Gaussian 09 GINC-KIMIK2033 CBGUSER 000237174 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 383.1841999999997 0 1 AuxInfo=1/0/N:25,26,27,28,17,21,18,22,19,23,20,24,9,13,10,14,11,15,12,16,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14,15,16,17,18,19,20)(21,22,23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:48ClClCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s6;s7;s8;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s21;s18s22;s19s23;s20s24;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5364.inp" -scrdir="/scratch/" chk=000237174.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000237174 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 35 35 12 12 12 12 12 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 34.9688527 34.9688527 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 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 28 3 4 4 5 6 7 8 9 13 10 14 11 15 12 16 17 29 18 30 19 31 20 32 21 33 22 34 23 35 24 36 25 37 26 38 27 39 28 40 25 41 26 42 27 43 28 44 45 46 47 48 1.8275 1.8275 1.5619 1.5193 1.5221 1.5193 1.5221 1.4096 1.4 1.4066 1.4016 1.4096 1.4 1.4066 1.4016 1.3945 1.0922 1.396 1.0921 1.3945 1.0921 1.396 1.0921 1.4006 1.0908 1.3995 1.0917 1.4005 1.0908 1.3995 1.0917 1.3998 1.089 1.3988 1.0887 1.3997 1.089 1.3988 1.0887 1.3954 1.0893 1.3965 1.0888 1.3954 1.0893 1.3965 1.0888 1.0884 1.0884 1.0884 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 4 4 5 2 2 2 3 3 7 3 3 9 3 3 10 4 4 11 4 4 12 5 5 17 6 6 18 7 7 19 8 8 20 5 5 21 6 6 22 7 7 23 8 8 24 9 9 25 10 10 26 11 11 27 12 12 28 13 13 25 14 14 26 15 15 27 16 16 28 17 17 21 18 18 22 19 19 23 20 20 24 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 4 5 6 5 6 6 3 7 8 7 8 8 9 13 13 10 14 14 11 15 15 12 16 16 17 29 29 18 30 30 19 31 31 20 32 32 21 33 33 22 34 34 23 35 35 24 36 36 25 37 37 26 38 38 27 39 39 28 40 40 25 41 41 26 42 42 27 43 43 28 44 44 21 45 45 22 46 46 23 47 47 24 48 48 104.5111 105.1607 108.3002 118.1569 110.5428 109.5288 104.5156 105.1553 108.3014 118.1556 110.5405 109.5321 117.1247 123.9584 118.8877 118.723 122.1142 119.1594 117.1227 123.9614 118.8867 118.7214 122.1165 119.1587 120.6197 120.1454 119.2333 120.4212 120.2392 119.3396 120.6206 120.1435 119.2342 120.422 120.2388 119.3392 120.3081 121.6478 118.0421 120.2065 121.3031 118.4839 120.3083 121.649 118.0406 120.2066 121.3036 118.4833 120.1365 119.8579 120.0055 120.169 119.7846 120.0464 120.1364 119.858 120.0055 120.1688 119.7838 120.0474 120.4993 119.4086 120.0921 120.3931 119.5444 120.0624 120.4998 119.4087 120.0915 120.3934 119.5451 120.0614 119.5442 120.1333 120.3224 119.6468 120.1252 120.228 119.5437 120.1334 120.3228 119.6465 120.1262 120.2272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 1 1 1 5 5 5 6 6 6 1 1 4 4 6 6 1 1 4 4 5 5 2 2 3 3 8 8 2 2 3 3 7 7 3 3 13 13 3 3 9 9 3 3 14 14 3 3 10 10 4 4 15 15 4 4 11 11 4 4 16 16 4 4 12 12 5 5 29 29 6 6 30 30 7 7 31 31 8 8 32 32 5 5 33 33 6 6 34 34 7 7 35 35 8 8 36 36 9 9 37 37 10 10 38 38 11 11 39 39 12 12 40 40 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 44 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 2 7 8 2 7 8 2 7 8 9 13 9 13 9 13 10 14 10 14 10 14 11 15 11 15 11 15 12 16 12 16 12 16 17 29 17 29 21 33 21 33 18 30 18 30 22 34 22 34 19 31 19 31 23 35 23 35 20 32 20 32 24 36 24 36 25 37 25 37 26 38 26 38 27 39 27 39 28 40 28 40 25 41 25 41 26 42 26 42 27 43 27 43 28 44 28 44 21 45 21 45 22 46 22 46 23 47 23 47 24 48 24 48 17 45 17 45 18 46 18 46 19 47 19 47 20 48 20 48 -172.4738 71.1112 -56.1526 71.107 -45.3081 -172.5718 -56.1554 -172.5704 60.1658 52.1541 -129.8387 168.2243 -13.7684 -64.0314 113.9758 -153.6745 26.9975 92.386 -86.942 -39.4964 141.1756 52.1366 -129.8535 168.2079 -13.7822 -64.0491 113.9608 -153.6638 27.0135 92.3919 -86.9308 -39.4897 141.1876 178.9192 -0.6035 0.8069 -178.7158 -178.5974 1.9425 -0.623 179.9169 -179.7751 0.2381 -0.4269 179.5863 -179.9504 0.9938 0.7245 -178.3313 178.9192 -0.602 0.8043 -178.7169 -178.601 1.9406 -0.6239 179.9177 -179.7701 0.2424 -0.427 179.5855 -179.9552 0.9899 0.725 -178.3299 -0.452 179.6838 179.075 -0.7892 -0.1342 179.8964 179.8527 -0.1167 -0.449 179.6876 179.0765 -0.7869 -0.1344 179.8952 179.8532 -0.1172 0.0878 -179.8746 179.567 -0.3954 -0.466 179.6667 178.6162 -1.2511 0.0919 -179.8678 179.5695 -0.3902 -0.4666 179.6671 178.6147 -1.2516 -0.0946 -179.9926 179.7694 -0.1286 0.3993 -179.6885 -179.6314 0.2808 -0.0944 -179.9929 179.7687 -0.1297 0.3994 -179.6903 -179.6303 0.28 0.2769 -179.8253 -179.7609 0.1369 -0.1004 179.9874 179.7662 -0.1459 0.2732 -179.8285 -179.7673 0.1309 -0.1001 179.9896 179.7655 -0.1448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 288 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 48 48 48 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= 118016 LenC2= 20695 LenP2D= 63707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 6.10D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00467 0.00489 0.00512 0.01215 0.01398 0.01415 0.01594 0.01762 0.01858 0.02021 0.02029 0.02040 0.02052 0.02066 0.02067 0.02072 0.02078 0.02084 0.02086 0.02100 0.02101 0.02101 0.02109 0.02110 0.02110 0.02112 0.02117 0.02120 0.02120 0.02121 0.02122 0.02122 0.02125 0.02127 0.02128 0.02128 0.02137 0.02137 0.02169 0.02290 0.02709 0.04041 0.06274 0.07743 0.09762 0.10051 0.11813 0.13712 0.15544 0.15913 0.15999 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16011 0.16020 0.16075 0.16149 0.20631 0.21106 0.21835 0.21974 0.22000 0.22000 0.22000 0.22001 0.22004 0.22020 0.23440 0.23471 0.23563 0.23856 0.24018 0.24790 0.25017 0.25108 0.26046 0.28676 0.30146 0.30381 0.31617 0.33465 0.34550 0.34563 0.34566 0.34566 0.34611 0.34714 0.34848 0.34891 0.34897 0.34923 0.34932 0.34946 0.34948 0.34956 0.34961 0.34994 0.34995 0.34999 0.35012 0.35314 0.41266 0.41391 0.41434 0.41463 0.41523 0.41675 0.41733 0.42020 0.44567 0.44815 0.44899 0.45088 0.45387 0.45587 0.45598 0.45640 0.45834 0.45910 0.45919 0.46138 0.46172 0.46266 0.46359 0.47055 0.49407 0.56073 RFO step: Lambda=-6.74625305D-07. 