Gaussian 09 GINC-KIMIK2028 CBGUSER 000222126 EM64L-G09RevD.01 1-Dec-2017 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 335.6758999999998 0 1 AuxInfo=1/0/N:12,10,8,6,5,7,25,23,24,9,21,22,11,19,18,17,20,15,13,16,14,1,3,4,2/E:(8,9)(11,12)/CRV:7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:50ClOOO1CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s2s9;s10;;s2s4s13;;s3s13s15;s15;s13;s15;s1s18s19;s17;s17;s21;s22;s23s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s18;s19;s21;s22;s23;s24;s3;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24300.inp" -scrdir="/scratch/" chk=000222126.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 000222126 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 35 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 (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 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 15 15 15 17 17 18 18 19 19 21 21 22 22 23 23 24 24 25 20 11 14 16 49 14 6 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 38 39 40 41 42 14 16 18 16 17 19 21 22 20 43 20 44 23 45 24 46 25 47 25 48 50 1.7207 1.4627 1.375 1.364 0.9991 1.2059 1.5346 1.5347 1.1072 1.1076 1.5345 1.107 1.1072 1.5326 1.108 1.1074 1.5352 1.1071 1.1069 1.5253 1.1106 1.108 1.5271 1.1076 1.1076 1.1038 1.1049 1.096 1.0957 1.0959 1.4883 1.4091 1.3998 1.4169 1.4771 1.3966 1.4031 1.4039 1.3955 1.0933 1.4 1.0932 1.3974 1.0896 1.3971 1.0901 1.3988 1.0896 1.3989 1.0897 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 16 6 6 6 7 7 26 5 5 5 8 8 28 5 5 5 9 9 30 6 6 6 10 10 32 7 7 7 11 11 34 8 8 8 12 12 36 2 2 2 9 9 38 10 10 10 40 40 41 14 14 16 2 2 4 16 16 17 3 3 13 15 15 21 13 13 20 15 15 20 1 1 18 17 17 23 17 17 24 21 21 25 22 22 25 23 23 24 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 14 49 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 9 38 39 38 39 39 40 41 42 41 42 42 16 18 18 4 13 13 17 19 19 13 15 15 21 22 22 20 43 43 20 44 44 18 19 19 23 45 45 24 46 46 25 47 47 25 48 48 24 50 50 117.8988 112.4053 111.3903 109.8833 109.8525 109.9409 109.8498 105.7713 111.3804 109.9232 109.8787 109.8561 109.8328 105.8196 111.2109 109.7208 109.795 109.8951 110.0641 106.0227 111.4854 109.9584 109.9871 109.7677 109.7811 105.6991 110.9982 110.3096 110.511 109.4479 109.7083 105.7285 111.7009 109.8558 109.8724 109.6966 109.7061 105.8406 109.2802 108.9087 100.8909 112.8021 113.422 110.7997 111.6063 111.19 111.6215 107.4103 107.3588 107.4241 121.101 119.5562 119.3358 122.7001 108.4213 128.8529 120.8061 118.7463 120.4475 115.9188 122.8546 121.2242 120.0085 119.951 120.0405 119.0803 120.2423 120.6774 119.5464 120.0965 120.3569 119.0361 118.9064 122.0575 119.7969 119.9428 120.2603 119.8039 120.0129 120.1766 120.1923 119.8306 119.9771 120.1772 119.8307 119.9918 119.989 120.0085 120.