Gaussian 09 GINC-KIMIK2156 CBGUSER 000122693 EM64L-G09RevD.01 27-Aug-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 367.14349999999973 0 1 AuxInfo=1/0/N:25,26,18,13,19,10,21,15,12,23,16,9,20,7,17,24,11,22,8,14,6,2,1,5,4,3/E:(1,2)/CRV:5.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,24.2/rA:52ClClONN2CCC3CCC3C3CC3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s3;;s10;s9s11;s10;s1s8;s8;s4;s4s5;s11;s13;s14;s15;s2s20s21;s5s16;s19;s24;s24;s6;s7;s7;s9;s9;s10;s10;s12;s13;s13;s15;s16;s17;s18;s18;s18;s19;s20;s21;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-330.inp" -scrdir="/scratch/" chk=000122693.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000122693 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 3 3 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 10 11 11 12 13 13 13 14 15 15 16 16 17 18 18 18 19 19 20 20 21 21 23 24 24 25 25 25 26 26 26 14 22 6 9 7 16 17 17 23 7 8 27 28 29 14 15 12 30 31 11 13 32 33 12 18 34 19 35 36 20 21 37 23 38 39 40 41 42 24 43 22 44 22 45 46 25 26 47 48 49 50 51 52 1.7262 1.7209 1.4212 1.4213 1.4579 1.3574 1.3581 1.3145 1.3724 1.5354 1.512 1.094 1.0969 1.0965 1.3858 1.3866 1.4956 1.0954 1.0939 1.5144 1.5344 1.0972 1.0981 1.3474 1.5074 1.0893 1.5038 1.0925 1.0974 1.3948 1.3949 1.0858 1.3751 1.0811 1.0809 1.0911 1.0937 1.0955 1.3463 1.0897 1.3949 1.088 1.3949 1.087 1.0802 1.5056 1.5022 1.0951 1.095 1.0921 1.0945 1.0912 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 16 17 3 3 3 7 7 8 4 4 4 6 6 28 6 6 14 3 3 3 12 12 30 11 11 11 13 13 32 10 10 12 9 9 11 10 10 10 19 19 35 1 1 8 8 8 21 4 4 23 4 4 5 11 11 11 40 40 41 13 13 24 14 14 22 15 15 22 2 2 20 5 5 16 19 19 25 24 24 24 47 47 48 24 24 24 50 50 51 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 9 16 17 17 23 7 8 27 8 27 27 6 28 29 28 29 29 14 15 15 12 30 31 30 31 31 13 32 33 32 33 33 12 18 18 11 34 34 19 35 36 35 36 36 8 20 20 21 37 37 23 38 38 5 39 39 40 41 42 41 42 42 24 43 43 22 44 44 22 45 45 20 21 21 16 46 46 25 26 26 47 48 49 48 49 49 50 51 52 51 52 52 111.5363 125.778 125.7189 108.5031 104.7564 109.0002 108.5216 106.7529 113.2536 106.0279 113.0306 113.634 107.4561 105.2821 110.9351 111.903 107.239 121.0357 117.7131 121.2512 108.5866 111.956 111.0113 105.7116 112.442 107.0487 113.7548 108.8155 109.8571 109.055 109.0837 105.9805 124.8465 115.1407 119.996 127.9672 114.6469 117.3839 112.6109 109.7366 108.0655 112.8416 107.6003 105.6113 121.8906 118.7254 119.384 119.3677 121.9262 118.6979 104.3005 123.2041 132.4953 111.2703 122.8209 125.9085 114.9613 110.6499 109.7723 105.9285 107.1208 108.1162 128.119 114.1082 117.7571 119.9987 120.0966 119.9047 119.9964 119.2006 120.8026 120.0315 119.9664 120.002 111.1697 121.2867 127.5436 120.3193 125.3638 114.3134 109.899 112.4427 110.8294 107.8816 107.9936 107.6385 110.1157 113.8895 109.9548 107.6189 108.2419 106.8176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 6 16 16 16 17 17 17 7 7 17 17 7 7 16 16 23 23 17 17 3 3 3 8 8 8 27 27 27 3 3 7 7 27 27 6 6 15 15 6 6 14 14 3 3 30 30 31 31 13 13 32 32 33 33 11 11 11 32 32 32 33 33 33 10 10 18 18 10 10 10 12 12 12 10 10 35 35 36 36 1 1 8 8 8 8 37 37 4 4 38 38 13 13 43 43 14 14 44 44 15 15 45 45 19 19 19 26 26 26 19 19 19 25 25 25 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 24 24 24 24 6 6 6 9 9 9 7 7 7 7 7 7 16 16 16 16 17 17 17 17 17 17 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 14 14 14 14 15 15 15 15 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 7 8 27 12 30 31 6 28 29 6 28 29 23 38 23 38 5 39 5 39 4 39 16 46 4 28 29 4 28 29 4 28 29 14 15 14 15 14 15 1 20 1 20 21 37 21 37 11 34 11 34 11 34 12 18 12 18 12 18 19 35 36 19 35 36 19 35 36 9 34 9 34 40 41 42 40 41 42 24 43 24 43 24 43 22 44 22 44 22 45 22 45 5 46 5 46 25 26 25 26 2 21 2 21 2 20 2 20 47 48 49 47 48 49 50 51 52 50 51 52 -176.2389 60.0011 -62.1213 179.9973 -63.6688 55.8999 90.004 -33.1203 -147.1979 -90.0154 146.8603 32.7827 179.9753 -0.1278 -0.0081 179.8888 179.9973 -0.1836 -0.0193 179.7998 0.0377 -179.7746 -0.0434 -179.9581 56.0651 177.2626 -63.0145 176.9713 -61.8312 57.8917 -58.5236 62.6739 -177.6032 -115.6641 64.3359 123.1596 -56.8404 2.5479 -177.4521 -0.0417 179.9821 179.9584 -0.0178 -179.9931 -1.0486 0.0069 178.9514 -91.88 87.5944 147.8301 -32.6956 31.3615 -149.1641 -119.2682 62.2305 118.9429 -59.5584 3.3297 -175.1715 59.4286 -67.1678 178.1392 -178.9155 54.4882 -60.2048 -63.5935 169.8101 55.1171 -178.4225 2.1155 0.0108 -179.4511 178.6011 -61.47 57.7778 0.0213 119.9502 -120.802 -125.6983 55.7902 -0.7825 -179.294 115.3194 -63.1921 -179.9572 0.0297 0.0198 -179.9933 0.0021 179.7682 -178.9766 0.7895 0.032 179.94 -179.851 0.057 -179.6117 1.1022 -1.1471 179.5669 179.9965 -0.011 0.0095 -179.998 179.9925 0.0 0.2303 -179.7622 111.3365 -8.8501 -129.3747 -69.3024 170.511 49.9864 113.8256 -7.1567 -126.9889 -65.4981 173.5196 53.6874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 275 312 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= 23436 NPrTT= 116062 LenC2= 19564 LenP2D= 58682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.91D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00312 0.00440 0.00487 0.00552 0.00668 0.00694 0.00757 0.00861 0.01029 0.01305 0.01401 0.01544 0.01578 0.01612 0.01780 0.02075 0.02156 0.02157 0.02158 0.02179 0.02197 0.02214 0.02261 0.02269 0.02313 0.02337 0.02492 0.02569 0.03215 0.03491 0.03689 0.04079 0.04850 0.05282 0.05415 0.05502 0.05736 0.05800 0.06046 0.06631 0.06873 0.06988 0.07059 0.07158 0.07280 0.07298 0.07469 0.07719 0.08614 0.09395 0.09474 0.09636 0.11453 0.12648 0.12993 0.13294 0.14205 0.15517 0.15779 0.15795 0.15951 0.15974 0.15999 0.15999 0.16000 0.16001 0.16003 0.16004 0.16021 0.16023 0.16053 0.16067 0.16167 0.17562 0.18567 0.19559 0.20973 0.21661 0.22028 0.22300 0.22505 0.23076 0.23256 0.23607 0.23966 0.24718 0.24789 0.24932 0.24989 0.25101 0.25603 0.26159 0.27548 0.27796 0.28578 0.28949 0.29339 0.31049 0.31400 0.31603 0.31938 0.32346 0.32520 0.32802 0.33261 0.33717 0.33855 0.33936 0.34004 0.34045 0.34113 0.34187 0.34197 0.34211 0.34243 0.34285 0.34314 0.34399 0.34450 0.34501 0.34575 0.34804 0.34812 0.34924 0.35028 0.35147 0.35306 0.35486 0.35855 0.35927 0.35983 0.36301 0.38260 0.40449 0.42419 0.42868 0.43262 0.44885 0.46393 0.46811 0.47214 0.48019 0.48976 0.51609 0.52997 0.56387 0.57168 0.61641 1.14454 RFO step: Lambda=-7.07564541D-08. 