1 2 3 0.00293106 0.00000245 0.00000000 0.00000105 0.00000012 0.00000012 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 3.78550 3.78383 3.00783 2.90618 2.91279 2.90654 2.91407 2.69004 2.67916 2.68600 2.67927 2.69001 2.67868 2.68634 2.67867 2.66028 2.06876 2.66724 2.06621 2.66009 2.06873 2.66681 2.06603 2.67197 2.06083 2.66771 2.06487 2.67214 2.06077 2.66820 2.06480 2.67519 2.07025 2.67096 2.07045 2.67501 2.07025 2.67105 2.07043 2.66628 2.07033 2.66992 2.07036 2.66654 2.07034 2.67002 2.07038 2.07069 2.07099 2.07068 2.07098 1.79326 1.81879 1.84056 2.07072 1.97675 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-0.00052 -0.00061 0.00014 0.00004 -0.00037 -0.00038 -0.00004 -0.00006 0.00020 0.00061 -0.00017 0.00024 0.00043 0.00027 -0.00002 -0.00018 -0.00053 -0.00068 -0.00006 -0.00021 0.00003 0.00001 0.00004 0.00003 0.00009 -0.00005 0.00007 -0.00007 0.00015 0.00009 0.00017 0.00011 0.00007 -0.00011 0.00023 0.00005 0.00046 0.00035 0.00005 -0.00007 0.00000 0.00001 0.00009 0.00011 0.00027 0.00026 -0.00013 -0.00014 0.00010 0.00008 0.00025 0.00023 -0.00017 -0.00017 -0.00015 -0.00015 0.00005 -0.00007 0.00019 0.00007 -0.00005 -0.00023 0.00001 -0.00017 -0.00004 -0.00007 0.00014 0.00011 -0.00007 -0.00007 0.00004 0.00004 -0.00009 0.00003 -0.00010 0.00002 -0.00016 0.00002 -0.00015 0.00003 -0.00005 -0.00001 -0.00002 0.00001 3.78503 3.78304 3.00759 2.90590 2.91256 2.90639 2.91395 2.68989 2.67906 2.68584 2.67915 2.68988 2.67860 2.68617 2.67855 2.66028 2.06875 2.66718 2.06624 2.66009 2.06872 2.66672 2.06603 2.67191 2.06082 2.66764 2.06486 2.67208 2.06071 2.66816 2.06482 2.67511 2.07027 2.67094 2.07046 2.67492 2.07027 2.67102 2.07044 2.66626 2.07032 2.66989 2.07035 2.66651 2.07033 2.67000 2.07037 2.07068 2.07098 2.07067 2.07097 1.79354 1.81905 1.84022 2.07076 1.97658 1.93447 1.78792 1.82151 1.84271 2.07261 1.98024 1.92971 2.04265 2.17726 2.06239 2.06998 2.14589 2.06704 2.04137 2.17817 2.06260 2.06565 2.14969 2.06764 2.11564 2.07854 2.08892 2.10818 2.08831 2.08668 2.11572 2.07906 2.08833 2.10811 2.08802 2.08704 2.10523 2.10600 2.07185 2.10759 2.08713 2.08831 2.10501 2.10534 2.07271 2.10698 2.08616 2.08989 2.09667 2.08820 2.09832 2.09988 2.08504 2.09824 2.09653 2.08838 2.09828 2.09965 2.08530 2.09821 2.10641 2.07949 2.09728 2.10197 2.08361 2.09761 2.10641 2.07954 2.09723 2.10206 2.08357 2.09755 2.07997 2.10122 2.10200 2.08164 2.10031 2.10121 2.08001 2.10140 2.10177 2.08184 2.10029 2.10103 -3.12485 1.16417 -1.14739 1.16421 -0.82995 -3.14152 -1.14869 3.14034 0.82877 1.01479 -2.17307 2.99508 -0.19278 -0.95695 2.13838 -2.62321 0.54390 1.71225 -1.40383 -0.66494 2.50216 1.01554 -2.17600 2.99150 -0.20004 -0.95827 2.13338 -2.64929 0.51429 1.68970 -1.42991 -0.68903 2.47455 3.10951 -0.04585 0.01104 3.13886 -3.09982 0.02602 -0.00497 3.12086 -3.11432 0.02234 0.00293 3.13959 3.12316 -0.03736 0.00703 3.12970 3.10807 -0.04674 0.01300 3.14137 -3.09760 0.02704 -0.00651 3.11813 -3.11585 0.02029 0.00480 3.14095 3.12612 -0.03418 0.00654 3.12942 -0.00932 3.13276 -3.13706 0.00502 -0.00912 3.13932 3.13740 0.00265 -0.01021 3.13224 -3.13852 0.00393 -0.01091 3.13840 3.13612 0.00226 -0.00279 3.13851 -3.12893 0.01237 -0.01092 3.13153 -3.13357 0.00888 -0.00273 3.13863 -3.12769 0.01368 -0.01188 3.13077 -3.13472 0.00793 0.00131 -3.13934 -3.14077 0.00176 0.00527 -3.12975 3.13996 0.00495 0.00069 -3.13920 3.14142 0.00153 0.00558 -3.12874 3.13939 0.00507 0.00468 -3.13785 -3.13662 0.00403 0.00466 3.13967 -3.13780 -0.00279 0.00572 -3.13758 -3.13565 0.00424 0.00572 3.14003 -3.13694 -0.00263 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000035 0.009742 0.002931 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.498090e-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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 28 3 4 4 5 6 7 8 9 13 10 14 11 15 12 16 17 29 18 30 19 31 20 32 21 33 22 34 23 35 24 36 25 37 26 38 27 39 28 40 25 41 26 42 27 43 28 44 45 46 47 48 2.0032 2.0023 1.5917 1.5379 1.5414 1.5381 1.5421 1.4235 1.4177 1.4214 1.4178 1.4235 1.4175 1.4216 1.4175 1.4078 1.0947 1.4114 1.0934 1.4077 1.0947 1.4112 1.0933 1.4139 1.0905 1.4117 1.0927 1.414 1.0905 1.4119 1.0926 1.4157 1.0955 1.4134 1.0956 1.4156 1.0955 1.4135 1.0956 1.4109 1.0956 1.4129 1.0956 1.4111 1.0956 1.4129 1.0956 1.0958 1.0959 1.0958 1.0959 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 1 1 1 4 4 5 2 2 2 3 3 7 3 3 9 3 3 10 4 4 11 4 4 12 5 5 17 6 6 18 7 7 19 8 8 20 5 5 21 6 6 22 7 7 23 8 8 24 9 9 25 10 10 26 11 11 27 12 12 28 13 13 25 14 14 26 15 15 27 16 16 28 17 17 21 18 18 22 19 19 23 20 20 24 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 4 5 6 5 6 6 3 7 8 7 8 8 9 13 13 10 14 14 11 15 15 12 16 16 17 29 29 18 30 30 19 31 31 20 32 32 21 33 33 22 34 34 23 35 35 24 36 36 25 37 37 26 38 38 27 39 39 28 40 40 25 41 41 26 42 42 27 43 43 28 44 44 21 45 45 22 46 46 23 47 47 24 48 48 102.7463 104.2091 105.4564 118.6433 113.2596 110.84 102.4736 104.3709 105.6129 118.7224 113.4489 110.5479 117.0437 124.7522 118.156 118.605 122.9612 118.4189 116.9801 124.7902 118.1712 118.348 123.1866 118.4543 121.2209 119.0972 119.6772 120.7988 119.654 119.5466 121.2233 119.1281 119.6443 120.7938 119.6362 119.5693 120.6308 120.6647 118.6982 120.763 119.587 119.6413 120.6169 120.6253 118.7505 120.728 119.5327 119.7308 120.1323 119.6418 120.2259 120.3123 119.4662 120.2203 120.1245 119.6519 120.2236 120.2988 119.4805 120.2191 120.6838 119.1531 120.163 120.4345 119.3878 120.1776 120.6836 119.156 120.1604 120.4403 119.3856 120.1741 119.1732 120.3948 120.432 119.2686 120.3427 120.3876 119.1764 120.4048 120.4188 119.28 120.3426 120.376 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 1 1 1 5 5 5 6 6 6 1 1 4 4 6 6 1 1 4 4 5 5 2 2 3 3 8 8 2 2 3 3 7 7 3 3 13 13 3 3 9 9 3 3 14 14 3 3 10 10 4 4 15 15 4 4 11 11 4 4 16 16 4 4 12 12 5 5 29 29 6 6 30 30 7 7 31 31 8 8 32 32 5 5 33 33 6 6 34 34 7 7 35 35 8 8 36 36 9 9 37 37 10 10 38 38 11 11 39 39 12 12 40 40 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 2 7 8 2 7 8 2 7 8 9 13 9 13 9 13 10 14 10 14 10 14 11 15 11 15 11 15 12 16 12 16 12 16 17 29 17 29 21 33 21 33 18 30 18 30 22 34 22 34 19 31 19 31 23 35 23 35 20 32 20 32 24 36 24 36 25 37 25 37 26 38 26 38 27 39 27 39 28 40 28 40 25 41 25 41 26 42 26 42 27 43 27 43 28 44 28 44 21 45 21 45 22 46 22 46 23 47 23 47 24 48 24 48 17 45 17 45 18 46 18 46 19 47 19 47 20 48 20 -178.9885 66.7385 -65.6348 66.7871 -47.4859 -179.8592 -65.7448 179.9822 47.6089 58.0503 -124.5273 171.4808 -11.0969 -54.9382 122.4841 -150.2983 31.126 98.1085 -80.4672 -38.1036 143.3207 58.0803 -124.7613 171.3247 -11.5169 -55.0451 122.1133 -151.7138 29.5194 96.8379 -81.929 -39.3824 141.8508 178.2106 -2.5776 0.6126 179.8244 -177.6472 1.4258 -0.2512 178.8218 -178.4628 1.2533 0.1784 179.8946 178.9733 -2.1056 0.3951 179.3162 178.1003 -2.6564 0.7474 179.9907 -177.4908 1.5144 -0.3634 178.6417 -178.5497 1.1469 0.2765 179.9731 179.1437 -1.9196 0.3781 179.3147 -0.5356 179.4934 -179.7429 0.2862 -0.5277 179.8727 179.7559 0.1563 -0.594 179.4587 -179.8334 0.2192 -0.6296 179.8234 179.6736 0.1267 -0.1866 179.8037 -179.2776 0.7127 -0.6252 179.4231 -179.5457 0.5027 -0.172 179.8154 -179.1956 0.7919 -0.6862 179.3756 -179.6208 0.441 0.0849 -179.8614 -179.9443 0.1094 0.2992 -179.3172 179.8958 0.2793 0.0426 -179.8493 179.9896 0.0977 0.3219 -179.2592 179.8655 0.2844 0.2725 -179.7812 -179.7177 0.2286 0.272 179.8883 -179.7768 -0.1605 0.3366 -179.7715 -179.6507 0.2412 0.3303 179.9112 -179.732 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 383.1841999999997 AuxInfo=1/0/N:25,26,27,28,17,21,18,22,19,23,20,24,9,13,10,14,11,15,12,16,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14,15,16,17,18,19,20)(21,22,23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:48ClClCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s6;s7;s8;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s21;s18s22;s19s23;s20s24;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.313401 0.000000 1.827480 2.685130 0.000000 2.685048 1.827482 1.561864 0.000000 2.664605 3.298443 1.519276 2.643314 0.000000 2.720900 2.979209 