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 11 11 49 49 7 7 7 26 26 26 27 27 27 6 6 6 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 16 16 18 18 14 14 18 18 14 14 16 16 17 17 19 19 16 16 19 19 16 16 17 17 15 15 22 22 15 15 21 21 13 13 43 43 15 15 44 44 17 17 45 45 17 17 46 46 21 21 47 47 22 22 48 48 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 11 11 11 14 14 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 9 38 39 4 13 13 15 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 2 38 39 2 38 39 2 38 39 40 41 42 40 41 42 40 41 42 2 4 2 4 3 15 3 15 20 43 20 43 3 13 3 13 21 22 21 22 20 44 20 44 23 45 23 45 24 46 24 46 1 19 1 19 1 18 1 18 25 47 25 47 25 48 25 48 24 50 24 50 23 50 23 50 -80.0069 43.6227 160.2477 1.4649 179.7694 179.9132 -0.6368 -179.9742 58.0283 -58.0367 57.9417 -64.0559 179.8791 -58.0265 179.9759 63.9109 -179.8717 58.3329 -57.8124 -57.8208 -179.6162 64.2385 58.1791 -63.6163 -179.7616 -179.992 58.0275 -57.9748 -57.9556 -179.9361 64.0616 58.0439 -63.9365 -179.9389 -179.4661 -57.9776 58.5783 -57.7722 63.7164 -179.7277 58.6308 -179.8806 -63.3247 -179.9951 -58.0308 58.0169 -57.9045 64.0598 -179.8925 57.8688 179.8331 -64.1192 -169.9647 68.7378 -58.2692 68.0431 -53.2544 179.7386 -47.5422 -168.8397 64.1533 60.0649 179.9791 -60.0789 -61.991 57.9232 177.8652 -177.8515 -57.9373 62.0047 103.3178 -78.5144 -77.6462 100.5216 -2.7119 177.8283 178.2499 -1.2098 -178.1705 1.8687 0.8827 -179.0781 1.4626 -179.1158 -178.6174 0.8041 -108.3102 71.7334 71.7712 -108.1851 -0.0857 -179.9601 179.8345 -0.0398 179.8881 -0.1157 -0.1556 179.8406 -179.93 1.0081 0.1137 -178.9482 179.8295 -0.181 -0.2098 179.7796 179.7667 -0.2227 -0.3592 179.6513 0.0387 179.9713 -179.9574 -0.0248 0.0453 -179.7269 179.1056 -0.6666 0.1201 179.94 -179.8125 0.0075 -0.1623 -179.9822 179.6096 -0.2104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 300 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 50 50 50 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= 20910 NPrTT= 104795 LenC2= 14597 LenP2D= 44182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.20D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00299 0.00307 0.00309 0.00309 0.00338 0.00407 0.00421 0.00833 0.00928 0.01660 0.01705 0.01770 0.01926 0.02020 0.02047 0.02059 0.02086 0.02091 0.02104 0.02106 0.02110 0.02111 0.02115 0.02121 0.02126 0.02145 0.02160 0.02250 0.03412 0.03418 0.03428 0.03475 0.03490 0.03646 0.03679 0.04763 0.04770 0.04782 0.04803 0.04825 0.04834 0.04874 0.05104 0.05481 0.05546 0.05561 0.08143 0.08322 0.08401 0.08412 0.08425 0.08437 0.11645 0.12067 0.12197 0.12239 0.12265 0.12273 0.12280 0.13763 0.14949 0.15901 0.15971 0.15995 0.15998 0.16000 0.16002 0.16007 0.16008 0.16046 0.16327 0.17248 0.21720 0.21904 0.21907 0.21910 0.21923 0.21994 0.22009 0.22206 0.22797 0.23261 0.23495 0.24237 0.24700 0.24779 0.24955 0.25018 0.25385 0.26693 0.27410 0.28558 0.28968 0.28999 0.29057 0.29224 0.29579 0.29871 0.30582 0.31658 0.32557 0.32819 0.32831 0.32851 0.32856 0.32864 0.32887 0.32898 0.32908 0.32913 0.32926 0.33058 0.33168 0.33307 0.34135 0.34158 0.34253 0.34414 0.34494 0.34808 0.34845 0.34855 0.34878 0.34927 0.35182 0.37208 0.38477 0.41173 0.41617 0.41673 0.42418 0.43900 0.45264 0.45353 0.45764 0.45871 0.45894 0.46776 0.47634 0.48055 0.49454 0.50843 0.96273 RFO step: Lambda=-1.28849261D-07. 