1 2 0.00165412 0.00000097 0.00000061 0.00000003 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 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 3.46572 3.43813 2.76425 2.83362 2.77557 2.65544 2.63426 2.55302 2.65724 2.93056 2.89079 2.09929 2.08381 2.08854 2.67000 2.68014 2.83833 2.09663 2.09440 2.88060 2.95177 2.10024 2.09248 2.58317 2.86604 2.07629 2.86462 2.08721 2.09938 2.66079 2.66536 2.06973 2.63761 2.05417 2.05328 2.08314 2.09160 2.09145 2.58081 2.08350 2.66132 2.06459 2.66164 2.06595 2.05486 2.87593 2.87065 2.09486 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2.08308 2.09158 2.09149 2.58078 2.08352 2.66130 2.06459 2.66166 2.06595 2.05485 2.87595 2.87062 2.09486 2.08725 2.09337 2.09590 2.08431 2.09459 1.98852 2.20427 2.21065 1.86794 1.83967 1.83634 1.95511 1.92845 1.93395 1.89356 1.91442 1.96372 1.89645 1.91463 1.91359 1.88323 1.89099 2.14852 2.09275 2.04152 1.88320 1.89385 1.88884 1.94485 1.95899 1.89234 1.99947 1.90018 1.91232 1.87814 1.90379 1.86505 2.09439 2.01754 2.17125 2.20006 2.01876 2.06347 1.97758 1.91397 1.86635 1.93767 1.91120 1.85145 2.08849 2.04503 2.14965 2.12659 2.05099 2.10552 1.84667 2.13036 2.30610 1.94443 2.13631 2.20175 1.97744 1.92434 1.93317 1.86625 1.88804 1.87027 2.23376 1.99846 2.05094 2.05141 2.11439 2.11738 2.06973 2.11080 2.10265 2.07098 2.08477 2.12743 1.92605 2.11578 2.24134 2.10527 2.18622 1.99166 1.93460 1.95477 1.93219 1.88589 1.85694 1.89604 1.91791 1.97780 1.92534 1.89214 1.86863 1.87833 -2.75179 1.42881 -0.71137 2.97553 -1.19812 0.85190 1.88166 -0.24067 -2.30503 -1.22898 2.93188 0.86752 -3.11926 0.03209 -0.00364 -3.13547 3.11908 0.01513 0.00357 -3.10037 -0.00193 3.10029 -0.00046 3.13663 1.19703 -2.97360 -0.91751 -2.96968 -0.85713 1.19896 -0.86703 1.24552 -2.98158 -2.75813 0.41477 1.48018 -1.63010 -0.61001 2.56289 0.01617 -3.12070 3.12731 -0.00956 3.11818 -0.03708 0.00602 3.13394 -1.67589 1.41909 2.52993 -0.65827 0.40369 -2.78452 -2.20978 0.93360 1.97004 -1.16977 -0.06394 3.07944 1.08130 -1.09441 -3.09454 -3.08636 1.02112 -0.97901 -1.06913 3.03834 1.03822 3.13530 0.04139 -0.00824 -3.10216 2.88052 -1.31190 0.75525 -0.25920 1.83157 -2.38447 -2.25673 0.89279 -0.09391 3.05561 1.94466 -1.18901 -3.12983 0.01135 0.00715 -3.13486 -0.00041 3.13985 -3.12791 0.01234 0.00259 -3.13410 3.13302 -0.00366 -3.12912 0.02225 0.00434 -3.12748 -3.14144 -0.00100 0.00057 3.14101 3.13822 -0.00222 -0.00205 3.14070 2.05334 -0.05437 -2.17337 -1.09700 3.07848 0.95948 2.03446 -0.08517 -2.19240 -1.09792 3.06564 0.95840 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000013 0.008541 0.001654 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.575527e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 10 11 11 12 13 13 13 14 15 15 16 16 17 18 18 18 19 19 20 20 21 21 23 24 24 25 25 25 26 26 26 14 22 6 9 7 16 17 17 23 7 8 27 28 29 14 15 12 30 31 11 13 32 33 12 18 34 19 35 36 20 21 37 23 38 39 40 41 42 24 43 22 44 22 45 46 25 26 47 48 49 50 51 52 1.834 1.8194 1.4628 1.4995 1.4688 1.4052 1.394 1.351 1.4062 1.5508 1.5297 1.1109 1.1027 1.1052 1.4129 1.4183 1.502 1.1095 1.1083 1.5243 1.562 1.1114 1.1073 1.367 1.5166 1.0987 1.5159 1.1045 1.1109 1.408 1.4104 1.0953 1.3958 1.087 1.0865 1.1023 1.1068 1.1067 1.3657 1.1025 1.4083 1.0925 1.4085 1.0933 1.0874 1.5219 1.5191 1.1086 1.1045 1.1078 1.1091 1.103 1.1084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 7 16 17 3 3 3 7 7 8 4 4 4 6 6 28 6 6 14 3 3 3 12 12 30 11 11 11 13 13 32 10 10 12 9 9 11 10 10 10 19 19 35 1 1 8 8 8 21 4 4 23 4 4 5 11 11 11 40 40 41 13 13 24 14 14 22 15 15 22 2 2 20 5 5 16 19 19 25 24 24 24 47 47 48 24 24 24 50 50 51 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 9 16 17 17 23 7 8 27 8 27 27 6 28 29 28 29 29 14 15 15 12 30 31 30 31 31 13 32 33 32 33 33 12 18 18 11 34 34 19 35 36 35 36 36 8 20 20 21 37 37 23 38 38 5 39 39 40 41 42 41 42 42 24 43 43 22 44 44 22 45 45 20 21 21 16 46 46 25 26 26 47 48 49 48 49 49 50 51 52 51 52 52 113.9407 126.2965 126.6582 107.0261 105.4059 105.2134 112.0245 110.4945 110.8053 108.4924 109.6843 112.5041 108.6646 109.6962 109.6455 107.9008 108.348 123.103 119.9038 116.9705 107.9033 108.5137 108.2226 111.4289 112.2359 108.4245 114.5641 108.8722 109.5675 107.6078 109.0776 106.8605 120.0005 115.6029 124.3964 126.0464 115.6724 118.2301 113.3123 109.6619 106.9315 111.0144 109.5049 106.0828 119.6596 117.1731 123.1668 121.844 117.5186 120.6326 105.806 122.0605 132.1303 111.4071 122.4054 126.1477 113.2918 110.2576 110.768 106.9279 108.1755 107.1609 127.9789 114.508 117.5116 117.5367 121.147 121.3163 118.5871 120.9379 120.4749 118.6573 119.4497 121.8929 110.3542 121.2248 128.4205 120.6204 125.2635 114.114 110.8453 112.0003 110.7102 108.0546 106.3941 108.63 109.8965 113.3176 110.3105 108.4046 107.0682 107.6205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 6 6 6 16 16 16 17 17 17 7 7 17 17 7 7 16 16 23 23 17 17 3 3 3 8 8 8 27 27 27 3 3 7 7 27 27 6 6 15 15 6 6 14 14 3 3 30 30 31 31 13 13 32 32 33 33 11 11 11 32 32 32 33 33 33 10 10 18 18 10 10 10 12 12 12 10 10 35 35 36 36 1 1 8 8 8 8 37 37 4 4 38 38 13 13 43 43 14 14 44 44 15 15 45 45 19 19 19 26 26 26 19 19 19 25 25 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 24 24 24 6 6 6 9 9 9 7 7 7 7 7 7 16 16 16 16 17 17 17 17 17 17 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 14 14 14 14 15 15 15 15 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 7 8 27 12 30 31 6 28 29 6 28 29 23 38 23 38 5 39 5 39 4 39 16 46 4 28 29 4 28 29 4 28 29 14 15 14 15 14 15 1 20 1 20 21 37 21 37 11 34 11 34 11 34 12 18 12 18 12 18 19 35 36 19 35 36 19 35 36 9 34 9 34 40 41 42 40 41 42 24 43 24 43 24 43 22 44 22 44 22 45 22 45 5 46 5 46 25 26 25 26 2 21 2 21 2 20 2 20 47 48 49 47 48 49 50 51 52 50 51 -157.6664 81.8641 -40.7587 170.4781 -68.6533 48.8077 107.7106 -13.8944 -132.1776 -70.4898 167.9053 49.622 -178.7351 1.8439 -0.2449 -179.666 178.712 0.8763 0.2288 -177.6068 -0.112 177.6251 -0.0492 179.7083 68.5739 -170.3811 -52.5702 -170.1567 -49.1116 68.6992 -49.6904 71.3547 -170.8345 -158.0131 23.7737 84.8237 -93.3895 -34.9314 146.8554 0.9086 -178.8148 179.1707 -0.5527 178.6677 -2.1213 0.3471 179.5582 -95.9732 81.3652 144.9971 -37.6645 23.1767 -159.4848 -126.611 53.4952 112.8754 -67.0184 -3.6638 176.4424 61.9727 -62.6819 -177.2818 -176.8164 58.529 -56.0709 -61.2382 174.1072 59.5073 179.6516 2.3743 -0.4645 -177.7417 164.9386 -75.2737 43.172 -14.9499 104.8377 -136.7165 -129.3362 51.1227 -5.417 175.042 111.3847 -68.1564 -179.3164 0.6594 0.4135 -179.6108 -0.0219 179.9039 -179.2087 0.7171 0.1853 -179.5501 179.5237 -0.2117 -179.2901 1.2696 0.2391 -179.2012 -179.9918 -0.0568 0.0325 179.9674 179.8043 -0.1301 -0.1219 179.9437 117.6589 -3.1061 -124.5121 -62.8418 176.3932 54.9872 116.4995 -4.9423 -125.6742 -62.9728 175.5854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 367.14349999999973 AuxInfo=1/0/N:25,26,18,13,19,10,21,15,12,23,16,9,20,7,17,24,11,22,8,14,6,2,1,5,4,3/E:(1,2)/CRV:5.