1.522100 2.534687 2.484156 0.000000 3.298383 2.664527 2.643313 1.519296 3.168430 3.940119 0.000000 2.979032 2.720942 2.534672 1.522124 3.940109 2.993143 2.484242 0.000000 2.989798 4.614249 2.499624 3.906009 1.409634 3.031304 4.453418 5.014369 0.000000 4.006515 3.038236 2.520566 3.369317 2.857998 1.406630 4.697664 4.045606 3.323177 0.000000 4.614250 2.989468 3.905963 2.499610 4.453294 5.014338 1.409627 3.031527 5.793947 5.639048 0.000000 3.038092 4.006482 3.369323 2.520553 4.697666 4.045639 2.858016 1.406615 5.639189 5.263368 3.323431 0.000000 3.848154 3.219434 2.577691 3.061037 1.400014 3.557662 3.122435 4.560121 2.419481 3.583431 4.157043 5.366694 0.000000 2.969942 3.998766 2.559208 3.359894 3.716076 1.401608 4.796028 3.175931 4.019545 2.421641 5.806375 3.998846 4.898818 0.000000 3.219395 3.848207 3.061122 2.577747 3.122626 4.560189 1.400016 3.557663 4.157422 5.366830 2.419464 3.583302 3.035153 5.435063 0.000000 3.998478 2.970145 3.359817 2.559273 4.795966 3.175825 3.716247 1.401625 5.806235 3.998718 4.019899 2.421634 5.435061 3.035762 4.898888 0.000000 4.280645 5.573075 3.797894 5.072122 2.436009 4.314580 5.397284 6.304815 1.394500 4.312379 6.670125 6.921471 2.796414 5.344026 4.909471 7.117707 0.000000 5.096501 4.084541 3.812889 4.588886 4.205649 2.432246 5.994254 4.984043 4.442907 1.395950 6.846184 6.208539 4.922786 2.796482 6.732654 4.586582 5.326000 0.000000 5.573114 4.280341 5.072104 3.797894 5.397207 6.304797 2.436013 4.314771 6.670209 6.921354 1.394499 4.312603 4.909107 7.117836 2.796405 5.344356 7.384444 8.170381 0.000000 4.084302 5.096537 4.588861 3.812904 5.994224 4.984046 4.205718 2.432253 6.846256 6.208520 4.443295 1.395962 6.732530 4.586678 4.922655 2.796483 8.170442 6.953514 5.326371 0.000000 4.920349 4.490197 3.851127 4.458011 2.429118 4.699401 4.369589 5.954143 2.787933 4.514484 5.316650 6.706098 1.400554 6.033682 4.008757 6.822084 2.415058 5.730406 5.849312 8.080265 0.000000 4.331082 4.843684 3.839229 4.585030 4.828481 2.428321 6.074865 4.313595 4.981975 2.791180 6.988710 5.186258 5.947748 1.399465 6.789617 3.782931 6.186831 2.416515 8.341556 5.560960 6.987687 0.000000 4.490223 4.920295 4.458071 3.851162 4.369719 5.954186 2.429113 4.699443 5.317019 6.706175 2.787910 4.514441 4.008647 6.822098 1.400542 6.033803 5.849670 8.080340 2.415045 5.730377 4.697696 8.179533 0.000000 4.843323 4.331266 4.584925 3.839271 6.074764 4.313471 4.828639 2.428325 6.988534 5.186116 4.982415 2.791168 6.789577 3.782902 5.947755 1.399452 8.341390 5.560842 6.187258 2.416512 8.179486 4.289851 6.987777 0.000000 5.101330 5.526707 4.332447 5.300139 2.815258 5.012993 5.366983 6.706842 2.421558 4.829454 6.471641 7.387520 2.427397 6.226454 4.850648 7.560832 1.399753 5.914771 7.030165 8.721675 1.395355 7.097689 5.580243 8.872424 0.000000 5.231172 4.884745 4.332821 5.094333 5.030078 2.811195 6.589706 5.100885 5.162780 2.422419 7.448668 6.181118 5.962790 2.426158 7.351993 4.499956 6.183134 1.398840 8.814724 6.678546 6.863883 1.396499 8.737753 5.169936 6.967686 0.000000 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2.869191 2.644065 4.300809 2.184820 4.003718 3.476066 5.210736 3.436008 4.121901 2.811239 5.128543 1.090514 5.325331 4.240480 6.578093 3.912958 5.480675 3.718709 6.512058 2.161510 6.435782 4.350267 7.143184 3.431509 6.509300 3.958186 5.059250 4.344561 3.440003 2.903385 4.906830 0.000000 4.753573 2.574056 3.464277 2.820948 4.713720 3.004210 4.137084 2.174869 5.722754 3.392597 4.420282 3.431735 5.262133 3.140685 5.407343 1.092647 6.957350 3.852919 5.808128 3.912208 6.583811 3.642168 6.592388 2.172019 7.337800 3.973966 6.771982 3.438428 5.740181 3.890262 3.810483 4.339156 4.914567 3.504488 5.663137 0.000000 5.029920 6.598983 4.695869 6.108273 3.453843 4.990761 6.545798 7.311436 2.169675 4.875739 7.883853 8.000652 3.918088 5.915257 6.041183 8.010738 1.095531 5.712999 8.646841 9.206169 3.434335 6.614300 7.011832 9.221461 2.183055 6.533680 8.267271 9.769992 2.491609 4.506635 8.456954 7.762405 5.008315 6.337491 5.112345 7.787416 0.000000 6.196465 4.888734 4.719161 5.553487 4.906226 3.449995 6.950157 5.932149 4.927074 2.171169 7.811774 7.193627 5.574892 3.914622 7.671480 5.426042 5.613267 1.095634 9.141206 7.894240 6.183856 3.435316 9.027238 6.332253 6.211599 2.181063 9.695605 7.523296 4.813085 2.489582 7.573688 7.788168 5.934783 5.007257 7.351089 4.587541 5.993731 0.000000 6.609973 5.033859 6.108793 4.695170 6.545209 7.307241 3.453839 4.983491 7.884907 8.014282 2.169694 4.886906 6.034153 7.984999 3.918291 5.884187 8.645525 9.214868 1.095532 5.714619 7.002795 9.194909 3.434400 6.578518 8.261661 9.759994 2.182941 6.512557 8.460355 7.794045 2.491120 4.542310 5.100611 7.748091 5.008482 6.296092 9.688634 9.862390 0.000000 4.870669 6.207195 5.541066 4.716508 6.935483 5.915936 4.902250 3.450032 7.794753 7.191203 4.936340 2.171112 7.656954 5.383361 5.554412 3.915183 9.122753 7.885888 5.618854 1.095623 9.010726 6.286699 6.162718 3.435481 9.677463 7.496444 6.202682 2.181083 7.555991 7.799434 4.835147 2.489918 7.339137 4.522877 5.903869 5.007795 9.842922 8.908242 6.008049 0.000000 5.976899 4.851254 4.785536 5.165537 3.444843 5.743864 4.917450 6.703544 3.905647 5.533284 5.705003 7.550706 2.169968 7.122571 4.554552 7.507593 3.434697 6.760148 6.111115 8.942914 1.095571 8.110810 5.059186 8.906717 2.178166 7.962948 5.823488 9.555329 5.000386 4.613574 6.286638 7.262666 2.471349 7.553673 4.330668 7.182796 4.346700 6.919018 6.931979 9.657816 0.000000 4.952993 6.076037 4.769276 5.444805 5.882375 3.445932 6.886078 4.858361 5.922981 3.912110 7.763500 5.424233 7.125951 2.170509 7.590851 4.293559 7.165974 3.435072 9.096427 5.488375 8.188505 1.095587 8.951273 4.386761 8.217556 2.180071 9.637187 5.009114 5.190934 5.005487 7.541580 6.139459 7.426568 2.489740 7.245757 4.271110 7.464369 4.346912 9.830324 6.242585 9.147586 0.000000 4.854633 5.982947 5.169897 4.785970 4.926378 6.706727 3.444582 5.736006 5.716718 7.563466 3.905472 5.515721 4.558066 7.501551 2.170086 7.112721 6.123180 8.954180 3.434725 6.735391 5.063421 8.901820 1.095577 8.093290 5.832602 9.558592 2.178266 7.938987 6.298645 7.284094 5.000197 4.595577 4.327244 7.169869 2.472356 7.547956 6.945524 9.674121 4.346699 6.889649 5.210186 9.587983 0.000000 6.105687 4.953727 5.468134 4.772420 6.909070 4.893260 5.870492 3.445528 7.797661 5.476314 5.892833 3.912036 7.604574 4.309462 7.116281 2.170725 9.130215 5.543674 7.127752 3.435242 8.967663 4.405635 8.168369 1.095599 9.662838 5.049732 8.185106 2.180088 7.582981 6.197619 5.154843 5.005314 7.250671 4.265824 7.426289 2.491432 9.869734 6.305961 7.416932 4.346984 9.598437 4.426956 9.130131 0.000000 6.271299 6.497606 5.486717 6.466208 3.952065 6.143950 6.514151 7.930261 3.441252 5.848143 7.612613 8.718315 3.448420 7.381877 5.940708 8.706157 2.185055 6.869962 8.129274 10.069685 2.181200 8.209800 6.594890 10.062623 1.095763 7.993316 7.674738 10.687566 4.343224 5.060944 8.238083 8.404114 4.333086 7.850987 5.274420 8.385083 2.521563 6.964730 9.071990 10.744661 2.516443 9.193184 6.485456 10.733771 0.000000 6.374853 