1 2 0.00094732 0.00000054 0.00000016 0.00000008 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 A85 A86 A87 A88 A89 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 3.44819 2.81883 2.66398 2.63090 1.88207 2.36552 2.92007 2.92065 2.09758 2.09717 2.92036 2.09834 2.09793 2.92280 2.09697 2.09820 2.92127 2.09812 2.09814 2.90018 2.09082 2.09293 2.91793 2.09617 2.09637 2.08832 2.08433 2.09099 2.08936 2.09102 2.82514 2.69730 2.68508 2.70921 2.82367 2.67168 2.68598 2.69347 2.64540 2.06233 2.65746 2.06737 2.66715 2.07101 2.67007 2.07261 2.67349 2.07021 2.67115 2.07024 2.06981 2.02318 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0.00018 0.00018 0.00019 0.00019 0.00017 0.00018 0.00018 0.00038 0.00057 0.00031 0.00033 0.00052 0.00026 0.00037 0.00057 0.00031 0.00025 0.00023 0.00022 0.00024 0.00022 0.00021 0.00023 0.00021 0.00020 0.00031 0.00083 0.00035 0.00087 0.00035 0.00026 0.00032 0.00022 -0.00014 -0.00014 -0.00010 -0.00011 -0.00024 -0.00015 -0.00025 -0.00016 0.00049 0.00062 0.00050 0.00063 -0.00001 -0.00002 -0.00003 -0.00003 0.00004 0.00006 -0.00008 -0.00006 -0.00003 -0.00003 0.00009 0.00009 -0.00008 -0.00007 -0.00008 -0.00007 0.00014 0.00013 0.00015 0.00014 0.00002 0.00005 0.00000 0.00003 -0.00003 0.00005 -0.00003 0.00005 0.00004 -0.00005 0.00001 -0.00007 -0.00003 0.00005 -0.00012 -0.00003 3.44891 2.81896 2.66369 2.63094 1.88203 2.36550 2.92008 2.92061 2.09759 2.09717 2.92033 2.09835 2.09793 2.92287 2.09696 2.09821 2.92129 2.09813 2.09814 2.90012 2.09083 2.09294 2.91791 2.09617 2.09637 2.08830 2.08430 2.09100 2.08937 2.09103 2.82537 2.69725 2.68515 2.70913 2.82365 2.67176 2.68595 2.69347 2.64539 2.06228 2.65735 2.06736 2.66716 2.07102 2.67008 2.07262 2.67350 2.07021 2.67117 2.07025 2.06981 2.02317 1.91904 1.97591 1.90801 1.90764 1.90766 1.90559 1.85512 1.97696 1.90814 1.90709 1.90664 1.90663 1.85438 1.96662 1.90550 1.90579 1.91017 1.91435 1.85824 1.97768 1.90797 1.90865 1.90580 1.90584 1.85379 1.94802 1.91277 1.91575 1.90323 1.90737 1.87520 1.97193 1.90497 1.90499 1.91206 1.91192 1.85424 1.94056 1.89633 1.81099 1.93629 1.95077 1.92461 1.93681 1.94713 1.93672 1.88127 1.87764 1.88147 2.12617 2.07919 2.07767 2.13842 1.92526 2.21943 2.10663 2.07748 2.09898 2.06668 2.11187 2.10366 2.10524 2.10880 2.06895 2.09122 2.07201 2.11995 2.09209 2.08810 2.10262 2.08383 2.07559 2.12368 2.10709 2.08105 2.09488 2.10501 2.09176 2.08453 2.09938 2.08917 2.09462 2.09904 2.08757 2.09650 2.08684 2.09804 