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,24.2/rA:52ClClONN2CCC3CCC3C3CC3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s3;;s10;s9s11;s10;s1s8;s8;s4;s4s5;s11;s13;s14;s15;s2s20s21;s5s16;s19;s24;s24;s6;s7;s7;s9;s9;s10;s10;s12;s13;s13;s15;s16;s17;s18;s18;s18;s19;s20;s21;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2479522 0.0921041 0.0811943 -9.98419 -9.98298 -9.96901 -9.95750 -9.93954 -9.93897 -9.93726 -9.93517 -9.93424 -9.93341 -9.92054 -9.90273 -9.90161 -9.88848 -9.88449 -9.88260 -9.88074 -9.87521 -9.86784 -9.86258 -9.86196 -9.21361 -9.20636 -7.03894 -7.03180 -7.02553 -7.02484 -7.01823 -7.01756 -0.97481 -0.95707 -0.86438 -0.83837 -0.82579 -0.78728 -0.74840 -0.73363 -0.71750 -0.70396 -0.69201 -0.68323 -0.66879 -0.64627 -0.60928 -0.60631 -0.60372 -0.58909 -0.57555 -0.55094 -0.54684 -0.53108 -0.51917 -0.49938 -0.48801 -0.47913 -0.46354 -0.45211 -0.45045 -0.44829 -0.43156 -0.42766 -0.41644 -0.41502 -0.40278 -0.40038 -0.39411 -0.39068 -0.38526 -0.38307 -0.37134 -0.37012 -0.36723 -0.36310 -0.35795 -0.35573 -0.35063 -0.34616 -0.34187 -0.33500 -0.32908 -0.32172 -0.30996 -0.30858 -0.30252 -0.30086 -0.29893 -0.29257 -0.28905 -0.28184 -0.27050 -0.26570 -0.25118 -0.24266 -0.23603 -0.21695 -0.20685 -0.20600 -0.20080 -0.18292 -0.07058 -0.06518 -0.01635 -0.01333 -0.00486 0.01583 0.02545 0.03164 0.06499 0.07592 0.07820 0.08802 0.09202 0.09820 0.10689 0.11117 0.11348 0.11764 0.11863 0.12117 0.12612 0.12946 0.13098 0.13741 0.13958 0.14055 0.14598 0.14741 0.15509 0.15798 0.15841 0.16583 0.17316 0.17387 0.17727 0.18625 0.18816 0.19434 0.19607 0.19961 0.20256 0.20670 0.21006 0.22099 0.22703 0.22873 0.23163 0.23436 0.24320 0.24609 0.25302 0.26086 0.26407 0.26714 0.27174 0.27839 0.28002 0.28922 0.29327 0.29703 0.30464 0.30934 0.30958 0.31493 0.32017 0.32522 0.33095 0.33351 0.33436 0.34121 0.34444 0.34947 0.34990 0.35536 0.36009 0.36672 0.36932 0.37451 0.37784 0.38560 0.38856 0.39093 0.39681 0.40339 0.40985 0.41042 0.41689 0.41889 0.42719 0.43141 0.44085 0.44368 0.44867 0.45667 0.46476 0.47618 0.47900 0.48564 0.49416 0.50309 0.50723 0.51166 0.51853 0.51977 0.52477 0.53361 0.54006 0.55110 0.55456 0.57112 0.57873 0.58540 0.59196 0.61213 0.61497 0.62740 0.63478 0.64065 0.64497 0.66067 0.66518 0.66804 0.67015 0.68428 0.69036 0.69544 0.72489 0.73388 0.73522 0.75081 0.75573 0.76627 0.77895 0.79040 0.81183 0.82900 0.83228 0.86567 0.87972 0.88295 0.89225 0.90022 0.91049 0.91213 0.93214 0.93475 0.94104 0.94757 0.96943 0.98254 0.99058 1.00378 1.01469 1.02260 1.03265 1.06047 1.06815 1.07868 1.08479 1.09762 1.10167 1.10566 1.12148 1.13360 1.14031 1.14825 1.16255 1.17824 1.19124 1.19249 1.20923 1.21183 1.22439 1.23243 1.23632 1.25813 1.28688 1.30218 1.31073 1.33353 1.34231 1.36515 1.37632 1.39301 1.41088 1.43680 1.47125 1.49856 1.51000 1.85975 5.85290 5.86532 5.87973 5.88655 5.88900 5.91605 8.82733 8.91918 22.27784 22.40230 22.42379 22.44882 22.48722 22.49965 22.55576 22.56424 22.58905 22.61641 22.63774 22.64632 22.65538 22.66065 22.66259 22.68508 22.69373 22.70492 22.76473 22.78668 22.79276 31.46518 31.53883 41.57667 217.73876 217.84965 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 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10PX 10PY 10PZ 3 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 3.3895 0.8659 -0.3854 3.5196 -179.6482 -171.3317 -161.0561 -12.7250 4.3956 2.4749 -8.9695 -0.6531 9.6226 -12.7250 4.3956 2.4749 -153.0168 -16.8364 41.8495 -29.8052 6.5138 -21.5607 -41.9959 -15.7469 -13.1872 -3.7145 -12949.5374 -3967.2343 -1803.5442 -199.1557 -55.3714 -316.5891 75.1240 58.1442 -29.8041 -2827.0375 -2367.4223 -925.5577 -48.1902 46.6672 -41.6023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.14349999999973 AuxInfo=1/0/N:25,26,18,13,19,10,21,15,12,23,16,9,20,7,17,24,11,22,8,14,6,2,1,5,4,3/E:(1,2)/CRV:5.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,24.2/rA:52ClClONN2CCC3CCC3C3CC3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s3;;s10;s9s11;s10;s1s8;s8;s4;s4s5;s11;s13;s14;s15;s2s20s21;s5s16;s19;s24;s24;s6;s7;s7;s9;s9;s10;s10;s12;s13;s13;s15;s16;s17;s18;s18;s18;s19;s20;s21;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2708788 0.0831007 0.0725031 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= 311 311 311 311 311 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 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= 23436 NPrTT= 116062 LenC2= 19279 LenP2D= 57679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 6.17D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 303 303 303 303 303 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1918.54088069364 -1918.66691671216 -0.126036018515 -1919.00624388369 -0.339327171527 -1919.01159982257 -0.005355938882 -1919.06381851026 -0.052218687688 -1919.06569548205 -0.001876971792 -1919.06579208830 -0.000096606247 -1919.06582980503 -0.000037716740 -1919.06607632261 -0.000246517571 -1919.06607598199 0.000000340613 -1919.06607718106 -0.000001199069 -1919.06607746565 -0.000000284586 -1919.06607752295 -0.000000057299 -1919.06607752514 -0.000000002194 -1919.06607752532 -0.000000000176 -1919.06607752536 -0.000000000047 -1919.06607753 16 1.913355208448e+03 -9.750624337048e+03 3.297749816063e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1473804736. IVT= 347310 IEndB= 347310 NGot= 2818572288 MDV= 1362573033 LenX= 1362573033 LenY= 1362465008 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= 53956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33354813e+00 3.40676027e-01 -1.51615846e-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 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003915379 -0.006658731 -0.043013850 0.038394590 0.017322235 0.011700885 -0.024496355 -0.011376011 0.026603298 0.037869505 0.019811251 0.012291709 -0.035927570 -0.005848280 0.003223873 0.005409231 -0.015329776 -0.002434843 -0.003129210 -0.002892997 0.009149969 -0.025511123 -0.028004466 -0.013002800 -0.010138808 0.032033504 -0.006472165 0.011785628 0.001514668 0.003684675 -0.003840867 -0.008429235 -0.015882679 0.002418621 0.010583035 0.011700374 -0.004941953 -0.000874443 0.003668141 0.017514680 0.009114208 0.030398789 0.011140155 0.005971511 0.012339130 0.005569199 -0.015059697 -0.024182771 0.002666542 0.022333962 0.029259824 -0.004009900 0.000572559 -0.002935885 -0.000342550 0.009551325 -0.004344795 0.013088358 0.004833895 -0.011055540 -0.001941585 0.001795190 0.017065265 -0.026800741 -0.012339709 -0.008972757 -0.019609852 -0.022837848 -0.025584292 0.000929265 -0.007113242 0.000998161 0.000980226 0.001873054 0.002412926 -0.001485052 0.002308889 -0.002248572 0.007560311 -0.001730130 -0.011866244 0.006785803 0.000806718 -0.001931074 0.004893421 0.004889884 0.005139740 0.011472030 0.000028409 0.002164646 -0.000313160 -0.003330781 -0.010884864 -0.002225051 0.005086914 -0.006883539 0.003042073 0.002367852 0.005593034 0.001586042 0.003301289 0.007011393 -0.003166381 -0.005570641 -0.004909197 -0.004745999 0.008116625 0.000530474 -0.005904930 -0.001343150 0.000868362 0.002086035 -0.001618526 -0.002198147 0.000691663 0.003690602 0.002299892 0.006678206 -0.003180737 0.000883485 -0.007585348 -0.003042087 0.000242920 -0.004530528 0.004183892 -0.006927923 0.004802404 0.002921025 0.006252635 0.003170033 0.001185579 -0.002949899 0.003251595 0.001753694 0.004567918 -0.003266491 -0.003345363 -0.003028570 -0.006444917 -0.004842001 0.004489376 0.002605681 0.004792176 0.004063137 0.001288733 -0.009375970 -0.002418190 0.003371838 -0.008499749 -0.000715867 -0.001326330 0.006090486 -0.005725056 -0.005451786 -0.006190857 0.001965489 0.043013850 0.011737741 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1919.10613047247 -1919.10615752629 -0.000027053820 -1919.10615735412 0.000000172173 -1919.10615764711 -0.000000292992 -1919.10615767787 -0.000000030765 -1919.10615768055 -0.000000002674 -1919.10615768058 -0.000000000033 -1919.10615768062 -0.000000000040 -1919.10615768 8 1.911412647334e+03 -9.641211638563e+03 3.244313350313e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1473804736. IVT= 347310 IEndB= 347310 NGot= 2818572288 MDV= 1362573033 LenX= 1362573033 LenY= 1362465008 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= 53956 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.727347 -100.720009 -18.776404 -14.057940 -13.980508 -9.994363 -9.991077 -9.979463 -9.959917 -9.950340 -9.950273 -9.947838 -9.940940 -9.939550 -9.938612 -9.928086 -9.915582 -9.910140 -9.896317 -9.893748 -9.893740 -9.890995 -9.885634 -9.877184 -9.872850 -9.864143 -9.206279 -9.198988 -7.031898 -7.024873 -7.018421 -7.018038 -7.010981 -7.010579 -0.947127 -0.930182 -0.843694 -0.812574 -0.807722 -0.771808 -0.747411 -0.728888 -0.715604 -0.701875 -0.685310 -0.678936 -0.663162 -0.646086 -0.611862 -0.603208 -0.600593 -0.584127 -0.573896 -0.547520 -0.538539 -0.530897 -0.516241 -0.492370 -0.481075 -0.470258 -0.466128 -0.449579 -0.442373 -0.433306 -0.432034 -0.422091 -0.411964 -0.409043 -0.400725 -0.396963 -0.390950 -0.385446 -0.384137 -0.378606 -0.368602 -0.364041 -0.363029 -0.360007 -0.357922 -0.352337 -0.348671 -0.344705 -0.336523 -0.333946 -0.328297 -0.318909 -0.317149 -0.309859 -0.301952 -0.298071 -0.296184 -0.293906 -0.287108 -0.284451 -0.276992 -0.268767 -0.251951 -0.243990 -0.233143 -0.224717 -0.213015 -0.210095 -0.200936 -0.185473 -0.073095 -0.071122 -0.053415 -0.030722 -0.015491 -0.012034 0.006182 0.020206 0.055650 0.066241 0.074722 0.080758 0.090536 0.094524 0.096682 0.103704 0.107044 0.109908 0.112296 0.116044 0.119531 0.121014 0.125991 0.130151 0.134528 0.138781 0.142235 0.144311 0.148235 0.151233 0.156644 0.158676 0.165411 0.169009 0.171052 0.174975 0.179453 0.183480 0.186895 0.189754 0.194665 0.197011 0.201131 0.208162 0.213470 0.221525 0.223352 0.234751 0.241566 0.243207 0.248679 0.253438 0.254805 0.259405 0.267042 0.268157 0.270184 0.275657 0.280786 0.288876 0.291818 0.292442 0.302500 0.310184 0.312882 0.315594 0.322955 0.328130 0.329944 0.337901 0.339296 0.341315 0.347267 0.350119 0.355149 0.363154 0.366212 0.367192 0.373782 0.377355 0.383127 0.387833 0.390847 0.393056 0.397935 0.400196 0.405392 0.408810 0.414688 0.420947 0.425505 0.428902 0.432166 0.443308 0.453982 0.455424 0.461586 0.466743 0.484812 0.489886 0.496517 0.499409 0.501484 0.517372 0.520811 0.523759 0.529627 0.535786 0.539699 0.547270 0.567257 0.576976 0.579157 0.590118 0.599980 0.609390 0.614372 0.624871 0.639953 0.651315 0.659226 0.668800 0.681663 0.683654 0.698789 0.705115 0.718464 0.723483 0.730337 0.736855 0.739665 0.754194 0.767798 0.773612 0.807727 0.825685 0.853612 0.865253 0.874843 0.877981 0.885970 0.892639 0.902918 0.913372 0.920654 0.925841 0.935323 0.936976 0.965987 0.981000 0.986781 0.993870 1.001765 1.022800 1.033894 1.048106 1.057277 1.063620 1.068910 1.088220 1.096720 1.100735 1.107271 1.110046 1.126999 1.150490 1.159726 1.163028 1.168213 1.184396 1.200086 1.206194 1.214341 1.238327 1.245434 1.258949 1.289302 1.297053 1.311096 1.327314 1.345690 1.353329 1.361829 1.385897 1.408161 1.418980 1.427184 1.495227 1.510726 1.784832 5.856613 5.867563 5.885618 5.892466 5.895223 5.915925 8.764097 8.847436 22.258586 22.388153 22.418546 22.434325 22.471732 22.491290 22.549368 22.554752 22.575628 22.602756 22.620514 22.633677 22.641297 22.646311 22.651665 22.676490 22.681024 22.687903 22.738650 22.758452 22.768094 31.457433 31.533227 41.553051 217.659142 217.759876 137.016860 137.016883 29.117457 22.045527 22.047573 15.955272 15.956558 15.958221 15.956827 15.958668 15.953753 15.953765 15.954588 15.955228 15.954302 15.956218 15.957460 15.955846 15.957354 15.958015 15.955290 15.957756 15.955337 15.956316 15.956251 15.955544 21.398261 21.398134 20.479471 20.478961 20.497486 20.497496 20.497649 20.497746 2.316983 1.921298 1.847014 2.038497 2.461965 2.399279 1.486957 1.765796 1.551467 1.901285 1.897605 1.548274 1.749056 1.542642 1.424580 1.370135 1.705085 1.539058 1.646727 1.682360 1.542150 1.484329 1.508550 1.209538 1.381286 1.420677 1.275999 1.208996 1.568314 1.576547 1.181966 1.269087 1.354743 1.577007 1.302047 1.109939 1.174939 1.113307 1.511621 1.235610 1.095517 1.376967 1.337666 1.050336 1.409506 1.523088 1.285272 1.538276 1.140794 1.116474 1.778238 1.078667 1.190177 1.254847 1.345653 1.289585 1.977582 2.038768 1.714959 2.284990 1.830238 