6.160375 5.488906 6.278757 6.186665 3.948512 7.805655 6.086451 6.125546 3.444297 8.659798 7.072579 7.208938 3.445498 8.583481 5.334081 7.089932 2.182609 10.050741 7.371331 8.041646 2.182593 9.989178 5.734290 7.999761 1.095920 10.660737 6.770778 5.592985 4.342131 8.346554 7.812267 7.555518 4.342945 8.236648 4.770767 7.334449 2.518505 10.757624 8.288524 8.911582 2.517965 10.654313 5.520727 8.844573 0.000000 6.506027 6.276809 6.468731 5.486478 6.518112 7.929736 3.951788 6.135322 7.618927 8.732120 3.441075 5.844163 5.937946 8.689637 3.448515 7.359044 8.134246 10.080249 2.185068 6.855773 6.590985 10.046239 2.181178 8.179458 7.675434 10.684149 1.095758 7.966782 8.246174 8.431913 4.342789 5.072553 5.265314 8.357757 4.333639 7.824962 9.078668 10.763630 2.521587 6.955040 6.476426 10.707618 2.516319 9.156213 8.336962 11.756188 0.000000 6.168592 6.382284 6.284529 5.488928 7.810200 6.094860 6.176692 3.948010 8.669466 7.095659 6.111072 3.443995 8.583014 5.318198 7.191579 3.445745 10.059573 7.391666 7.067143 2.182647 9.989193 5.715659 8.016775 2.182511 10.665136 6.772896 7.972746 1.095916 8.360051 7.846305 5.583524 4.342062 8.232651 4.733620 7.538746 4.343951 10.769229 8.317782 7.310283 2.518523 10.651128 5.481177 8.883988 2.517769 11.760479 7.321241 8.813721 0.000000 0.1923235 0.1891200 0.1215553 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= 324 324 324 324 324 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 118016 LenC2= 20567 LenP2D= 63024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 6.89D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 325 325 325 325 325 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1920.86848220246 -1920.97196578850 -0.103483586042 -1921.19775899142 -0.225793202918 -1920.17054656896 1.027212422458 -1921.17564140954 -1.005094840581 -1921.30392199372 -0.128280584175 -1921.30416788344 -0.000245889727 -1921.30422483317 -0.000056949721 -1921.30423281678 -0.000007983619 -1921.30410854716 0.000124269623 -1921.30412895889 -0.000020411731 -1921.30412379659 0.000005162299 -1921.30412974652 -0.000005949930 -1921.30412992014 -0.000000173613 -1921.30412992163 -0.000000001497 -1921.30412992178 -0.000000000146 -1921.30412992191 -0.000000000136 -1921.30412992181 0.000000000104 -1921.30412992 18 1.914814749480e+03 -1.049782357278e+04 3.668762696088e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 939524096 MDV= 939292603 LenX= 939292603 LenY= 939179266 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. -4.71741330e-02 -3.00671962e-02 -1.88488374e-04 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 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006019627 -0.004723163 0.043313961 -0.001749764 0.007728563 -0.043181809 -0.005817087 0.005147642 -0.015269614 0.002126370 -0.007387237 0.015238953 0.000511398 -0.000755127 -0.001514450 -0.001293828 0.001308135 0.004347386 -0.000599895 0.000865937 0.001762830 0.000250796 -0.002003916 -0.004276579 0.002370116 0.005797334 0.003136618 -0.008356696 0.000131628 -0.003529359 0.006256688 -0.000194063 -0.003094700 -0.003241826 -0.007612275 0.003411339 0.000289191 -0.006706592 -0.008796394 0.006995749 -0.001125462 0.006003395 -0.005867302 0.002979991 0.008596563 0.001785630 0.006791681 -0.005877920 -0.003339750 0.005973642 0.006144880 -0.003758855 0.004030126 -0.007050738 0.004087430 -0.005411513 -0.006115254 0.002100692 -0.005028699 0.007021844 -0.004363960 -0.004299659 -0.006669106 0.006909696 0.003164500 0.004751327 -0.005765914 -0.002225614 0.006658986 0.005691917 0.004977444 -0.004701682 -0.011165213 0.000855698 -0.000282995 0.004005484 0.009688183 -0.002898999 -0.003696182 -0.010616499 0.000121299 0.010522659 -0.000270110 0.002888951 0.001695309 -0.000247128 0.000822070 -0.000938778 -0.000185128 0.001025745 0.000533475 0.001628720 -0.000822562 -0.000403420 -0.000859034 -0.000930924 0.000921514 0.000979509 0.000430894 -0.002597729 -0.001276477 0.001088807 0.001472108 0.000438532 -0.000493284 -0.002088462 -0.001899610 -0.001239495 -0.001866683 0.002898070 0.003006352 -0.002226912 0.002346329 -0.003442332 0.001873378 -0.002886552 -0.003033184 0.001207945 -0.002998467 0.003445335 -0.002221438 -0.002350761 -0.002893707 0.003754898 0.001555660 0.002296329 -0.003066118 -0.001056656 0.002878537 0.002969419 0.002796068 -0.002286376 -0.005120005 0.000360797 -0.000182100 0.001830668 0.004807029 -0.001128211 -0.001769808 -0.004813463 0.000167278 0.005133466 -0.000318012 0.001152094 0.043313961 0.006780380 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1921.32694828019 -1921.32696872623 -0.000020446048 -1921.32697084125 -0.000002115014 -1921.32700727050 -0.000036429250 -1921.32702000452 -0.000012734026 -1921.32700433012 0.000015674406 -1921.32702302100 -0.000018690883 -1921.32702361316 -0.000000592162 -1921.32702361561 -0.000000002444 -1921.32702361576 -0.000000000154 -1921.32702361575 0.000000000013 -1921.32702361575 0.000000000000 -1921.32702362 12 1.913238463655e+03 -1.036522118756e+04 3.603510578112e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 939524096 MDV= 939292603 LenX= 939292603 LenY= 939179266 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. (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 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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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22400 0.97483 1.01051 1.08560 0.92466 1.80215 1.80162 1.78323 0.22761 0.22756 0.23005 0.91212 0.90650 0.66128 0.96458 0.94928 0.62226 0.74385 1.22400 0.97483 1.01050 1.08576 0.92427 1.80216 1.80158 1.78326 0.22757 0.22760 0.23004 0.91281 0.90547 0.66180 0.95967 0.95262 0.62243 1.17472 0.81347 0.71754 0.87158 0.90188 0.88620 0.64156 0.11500 0.10146 0.19497 1.17472 0.81347 0.71745 0.87111 0.90643 0.88129 0.64188 0.10062 0.11870 0.19537 1.17437 0.81384 0.74740 0.41837 0.86225 0.86264 0.86299 -0.16418 -0.00112 -0.02909 1.17437 0.81380 0.74778 0.41648 0.87223 0.84866 0.86466 -0.03776 -0.13909 -0.03925 1.17437 0.81384 0.74745 0.41845 0.86147 0.86306 0.86333 -0.01251 -0.15485 -0.03019 1.17438 0.81380 0.74774 0.41765 0.86046 0.85782 0.86694 -0.18954 0.02218 -0.04885 1.17439 0.81397 0.75443 0.54408 0.92832 0.83444 0.84735 0.03063 0.18006 0.22097 1.17440 0.81393 0.75575 0.55576 0.87816 0.88492 0.84444 0.21479 0.04715 0.19743 1.17439 0.81397 0.75443 0.54458 0.84828 0.91438 0.84750 0.20958 0.00144 0.22106 1.17440 0.81393 0.75573 0.55513 0.92901 0.83097 0.84773 0.05235 0.21061 0.19554 1.17438 0.81392 0.75456 0.56792 0.92131 0.84532 0.84724 0.02127 0.21079 0.22229 1.17440 0.81391 0.75597 0.54868 0.84530 0.90205 0.86102 0.13470 0.09399 0.24576 1.17438 0.81392 0.75446 0.56808 0.82899 0.93700 0.84814 0.17331 0.05974 0.22261 1.17440 0.81392 0.75579 0.54965 0.91740 0.82583 0.86521 0.02196 0.20812 0.24649 1.17440 0.81412 0.75329 0.53951 0.91718 0.84766 0.84525 0.02184 0.18200 0.15452 1.17440 0.81412 0.75355 0.53509 0.85895 0.89488 0.85592 0.08476 0.09654 0.17735 1.17440 0.81412 0.75334 0.53940 0.84112 0.92344 0.84559 0.12318 0.07992 0.15453 1.17440 