 15 18 18 41 15 15 15 21 21 43 16 16 16 22 22 45 1 1 5 2 2 6 5 5 5 17 17 47 6 6 6 18 18 49 3 3 4 4 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 11 11 12 12 21 51 51 22 52 52 23 24 23 24 24 25 26 25 26 26 27 28 27 28 28 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 19 35 36 35 36 36 20 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 21 43 44 43 44 44 22 45 46 45 46 46 5 13 13 6 14 14 17 47 48 47 48 48 18 49 50 49 50 50 110.7921 110.7469 110.7536 110.7975 122.2988 119.4394 118.2606 122.2866 119.4383 118.2747 118.9258 115.5762 118.7116 117.8291 115.255 115.5433 119.2264 117.8347 118.6192 115.1601 119.2635 115.5347 118.6619 117.8241 115.1224 115.581 118.8533 117.8462 118.6868 115.3005 110.358 108.3618 114.0113 108.8754 109.3252 105.7024 110.3574 114.0994 108.3183 109.3542 108.7961 105.6994 112.3003 110.4027 110.2454 107.7176 108.1474 107.8798 112.2994 110.2453 110.3467 108.0476 107.8569 107.9003 113.4346 108.8773 109.2 109.3872 108.9243 106.8052 111.1351 109.6175 108.8825 109.634 110.2534 107.2324 114.8954 108.9989 108.5699 108.3616 109.0937 106.6073 112.5244 109.3301 109.4402 109.4832 108.8395 107.0728 124.737 123.3551 111.9078 124.7591 123.3455 111.8953 112.6367 109.3608 107.1296 109.7175 110.0547 107.7987 112.602 107.2657 109.2075 110.3179 109.5826 107.7238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 11 7 7 7 8 8 8 12 12 12 12 9 9 9 10 10 10 21 21 51 51 19 19 19 51 51 51 22 22 52 52 20 20 20 52 52 52 23 23 24 24 27 27 28 28 3 3 3 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 11 11 35 35 36 36 12 12 37 37 38 38 17 17 17 39 39 39 40 40 40 16 16 16 39 39 39 40 40 40 15 15 15 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 16 16 16 45 45 45 46 46 46 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 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 7 7 8 8 11 11 11 11 11 11 9 9 10 10 12 12 12 12 12 12 19 19 19 19 21 21 21 21 21 21 20 20 20 20 22 22 22 22 22 22 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 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 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 24 25 26 13 31 32 13 31 32 27 28 29 30 14 33 34 14 33 34 1 13 1 13 17 47 48 17 47 48 2 14 2 14 18 49 50 18 49 50 25 26 25 26 29 30 29 30 19 35 36 19 35 36 19 35 36 20 37 38 20 37 38 20 37 38 1 5 1 5 1 5 2 6 2 6 2 6 18 41 42 18 41 42 18 41 42 21 43 44 21 43 44 21 43 44 22 45 46 22 45 46 22 45 46 5 47 48 5 47 48 5 47 48 6 49 50 6 49 50 6 49 50 4.8299 148.4306 -148.3381 -4.5031 158.7701 -82.1035 35.2855 91.9393 -148.9343 -31.5453 4.5359 148.3421 -148.4078 -4.8244 -94.3894 29.1983 146.6075 -161.226 -37.6382 79.771 0.0028 179.9524 179.5972 -0.4532 90.0001 -32.2751 -148.8479 -89.599 148.1259 31.5531 0.0071 179.9549 179.7825 -0.2697 89.9979 -148.4513 -31.9726 -89.78 31.7708 148.2495 147.1057 0.4062 0.0472 -146.6524 146.6295 -0.5128 -0.0475 -147.1898 -179.4055 -59.1741 59.9254 61.7807 -177.9879 -58.8884 -53.2435 66.9879 -173.9126 -179.4099 -58.8686 60.221 54.2949 174.8362 -66.0742 -60.6979 59.8434 178.933 -0.0436 -179.994 -121.819 58.2306 121.8284 -58.1221 -0.0528 179.9986 -121.8555 58.1959 121.7467 -58.2019 179.7019 -58.9506 58.0695 57.6579 179.0054 -63.9745 -58.6136 62.7339 179.754 177.5376 55.7291 -60.0275 -60.7026 177.489 61.7324 55.6992 -66.1092 178.1342 -179.4749 -57.5963 59.3878 59.1872 -178.9342 -61.9501 -58.6462 63.2324 -179.7835 58.3111 -179.6149 -61.1575 -179.5353 -57.4613 60.9961 -63.8411 58.2328 176.6902 61.0194 -58.7801 -177.2225 -60.7723 179.4282 60.9857 -177.5005 62.7 -55.7424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 312 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 52 52 52 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= 18528 NPrTT= 92358 LenC2= 14073 LenP2D= 41630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.01D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00118 0.00177 0.00304 0.00313 0.00335 0.00370 0.00401 0.00412 0.00584 0.00820 0.00921 0.00952 0.01219 0.01303 0.02001 0.02155 0.02546 0.02566 0.03405 0.03456 0.03492 0.03549 0.03683 0.03697 0.03798 0.03886 0.04000 0.04101 0.04190 0.04251 0.04383 0.04489 0.04519 0.04557 0.04693 0.04750 0.04803 0.04817 0.04833 0.04948 0.05029 0.05385 0.05486 0.05498 0.05551 0.05605 0.05671 0.05751 0.08375 0.08401 0.08531 0.08578 0.08864 0.09004 0.09147 0.09244 0.09808 0.09829 0.11955 0.12147 0.12237 0.12273 0.12277 0.12334 0.12352 0.12387 0.12465 0.12639 0.12706 0.12963 0.13121 0.13139 0.14207 0.15604 0.15832 0.16017 0.16271 0.16756 0.17666 0.18155 0.18959 0.21152 0.21555 0.21775 0.21931 0.22022 0.22103 0.22195 0.22437 0.22569 0.22840 0.23462 0.24644 0.25110 0.25319 0.25871 0.27552 0.29024 0.29145 0.29325 0.29539 0.29903 0.29953 0.30141 0.30469 0.30764 0.31259 0.32232 0.33612 0.33719 0.33749 0.33854 0.33925 0.33955 0.33969 0.34001 0.34017 0.34023 0.34042 0.34048 0.34063 0.34093 0.34123 0.34143 0.34194 0.34217 0.34337 0.34347 0.34738 0.34960 0.35680 0.35711 0.35721 0.35742 0.35755 0.35771 0.35866 0.36287 0.36486 0.37635 0.39217 0.40124 0.41265 0.45006 0.45050 0.47035 0.47691 0.84981 0.91403 RFO step: Lambda=-4.47016615D-09. 