1.342517 1.567137 1.731908 1.699921 2.173640 1.322238 1.801215 1.314219 1.225142 1.471184 1.640748 2.708121 1.602551 1.865061 2.616947 1.407003 1.678372 1.864354 1.497243 1.258602 1.262705 1.399965 1.213224 1.288523 1.419936 1.542370 1.164822 1.540208 1.211801 1.141877 1.141489 1.318405 1.177539 1.298272 1.167033 1.312350 1.152235 1.220000 1.179411 1.124813 1.423616 1.239401 1.290810 1.264496 1.180674 1.184894 1.330506 1.283239 1.258506 1.318327 1.141422 1.328506 1.107801 1.620109 1.369885 1.279182 1.542073 1.333637 1.256873 1.481609 1.471883 1.453486 1.268001 1.311622 1.547844 1.547077 1.389160 1.599307 1.519522 1.391727 1.690184 1.459281 1.822299 1.604642 1.363194 1.674548 1.682656 1.607888 1.931048 1.652127 1.824976 1.566685 1.733038 1.760115 1.561568 1.891267 1.688545 2.097855 1.954536 1.514739 2.091716 2.007317 2.046807 1.791939 1.756944 1.700844 1.942910 2.151835 1.842313 1.899024 1.628340 1.809489 1.980157 2.679300 2.244044 2.296739 2.163455 1.973288 2.041885 2.263868 2.172774 2.354377 2.539853 1.947090 1.991559 2.599646 2.179757 2.325431 2.095302 2.096803 2.400801 2.743946 3.057898 2.672830 2.208824 2.573622 2.797155 2.659133 2.394293 2.709350 2.641382 2.974925 2.436005 2.364821 2.483651 2.344597 2.428582 2.352681 2.443878 2.462076 2.215970 2.503365 2.329051 2.790231 2.678542 2.718883 2.809244 2.836151 2.550629 2.822774 2.707955 2.839095 2.943772 2.861112 2.975008 2.843578 3.030037 2.916497 2.974533 3.056398 2.998123 3.042687 2.988305 3.042103 2.978832 2.927952 2.843548 2.857297 2.674927 3.019807 2.964721 2.871369 2.701855 2.912849 2.897690 3.003173 2.856670 2.735360 2.744300 2.706050 2.926096 2.748284 2.962110 2.990208 2.944267 2.860386 2.896303 2.779253 3.045816 2.795064 2.712981 2.804235 2.847497 2.818072 2.843261 3.104986 3.644521 3.621836 5.277477 16.518501 16.516070 16.540045 16.572265 16.555606 16.515463 34.838522 34.900453 57.407339 57.409967 57.399087 57.405970 57.406739 57.401083 57.406482 57.403557 57.399978 57.400162 57.396036 57.385465 57.393157 57.392896 57.391119 57.394700 57.397048 57.392966 57.392564 57.387754 57.394589 80.072132 80.070895 105.843283 561.886406 561.999782 1.911412647334D+03 PT20950.400S 2017-08-27T13:11:55.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74382 1.22404 0.97467 1.00910 1.09000 0.92544 1.80311 1.80196 1.78377 0.22683 0.22732 0.22824 0.93289 0.91403 0.68898 0.93253 0.93984 0.54089 0.74382 1.22404 0.97441 1.00984 1.08962 0.92208 1.78760 1.79927 1.80199 0.22801 0.22763 0.22687 0.73686 0.87897 0.91963 0.61595 0.88767 0.90792 1.13231 0.85936 0.93979 0.91844 1.17471 1.00955 1.26448 0.36234 0.16459 0.40217 1.15916 0.83103 0.84151 0.62951 1.00186 1.07393 1.04701 0.05818 0.26051 0.15230 1.15974 0.83038 0.88568 0.73898 1.13081 0.88974 0.92227 0.27424 0.16038 0.09209 1.17432 0.81390 0.73937 0.59158 0.81182 0.83194 0.95727 0.03028 -0.02530 0.21946 1.17425 0.81413 0.73292 0.67909 0.80932 0.90747 0.94945 0.09486 0.14961 0.20157 1.17427 0.81384 0.75210 0.33540 0.89598 0.81940 0.92163 -0.15477 0.16733 -0.40256 1.17428 0.81409 0.74468 0.62142 0.95397 0.77904 0.91195 0.17305 0.01996 0.15292 1.17426 0.81416 0.72584 0.66035 0.87419 0.88923 0.92169 0.11562 0.15745 0.22871 1.17449 0.81397 0.76227 0.36029 0.89524 0.80880 0.84173 -0.05710 -0.04215 -0.08093 1.17435 0.81400 0.74685 0.50187 0.88896 0.85123 0.88222 0.08201 0.24402 0.21592 1.17423 0.81418 0.72581 0.63412 0.87505 0.90846 0.90616 0.12533 0.16335 0.15263 1.17431 0.81380 0.73906 0.72624 0.94978 0.85844 0.80827 0.16031 0.24362 -0.03372 1.17432 0.81396 0.75368 0.52639 0.91768 0.78934 0.93656 0.13384 0.20079 0.10298 1.17426 0.81430 0.75859 0.41722 0.95206 0.84416 0.85423 0.09815 0.16820 0.14541 1.17429 0.81429 0.77881 0.38678 0.81133 0.89694 0.91646 0.09492 0.15173 0.15334 1.17415 0.81423 0.72229 0.74975 0.93783 0.91954 0.89627 0.26864 0.19878 0.18362 1.17439 0.81406 0.74885 0.48041 0.81901 0.90913 0.88087 0.24077 0.04890 0.17927 1.17431 0.81399 0.74917 0.50303 0.91000 0.81001 0.92315 0.10693 0.17933 0.01339 1.17433 0.81403 0.75038 0.52810 0.89474 0.79802 0.94537 -0.00883 0.18896 0.14690 1.17436 0.81398 0.75162 0.62735 0.82354 0.83010 0.95076 -0.01536 0.19954 0.03334 1.17431 0.81425 0.76220 0.47052 0.90415 0.86836 0.86266 0.13509 0.20742 0.15117 1.17445 0.81408 0.75890 0.34566 0.78311 0.91279 0.86432 0.12968 -0.05257 -0.13290 1.17418 0.81425 0.72528 0.73346 0.92354 0.92950 0.89292 0.23167 0.23091 0.16999 1.17416 0.81426 0.72436 0.72615 0.92144 0.92803 0.90234 0.21812 0.22519 0.18204 0.52059 0.23718 0.51493 0.23130 0.51713 0.24275 0.52235 0.26564 0.52241 0.26894 0.51630 0.27614 0.51820 0.26225 0.52210 0.25030 0.52132 0.26120 0.51664 0.27344 0.51698 0.21923 0.51398 0.22299 0.51569 0.22400 0.51803 0.24471 0.51352 0.22835 0.51350 0.26838 0.52201 0.26840 0.51144 0.21295 0.51536 0.22511 0.51890 0.22823 0.51308 0.26945 0.51607 0.26602 0.51503 0.22335 0.50900 0.22326 0.51856 0.26887 0.51286 0.27086 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 Cl Cl O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.012550 0.017825 -0.227726 -0.054995 -0.084310 -0.144629 -0.512677 0.677360 -0.345363 -0.561503 0.523382 -0.401433 -0.479326 -0.440108 -0.349556 -0.226580 -0.178877 -0.865090 -0.295666 -0.183317 -0.232001 -0.189231 -0.350109 0.402474 -0.825694 -0.816096 0.242225 0.253770 0.240116 0.212009 0.208641 0.207563 0.219542 0.227602 0.217487 0.209920 0.263796 0.263026 0.260311 0.237260 0.258124 0.218112 0.209590 0.275610 0.259522 0.252870 0.217476 0.217912 0.261618 0.267739 0.212573 0.216283 0.00000 -9.99436 -9.99108 -9.97946 -9.95992 -9.95034 -9.95027 -9.94784 -9.94094 -9.93955 -9.93861 -9.92809 -9.91558 -9.91014 -9.89632 -9.89375 -9.89374 -9.89099 -9.88563 -9.87718 -9.87285 -9.86414 -9.20628 -9.19899 -7.03190 -7.02487 -7.01842 -7.01804 -7.01098 -7.01058 -0.94713 -0.93018 -0.84369 -0.81257 -0.80772 -0.77181 -0.74741 -0.72889 -0.71560 -0.70188 -0.68531 -0.67894 -0.66316 -0.64609 -0.61186 -0.60321 -0.60059 -0.58413 -0.57390 -0.54752 -0.53854 -0.53090 -0.51624 -0.49237 -0.48108 -0.47026 -0.46613 -0.44958 -0.44237 -0.43331 -0.43203 -0.42209 -0.41196 -0.40904 -0.40073 -0.39696 -0.39095 -0.38545 -0.38414 -0.37861 -0.36860 -0.36404 -0.36303 -0.36001 -0.35792 -0.35234 -0.34867 -0.34471 -0.33652 -0.33395 -0.32830 -0.31891 -0.31715 -0.30986 -0.30195 -0.29807 -0.29618 -0.29391 -0.28711 -0.28445 -0.27699 -0.26877 -0.25195 -0.24399 -0.23314 -0.22472 -0.21302 -0.21010 -0.20094 -0.18547 -0.07309 -0.07112 -0.05342 -0.03072 -0.01549 -0.01203 0.00618 0.02021 0.05565 0.06624 0.07472 0.08076 0.09054 0.09452 0.09668 0.10370 0.10704 0.10991 0.11230 0.11604 0.11953 0.12101 0.12599 0.13015 0.13453 0.13878 0.14223 0.14431 0.14823 0.15123 0.15664 0.15868 0.16541 0.16901 0.17105 0.17498 0.17945 0.18348 0.18689 0.18975 0.19467 0.19701 0.20113 0.20816 0.21347 0.22152 0.22335 0.23475 0.24157 0.24321 0.24868 0.25344 0.25480 0.25940 0.26704 0.26816 0.27018 0.27566 0.28079 0.28888 0.29182 0.29244 0.30250 0.31018 0.31288 0.31559 0.32296 0.32813 0.32994 0.33790 0.33930 0.34131 0.34727 0.35012 0.35515 0.36315 0.36621 0.36719 0.37378 0.37736 0.38313 0.38783 0.39085 0.39306 0.39793 0.40020 0.40539 0.40881 0.41469 0.42095 0.42550 0.42890 0.43217 0.44331 0.45398 0.45542 0.46159 0.46674 0.48481 0.48989 0.49652 0.49941 0.50148 0.51737 0.52081 0.52376 0.52963 0.53579 0.53970 0.54727 0.56726 0.57698 0.57916 0.59012 0.59998 0.60939 0.61437 0.62487 0.63995 0.65132 0.65923 0.66880 0.68166 0.68365 0.69879 0.70512 0.71846 0.72348 0.73034 0.73685 0.73966 0.75419 0.76780 0.77361 0.80773 0.82568 0.85361 0.86525 0.87484 0.87798 0.88597 0.89264 0.90292 0.91337 0.92065 0.92584 0.93532 0.93698 0.96599 0.98100 0.98678 0.99387 1.00176 1.02280 1.03389 1.04811 1.05728 1.06362 1.06891 1.08822 1.09672 1.10073 1.10727 1.11005 1.12700 1.15049 1.15973 1.16303 1.16821 1.18440 1.20009 1.20619 1.21434 1.23833 1.24543 1.25895 1.28930 1.29705 1.31110 1.32731 1.34569 1.35333 1.36183 1.38590 1.40816 1.41898 1.42718 1.49523 1.51073 1.78483 5.85661 5.86756 5.88562 5.89247 5.89522 5.91593 8.76410 8.84744 22.25859 22.38815 22.41855 22.43432 22.47173 22.49129 22.54937 22.55475 22.57563 22.60276 22.62051 22.63368 22.64130 22.64631 22.65167 22.67649 22.68102 22.68790 22.73865 22.75845 22.76809 31.45743 31.53323 41.55305 217.65914 217.75988 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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0.07742 1.17438 0.81429 0.76209 0.48255 0.88128 0.86509 0.85664 0.11917 0.16261 0.21353 1.17450 0.81410 0.75816 0.37522 0.77886 0.90350 0.85325 0.12586 -0.05806 -0.11037 1.17423 0.81430 0.72450 0.73305 0.91615 0.91698 0.88763 0.23268 0.23176 0.17364 1.17419 0.81426 0.71930 0.75505 0.91358 0.92554 0.89395 0.21098 0.24012 0.17898 0.50991 0.25702 0.51165 0.24133 0.50927 0.23652 0.51521 0.27941 0.51610 0.28286 0.51050 0.28105 0.51474 0.27364 0.51644 0.25859 0.51657 0.26974 0.51087 0.28477 0.50827 0.20679 0.51120 0.22917 0.50753 0.19664 0.51258 0.27334 0.50467 0.21716 0.50885 0.27321 0.51617 0.28009 0.50657 0.21028 0.51049 0.22772 0.51419 0.23414 0.50782 0.27690 0.51206 0.26906 0.50803 0.25148 0.49955 0.20526 0.51376 0.27809 0.50794 0.28312 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 Cl Cl O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.050891 -0.036360 -0.299820 -0.112356 -0.131506 -0.118894 -0.466171 0.573201 -0.330547 -0.561691 0.509632 -0.378800 -0.453649 -0.352628 -0.351821 -0.199898 -0.130860 -0.838407 -0.290256 -0.206147 -0.227256 -0.109042 -0.331622 0.384966 -0.804917 -0.825947 0.233063 0.247020 0.254210 0.205388 0.201046 0.208446 0.211615 0.224973 0.213694 0.204366 0.284937 0.259633 0.295831 0.214080 0.278175 0.217942 0.203741 0.283159 0.261794 0.251669 0.215277 0.218874 0.240492 0.295182 0.208145 0.208938 0.00000 8.08986516e-01 4.73771680e-01 3.23234297e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0562 1.2042 0.0822 2.3843 -184.3912 -165.3961 -166.8017 -9.2280 1.0576 1.4078 -12.1949 6.8003 5.3946 -9.2280 1.0576 1.4078 -239.8239 20.1595 21.4097 -60.7057 12.7368 -23.6942 -70.3233 14.6786 -0.9760 15.2092 -15218.2045 -3588.0699 -1670.3203 192.9958 -303.3557 264.3243 -162.7249 -133.0621 -260.4533 -3051.2552 -2738.6689 -851.8656 -125.0255 -13.1689 148.9696 0 -1919.1061577 8.048E-9 1.323E-5 -9.0665887,5.0558198,4.0107689,-6.8607727,0.786268,1.046687 C01 [X(C21H26Cl2N2O1)] 0.8089865 0.4737717 0.0323234 @ 0.000006183 0.000014076 0.000004317 -0.000011824 -0.000006881 -0.000001877 0.000000670 0.000006232 0.000027063 0.000021518 -0.000007890 -0.000015570 -0.000011761 0.000005681 0.000029763 0.000033342 -0.000039458 -0.000004583 -0.000000815 0.000024573 -0.000023187 -0.000021313 0.000021168 0.000029616 -0.000017607 0.000030431 -0.000029259 -0.000010409 -0.000022271 0.000018309 -0.000009888 -0.000001943 -0.000005276 0.000025637 0.000016069 0.000004547 -0.000000124 0.000003234 0.000012733 -0.000007414 -0.000026655 -0.000025895 0.000017758 0.000003500 -0.000013480 -0.000018430 -0.000015640 0.000029542 -0.000033615 -0.000006976 -0.000013111 0.000013182 -0.000013175 -0.000004816 -0.000011659 -0.000018754 -0.000013721 -0.000006677 0.000007239 0.000004523 -0.000014006 -0.000015377 0.000005644 0.000025144 0.000001641 0.000002649 0.000013630 0.000020839 -0.000035107 0.000017731 0.000014688 0.000005628 0.000014089 -0.000013290 0.000007517 -0.000007946 0.000011444 -0.000029571 -0.000002738 0.000004696 -0.000004013 -0.000001427 0.000001482 -0.000007807 0.000004584 -0.000003020 0.000000234 0.000001190 -0.000008199 0.000010329 0.000015390 0.000000322 0.000011069 0.000007377 0.000003729 0.000002432 0.000002091 0.000001827 0.000001216 -0.000000490 -0.000004967 0.000002565 -0.000004713 0.000006205 -0.000001924 -0.000000115 -0.000006898 0.000003118 -0.000007021 -0.000008854 0.000001166 -0.000004889 -0.000005082 0.000004742 0.000005996 -0.000002909 -0.000003855 -0.000023503 -0.000004458 0.000013254 -0.000003780 0.000012756 -0.000002723 0.000001257 0.000015467 -0.000002082 0.000005790 0.000005237 0.000001286 -0.000001362 -0.000005197 0.000000859 0.000003722 0.000003312 -0.000004600 0.000001417 0.000006839 -0.000008841 0.000000810 -0.000000269 -0.000000946 -0.000006837 -0.000002845 -0.000001799 -0.000007128 0.000001354 -0.000001390 0.000016373 -0.000007296 0.000015789 0.000000168 0.000002424 0.000008786 -0.000007559 0.000001840 -0.000003264 367.14349999999973 AuxInfo=1/0/N:25,26,18,13,19,10,21,15,12,23,16,9,20,7,17,24,11,22,8,14,6,2,1,5,4,3/E:(1,2)/CRV:5.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,24.2/rA:52ClClONN2CCC3CCC3C3CC3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s3;;s10;s9s11;s10;s1s8;s8;s4;s4s5;s11;s13;s14;s15;s2s20s21;s5s16;s19;s24;s24;s6;s7;s7;s9;s9;s10;s10;s12;s13;s13;s15;s16;s17;s18;s18;s18;s19;s20;s21;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2161 CBGUSER 000122693 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H26Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 367.14349999999973 0 1 AuxInfo=1/0/N:25,26,18,13,19,10,21,15,12,23,16,9,20,7,17,24,11,22,8,14,6,2,1,5,4,3/E:(1,2)/CRV:5.