0.81412 0.75355 0.53552 0.91358 0.83676 0.85948 0.00390 0.17955 0.17506 1.17440 0.81410 0.75290 0.54128 0.91751 0.84353 0.84885 0.05852 0.14616 0.16939 1.17440 0.81411 0.75361 0.53204 0.87121 0.88898 0.84908 0.19030 0.04163 0.12481 1.17440 0.81410 0.75293 0.54117 0.84949 0.91102 0.84920 0.20278 0.00251 0.16861 1.17440 0.81411 0.75363 0.53181 0.92057 0.83612 0.85235 0.06214 0.17421 0.11984 1.17443 0.81413 0.75590 0.54717 0.93714 0.83161 0.83054 0.13914 0.10968 0.10244 1.17443 0.81414 0.75571 0.54566 0.85557 0.90671 0.83737 0.10547 0.15237 0.09731 1.17443 0.81413 0.75590 0.54722 0.83376 0.93465 0.83086 0.11645 0.13284 0.10197 1.17443 0.81414 0.75569 0.54565 0.93659 0.82228 0.84079 0.13571 0.12708 0.09230 0.51421 0.21619 0.51519 0.21434 0.51423 0.21666 0.51519 0.21415 0.51486 0.19737 0.51312 0.20764 0.51480 0.19746 0.51297 0.20879 0.51585 0.25565 0.51584 0.25652 0.51584 0.25571 0.51584 0.25636 0.51589 0.25339 0.51590 0.25730 0.51588 0.25339 0.51587 0.25750 0.51568 0.25400 0.51582 0.25528 0.51568 0.25397 0.51581 0.25531 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 Cl Cl C C C C C 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 -0.051695 -0.050212 -0.418377 -0.421045 0.452528 0.478103 0.455573 0.477442 -0.328638 -0.366723 -0.329607 -0.365421 -0.378999 -0.375794 -0.380639 -0.378759 -0.249769 -0.245550 -0.249038 -0.245919 -0.266642 -0.240177 -0.266199 -0.239189 -0.242193 -0.244736 -0.242205 -0.244661 0.269602 0.270474 0.269109 0.270658 0.287767 0.279246 0.287744 0.278246 0.228502 0.227633 0.228443 0.227801 0.230720 0.226799 0.230730 0.226626 0.230321 0.228896 0.230350 0.228873 0.00000 7.44854104e-03 -6.64925995e-03 -3.65937395e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0189 -0.0169 -0.0093 0.0270 -156.3117 -158.9029 -178.7579 2.6857 1.3752 -2.1166 8.3458 5.7546 -14.1004 2.6857 1.3752 -2.1166 -6.1213 -21.8457 -0.5012 1.4708 19.4212 12.0237 1.1944 -0.0631 -12.7012 -5.5409 -5148.8253 -5201.4548 -1574.3027 -82.2447 74.4276 151.1080 -56.1632 16.1718 -34.6810 -1864.6127 -1203.5182 -1176.1955 -8.5189 -39.9070 -31.2394 0 -1921.3270236 3.637E-9 3.228E-5 6.2048912,4.2784238,-10.4833149,1.9967328,1.0223981,-1.5736186 C01 [X(C26H20Cl2)] 0.0074485 -0.0066493 -0.0036594 @ 0.000016810 0.000070910 -0.000078972 0.000054165 0.000000453 0.000187519 -0.000030536 0.000009289 -0.000112347 -0.000014842 -0.000014377 0.000075169 -0.000037758 -0.000021843 0.000050664 0.000027192 0.000058591 0.000032751 -0.000032577 -0.000036573 -0.000043513 0.000094355 0.000003172 -0.000043399 0.000033063 0.000006294 -0.000032862 -0.000009424 -0.000018381 -0.000000206 0.000010592 0.000036908 0.000016226 0.000006930 -0.000003065 -0.000004263 0.000028237 0.000019345 -0.000061699 -0.000004750 -0.000045549 0.000004014 0.000001513 0.000002653 0.000038016 -0.000062827 0.000007293 -0.000006088 -0.000020630 -0.000026569 -0.000041837 0.000019403 -0.000026217 0.000049992 -0.000029974 -0.000009117 0.000034670 -0.000029394 0.000029708 -0.000048647 0.000016848 0.000040530 0.000048142 -0.000036169 0.000008194 -0.000035001 0.000049732 -0.000004710 -0.000055380 0.000003445 -0.000027238 0.000039418 0.000028648 -0.000002735 -0.000003395 -0.000000532 -0.000024517 0.000009916 0.000019048 0.000028091 0.000000041 -0.000023530 0.000011982 0.000003909 0.000007459 -0.000019649 -0.000011060 -0.000009416 -0.000014756 0.000009754 -0.000009768 0.000017600 0.000007495 -0.000004749 0.000006159 -0.000006291 0.000019366 -0.000004035 0.000009053 -0.000026338 -0.000016794 0.000013681 0.000005204 -0.000008443 -0.000025594 -0.000031911 -0.000015266 -0.000022099 -0.000008955 0.000000324 -0.000011228 0.000000104 -0.000004007 -0.000004473 0.000003955 -0.000006458 0.000007981 -0.000002692 0.000003846 0.000007613 0.000013962 -0.000006445 -0.000003395 -0.000007629 -0.000015953 0.000007499 0.000001031 0.000011268 -0.000003775 -0.000017421 0.000006509 0.000001017 0.000007872 0.000001018 0.000003290 -0.000012716 -0.000006262 -0.000002946 0.000007032 0.000005200 -0.000011182 -0.000011427 -0.000006376 0.000011820 383.1841999999997 AuxInfo=1/0/N:25,26,27,28,17,21,18,22,19,23,20,24,9,13,10,14,11,15,12,16,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14,15,16,17,18,19,20)(21,22,23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:48ClClCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s6;s7;s8;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s21;s18s22;s19s23;s20s24;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000237174 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C26H20Cl2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 383.1841999999997 0 1 AuxInfo=1/0/N:25,26,27,28,17,21,18,22,19,23,20,24,9,13,10,14,11,15,12,16,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14,15,16,17,18,19,20)(21,22,23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:48ClClCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s6;s7;s8;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s21;s18s22;s19s23;s20s24;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6245.inp" -scrdir="/scratch/" chk=000237174-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000237174 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 35 35 12 12 12 12 12 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 34.9688527 34.9688527 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 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000394 0.000091 0.048502 0.017145 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.771001e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2927.1450891740 336 776 336 105 105 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383.1841999999997 AuxInfo=1/0/N:25,26,27,28,17,21,18,22,19,23,20,24,9,13,10,14,11,15,12,16,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14,15,16,17,18,19,20)(21,22,23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:48ClClCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s6;s7;s8;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s21;s18s22;s19s23;s20s24;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.621693 0.000000 2.003203 2.814151 0.000000 2.820145 2.002318 1.591677 0.000000 2.808966 3.344972 1.537882 2.691702 0.000000 2.834510 3.238024 1.541380 2.616669 2.535262 0.000000 3.353155 2.811353 2.692967 1.538074 3.254723 4.035539 0.000000 3.247510 2.837120 2.620077 1.542061 4.037344 3.037110 2.531518 0.000000 3.152479 4.652165 2.526295 3.969008 1.423508 3.009331 4.568711 5.142414 0.000000 4.130956 3.323966 2.548332 3.512170 2.909926 1.421372 4.889824 4.094177 3.222520 0.000000 4.662066 3.155403 3.969115 2.525590 4.567227 5.138223 1.423491 3.003610 5.931625 5.892961 0.000000 3.312508 4.138644 3.501058 2.545684 4.877865 4.079104 2.907671 1.421550 5.880244 5.311997 3.231513 0.000000 3.968000 3.232398 2.619311 3.127406 1.417749 3.689445 3.220598 4.651720 2.437425 3.778844 4.305692 5.530888 0.000000 3.051880 4.276963 2.600779 3.410085 3.795034 1.417810 4.834330 3.194623 4.063200 2.438984 5.850395 3.954082 5.034408 0.000000 3.237000 3.972361 3.130849 2.619716 