1 2 0.00065484 0.00000012 0.00000007 0.00000002 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 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 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 2.40253 2.40261 2.84990 2.85700 2.81537 2.85672 2.84988 2.81544 2.62038 2.78609 1.92879 2.61985 2.78687 1.92873 2.87594 2.07720 2.06800 2.06812 2.07767 2.87626 2.07767 2.06814 2.06792 2.07719 2.91557 2.09028 2.10624 2.91441 2.10600 2.09040 2.89297 2.09319 2.08930 2.89342 2.08954 2.09370 2.92086 2.91869 2.09739 2.09924 2.91836 2.09954 2.09695 2.92404 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2.78608 1.92879 2.61985 2.78688 1.92873 2.87593 2.07720 2.06801 2.06812 2.07766 2.87626 2.07766 2.06814 2.06792 2.07719 2.91555 2.09028 2.10623 2.91438 2.10599 2.09040 2.89297 2.09320 2.08931 2.89346 2.08954 2.09370 2.92086 2.91870 2.09738 2.09924 2.91835 2.09954 2.09695 2.92403 2.09666 2.09237 2.92428 2.09241 2.09654 2.08639 2.09261 2.09244 2.08632 2.01633 2.01077 2.01045 2.01632 2.12882 2.07258 2.08116 2.12995 2.07326 2.07958 2.06309 2.01510 2.04175 2.09851 2.00735 2.01530 2.05959 2.09852 2.04200 2.01051 2.05956 2.01551 2.04179 2.09867 2.01046 2.01518 2.06257 2.09852 2.04138 2.00788 1.90521 1.87751 1.98227 1.92017 1.89599 1.88228 1.90483 1.98240 1.87714 1.89667 1.92059 1.88180 1.94255 1.89278 1.91151 1.88412 1.95814 1.87209 1.94622 1.91157 1.89376 1.95683 1.88302 1.86960 1.97201 1.89801 1.90596 1.91478 1.90972 1.85998 1.97235 1.90501 1.89873 1.91096 1.91316 1.86022 1.99066 1.90808 1.92201 1.88362 1.89308 1.86169 1.99017 1.92180 1.90893 1.89237 1.88395 1.86195 2.13112 2.13398 2.01808 2.13053 2.13575 2.01675 1.98231 1.85842 1.89475 1.91074 1.92245 1.89231 1.98200 1.89339 1.86096 1.92278 1.90901 1.89294 0.01225 2.48849 -2.48062 -0.00332 2.74024 -1.45987 0.62181 1.55702 -2.64309 -0.56141 0.00287 2.48034 -2.48887 -0.01227 -1.55605 0.56306 2.64397 -2.73940 -0.62029 1.46062 0.02978 -3.11275 3.13331 -0.00922 1.64213 -0.46212 -2.49628 -1.46122 2.71772 0.68356 -0.00622 3.11671 3.10483 -0.05544 1.62905 -2.51012 -0.47458 -1.48189 0.66212 2.69767 2.58085 -0.00581 0.00172 -2.58493 2.58486 0.00524 -0.00156 -2.58118 -3.06016 -0.99007 1.04769 1.16659 -3.04651 -1.00874 -0.89015 1.17993 -3.06548 3.06841 -1.03851 0.99687 0.89804 3.07432 -1.17350 -1.15877 1.01750 3.05287 0.83635 -2.30430 -1.23893 1.90360 2.98522 -0.15543 -0.79360 2.36672 -2.94431 0.21601 1.28433 -1.83853 -3.12266 -0.99190 1.03145 1.03014 -3.12229 -1.09894 -0.99304 1.13772 -3.12212 -3.14103 1.03189 -1.00812 -1.02008 -3.13034 1.11283 1.01465 -1.09561 -3.13562 3.13802 -1.01368 1.02702 1.01060 -3.14110 -1.10040 -1.02421 1.10728 -3.13520 1.15420 -3.05450 -0.97528 -3.00516 -0.93067 1.14855 -0.99451 1.07998 -3.12399 1.11889 -1.00886 -3.08799 -1.02868 3.12674 1.04762 -3.03945 1.11598 -0.96315 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.003555 0.000655 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.304301e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 16 16 16 17 17 17 18 18 18 21 21 22 22 19 20 7 8 11 9 10 12 19 21 51 20 22 52 8 23 24 25 26 10 27 28 29 30 13 31 32 14 33 34 19 35 36 20 37 38 16 17 39 40 18 41 42 21 43 44 22 45 46 47 48 49 50 1.2714 1.2714 1.5081 1.5119 1.4898 1.5117 1.5081 1.4899 1.3866 1.4743 1.0207 1.3864 1.4748 1.0206 1.5219 1.0992 1.0943 1.0944 1.0995 1.522 1.0995 1.0944 1.0943 1.0992 1.5429 1.1061 1.1146 1.5422 1.1144 1.1062 1.5309 1.1077 1.1056 1.5311 1.1057 1.1079 1.5457 1.5445 1.1099 1.1109 1.5443 1.111 1.1097 1.5473 1.1095 1.1072 1.5475 1.1073 1.1094 1.1041 1.1074 1.1073 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 9 10 19 19 21 20 20 22 3 3 8 8 23 3 3 7 7 25 4 4 10 10 27 4 4 9 9 29 3 3 3 13 13 31 4 4 4 14 14 33 11 11 11 19 19 35 12 12 12 20 20 37 16 16 16 17 17 39 15 15 15 18 18 41 15 15 15 21 21 43 16 16 16 22 22 45 1 1 5 2 2 6 5 5 5 17 17 47 6 6 6 18 18 49 3 3 4 4 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 11 11 12 12 21 51 51 22 52 52 23 24 23 24 24 25 26 25 26 26 27 28 27 28 28 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 19 35 36 35 36 36 20 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 21 43 44 43 44 44 22 45 46 45 46 46 5 13 13 6 14 14 17 47 48 47 48 48 18 49 50 49 50 50 115.5311 115.2145 115.1961 115.5288 121.9716 118.7502 119.2417 122.0377 118.7876 119.1522 118.2055 115.4549 116.9834 120.2377 115.0132 115.4698 118.0072 120.2378 116.9978 115.1914 118.0071 115.4802 116.9888 120.2433 115.1883 115.4621 118.1773 120.2355 116.9617 115.044 109.1596 107.5744 113.576 110.0167 108.6321 107.8472 109.1373 113.583 107.5539 108.6724 110.0422 107.8176 111.2977 108.4491 109.5198 107.954 112.1929 107.2645 111.5092 109.5209 108.5044 112.1187 107.8925 107.1215 112.9888 108.7475 109.2029 109.7084 109.4192 106.5684 113.0066 109.1499 108.7894 109.4907 109.6157 106.5826 114.0552 109.3256 110.124 107.9227 108.4647 106.6678 114.0299 110.1101 109.374 108.4253 107.9418 106.6817 122.1044 122.2684 115.6271 122.0709 122.3689 115.5512 113.5787 106.4825 108.5586 109.477 110.1475 108.4214 113.5603 108.4846 106.6248 110.1667 109.3783 108.4574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 11 7 7 7 8 8 8 12 12 12 12 9 9 9 10 10 10 21 21 51 51 19 19 19 51 51 51 22 22 52 52 20 20 20 52 52 52 23 23 24 24 27 27 28 28 3 3 3 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 11 11 35 35 36 36 12 12 37 37 38 38 17 17 17 39 39 39 40 40 40 16 16 16 39 39 39 40 40 40 15 15 15 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 16 16 16 45 45 45 46 46 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 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 7 7 8 8 11 11 11 11 11 11 9 9 10 10 12 12 12 12 12 12 19 19 19 19 21 21 21 21 21 21 20 20 20 20 22 22 22 22 22 22 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 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 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 24 25 26 13 31 32 13 31 32 27 28 29 30 14 33 34 14 33 34 1 13 1 13 17 47 48 17 47 48 2 14 2 14 18 49 50 18 49 50 25 26 25 26 29 30 29 30 19 35 36 19 35 36 19 35 36 20 37 38 20 37 38 20 37 38 1 5 1 5 1 5 2 6 2 6 2 6 18 41 42 18 41 42 18 41 42 21 43 44 21 43 44 21 43 44 22 45 46 22 45 46 22 45 46 5 47 48 5 47 48 5 47 48 