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,24.2/rA:52ClClONN2CCC3CCC3C3CC3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s3;;s10;s9s11;s10;s1s8;s8;s4;s4s5;s11;s13;s14;s15;s2s20s21;s5s16;s19;s24;s24;s6;s7;s7;s9;s9;s10;s10;s12;s13;s13;s15;s16;s17;s18;s18;s18;s19;s20;s21;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29449.inp" -scrdir="/scratch/" chk=000122693-Freq.chk nprocshared=12 mem=21GB #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 000122693 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 3 3 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000317 0.000068 0.081060 0.023775 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.200250e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2566.3794765267 328 752 328 104 104 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 C21H26Cl2N2O 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 0 367.14349999999973 AuxInfo=1/0/N:25,26,18,13,19,10,21,15,12,23,16,9,20,7,17,24,11,22,8,14,6,2,1,5,4,3/E:(1,2)/CRV:5.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,24.2/rA:52ClClONN2CCC3CCC3C3CC3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s3;;s10;s9s11;s10;s1s8;s8;s4;s4s5;s11;s13;s14;s15;s2s20s21;s5s16;s19;s24;s24;s6;s7;s7;s9;s9;s10;s10;s12;s13;s13;s15;s16;s17;s18;s18;s18;s19;s20;s21;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2708788 0.0831007 0.0725031 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= 23436 NPrTT= 116062 LenC2= 19279 LenP2D= 57679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 6.17D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 303 303 303 303 303 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1918.64160065596 -1918.31504276001 0.326557895957 -1918.78708708127 -0.472044321266 -1918.69488017244 0.092206908832 -1919.05348614009 -0.358605967653 -1919.09760060487 -0.044114464781 -1919.10473714490 -0.007136540029 -1919.10599555377 -0.001258408867 -1919.10617188339 -0.000176329617 -1919.10618389968 -0.000012016289 -1919.10618717956 -0.000003279888 -1919.10610482144 0.000082358122 -1919.10610519843 -0.000000376991 -1919.10610541464 -0.000000216209 -1919.10610586511 -0.000000450464 -1919.10610589439 -0.000000029289 -1919.10610589582 -0.000000001422 -1919.10610589590 -0.000000000080 -1919.10610589595 -0.000000000049 -1919.10610590 19 1.911413154987e+03 -9.641212601011e+03 3.244313863601e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1473805280. IVT= 347854 IEndB= 347854 NGot= 2818572288 MDV= 1362572489 LenX= 1362572489 LenY= 1362464464 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= 53956 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= 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= 2818571436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1473472761. 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= 53956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.33D-14 1.00D-09 XBig12= 5.10D+02 8.46D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.33D-14 1.00D-09 XBig12= 1.48D+02 2.93D+00. 156 vectors produced by pass 2 Test12= 2.33D-14 1.00D-09 XBig12= 6.96D-01 7.20D-02. 156 vectors produced by pass 3 Test12= 2.33D-14 1.00D-09 XBig12= 6.10D-04 2.88D-03. 100 vectors produced by pass 4 Test12= 2.33D-14 1.00D-09 XBig12= 1.01D-07 2.08D-05. 12 vectors produced by pass 5 Test12= 2.33D-14 1.00D-09 XBig12= 9.92D-12 2.12D-07. 2 vectors produced by pass 6 Test12= 2.33D-14 1.00D-09 XBig12= 2.87D-15 4.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 738 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.908 19.822 263.061 -14.574 -23.330 187.123 554.075 38.630 481.478 -31.850 -79.382 324.691 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7019.300S 2017-08-27T13:21:47.000+02:00 -100.72733 -100.72001 -18.77640 -14.05796 -13.98052 -9.99435 -9.99108 -9.97946 -9.95991 -9.95034 -9.95027 -9.94783 -9.94093 -9.93956 -9.93861 -9.92810 -9.91554 -9.91015 -9.89631 -9.89374 -9.89370 -9.89099 -9.88563 -9.87718 -9.87285 -9.86414 -9.20627 -9.19899 -7.03189 -7.02487 -7.01841 -7.01803 -7.01098 -7.01058 -0.94713 -0.93019 -0.84369 -0.81258 -0.80772 -0.77180 -0.74740 -0.72888 -0.71560 -0.70187 -0.68531 -0.67893 -0.66316 -0.64608 -0.61186 -0.60321 -0.60059 -0.58412 -0.57389 -0.54752 -0.53854 -0.53089 -0.51625 -0.49237 -0.48107 -0.47025 -0.46613 -0.44958 -0.44237 -0.43330 -0.43203 -0.42209 -0.41196 -0.40904 -0.40073 -0.39696 -0.39095 -0.38544 -0.38414 -0.37860 -0.36860 -0.36404 -0.36303 -0.36001 -0.35792 -0.35233 -0.34867 -0.34470 -0.33652 -0.33395 -0.32829 -0.31891 -0.31715 -0.30986 -0.30195 -0.29807 -0.29618 -0.29390 -0.28711 -0.28445 -0.27699 -0.26876 -0.25195 -0.24399 -0.23314 -0.22472 -0.21300 -0.21010 -0.20094 -0.18547 -0.07309 -0.07112 -0.05341 -0.03072 -0.01550 -0.01203 0.00620 0.02020 0.05565 0.06623 0.07473 0.08076 0.09054 0.09455 0.09669 0.10370 0.10705 0.10991 0.11230 0.11604 0.11953 0.12101 0.12600 0.13015 0.13454 0.13878 0.14224 0.14430 0.14824 0.15125 0.15665 0.15869 0.16542 0.16903 0.17106 0.17498 0.17946 0.18349 0.18690 0.18977 0.19467 0.19704 0.20114 0.20817 0.21346 0.22153 0.22335 0.23475 0.24157 0.24322 0.24869 0.25344 0.25482 0.25942 0.26705 0.26818 0.27019 0.27566 0.28080 0.28888 0.29181 0.29244 0.30249 0.31022 0.31288 0.31561 0.32296 0.32813 0.32995 0.33791 0.33936 0.34133 0.34724 0.35012 0.35516 0.36316 0.36622 0.36724 0.37378 0.37737 0.38312 0.38783 0.39085 0.39307 0.39795 0.40019 0.40539 0.40882 0.41470 0.42093 0.42552 0.42891 0.43217 0.44329 0.45398 0.45544 0.46159 0.46675 0.48483 0.48990 0.49654 0.49941 0.50153 0.51740 0.52082 0.52382 0.52968 0.53581 0.53969 0.54728 0.56726 0.57699 0.57916 0.59012 0.59998 0.60938 0.61439 0.62489 0.63997 0.65136 0.65923 0.66882 0.68167 0.68368 0.69879 0.70512 0.71847 0.72349 0.73034 0.73688 0.73969 0.75421 0.76780 0.77364 0.80774 0.82568 0.85361 0.86526 0.87484 0.87799 0.88597 0.89262 0.90293 0.91338 0.92065 0.92586 0.93532 0.93698 0.96599 0.98100 0.98678 0.99387 1.00180 1.02281 1.03390 1.04812 1.05727 1.06362 1.06892 1.08823 1.09673 1.10075 1.10728 1.11005 1.12700 1.15048 1.15974 1.16304 1.16821 1.18439 1.20009 1.20622 1.21434 1.23832 1.24543 1.25895 1.28930 1.29706 1.31111 1.32730 1.34571 