3.226494 4.653197 1.417496 3.683541 4.313018 5.542848 2.437386 3.764301 3.118142 5.478847 0.000000 4.302255 3.050620 3.429791 2.603876 4.851481 3.220246 3.786252 1.417493 5.874524 3.994839 4.040415 2.439313 5.488263 3.116097 5.028731 0.000000 4.427980 5.587967 3.841644 5.154646 2.466904 4.325803 5.542208 6.445367 1.407759 4.250177 6.848945 7.187938 2.822610 5.411262 5.094408 7.186077 0.000000 5.216112 4.393269 3.858414 4.735974 4.282397 2.463107 6.189918 5.014407 4.366827 1.411441 7.107848 6.211876 5.144936 2.819035 6.912559 4.566014 5.278872 0.000000 5.598187 4.432138 5.155676 3.841096 5.542601 6.442243 2.466831 4.318424 6.851072 7.201379 1.407659 4.255976 5.088231 7.163468 2.822811 5.385356 7.618600 8.459024 0.000000 4.385661 5.225108 4.729477 3.856606 6.181823 5.005263 4.276795 2.463002 7.099987 6.217270 4.368263 1.411213 6.903040 4.529544 5.127235 2.819606 8.450073 6.895568 5.275511 0.000000 5.044362 4.473785 3.903571 4.540082 2.460076 4.822565 4.499184 6.063749 2.810144 4.681911 5.504423 6.909375 1.413944 6.174207 4.135994 6.875563 2.437636 5.934371 6.086437 8.289915 0.000000 4.408015 5.157249 3.892638 4.664105 4.924124 2.459790 6.149106 4.317162 5.013420 2.816583 7.077451 5.104519 6.125387 1.411692 6.862127 3.829657 6.245230 2.438558 8.431266 5.429458 7.167988 0.000000 4.479428 5.049806 4.543570 3.903761 4.505531 6.065178 2.459764 4.814897 5.512930 6.922273 2.809965 4.668998 4.136237 6.865000 1.414034 6.161812 6.094176 8.300389 2.437709 5.914688 4.888856 8.253766 0.000000 5.179934 4.410582 4.681005 3.894785 6.164642 4.340918 4.913561 2.459309 7.101035 5.143851 4.989660 2.816498 6.870125 3.829976 6.114732 1.411950 8.453885 5.467408 6.215087 2.438783 8.263295 4.264434 7.149122 0.000000 5.242440 5.521672 4.391213 5.394678 2.856305 5.091888 5.521524 6.844369 2.446777 4.891418 6.674825 7.642539 2.454804 6.343271 5.027591 7.627391 1.415651 6.004120 7.291894 8.986434 1.410936 7.231210 5.826813 8.977051 0.000000 5.336160 5.212929 4.393058 5.219240 5.129953 2.852609 6.737582 5.116260 5.149360 2.450236 7.638696 6.132757 6.180426 2.451475 7.490328 4.503273 6.197657 1.413413 9.018889 6.561874 7.075074 1.412863 8.897430 5.081949 7.094073 0.000000 5.530234 5.247537 5.397065 4.390985 5.525012 6.843624 2.856034 5.083728 6.680441 7.656050 2.446509 4.887463 5.024342 7.610681 2.454997 6.322459 7.295995 8.996523 1.415553 5.991089 5.822469 8.960750 1.411072 7.204127 6.923003 9.589506 0.000000 5.221468 5.342937 5.224652 4.393099 6.741597 5.123422 5.120705 2.852110 7.647292 6.154689 5.135985 2.449913 7.489606 4.484572 6.164748 2.451811 9.026511 6.580250 6.177385 1.413460 8.897085 5.061118 7.053136 1.412913 9.593087 6.103066 7.070403 0.000000 2.858434 5.156651 2.687546 4.261112 2.177266 2.797573 5.040342 5.169852 1.094743 3.194095 6.432775 5.809119 3.429120 3.520787 4.843023 5.818818 2.169406 4.135397 7.421264 6.897715 3.904876 4.384814 6.097729 6.913429 3.436667 4.655182 7.285274 7.398948 0.000000 4.526625 3.054236 2.730332 3.607897 2.580555 2.180284 4.782925 4.513935 2.994116 1.093392 5.756490 5.781016 3.095108 3.432449 5.361390 4.558917 3.773016 2.170191 6.985222 6.825265 3.847090 3.909947 6.668669 5.830822 4.149708 3.436823 7.389719 6.855018 3.316783 0.000000 5.166976 2.860480 4.260255 2.686838 5.037102 5.163851 2.177574 2.793651 6.430697 5.821869 1.094725 3.212816 4.835068 5.789862 3.429206 3.492322 7.417003 6.904829 2.168947 4.147007 6.088336 6.884296 3.904683 4.358272 7.277934 7.386876 3.436189 4.646343 6.879627 5.746205 0.000000 3.022306 4.534586 3.584146 2.725026 4.757861 4.486093 2.583748 2.180172 5.727064 5.767375 3.021507 1.093296 5.339638 4.509537 3.077806 3.432407 6.955231 6.806675 3.800002 2.170152 6.644926 5.782998 3.838012 3.909768 7.362242 6.821873 4.160381 3.436639 5.714844 6.129493 3.353970 0.000000 4.333453 2.599027 2.869229 2.780206 2.185494 4.009657 2.633788 4.297528 3.436384 4.144526 3.464441 5.200560 1.090546 5.324032 2.805524 5.131507 3.912790 5.504451 4.228987 6.569103 2.160884 6.440260 3.712363 6.513593 3.430975 6.524438 4.340695 7.139244 4.344884 3.474792 3.947681 5.043106 0.000000 2.583700 4.720435 2.817200 3.435098 4.147151 2.175768 4.686509 2.961082 4.450490 3.431883 5.685998 3.330251 5.409527 1.092681 5.245004 3.120981 5.841065 3.911658 6.922142 3.792903 6.602923 2.170852 6.564737 3.620879 6.795546 3.437542 7.310307 3.932672 3.851876 4.339955 5.697471 3.823124 5.654002 0.000000 2.597001 4.337309 2.784235 2.869191 2.644065 4.300809 2.184820 4.003718 3.476066 5.210736 3.436008 4.121902 2.811239 5.128544 1.090513 5.325331 4.240480 6.578093 3.912958 5.480675 3.718709 6.512059 2.161510 6.435782 4.350267 7.143185 3.431509 6.509300 3.958186 5.059250 4.344561 3.440002 2.903385 4.906830 0.000000 4.753573 2.574056 3.464276 2.820947 4.713720 3.004210 4.137084 2.174869 5.722754 3.392597 4.420282 3.431734 5.262133 3.140685 5.407343 1.092647 6.957349 3.852919 5.808128 3.912208 6.583811 3.642168 6.592387 2.172019 7.337800 3.973967 6.771982 3.438427 5.740181 3.890262 3.810483 4.339156 4.914566 3.504488 5.663137 0.000000 5.029921 6.598983 4.695869 6.108274 3.453844 4.990761 6.545798 7.311437 2.169675 4.875739 7.883853 8.000653 3.918088 5.915258 6.041183 8.010738 1.095532 5.712999 8.646842 9.206170 3.434335 6.614300 7.011832 9.221461 2.183054 6.533680 8.267270 9.769992 2.491609 4.506635 8.456954 7.762405 5.008315 6.337492 5.112346 7.787416 0.000000 6.196466 4.888733 4.719161 5.553486 4.906226 3.449995 6.950157 5.932149 4.927075 2.171170 7.811774 7.193627 5.574892 3.914621 7.671481 5.426042 5.613267 1.095634 9.141207 7.894240 6.183856 3.435316 9.027238 6.332252 6.211599 2.181063 9.695605 7.523295 4.813086 2.489582 7.573688 7.788168 5.934783 5.007257 7.351089 4.587541 5.993731 0.000000 6.609972 5.033859 6.108792 4.695170 6.545209 7.307240 3.453839 4.983491 7.884907 8.014281 2.169693 4.886906 6.034153 7.984999 3.918291 5.884187 8.645524 9.214868 1.095531 5.714619 7.002795 9.194909 3.434400 6.578518 8.261662 9.759994 2.182942 6.512557 8.460355 7.794045 2.491120 4.542311 5.100610 7.748091 5.008482 6.296091 9.688634 9.862390 0.000000 4.870668 6.207195 5.541066 4.716508 6.935483 5.915936 4.902249 3.450032 7.794753 7.191203 4.936340 2.171111 7.656953 5.383361 5.554412 3.915183 9.122753 7.885888 5.618854 1.095623 9.010726 6.286700 6.162718 3.435482 9.677463 7.496445 6.202682 2.181083 7.555991 7.799434 4.835147 2.489918 7.339136 4.522877 5.903868 5.007795 9.842922 8.908242 6.008048 0.000000 5.976900 4.851254 4.785536 5.165537 3.444843 5.743864 4.917451 6.703544 3.905648 5.533284 5.705003 7.550707 2.169969 7.122572 4.554553 7.507594 3.434697 6.760149 6.111115 8.942914 1.095571 8.110811 5.059186 8.906718 2.178167 7.962949 5.823488 9.555329 5.000386 4.613574 6.286638 7.262666 2.471350 7.553673 4.330668 7.182796 4.346701 6.919019 6.931979 9.657816 0.000000 4.952993 6.076037 4.769276 5.444805 5.882376 3.445933 6.886078 4.858361 5.922982 3.912111 7.763500 5.424233 7.125951 2.170508 7.590852 4.293559 7.165974 3.435072 9.096428 5.488375 8.188505 1.095587 8.951273 4.386761 8.217556 2.180072 9.637187 