6 49 50 6 49 50 6 49 0.6953 142.5713 -142.125 -0.1867 157.0014 -83.648 35.6255 89.203 -151.4464 -32.173 0.1664 142.1142 -142.5973 -0.6949 -89.166 32.2501 151.4771 -156.9704 -35.5543 83.6727 1.7188 -178.3413 179.504 -0.5562 94.0554 -26.5105 -143.0594 -83.7192 155.7149 39.1661 -0.3579 178.5773 177.9013 -3.1636 93.3524 -143.8047 -27.1764 -84.9006 37.9423 154.5706 147.8716 -0.3297 0.0934 -148.1078 148.0988 0.2982 -0.0888 -147.8894 -175.3384 -56.7296 60.0274 66.8364 -174.5547 -57.7977 -51.0067 67.6022 -175.6408 175.826 -59.4857 57.1321 51.4738 176.1621 -67.2202 -66.372 58.3163 174.934 47.9323 -132.0075 -70.9732 109.087 171.0493 -8.8905 -45.4827 135.5856 -168.7038 12.3646 73.576 -105.3556 -178.9149 -56.8305 59.099 59.0226 -178.893 -62.9634 -56.8959 65.1885 -178.882 -179.9702 59.1213 -57.7646 -58.4485 -179.357 63.7572 58.1323 -62.7762 -179.6621 179.7994 -58.0751 58.8481 57.9063 -179.9682 -63.0451 -58.6796 63.4459 -179.6309 66.1224 -175.0147 -55.885 -172.1913 -53.3285 65.8013 -56.9895 61.8734 -178.9969 64.1022 -57.8104 -176.9349 -58.9447 179.1427 60.0181 -174.1525 63.9349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.1967999999998 AuxInfo=1/0/N:15,16,17,18,13,14,21,22,11,12,7,8,9,10,19,20,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:15.3,16.3,21.1,22.1/rA:52O1O1NNNNCCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s7;s4;s4s9;s3;s4;s11;s12;;s15;s15;s16;s1s5s13;s2s6s14;s5s17;s6s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;s22;s22;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2395695 0.0903498 0.0703436 -13.99463 -9.99485 -9.99314 -9.92672 -9.92609 -9.91608 -9.91531 -9.91386 -9.91378 -9.91325 -9.91166 -9.89870 -9.89695 -9.89201 -9.89114 -9.89000 -9.88853 -0.96390 -0.96212 -0.91154 -0.90939 -0.85104 -0.84940 -0.73938 -0.72306 -0.71637 -0.69533 -0.66125 -0.63184 -0.61409 -0.58556 -0.56037 -0.55811 -0.55373 -0.54611 -0.52644 -0.52405 -0.52158 -0.51405 -0.46337 -0.46042 -0.45549 -0.45329 -0.44295 -0.43888 -0.42622 -0.41723 -0.41104 -0.40713 -0.40108 -0.39361 -0.38868 -0.37305 -0.36842 -0.36192 -0.35753 -0.34850 -0.34076 -0.33975 -0.33451 -0.33267 -0.33128 -0.33031 -0.31048 -0.30869 -0.30508 -0.30234 -0.29480 -0.28868 -0.28716 -0.28547 -0.27928 -0.27817 -0.27699 -0.21447 -0.21229 -0.20479 -0.20263 -0.18572 -0.18367 -0.01152 -0.00975 0.04239 0.04898 0.06914 0.07110 0.08552 0.08791 0.08965 0.09364 0.09735 0.10118 0.10330 0.10890 0.11050 0.11328 0.12439 0.12788 0.13379 0.13728 0.14143 0.14683 0.14908 0.15153 0.15456 0.15890 0.16174 0.16533 0.16541 0.16891 0.17148 0.17236 0.17476 0.18121 0.18689 0.19511 0.20196 0.20484 0.21203 0.21294 0.21512 0.21959 0.22160 0.23021 0.23120 0.23372 0.23689 0.23967 0.24005 0.24648 0.25009 0.26651 0.26740 0.26890 0.27560 0.27809 0.28357 0.28639 0.29496 0.29781 0.31310 0.31349 0.31649 0.31817 0.32286 0.32704 0.33284 0.33582 0.34284 0.34888 0.35387 0.36734 0.36866 0.37211 0.38222 0.38496 0.38773 0.39210 0.39888 0.39963 0.40947 0.41433 0.41755 0.42661 0.42854 0.44349 0.45371 0.45691 0.46897 0.48073 0.48580 0.49828 0.50212 0.50578 0.50710 0.52000 0.52192 0.54128 0.55273 0.55570 0.56122 0.56936 0.59156 0.59653 0.62396 0.63877 0.64098 0.65806 0.66484 0.67278 0.70990 0.75064 0.77326 0.79957 0.80336 0.80646 0.80987 0.81287 0.81851 0.84362 0.85148 0.86241 0.87893 0.88522 0.88706 0.90128 0.90495 0.91475 0.92416 0.92859 0.94348 0.95802 0.96172 0.96841 0.97216 0.99371 0.99671 1.01365 1.01696 1.02752 1.05467 1.08446 1.08745 1.09263 1.09887 1.11645 1.12005 1.12740 1.13497 1.15626 1.16516 1.16804 1.17423 1.17937 1.20608 1.21762 1.23451 1.24164 1.24876 1.25754 1.25982 1.27868 1.29480 1.33168 1.39346 1.40658 1.44592 1.46577 1.48405 1.53634 1.53739 1.70356 1.70934 22.42900 22.43257 22.48493 22.48912 22.49094 22.55952 22.57309 22.57530 22.60046 22.61271 22.61476 22.64966 22.67416 22.67617 22.67986 22.69005 31.49413 31.49604 31.53098 31.53223 41.56304 41.56430 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 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0.03059 -0.00181 -0.03695 0.02123 -0.07202 -0.04511 0.06163 0.02112 0.05055 -0.05238 -0.01158 0.02404 0.10086 -0.06206 -0.01331 0.04480 0.01352 0.05943 0.08553 -0.03940 -0.01523 0.01239 0.06207 0.00815 0.07957 0.08683 -0.06081 -0.01711 0.05388 -0.12379 0.00424 0.01888 0.11945 0.00641 -0.05835 0.11337 -0.03729 0.04986 -0.24561 -0.06643 0.30602 0.31828 -0.02975 -0.06956 0.11136 0.02947 -0.19897 0.04001 0.11439 0.26770 -0.11903 -0.42922 -0.21104 0.14373 -0.28005 0.00836 0.08493 -0.11355 -0.01035 -0.11529 -0.36394 -0.02804 0.63666 -0.37714 0.11922 0.06271 -0.19987 0.18540 0.10851 0.23959 0.12108 0.06682 0.04416 -0.20759 -0.02545 -0.06453 0.15323 0.15078 -0.30724 0.18229 0.13649 -0.27156 0.13104 0.09458 0.00034 0.17200 -0.31438 -0.11420 0.03288 0.22112 0.16863 -0.15246 0.01090 -0.00643 0.00202 -0.00017 -0.00054 0.00001 0.00942 0.00018 0.00157 0.00163 0.00000 -0.00401 0.00027 0.00048 -0.00018 0.00400 -0.00664 -0.00009 0.00306 -0.00009 0.00839 -0.00009 0.00031 0.00001 -0.00004 0.00000 0.00010 0.00000 -0.00103 0.00001 0.00005 -0.00009 0.00028 0.00037 -0.00001 0.00122 -0.00001 -0.00001 -0.00007 -0.00003 -0.00057 0.00035 -0.00014 -0.00015 -0.01554 -0.00007 -0.00299 0.00008 0.01002 0.00006 -0.00634 0.00882 0.00423 0.00465 -0.00913 0.00352 -0.00598 0.00915 0.00972 -0.00461 0.03345 -0.04772 0.01627 -0.01134 -0.08032 -0.05227 0.03863 -0.01624 0.01249 0.00241 0.00871 0.02649 0.00096 -0.03122 -0.00687 -0.01882 0.03571 -0.02188 -0.00149 -0.00829 0.04511 -0.02981 -0.02629 -0.03654 0.03709 -0.08199 -0.02174 -0.00922 0.03884 0.02259 0.04077 0.03642 -0.00015 -0.01204 -0.00380 0.02136 0.01701 -0.00723 0.02418 0.00540 -0.00394 0.01282 -0.00937 