1.35334 1.36183 1.38591 1.40818 1.41900 1.42719 1.49522 1.51073 1.78485 5.85664 5.86759 5.88562 5.89246 5.89521 5.91594 8.76410 8.84745 22.25859 22.38817 22.41854 22.43434 22.47173 22.49128 22.54938 22.55476 22.57564 22.60276 22.62052 22.63368 22.64129 22.64632 22.65167 22.67650 22.68103 22.68791 22.73868 22.75846 22.76810 31.45742 31.53322 41.55305 217.65915 217.75989 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 Cl Cl O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.050827 -0.036360 -0.299751 -0.112380 -0.131499 -0.119122 -0.466020 0.573054 -0.330626 -0.561671 0.510023 -0.378944 -0.453841 -0.352639 -0.351709 -0.199940 -0.130754 -0.838422 -0.289966 -0.206242 -0.227278 -0.109049 -0.331608 0.384940 -0.804865 -0.826022 0.233190 0.247000 0.254201 0.205422 0.201057 0.208410 0.211575 0.224997 0.213710 0.204386 0.284925 0.259641 0.295787 0.214068 0.278129 0.217919 0.203616 0.283183 0.261799 0.251648 0.215259 0.218861 0.240458 0.295179 0.208156 0.208939 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl O N N C C C C C C C C C C C C C C C C C C C C C -0.050827 -0.036360 -0.299751 -0.112380 -0.131499 0.114068 0.035181 0.573054 0.075854 -0.141686 0.510023 -0.153947 -0.035745 -0.352639 -0.066783 0.059701 0.165033 -0.128306 -0.086350 0.076942 0.034520 -0.109049 -0.079960 0.384940 -0.130288 -0.113748 0.00000 -7.79866661e-01 -5.04001644e-01 -1.33443581e-01 3.42908129e+02 1.98221726e+01 2.63060675e+02 -1.45741458e+01 -2.33303322e+01 1.87123178e+02 -7.9217 -5.7885 0.0006 0.0011 0.0021 3.3109 13.0963 22.1636 22.2887 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 12.6496 22.1387 22.2506 25.7929 35.8501 43.3729 49.3135 57.3535 58.9506 81.1134 84.9904 106.8705 131.7554 141.8193 147.9836 165.8738 169.1611 180.1412 183.7405 198.4229 226.6650 235.0422 254.8820 294.0378 301.9552 304.8725 315.4078 335.6676 348.8368 366.7253 382.8732 402.6544 414.5032 419.8859 447.6740 466.4072 482.1632 495.1883 524.4582 547.5766 555.1794 577.1923 620.9591 644.9209 654.9891 682.8101 710.1213 725.2505 739.8940 757.6520 782.5844 793.4642 794.2958 823.1317 833.5888 840.0591 855.6628 863.5220 865.8213 883.8671 901.8038 916.2586 939.5042 954.4679 964.6720 981.8218 995.7317 1003.1699 1005.0390 1008.4746 1014.0044 1033.0946 1034.0402 1049.6826 1052.5257 1062.8410 1079.9857 1091.4438 1103.8713 1111.6561 1125.5640 1130.2439 1164.4258 1179.6813 1185.8562 1200.3773 1207.7082 1215.9187 1233.0913 1239.7401 1242.5354 1269.2336 1273.4088 1302.9251 1310.2382 1330.8513 1331.2919 1340.8337 1350.0546 1362.5504 1365.2919 1371.7111 1378.7498 1386.7096 1390.3566 1396.1707 1408.7681 1437.9051 1449.7396 1453.1379 1456.2343 1458.8513 1459.9711 1465.8423 1468.7860 1476.1149 1481.1094 1483.4660 1489.6702 1491.3651 1566.7648 1591.6474 1675.3950 1692.0094 2947.9882 2949.3766 2958.3064 2958.8042 2965.0345 2968.5270 2974.6228 3013.7291 3021.0706 3021.6262 3024.7849 3032.4609 3048.7996 3050.0991 3065.5242 3074.9232 3082.5766 3088.9534 3091.0779 3103.9041 3148.2992 3175.9250 3183.0238 3222.3320 3245.9463 3254.6132 5.0436 4.6075 7.7952 4.5662 5.8266 4.0609 4.1715 4.5850 3.5595 3.6089 3.2551 6.7583 5.2963 1.4739 2.5715 5.1203 2.9810 1.9311 3.8186 1.5419 1.5284 5.0114 3.1112 2.3294 3.8484 4.2896 2.7306 2.6725 3.0151 9.1890 2.6067 2.9776 4.0955 3.0961 3.5832 2.3973 3.6224 2.6487 3.5440 2.3128 3.9302 3.2749 3.2718 6.8108 3.6860 5.6150 4.6703 1.2415 2.4600 5.2448 2.5557 1.5229 1.8201 1.4475 1.6504 1.4022 2.3378 2.3519 1.4137 6.1698 1.8663 1.7942 4.3546 1.3902 1.6420 1.3506 1.9830 1.2978 2.7997 2.4957 3.6825 1.6394 3.2817 2.1552 1.8051 2.3448 2.4292 1.6489 1.7106 1.7548 2.2912 1.4786 1.6858 1.7937 1.3020 1.2290 1.8830 1.5954 2.0140 1.5801 1.5129 1.9401 1.3008 1.3373 1.3746 2.2429 2.6369 1.4425 1.5801 1.5437 1.9406 1.7728 5.1453 1.5664 1.2589 1.3030 1.2246 1.8321 2.6251 1.0882 1.0488 1.1045 1.7817 1.0903 1.0630 1.0670 1.0713 2.4058 1.0860 1.0767 8.1594 7.5108 6.6863 6.3099 1.0622 1.0404 1.0561 1.0373 1.0675 1.0825 1.0387 1.1054 1.0612 1.0963 1.0969 1.0963 1.0921 1.0955 1.0925 1.0973 1.0955 1.0963 1.1032 1.0905 1.0891 1.0958 1.0938 1.0908 1.1002 1.1082 0.0005 0.0013 0.0023 0.0018 0.0044 0.0045 0.0060 0.0089 0.0073 0.0140 0.0139 0.0455 0.0542 0.0175 0.0332 0.0830 0.0503 0.0369 0.0760 0.0358 0.0463 0.1631 0.1191 0.1187 0.2067 0.2349 0.1600 0.1774 0.2162 0.7281 0.2251 0.2844 0.4146 0.3216 0.4231 0.3073 0.4962 0.3827 0.5743 0.4086 0.7137 0.6428 0.7433 1.6690 0.9317 1.5424 1.3876 0.3847 0.7935 1.7738 0.9222 0.5649 0.6766 0.5779 0.6757 0.5830 1.0085 1.0333 0.6244 2.8399 0.8943 0.8875 2.2646 0.7462 0.9003 0.7671 1.1584 0.7695 1.6662 1.4955 2.2309 1.0309 2.0674 1.3991 1.1782 1.5606 1.6693 1.1573 1.2281 1.2777 1.7102 1.1129 1.3467 1.4707 1.0788 1.0434 1.6182 1.3897 1.8042 1.4308 1.3762 1.8414 1.2428 1.3376 1.3903 2.3405 2.7536 1.5279 1.6968 1.6886 2.1313 1.9654 5.7628 1.7747 1.4338 1.4965 1.4319 2.2318 3.2507 1.3539 1.3104 1.3850 2.2376 1.3803 1.3511 1.3698 1.3847 3.1194 1.4199 1.4110 11.8009 11.2106 11.0578 10.6434 5.4387 5.3322 5.4457 5.3505 5.5294 5.6202 5.4148 5.9151 5.7067 5.8973 5.9132 5.9398 5.9810 6.0049 6.0489 6.1127 6.1330 6.1629 6.2107 6.1900 6.3603 6.5124 6.5290 6.6734 6.8300 6.9162 0.1443 0.1153 0.1230 0.5415 0.5735 0.7201 0.3311 1.4792 0.8417 1.3882 3.3202 0.3677 1.2246 1.1511 0.5026 0.1568 1.1678 1.6975 1.0995 4.0801 2.9664 0.7297 2.0341 0.3972 1.1452 1.3304 2.1985 1.4599 1.9078 6.4173 0.3691 3.1379 6.8777 9.7758 11.1443 9.1117 10.5316 2.9039 2.6186 6.4225 12.1970 15.3394 11.1900 0.2744 20.0344 5.0354 9.0485 42.1837 5.8106 49.4069 2.3624 45.8936 10.6732 21.1612 36.1350 1.2253 4.8774 26.7556 14.4889 9.6837 13.0301 10.2651 127.7080 0.2355 7.7899 3.9137 4.1816 4.2709 9.7152 7.5100 111.1390 8.4426 45.6419 25.1316 9.2787 19.7257 18.9815 9.6879 21.0372 4.4265 4.5292 11.6382 1.8933 7.5655 2.6965 7.5582 8.0785 39.6813 3.9047 5.2793 3.3855 26.5816 3.9047 22.4941 0.1927 2.0244 1.4755 16.8939 14.1553 3.8362 1.5853 13.5166 7.5140 0.1597 19.8257 17.2317 23.0697 57.5464 73.1001 11.4566 3.4112 21.7394 9.9651 17.4286 7.7865 9.3521 10.9826 25.4117 4.8441 18.5027 30.3005 47.7059 44.3975 5.1833 15.0820 46.9130 64.9824 30.0934 95.7170 11.8429 23.1724 29.9787 21.3191 13.3667 13.7163 34.9177 14.0044 14.6430 18.4991 53.5175 41.3499 27.4776 6.8722 29.2447 0.1964 1.6883 0.7445 3.4610 0.9112 6.5638 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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