5.009114 5.190935 5.005487 7.541580 6.139459 7.426569 2.489741 7.245757 4.271110 7.464370 4.346912 9.830324 6.242585 9.147587 0.000000 4.854634 5.982947 5.169897 4.785971 4.926378 6.706727 3.444582 5.736006 5.716718 7.563466 3.905472 5.515721 4.558066 7.501551 2.170085 7.112721 6.123180 8.954181 3.434725 6.735390 5.063421 8.901820 1.095577 8.093291 5.832602 9.558593 2.178265 7.938987 6.298645 7.284094 5.000197 4.595577 4.327244 7.169869 2.472356 7.547956 6.945524 9.674121 4.346699 6.889649 5.210186 9.587983 0.000000 6.105687 4.953727 5.468134 4.772420 6.909070 4.893261 5.870492 3.445528 7.797661 5.476315 5.892833 3.912036 7.604574 4.309462 7.116281 2.170726 9.130215 5.543674 7.127752 3.435243 8.967664 4.405635 8.168369 1.095599 9.662838 5.049732 8.185106 2.180088 7.582982 6.197619 5.154844 5.005314 7.250671 4.265824 7.426290 2.491432 9.869735 6.305961 7.416932 4.346984 9.598437 4.426956 9.130131 0.000000 6.271299 6.497605 5.486717 6.466208 3.952064 6.143949 6.514150 7.930261 3.441251 5.848142 7.612613 8.718315 3.448420 7.381876 5.940707 8.706156 2.185054 6.869962 8.129274 10.069684 2.181200 8.209800 6.594889 10.062622 1.095763 7.993317 7.674737 10.687565 4.343223 5.060944 8.238083 8.404113 4.333086 7.850987 5.274419 8.385082 2.521563 6.964731 9.071989 10.744661 2.516443 9.193184 6.485455 10.733771 0.000000 6.374853 6.160375 5.488907 6.278757 6.186665 3.948512 7.805655 6.086451 6.125547 3.444298 8.659798 7.072579 7.208938 3.445498 8.583482 5.334081 7.089932 2.182609 10.050741 7.371331 8.041646 2.182593 9.989178 5.734290 7.999761 1.095920 10.660736 6.770777 5.592985 4.342132 8.346554 7.812267 7.555518 4.342945 8.236648 4.770768 7.334449 2.518505 10.757624 8.288524 8.911582 2.517965 10.654313 5.520727 8.844573 0.000000 6.506027 6.276809 6.468731 5.486478 6.518112 7.929736 3.951789 6.135322 7.618927 8.732120 3.441075 5.844164 5.937946 8.689638 3.448515 7.359044 8.134247 10.080249 2.185067 6.855773 6.590985 10.046240 2.181179 8.179458 7.675435 10.684150 1.095759 7.966782 8.246174 8.431913 4.342789 5.072553 5.265314 8.357757 4.333639 7.824962 9.078668 10.763630 2.521588 6.955040 6.476426 10.707619 2.516319 9.156213 8.336961 11.756189 0.000000 6.168592 6.382284 6.284530 5.488928 7.810201 6.094861 6.176693 3.948010 8.669467 7.095659 6.111072 3.443995 8.583014 5.318198 7.191580 3.445746 10.059574 7.391667 7.067144 2.182648 9.989194 5.715659 8.016776 2.182512 10.665137 6.772897 7.972747 1.095916 8.360052 7.846306 5.583525 4.342063 8.232651 4.733620 7.538747 4.343951 10.769230 8.317782 7.310284 2.518524 10.651129 5.481177 8.883988 2.517769 11.760479 7.321241 8.813722 0.000000 C26H20Cl2 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 0 383.1841999999997 AuxInfo=1/0/N:25,26,27,28,17,21,18,22,19,23,20,24,9,13,10,14,11,15,12,16,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14,15,16,17,18,19,20)(21,22,23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:48ClClCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s6;s7;s8;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s21;s18s22;s19s23;s20s24;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1923235 0.1891200 0.1215553 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= 118016 LenC2= 20567 LenP2D= 63024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 6.89D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 325 325 325 325 325 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1920.92287508111 -1920.84729738918 0.075577691935 -1921.13089767905 -0.283600289871 -1920.50635153144 0.624546147603 -1921.28319932557 -0.776847794127 -1921.32492770525 -0.041728379678 -1921.32628180792 -0.001354102666 -1921.32663906975 -0.000357261831 -1921.32664433672 -0.000005266977 -1921.32700319375 -0.000358857032 -1921.32702098582 -0.000017792062 -1921.32701371973 0.000007266091 -1921.32702264420 -0.000008924470 -1921.32702289070 -0.000000246505 -1921.32702289631 -0.000000005607 -1921.32702289712 -0.000000000813 -1921.32702289706 0.000000000064 -1921.32702289711 -0.000000000055 -1921.32702290 18 1.913238412022e+03 -1.036522140192e+04 3.603510877822e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361918 IEndB= 361918 NGot= 939524096 MDV= 939292051 LenX= 939292051 LenY= 939178714 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523276 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= 790000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.43D-14 1.00D-09 XBig12= 6.72D+02 8.18D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.43D-14 1.00D-09 XBig12= 1.14D+02 1.68D+00. 144 vectors produced by pass 2 Test12= 2.43D-14 1.00D-09 XBig12= 6.68D-01 1.74D-01. 144 vectors produced by pass 3 Test12= 2.43D-14 1.00D-09 XBig12= 3.03D-04 1.03D-03. 112 vectors produced by pass 4 Test12= 2.43D-14 1.00D-09 XBig12= 8.72D-08 2.06D-05. 16 vectors produced by pass 5 Test12= 2.43D-14 1.00D-09 XBig12= 1.18D-11 2.34D-07. 3 vectors produced by pass 6 Test12= 2.43D-14 1.00D-09 XBig12= 3.81D-15 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 707 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.385 1.129 303.449 -0.392 17.503 225.308 635.356 2.456 536.571 -1.197 62.105 542.350 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13261.900S 2018-01-10T11:27:17.000+01:00 -100.68173 -100.68144 -10.00235 -10.00224 -9.92790 -9.92783 -9.92472 -9.92452 -9.91146 -9.91140 -9.90907 -9.90902 -9.90900 -9.90884 -9.90855 -9.90844 -9.90837 -9.90833 -9.90787 -9.90780 -9.90701 -9.90697 -9.90652 -9.90637 -9.90606 -9.90582 -9.90522 -9.90503 -9.16068 -9.16039 -6.98586 -6.98556 -6.97321 -6.97305 -6.97294 -6.97277 -0.82120 -0.78908 -0.77831 -0.77460 -0.75989 -0.74261 -0.70104 -0.69407 -0.68421 -0.67864 -0.67610 -0.67377 -0.67313 -0.67176 -0.63429 -0.59233 -0.55741 -0.55429 -0.54519 -0.54384 -0.54182 -0.53994 -0.52440 -0.50232 -0.47887 -0.46403 -0.46356 -0.44688 -0.42788 -0.42257 -0.42045 -0.41047 -0.40461 -0.40254 -0.39654 -0.39449 -0.39233 -0.37924 -0.37806 -0.37383 -0.37368 -0.37065 -0.37043 -0.36356 -0.34143 -0.33419 -0.33090 -0.31975 -0.31756 -0.31703 -0.31366 -0.31092 -0.30561 -0.30060 -0.30057 -0.29711 -0.29674 -0.26575 -0.25859 -0.25600 -0.25334 -0.23545 -0.23268 -0.23054 -0.22804 -0.22186 -0.21861 -0.21537 -0.21463 -0.09621 -0.07200 -0.04902 -0.04863 -0.04697 -0.03515 -0.03359 -0.02855 -0.02316 0.00038 0.08318 0.08539 0.08653 0.09000 0.09883 0.09888 0.10518 0.10558 0.12678 0.12717 0.12917 0.13241 0.13272 0.13419 0.13763 0.13988 0.14524 0.14927 0.15247 0.15388 0.15458 0.16258 0.16325 0.16934 0.17191 0.17536 0.18639 0.18716 0.20482 0.21046 0.21524 0.21755 0.23080 0.23473 0.23755 0.24337 0.25071 0.25306 0.25725 0.26173 0.26352 0.26766 0.27102 0.27811 0.28177 0.28236 0.28974 0.29020 0.30366 0.30436 0.31741 0.32116 0.32816 0.33037 0.33592 0.33709 0.33987 0.34193 0.34891 0.35415 0.35649 0.36072 0.36395 0.36622 0.36743 0.37501 0.37739 0.38054 0.38099 0.38403 0.38820 0.39210 0.39793 0.40204 0.40423 0.40635 0.40944 0.41624 0.41692 0.41969 0.42717 0.42786 0.42959 0.43520 0.43569 0.44297 0.44540 0.45587 0.46282 0.47347 0.47645 0.48823 0.49397 0.49636 