0.04372 0.00163 -0.01026 -0.00015 -0.05663 -0.00305 1.12002 0.93708 -0.32601 -0.04430 0.00960 0.13764 -0.14011 0.02970 -0.08306 -0.40378 -0.02358 0.28528 0.01047 -0.24533 0.07221 0.13648 -0.03857 0.32794 -0.41545 0.00795 -0.32693 -0.27201 -0.05233 0.13860 -0.59185 0.15354 -0.41679 -0.05390 -0.23088 0.10849 0.53165 -0.37840 -0.26817 0.49313 0.07461 0.23497 -0.44053 0.08168 -0.06555 -0.11269 0.02513 -0.14643 -0.09296 0.03756 -0.13214 0.02274 0.00206 -0.07262 -0.03701 -0.26200 -0.20948 -0.07495 -0.10195 0.08652 -0.18106 0.06231 -0.02717 -0.09044 0.02454 0.02749 -0.37524 -0.17091 -0.42765 0.11537 0.19538 -0.20860 -0.24423 -0.13814 0.28123 -0.21761 0.42776 -0.01921 -0.05916 -0.00463 -0.01828 -0.02220 0.08895 -0.09264 0.17354 -0.04710 -0.17445 0.31435 0.12824 -0.03682 0.00242 0.11171 0.17737 0.16344 -0.25071 -0.26920 0.13830 0.31334 -0.18567 -0.02614 0.26596 -0.08524 0.12625 -0.05605 -0.01479 0.12667 -0.35802 0.11795 0.17083 0.42294 0.41630 -0.35532 -0.07273 -0.49004 -0.58424 0.51920 0.53557 -1.35209 0.07478 0.04662 -0.78100 0.10541 -0.46985 1.54348 0.57800 -1.08822 -0.89257 1.06780 0.05036 -0.23986 -0.06841 0.38506 0.11435 -0.39083 -0.49310 -0.09100 0.14211 0.05781 -0.32565 -0.20003 0.43182 -0.23570 0.16875 0.28682 0.12861 0.09018 -0.08640 -0.32426 0.19587 -0.00671 -0.01004 0.01890 0.10311 -0.08173 -0.07330 0.11845 0.04638 0.02133 0.19753 -0.04853 -0.20660 -0.01916 0.05907 0.07289 0.14221 -0.25082 0.27953 -0.19579 -0.22892 0.09830 -0.52717 0.57310 0.06052 -0.04778 -0.48054 -0.08731 0.11425 0.01359 -0.00732 -0.01471 -0.02572 -0.01273 -0.00170 -0.05297 0.00023 -0.00828 -0.00981 0.00034 0.01457 0.02182 -0.01033 0.00624 -0.02738 0.00869 0.00025 -0.00924 0.00081 -0.00178 -0.00064 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 1 -2.1075 2.8758 0.0796 3.5663 -142.4609 -117.4054 -146.3904 2.4302 17.0482 -1.0626 -7.0420 18.0135 -10.9715 2.4302 17.0482 -1.0626 -169.3225 9.9098 0.5340 12.6379 7.0318 -23.6330 -3.9874 3.8552 4.3980 37.8639 -14196.4582 -4893.2388 -861.8521 298.4009 130.7096 -60.8712 -11.7819 84.5765 -2.4463 -2925.2160 -2678.9134 -956.0255 64.6131 -49.7651 7.9484 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1967999999998 AuxInfo=1/0/N:15,16,17,18,13,14,21,22,11,12,7,8,9,10,19,20,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:15.3,16.3,21.1,22.1/rA:52O1O1NNNNCCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s7;s4;s4s9;s3;s4;s11;s12;;s15;s15;s16;s1s5s13;s2s6s14;s5s17;s6s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;s22;s22;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2413923 0.0801824 0.0629625 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= 256 256 256 256 256 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 18528 NPrTT= 92358 LenC2= 13584 LenP2D= 40115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.04D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 253 253 253 253 253 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -995.224167212080 -995.197011047148 0.027156164932 -995.552750532012 -0.355739484863 -995.443770123158 0.108980408853 -995.697875163468 -0.254105040310 -995.731393460143 -0.033518296675 -995.731716946819 -0.000323486677 -995.731853389549 -0.000136442729 -995.731872712496 -0.000019322947 -995.731905039507 -0.000032327011 -995.731901761719 0.000003277788 -995.731907368180 -0.000005606460 -995.731907790790 -0.000000422610 -995.731907834725 -0.000000043935 -995.731907835319 -0.000000000594 -995.731907835320 -0.000000000001 -995.731907835353 -0.000000000033 -995.731907835 17 9.924574197053e+02 -5.742832525540e+03 2.043437416298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257214 IEndB= 257214 NGot= 402653184 MDV= 402491291 LenX= 402491291 LenY= 402412450 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.29163905e-01 1.13144333e+00 3.13029336e-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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000231789 -0.001030232 -0.054979210 -0.000376873 -0.002603696 0.055108759 0.015081044 0.027078467 0.002581130 0.028334337 0.012307705 -0.002805640 0.008449207 -0.013465586 -0.000779679 -0.008726175 -0.012273574 0.000262170 0.006444206 -0.028084621 -0.002041229 -0.017783106 -0.017969026 0.017849279 -0.025646401 -0.002754548 -0.017953005 -0.012372324 -0.025767523 0.001754359 0.011601229 0.023540078 -0.006155620 0.024393279 0.010691890 0.006385058 0.000281234 -0.002169503 -0.000968590 -0.001982233 -0.001575610 0.000894271 0.004301224 0.001459661 -0.003741073 0.004486721 -0.000100418 0.006236066 -0.008079960 0.000150294 -0.003423687 0.003010413 0.000864055 -0.003474525 -0.002255068 0.006362670 0.053554299 0.002716558 0.007430344 -0.053590032 -0.003624322 0.012051587 -0.002621623 0.001617491 0.011073411 0.007436091 -0.002287104 -0.001316071 -0.010060177 0.006235447 -0.006357888 0.000836774 -0.003171158 -0.002252492 0.008384295 -0.009242322 0.002376098 -0.004896636 -0.005555555 0.007429398 0.005344393 -0.004105883 0.000442752 -0.008205632 0.000998217 -0.008843164 -0.001174297 -0.002455909 -0.000085201 0.010094497 0.004363939 0.001494019 -0.002589061 -0.007977316 -0.004239156 -0.005227976 -0.008699459 0.001612278 0.005250806 0.004377057 -0.001735507 0.002562034 -0.003850774 -0.003169208 0.006739994 0.004390423 -0.001193669 0.005630979 0.002458936 -0.003798043 -0.005805859 -0.004805418 0.000500003 -0.006637612 0.001301782 -0.006252848 0.004273440 0.001571018 0.006672399 0.006361949 -0.001589991 0.007181820 -0.005058124 -0.002632713 -0.005872249 -0.004503746 -0.001701206 0.006480939 -0.004926407 0.000149575 -0.005050114 -0.004970639 -0.000283725 -0.005106513 0.004012946 0.002208435 0.005797752 0.004918715 0.003322227 -0.001456033 -0.004842211 0.001322547 0.009072485 0.001851203 -0.000360215 0.009016611 -0.001530254 -0.004163191 -0.001395351 0.004688724 0.000754777 -0.002575772 0.003370224 -0.000674711 -0.002593099 -0.003419911 0.055108759 0.011887359 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -995.758739886438 -995.758748687325 -0.000008800888 -995.758748594189 0.000000093137 -995.758748736133 -0.000000141945 -995.758748755980 -0.000000019847 -995.758748759334 -0.000000003354 -995.758748759483 -0.000000000149 -995.758748759454 0.000000000029 -995.758748759 8 9.908259501663e+02 -5.655043823474e+03 2.000674428940e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257214 IEndB= 257214 NGot= 402653184 MDV= 402491291 LenX= 402491291 LenY= 402412450 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.726689 -18.726163 -14.026341 -14.026052 -13.999179 -13.998677 -9.996987 -9.996517 -9.933462 -9.932910 -9.922255 -9.922219 -9.921951 -9.921861 -9.921733 -9.921423 -9.905874 -9.905325 -9.898959 -9.898827 -9.897442 -9.897401 -0.939645 -0.939207 -0.876912 -0.876363 -0.840699 -0.840330 -0.735141 -0.718134 -0.712508 -0.693301 -0.656900 -0.627061 -0.612471 -0.585440 -0.554030 -0.552475 -0.549665 -0.542235 -0.523737 -0.522632 -0.521437 -0.514216 -0.460411 -0.458824 -0.446479 -0.444214 -0.439884 -0.436705 -0.417595 -0.407676 -0.406418 -0.400704 -0.395438 -0.394533 -0.383478 -0.373816 -0.371517 -0.357833 -0.355733 -0.350715 -0.337276 -0.336505 -0.330642 -0.330103 -0.323118 -0.319435 -0.311435 -0.309779 -0.306471 -0.301196 -0.293852 -0.287244 -0.285820 -0.285222 -0.280815 -0.272758 -0.271948 -0.215642 -0.214215 -0.200187 -0.199906 -0.182727 -0.182126 -0.019720 -0.019017 0.041891 0.047602 0.062958 0.063604 0.073520 0.073967 0.085035 0.085982 0.090779 0.091173 0.093296 0.100420 0.101803 0.109183 0.120303 0.125267 0.127374 0.129154 0.134609 0.136193 0.138321 0.143645 0.145834 0.148641 0.153774 0.156685 0.160759 0.162933 0.165587 0.167363 0.172114 0.174885 0.181033 0.187233 0.188140 0.191314 0.203381 0.204823 0.205387 0.210670 0.211328 0.217703 0.219997 0.226896 0.228376 0.229666 0.231758 0.242346 0.247949 0.254880 0.261809 0.267690 0.269221 0.271567 0.275369 0.284835 0.287850 0.293279 0.302238 0.305964 0.308406 0.310166 0.311138 0.321226 0.330905 0.332508 0.340726 0.343282 0.348131 0.353827 0.362008 0.364658 0.369646 0.370747 0.379246 0.381276 0.386565 0.388817 0.391858 0.405393 0.407519 0.418073 0.424449 0.434342 0.443083 0.446912 0.448954 0.454803 0.466885 0.476775 0.477397 0.494539 0.501530 0.506711 0.508155 0.517633 0.522679 0.541773 0.552856 0.563631 0.576388 0.590427 0.617766 0.644127 0.644966 0.651104 0.684432 0.688193 0.697335 0.731471 0.748974 0.775845 0.780404 0.795000 0.805038 0.816744 0.830839 0.843838 0.853751 0.857256 0.863924 0.866891 0.874224 0.895806 0.896683 0.903266 0.909801 0.921220 0.927226 0.944263 0.971891 0.975780 0.980082 0.985458 0.991878 1.003909 1.007343 1.016826 1.033381 1.057974 1.069527 1.092373 1.099118 1.103435 1.104833 1.109771 1.119766 1.135909 1.141808 1.152320 1.165568 1.175515 1.193880 1.199283 1.212376 1.214644 1.219500 1.225259 1.234161 1.259307 1.266812 1.328948 1.355604 1.360848 1.446476 1.461501 1.484997 1.491789 1.499333 1.713564 1.718949 22.408531 22.409632 22.476648 22.479348 22.480425 22.552675 22.570313 22.571414 22.593387 22.596325 22.596804 22.636677 22.653338 22.654794 22.666071 22.676857 31.481940 31.483865 31.509645 31.509915 41.570700 41.571827 29.117746 29.117745 22.045840 22.045880 22.048731 22.048739 15.958327 15.958303 15.958835 15.958789 15.958502 15.957988 15.957052 15.958613 15.957848 15.957101 15.955666 15.955665 15.958778 15.957696 15.957642 15.957648 2.439772 2.439363 1.727977 1.728035 2.104394 2.106739 1.385041 1.468521 1.467996 1.481776 1.527194 1.598622 1.614090 1.570126 1.421551 1.371055 1.508707 1.460357 1.459429 1.423718 1.470735 1.398843 1.176710 1.242725 1.056337 1.033621 1.069290 1.164965 1.087896 1.255433 1.148894 1.357760 1.171544 1.217309 1.447122 1.236159 1.278292 1.298413 1.258300 1.306204 1.883467 1.768189 1.075029 1.072918 1.490459 1.483656 1.282533 1.301204 1.311097 1.281587 1.295733 1.153332 1.346865 1.394655 1.476131 1.526533 1.540262 1.987859 1.969972 2.224492 2.218748 1.796628 1.801476 2.119479 2.133268 1.190688 1.223178 1.407797 1.432021 1.570262 1.566341 0.960923 1.204785 1.192518 1.187690 1.222227 1.286520 1.241390 1.194279 1.383878 1.372638 1.381640 1.280810 1.213022 1.188798 1.203710 1.108781 1.212833 1.288783 1.244772 1.231018 1.341572 1.297957 1.147511 1.259303 1.308184 1.161687 1.170217 1.319095 1.321834 1.231787 1.565543 1.485722 1.297165 1.297433 1.245988 1.633946 1.323195 1.304646 1.232409 1.191175 1.581749 1.695864 1.478090 1.324902 1.630891 1.488248 1.486697 1.609042 1.505633 1.359404 1.472707 1.381292 1.465682 1.254539 1.432835 1.414970 1.329010 1.767315 1.545025 1.649793 1.632426 1.785437 1.640798 1.850894 1.982578 2.017567 2.261223 2.254770 2.049443 2.405106 2.462652 2.654046 2.429113 1.925818 1.962079 1.759186 2.170192 2.109960 2.315538 1.975230 2.537087 2.060022 1.850984 2.084824 2.517745 2.383931 2.602396 1.760602 2.666513 2.594812 2.498159 1.697246 1.974317 1.732140 2.155905 1.814236 2.076895 2.182840 2.160166 2.108848 2.127493 2.186357 2.198353 2.410831 2.357529 2.479709 2.461374 2.447911 2.306804 2.875660 2.685691 2.627743 2.653171 2.548000 2.803932 2.686356 2.963336 2.960600 2.999031 2.973972 2.708505 2.893894 2.905025 2.696715 2.930526 2.940516 3.030070 2.954929 2.969572 2.755060 2.789151 2.694449 2.889742 2.638398 2.588424 2.605795 2.646967 2.602968 2.619506 2.576092 2.609544 2.646475 2.637993 2.762366 2.642935 2.597804 2.737853 2.686114 2.685419 2.733549 2.766418 2.790906 2.774855 2.772462 2.829348 2.973262 3.191622 3.242835 3.443335 3.437291 3.332614 3.685268 3.385382 5.160804 5.120157 57.407026 57.406898 57.415281 57.409277 57.410243 57.411628 57.403371 57.403350 57.402850 57.379387 57.378937 57.391374 57.382578 57.382997 57.381315 57.372287 80.073992 80.073927 80.072629 80.072700 105.844583 105.844527 9.908259501663D+02 PT17184.500S 2017-04-21T06:06:34.