0.50144 0.50643 0.51080 0.53229 0.53506 0.54668 0.54856 0.56048 0.57888 0.58771 0.59349 0.59898 0.60036 0.61504 0.61581 0.61970 0.62378 0.62795 0.63063 0.63883 0.64834 0.65092 0.65855 0.65926 0.67297 0.67637 0.68084 0.70067 0.70295 0.70640 0.71509 0.72724 0.72990 0.73119 0.74707 0.77025 0.78368 0.78547 0.80903 0.84149 0.84454 0.85135 0.89180 0.89869 0.90420 0.90795 0.91018 0.91339 0.91849 0.93482 0.93781 0.95315 0.96394 0.96923 0.98978 0.99268 1.00538 1.00622 1.01863 1.02354 1.03183 1.03718 1.06059 1.07614 1.08059 1.08241 1.11544 1.13301 1.13443 1.15902 1.17056 1.17473 1.18838 1.20257 1.21533 1.22806 1.22934 1.28480 1.28588 1.30361 1.31593 1.33351 1.33833 1.40218 1.41697 1.43712 1.43983 1.51546 1.51997 1.55061 1.55238 5.95668 5.97919 5.99966 6.00388 6.01745 6.02181 8.78079 8.86332 22.27392 22.36169 22.39084 22.41308 22.53523 22.55438 22.55739 22.56095 22.56562 22.56836 22.58812 22.59147 22.63113 22.64893 22.66525 22.67759 22.68655 22.68744 22.69123 22.70328 22.70855 22.72633 22.78036 22.78309 22.78352 22.79164 217.67158 217.75335 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 Cl Cl C C C C C 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 -0.051612 -0.050235 -0.418551 -0.420912 0.452688 0.477897 0.455901 0.477493 -0.328657 -0.366571 -0.329729 -0.365497 -0.379027 -0.375667 -0.381025 -0.378719 -0.249721 -0.245531 -0.248973 -0.245920 -0.266797 -0.240224 -0.266242 -0.239135 -0.242217 -0.244704 -0.242183 -0.244683 0.269663 0.270525 0.269087 0.270723 0.287590 0.279191 0.287798 0.278232 0.228489 0.227639 0.228424 0.227797 0.230770 0.226800 0.230772 0.226611 0.230341 0.228881 0.230353 0.228865 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 27 28 Cl Cl C C C C C C C C C C C C C C C C C C C C C C C C C C -0.051612 -0.050235 -0.418551 -0.420912 0.452688 0.477897 0.455901 0.477493 -0.058994 -0.096046 -0.060642 -0.094774 -0.091437 -0.096477 -0.093227 -0.100487 -0.021232 -0.017892 -0.020549 -0.018123 -0.036027 -0.013424 -0.035470 -0.012524 -0.011876 -0.015823 -0.011829 -0.015818 0.00000 -3.20039729e-03 9.73318303e-03 -3.57467253e-03 3.46384962e+02 1.12925477e+00 3.03448919e+02 -3.91861269e-01 1.75031337e+01 2.25308424e+02 -4.7653 -0.0021 -0.0019 0.0005 4.0632 11.3897 29.3742 53.5993 55.7357 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.3695 53.5975 55.7290 62.9276 68.2113 77.9347 81.9435 83.2066 103.3636 135.9288 150.7017 182.1344 196.0101 208.4073 210.3497 242.5451 251.5017 263.4868 271.6876 276.1036 288.4202 299.1610 308.1721 316.1676 402.5797 407.0712 408.7138 413.3445 472.6461 484.8880 488.5635 518.8324 581.8581 610.3314 615.3097 615.5152 617.3126 622.7856 634.9156 655.4010 659.0407 701.3163 703.1167 703.5269 709.0843 727.1760 749.7447 766.6454 775.1924 801.8881 826.2293 840.8090 851.6724 853.2730 854.2216 857.9990 923.0968 927.3971 936.7629 937.3883 952.3735 980.1673 981.2276 981.8531 983.0263 988.4929 990.4818 990.7026 991.6675 993.7202 997.2223 997.6182 998.1359 1001.1786 1030.6875 1032.4277 1035.3149 1039.3625 1090.6018 1091.3930 1094.3479 1096.1405 1163.5122 1173.0414 1173.4737 1174.3998 1175.5911 1176.1679 1198.2456 1200.1557 1201.4581 1204.2105 1207.1825 1214.1647 1321.0943 1322.4360 1330.2002 1331.9557 1374.1419 1374.7090 1378.8935 1379.8259 1429.5821 1430.2904 1434.7136 1434.8560 1475.8059 1477.7708 1482.9121 1483.1466 1583.7850 1585.1328 1586.8225 1588.0184 1604.7384 1605.0241 1607.2387 1608.0010 3125.7664 3125.9353 3127.2559 3127.4907 3138.2351 3138.3043 3138.5025 3138.6109 3151.6523 3152.0321 3154.3241 3154.7350 3164.7510 3165.0777 3168.2875 3169.0118 3176.9100 3177.6897 3193.5320 3194.6676 5.7262 4.8331 5.2132 3.7653 5.2297 4.4351 4.5979 4.8439 3.8081 7.8051 7.7580 10.3989 6.3603 9.5045 11.9711 5.5576 4.9901 4.6893 5.2432 4.7722 12.5242 9.1968 5.2521 4.7333 2.8355 2.8678 2.8765 2.8889 4.1175 3.9744 4.2202 3.6358 6.8444 5.9896 6.2788 6.2138 6.3773 5.6210 5.8502 6.0821 6.3918 1.7511 1.8343 2.0497 1.5862 2.1395 2.2393 1.8762 2.2339 2.9239 3.7329 4.6676 1.2492 1.2940 1.2420 1.2701 2.0268 1.4557 1.4605 1.4627 2.5702 1.3896 1.4620 1.3961 1.3774 3.4560 6.0832 5.9958 5.9210 2.5046 1.3153 1.3261 1.3549 2.1570 2.3948 2.2554 2.1090 2.1789 1.6283 1.6274 1.6353 1.6594 3.4091 1.2218 1.0790 1.7556 1.0634 1.2722 3.6618 1.1301 1.1509 1.1406 1.1406 3.8194 1.3447 1.3377 1.3385 1.3415 7.0475 6.4366 7.7446 8.0736 2.2334 2.2293 2.2691 2.2693 2.1131 2.1318 2.1050 2.1111 5.8058 5.8839 5.9364 5.8868 6.0253 6.0435 5.9316 5.9286 1.0850 1.0850 1.0850 1.0850 1.0896 1.0892 1.0896 1.0892 1.0945 1.0945 1.0951 1.0951 1.0998 1.0997 1.0957 1.0953 1.0970 1.0968 1.0942 1.0936 0.0029 0.0082 0.0095 0.0088 0.0143 0.0159 0.0182 0.0198 0.0240 0.0850 0.1038 0.2032 0.1440 0.2432 0.3121 0.1926 0.1860 0.1918 0.2280 0.2143 0.6138 0.4850 0.2939 0.2788 0.2708 0.2800 0.2831 0.2908 0.5419 0.5506 0.5935 0.5766 1.3653 1.3146 1.4006 1.3870 1.4318 1.2845 1.3895 1.5393 1.6357 0.5075 0.5343 0.5977 0.4699 0.6666 0.7416 0.6497 0.7909 1.1078 1.5014 1.9442 0.5339 0.5551 0.5340 0.5509 1.0176 0.7377 0.7551 0.7573 1.3735 0.7866 0.8294 0.7930 0.7842 1.9896 3.5162 3.4672 3.4307 1.4572 0.7707 0.7776 0.7953 1.2739 1.4989 1.4164 1.3319 1.3868 1.1411 1.1421 1.1539 1.1747 2.7192 0.9906 0.8755 1.4266 0.8659 1.0369 3.0977 0.9591 0.9788 0.9745 0.9794 3.3174 1.3828 1.3784 1.3954 1.4023 7.8405 7.1668 8.6758 9.0566 2.6893 2.6870 2.7519 2.7527 2.7116 2.7429 2.7273 2.7361 8.5803 8.7105 8.8071 8.7467 9.1419 9.1728 9.0279 9.0319 6.2458 6.2467 6.2518 6.2527 6.3225 6.3205 6.3238 6.3216 6.4053 6.4066 6.4196 6.4212 6.4899 6.4910 6.4803 6.4806 6.5230 6.5255 6.5751 6.5762 0.2636 0.6800 0.0201 0.0419 0.0071 0.3441 0.6591 0.9394 0.0571 0.5666 0.1186 5.4310 0.3946 1.4767 2.4133 0.3842 0.5413 0.3992 0.3837 1.0419 0.6864 19.1807 3.3281 0.5383 0.0826 0.8285 0.9154 0.0454 3.1002 1.4438 3.9636 0.8832 23.1656 20.2526 1.0903 1.1938 0.4278 45.4613 13.2391 0.6539 50.9982 25.1589 52.8577 32.6802 147.6094 26.6348 92.9278 2.3131 17.7798 9.7841 2.6645 10.0956 0.1136 0.2197 0.7726 0.1435 0.0592 0.0217 1.0545 0.8346 0.2196 0.1921 0.0657 0.2448 0.3071 0.0091 0.8272 2.6911 0.3672 0.7768 0.1405 0.2164 0.0150 0.0076 7.5456 15.0581 1.1653 1.3258 5.1510 2.4172 6.6010 1.5025 40.7797 1.6135 0.2243 4.1980 0.5725 3.5639 41.2576 1.7979 17.9512 7.7426 0.9165 6.9397 1.3949 4.1696 0.7387 1.1448 0.1301 1.0152 0.5580 0.2987 10.2161 24.4941 11.9195 8.0588 11.8237 6.7536 13.2724 11.9145 0.2681 0.4861 0.2066 2.1960 0.2801 0.0860 0.3662 0.4905 0.0921 0.1685 0.0127 0.0095 21.9964 11.4743 6.6288 6.3371 21.8434 32.4047 22.9898 43.6901 37.5846 15.5258 14.6125 7.1156 9.1544 1.3903 2.1318 3.6164 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.11 0.01 0.01 0.11 -0.01 0.00 0.03 0.00 0.01 0.03 0.00 0.00 0.01 -0.03 -0.02 0.00 0.04 0.04 0.00 0.03 0.02 0.01 -0.04 -0.04 -0.06 -0.08 -0.08 -0.07 0.07 0.02 -0.06 0.07 0.08 -0.07 -0.07 -0.02 0.04 -0.01 0.03 0.04 0.06 0.10 0.04 0.02 -0.03 0.04 -0.06 -0.10 -0.09 -0.11 -0.10 -0.11 0.11 0.05 -0.09 0.10 0.09 -0.10 -0.11 -0.05 0.02 -0.05 0.01 0.01 0.09 0.13 0.01 0.05 -0.01 0.01 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