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13244 0.85926 0.97010 0.83966 1.06331 1.27556 1.07138 0.38581 0.43258 0.20671 1.13244 0.85926 0.97008 0.83953 1.07228 1.26392 1.07415 0.38924 0.42739 0.20860 1.15973 0.83032 0.87551 0.80305 1.02032 0.88562 1.04075 0.19792 0.00239 0.22483 1.15973 0.83032 0.87552 0.80360 0.96623 0.93230 1.04817 0.09802 0.09482 0.23218 1.15913 0.83117 0.82352 0.69233 1.16620 0.98764 0.97471 0.47124 0.11089 0.14029 1.15913 0.83117 0.82363 0.69218 1.15923 0.99418 0.97489 0.45906 0.12408 0.14037 1.17420 0.81430 0.75035 0.57500 0.90581 0.84179 0.93869 0.15489 0.10316 0.18345 1.17420 0.81430 0.75073 0.57708 0.85895 0.88371 0.94387 0.11246 0.14302 0.20541 1.17421 0.81430 0.75089 0.57682 0.81918 0.91912 0.94798 0.08670 0.16221 0.21317 1.17420 0.81430 0.75031 0.57496 0.86239 0.88165 0.94250 0.11781 0.13311 0.18863 1.17430 0.81418 0.73771 0.61925 0.94926 0.84541 0.85950 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5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13251 0.85921 0.97176 0.85623 1.05763 1.29049 1.03147 0.39481 0.45814 0.22665 1.13251 0.85921 0.97170 0.85654 1.11057 1.23668 1.03225 0.40806 0.44776 0.22369 1.15985 0.83030 0.87583 0.83120 0.92871 0.84482 1.11988 0.16845 -0.01051 0.34876 1.15985 0.83030 0.87578 0.83140 0.89755 0.88415 1.11176 0.08869 0.07307 0.34469 1.15919 0.83114 0.82740 0.70181 1.14499 0.97355 0.98426 0.46161 0.12249 0.16338 1.15919 0.83114 0.82702 0.70393 1.10978 1.01134 0.98195 0.39564 0.19118 0.16025 1.17430 0.81434 0.74909 0.59466 0.85271 0.85880 0.93056 0.08414 0.14928 0.20261 1.17430 0.81434 0.74932 0.59698 0.87578 0.84771 0.91828 0.10872 0.14453 0.19420 1.17430 0.81434 0.74930 0.59695 0.80967 0.89116 0.94096 0.07640 0.15869 0.21232 1.17430 0.81434 0.74907 0.59473 0.86938 0.84461 0.92807 0.12916 0.11244 0.19450 1.17437 0.81424 0.73789 0.63065 0.89240 0.81749 0.91048 0.12685 0.07409 0.21575 1.17437 0.81424 0.73782 0.63063 0.92177 0.81691 0.88198 0.20423 0.04861 0.16296 1.17425 0.81416 0.72630 0.65185 0.89052 0.88658 0.90677 0.14183 0.16636 0.17269 1.17425 0.81416 0.72620 0.65179 0.92703 0.86187 0.89516 0.23314 0.09375 0.15569 1.17431 0.81423 0.72423 0.61381 0.86116 0.91405 0.87782 0.05604 0.19439 0.13842 1.17431 0.81424 0.72418 0.61391 0.86084 0.91466 0.87787 0.05915 0.19184 0.13824 1.17431 0.81422 0.72530 0.61549 0.84980 0.92535 0.88070 0.04105 0.20138 0.13666 1.17430 0.81422 0.72531 0.61552 0.84959 0.92547 0.88113 0.03468 0.20559 0.13793 1.17458 0.81412 0.79033 0.25359 0.73756 0.87247 0.85809 0.14845 0.07038 0.03666 1.17458 0.81413 0.79016 0.25466 0.75992 0.84588 0.86241 0.13638 0.08283 0.03365 1.17431 0.81425 0.73084 0.63779 0.91468 0.79919 0.91977 0.11878 0.10308 0.18972 1.17432 0.81425 0.73099 0.63733 0.89934 0.81742 0.91613 0.10439 0.11979 0.18906 0.51226 0.27129 0.51505 0.24664 0.51521 0.24667 0.51172 0.26564 0.51176 0.26593 0.51520 0.24664 0.51504 0.24647 0.51228 0.27140 0.51481 0.25441 0.50932 0.27254 0.50932 0.27322 0.51486 0.25601 0.50716 0.25566 0.51214 0.26465 0.51194 0.26423 0.50696 0.25290 0.51388 0.28880 0.51333 0.30052 0.51329 0.30125 0.51392 0.28658 0.51243 0.28952 0.51174 0.26195 0.51177 0.26098 0.51243 0.28954 0.50821 0.23537 0.51443 0.27776 0.51448 0.27734 0.50849 0.23566 0.49710 0.20276 0.49712 0.20295 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 O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.278908 -0.278976 -0.097281 -0.097247 -0.369838 -0.371425 -0.410500 -0.424169 -0.424099 -0.410613 -0.394211 -0.393515 -0.531313 -0.533057 -0.368465 -0.369232 -0.364238 -0.363747 0.243774 0.245402 -0.402418 -0.403028 0.216456 0.238307 0.238122 0.222643 0.222310 0.238168 0.238485 0.216319 0.230781 0.218140 0.217460 0.229136 0.237184 0.223207 0.223831 0.240145 0.197323 0.186156 0.185469 0.199500 0.198044 0.226307 0.227251 0.198030 0.256423 0.207804 0.208183 0.255849 0.300138 0.299934 0.00000 -7.08718965e-02 6.35518681e-01 -3.16634843e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1801 1.6153 -0.0805 1.6273 -142.8676 -117.2043 -147.3870 2.6239 16.0577 -3.1131 -7.0479 18.6153 -11.5674 2.6239 16.0577 -3.1131 15.1104 -2.2401 -1.6891 21.4640 -62.8500 -29.2974 2.3396 7.5013 -7.5328 56.1237 -15405.1091 -5211.4101 -667.2564 772.3675 182.9618 659.8413 12.8594 -36.0984 24.9221 -3297.7058 -3059.5687 -1026.6189 -16.2783 -50.3252 292.3016 0 -995.7587488 3.596E-9 4.876E-6 -5.2399752,13.8400339,-8.6000587,1.9508262,11.9384846,-2.3144811 C01 [X(C16H30N4O2)] -0.0708719 0.6355187 -0.0316635 @ 0.000000962 -0.000001748 -0.000006947 0.000001095 0.000002676 -0.000000847 0.000006004 0.000001070 0.000020787 0.000013016 -0.000012357 -0.000015141 -0.000011913 -0.000006138 -0.000004094 -0.000011270 0.000000884 -0.000004558 0.000001059 0.000004849 0.000000731 -0.000007236 -0.000006482 -0.000009355 -0.000018248 0.000004853 -0.000002424 -0.000003730 0.000004426 0.000004565 -0.000011438 -0.000008276 -0.000006727 -0.000010176 0.000012681 0.000011599 0.000004407 0.000003899 -0.000003268 0.000007503 -0.000008932 0.000000899 -0.000002301 0.000000340 0.000002143 -0.000000649 -0.000001870 -0.000002701 0.000010652 -0.000001938 0.000004049 0.000003211 0.000001454 0.000006666 0.000007977 -0.000000537 0.000012234 0.000003352 -0.000000685 0.000002937 -0.000005101 0.000003606 0.000000461 -0.000000547 0.000000509 0.000000248 -0.000002418 -0.000002044 0.000001705 -0.000002507 -0.000004310 -0.000001138 0.000001852 0.000001729 0.000002728 0.000002365 0.000001019 0.000000413 0.000005388 -0.000000708 0.000001533 0.000001938 0.000002312 0.000000479 0.000000153 0.000002047 0.000000496 0.000000691 -0.000000066 -0.000000087 -0.000000006 -0.000001101 -0.000000996 0.000002868 -0.000001442 0.000002202 0.000003264 0.000000661 -0.000003764 -0.000000139 0.000001208 -0.000002562 -0.000002463 0.000001363 -0.000000807 -0.000002020 -0.000001673 0.000001514 -0.000001614 0.000000861 -0.000000741 -0.000000433 0.000005449 0.000001185 -0.000000531 0.000002033 -0.000001141 0.000001101 -0.000000226 -0.000001882 0.000000635 0.000000586 0.000001310 0.000001677 0.000000325 -0.000000314 -0.000000817 -0.000000975 -0.000000862 -0.000001617 -0.000000361 -0.000001251 -0.000000834 0.000000730 -0.000000605 0.000001361 -0.000002130 -0.000001520 0.000000325 -0.000003301 0.000000998 0.000002461 -0.000000011 -0.000001127 0.000002589 -0.000000518 -0.000003165 0.000001630 0.000002349 -0.000003869 0.000004954 0.000001463 -0.000000594 0.000003518 0.000002448 0.000000602 280.1967999999998 AuxInfo=1/0/N:15,16,17,18,13,14,21,22,11,12,7,8,9,10,19,20,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:15.3,16.3,21.1,22.1/rA:52O1O1NNNNCCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s7;s4;s4s9;s3;s4;s11;s12;;s15;s15;s16;s1s5s13;s2s6s14;s5s17;s6s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;s22;s22;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000012926 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C16H30N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.1967999999998 0 1 AuxInfo=1/0/N:15,16,17,18,13,14,21,22,11,12,7,8,9,10,19,20,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:15.3,16.3,21.1,22.1/rA:52O1O1NNNNCCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s7;s4;s4s9;s3;s4;s11;s12;;s15;s15;s16;s1s5s13;s2s6s14;s5s17;s6s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;s22;s22;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22522.inp" -scrdir="/scratch/" chk=000012926-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 000012926 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000251 0.000069 0.119745 0.023957 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.482169e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1667.7846570042 280 648 280 85 85 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 52 52 52 1.00e+00 60 F C16H30N4O2 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 0 280.1967999999998 AuxInfo=1/0/N:15,16,17,18,13,14,21,22,11,12,7,8,9,10,19,20,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:15.3,16.3,21.1,22.1/rA:52O1O1NNNNCCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s7;s4;s4s9;s3;s4;s11;s12;;s15;s15;s16;s1s5s13;s2s6s14;s5s17;s6s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;s22;s22;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2413923 0.0801824 0.0629625 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= 18528 NPrTT= 92358 LenC2= 13584 LenP2D= 40115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.04D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 253 253 253 253 253 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -995.274751047708 -995.139986530196 0.134764517513 -995.541429975901 -0.401443445705 -995.627865452523 -0.086435476622 -995.752181871810 -0.124316419287 -995.758080910391 -0.005899038581 -995.758780052298 -0.000699141907 -995.758813911046 -0.000033858748 -995.758604173788 0.000209737258 -995.758603252647 0.000000921142 -995.758605301361 -0.000002048714 -995.758606423040 -0.000001121679 -995.758606637425 -0.000000214385 -995.758606642313 -0.000000004889 -995.758606642339 -0.000000000026 -995.758606642331 0.000000000008 -995.758606642 16 9.908265855064e+02 -5.655044790732e+03 2.000674941579e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257686 IEndB= 257686 NGot= 402653184 MDV= 402490819 LenX= 402490819 LenY= 402411978 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652380 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= 580000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 2.13D+02 3.84D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 7.63D+01 1.55D+00. 156 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 1.33D-01 2.71D-02. 156 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 5.13D-05 4.63D-04. 70 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 3.82D-09 4.37D-06. 3 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 2.06D-13 2.90D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 697 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.962 4.510 232.524 3.574 -0.794 170.862 299.869 1.083 335.942 21.256 -1.538 338.853 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4964.700S 2017-04-21T06:27:25.000+02:00 -18.72669 -18.72616 -14.02634 -14.02604 -13.99917 -13.99867 -9.99699 -9.99652 -9.93346 -9.93290 -9.92225 -9.92222 -9.92195 -9.92186 -9.92173 -9.92141 -9.90587 -9.90532 -9.89894 -9.89881 -9.89743 -9.89738 -0.93964 -0.93920 -0.87691 -0.87636 -0.84070 -0.84033 -0.73513 -0.71813 -0.71250 -0.69330 -0.65690 -0.62706 -0.61247 -0.58544 -0.55403 -0.55247 -0.54966 -0.54223 -0.52373 -0.52263 -0.52144 -0.51421 -0.46041 -0.45882 -0.44647 -0.44421 -0.43988 -0.43670 -0.41759 -0.40767 -0.40641 -0.40070 -0.39543 -0.39453 -0.38347 -0.37381 -0.37151 -0.35783 -0.35573 -0.35071 -0.33727 -0.33650 -0.33064 -0.33010 -0.32312 -0.31943 -0.31143 -0.30978 -0.30647 -0.30119 -0.29385 -0.28724 -0.28582 -0.28521 -0.28081 -0.27276 -0.27195 -0.21564 -0.21421 -0.20019 -0.19990 -0.18272 -0.18213 -0.01972 -0.01902 0.04190 0.04760 0.06296 0.06362 0.07353 0.07399 0.08505 0.08600 0.09079 0.09118 0.09331 0.10042 0.10180 0.10921 0.12032 0.12528 0.12739 0.12916 0.13463 0.13620 0.13833 0.14367 0.14584 0.14865 0.15379 0.15670 0.16077 0.16294 0.16560 0.16737 0.17213 0.17490 0.18105 0.18724 0.18815 0.19133 0.20340 0.20482 0.20540 0.21068 0.21133 0.21771 0.22002 0.22691 0.22838 0.22965 0.23177 0.24235 0.24794 0.25488 0.26182 0.26770 0.26923 0.27157 0.27540 0.28483 0.28784 0.29330 0.30228 0.30599 0.30842 0.31018 0.31117 0.32127 0.33091 0.33255 0.34074 0.34329 0.34814 0.35383 0.36202 0.36468 0.36966 0.37079 0.37927 0.38129 0.38658 0.38881 0.39187 0.40540 0.40754 0.41809 0.42447 0.43436 0.44309 0.44694 0.44897 0.45482 0.46687 0.47678 0.47741 0.49455 0.50154 0.50672 0.50818 0.51763 0.52269 0.54173 0.55289 0.56365 0.57637 0.59038 0.61775 0.64414 0.64497 0.65110 0.68443 0.68821 0.69735 0.73145 0.74899 0.77585 0.78042 0.79504 0.80502 0.81675 0.83086 0.84386 0.85376 0.85728 0.86393 0.86691 0.87423 0.89582 0.89668 0.90328 0.90981 0.92122 0.92724 0.94428 0.97190 0.97578 0.98008 0.98549 0.99188 1.00393 1.00735 1.01683 1.03339 1.05799 1.06954 1.09239 1.09911 1.10344 1.10484 1.10977 1.11977 1.13591 1.14181 1.15232 1.16557 1.17552 1.19389 1.19930 1.21239 1.21465 1.21951 1.22526 1.23416 1.25931 1.26682 1.32896 1.35559 1.36086 1.44647 1.46148 1.48498 1.49180 1.49932 1.71355 1.71894 22.40853 22.40964 22.47667 22.47935 22.48044 22.55269 22.57031 22.57141 22.59340 22.59632 22.59681 22.63670 22.65334 22.65479 22.66609 22.67689 31.48195 31.48386 31.50965 31.50992 41.57070 41.57183 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 O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.278928 -0.278982 -0.097390 -0.097217 -0.369793 -0.371508 -0.410452 -0.423937 -0.424055 -0.410635 -0.394191 -0.393580 -0.531439 -0.532901 -0.368363 -0.369135 -0.364122 -0.363483 0.243803 0.245315 -0.402305 -0.402807 0.216433 0.238270 0.238076 0.222587 0.222327 0.238123 0.238506 0.216281 0.230798 0.218115 0.217449 0.229149 0.237168 0.223221 0.223773 0.240120 0.197285 0.186100 0.185400 0.199463 0.197984 0.226275 0.227144 0.197958 0.256384 0.207762 0.208099 0.255789 0.300112 0.299953 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N N N C C C C C C C C C C C C C C C C -0.278928 -0.278982 -0.097390 -0.097217 -0.069681 -0.071555 0.044250 0.036727 0.036396 0.044152 0.054722 0.053017 -0.071050 -0.069008 0.015021 0.015728 0.060138 0.061619 0.243803 0.245315 0.061841 0.061081 0.00000 -1.57229361e-01 -6.20393339e-01 2.52917368e-02 2.15962320e+02 4.51040390e+00 2.32524190e+02 3.57410186e+00 -7.94328705e-01 1.70862479e+02 -15.1359 -11.6790 -6.9383 -4.2563 -1.0972 -0.0009 -0.0002 0.0006 14.0627 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.2528 -6.0720 13.5197 17.7801 21.1732 27.4288 36.2835 52.3508 59.6133 70.9095 80.5580 97.8411 105.1332 113.4672 118.0847 129.9952 154.3272 158.3934 189.8309 245.2388 257.8746 272.2636 276.0060 308.8236 330.1959 356.4818 365.8446 394.2385 400.0408 440.4683 447.4913 485.2075 518.4032 555.9324 557.5483 605.6580 618.8472 664.5309 670.8134 719.7605 731.2816 736.7691 761.0581 787.7480 790.2084 800.4072 811.5667 816.7221 821.3987 832.0239 860.3733 887.7485 899.6047 919.9275 959.5690 969.2359 975.0710 984.5459 986.5802 990.8746 1034.1126 1037.5479 1056.5436 1058.4134 1062.2556 1062.4642 1069.9631 1071.3889 1079.2049 1079.5770 1098.6397 1101.6310 1105.8806 1119.2122 1125.0832 1127.0903 1140.8167 1141.8074 1151.8886 1186.2465 1188.3764 1212.0745 1226.1485 1230.5797 1241.9071 1257.9121 1260.2140 1263.0336 1279.5802 1280.4016 1286.0491 1286.3393 1290.5898 1308.2090 1310.1967 1319.6165 1345.4254 1348.2173 1361.1704 1362.2110 1367.9576 1369.3366 1444.4778 1445.5189 1446.4599 1447.6533 1453.6056 1453.8751 1454.5095 1458.4775 1464.8982 1465.8078 1467.9572 1480.1269 1482.4929 1484.6349 1485.5268 1487.1742 1612.3028 1612.4139 2923.1106 2923.5469 2946.6473 2952.9424 2973.9661 2974.7970 2988.2846 2991.0529 2992.5204 2993.8826 2994.5408 3012.1383 3029.2562 3030.7382 3040.8622 3048.2722 3052.4937 3052.5446 3058.9763 3060.6187 3062.2196 3062.7367 3072.7186 3073.4654 3163.2485 3163.3989 3180.7633 3180.9425 3560.2179 3560.7518 3.6135 4.9458 5.0176 5.6921 6.5641 3.2731 3.0979 3.0767 3.6773 3.3515 2.0408 3.4175 2.9100 2.6557 2.8498 2.9724 2.4487 2.8032 4.4580 3.8036 3.9920 3.0273 2.8288 3.3851 2.5590 2.8871 2.5008 2.7151 2.6627 3.0115 2.9080 2.3895 1.8458 1.3321 1.3725 2.9734 2.8319 4.2871 4.2627 1.3353 2.3322 2.1247 1.4867 1.3304 1.3686 2.6487 2.7674 1.3876 1.3560 2.4903 2.4490 3.2435 1.9904 2.8249 1.9188 1.2808 1.3721 1.6854 1.8623 2.0182 2.2136 2.4038 2.1567 2.0747 1.3355 1.3692 2.3754 2.3519 1.3345 1.3437 2.3993 2.4151 2.3327 2.0234 1.8445 2.0844 1.4816 1.4688 1.4173 1.5127 1.5276 1.2804 1.4950 1.5330 1.3126 2.0609 2.9341 1.9038 1.2223 1.2206 1.1287 1.0942 1.2129 1.4250 1.4315 1.2752 1.4651 1.5713 1.4020 1.3722 1.3500 1.3713 1.1392 1.0974 1.1225 1.1122 1.0807 1.0853 1.0843 1.0706 1.0921 1.1501 1.1489 1.1400 1.1084 1.1056 1.7336 1.8459 6.1677 6.2147 1.0665 1.0666 1.0585 1.0595 1.0617 1.0635 1.0925 1.0598 1.0597 1.0652 1.0652 1.0994 1.0931 1.0932 1.1001 1.1014 1.0511 1.0510 1.1007 1.1005 1.0627 1.0631 1.1009 1.1012 1.1147 1.1145 1.1155 1.1154 1.0779 1.0779 0.0004 0.0001 0.0005 0.0011 0.0017 0.0015 0.0024 0.0050 0.0077 0.0099 0.0078 0.0193 0.0190 0.0201 0.0234 0.0296 0.0344 0.0414 0.0947 0.1348 0.1564 0.1322 0.1270 0.1902 0.1644 0.2162 0.1972 0.2486 0.2511 0.3442 0.3431 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