2.09829 -1.52048 0.61530 2.66314 -0.04281 3.08658 -3.04330 0.05119 3.13923 1.00862 -1.01411 1.00812 -1.12249 3.13796 -1.01575 3.13682 1.11408 3.12677 1.00052 -1.02464 -1.02511 3.13184 1.10667 0.99742 -1.12882 3.12920 3.13867 1.00876 -1.01406 -1.01307 3.14021 1.11739 1.00857 -1.12133 3.13903 3.12686 -1.04611 1.00942 -1.03273 1.07749 3.13301 0.99992 3.11013 -1.11753 -3.14049 -1.00864 1.01101 -1.00938 1.12248 -3.14106 1.01067 -3.14066 -1.12101 -3.09914 1.07156 -1.08438 1.06828 -1.04420 3.08305 -0.97683 -3.08932 1.03793 1.04746 -3.13755 -1.03919 -1.08042 1.01775 3.11612 -3.10794 -1.00977 1.08860 2.85409 -0.30041 -0.30646 2.82222 -0.09782 3.09065 3.06272 -0.03199 -3.11580 0.02900 0.00737 -3.13102 0.06962 -3.12008 -3.05687 0.03661 -2.28007 0.88295 0.84623 -2.27393 -0.01658 -3.12870 3.14004 0.02793 -3.12606 0.03484 -0.00541 -3.12770 3.12893 0.05373 0.00833 -3.06687 3.14067 0.01270 -0.00422 -3.13218 -3.13601 -0.00798 -0.02415 3.10388 -0.00337 -3.13836 3.11876 -0.01622 -0.00248 -3.13064 3.07300 -0.05517 0.00932 -3.13808 -3.13890 -0.00312 -0.00640 3.14099 3.12169 -0.01409 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000016 0.003516 0.000948 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.602282e-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 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 15 15 15 17 17 18 18 19 19 21 21 22 22 23 23 24 24 25 20 11 14 16 49 14 6 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 38 39 40 41 42 14 16 18 16 17 19 21 22 20 43 20 44 23 45 24 46 25 47 25 48 50 1.8247 1.4917 1.4097 1.3922 0.9959 1.2518 1.5452 1.5455 1.11 1.1098 1.5454 1.1104 1.1102 1.5467 1.1097 1.1103 1.5459 1.1103 1.1103 1.5347 1.1064 1.1075 1.5441 1.1092 1.1094 1.1051 1.103 1.1065 1.1056 1.1065 1.495 1.4274 1.4209 1.4337 1.4942 1.4138 1.4214 1.4253 1.3999 1.0913 1.4063 1.094 1.4114 1.0959 1.4129 1.0968 1.4148 1.0955 1.4135 1.0955 1.0953 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 11 16 6 6 6 7 7 26 5 5 5 8 8 28 5 5 5 9 9 30 6 6 6 10 10 32 7 7 7 11 11 34 8 8 8 12 12 36 2 2 2 9 9 38 10 10 10 40 40 41 14 14 16 2 2 4 16 16 17 3 3 13 15 15 21 13 13 20 15 15 20 1 1 18 17 17 23 17 17 24 21 21 25 22 22 25 23 23 24 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 14 49 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 9 38 39 38 39 39 40 41 42 41 42 42 16 18 18 4 13 13 17 19 19 13 15 15 21 22 22 20 43 43 20 44 44 18 19 19 23 45 45 24 46 46 25 47 47 25 48 48 24 50 50 115.9195 109.9527 113.2113 109.3217 109.3013 109.3012 109.1809 106.2903 113.272 109.3293 109.2683 109.2416 109.2414 106.2475 112.6788 109.1754 109.1934 109.4462 109.6854 106.4685 113.3127 109.3175 109.3579 109.1954 109.1976 106.214 111.6107 109.5938 109.7661 109.0455 109.2841 107.4442 112.9837 109.1461 109.1488 109.5527 109.5443 106.2403 111.1986 108.6576 103.7595 110.9343 111.7687 110.2659 110.971 111.5628 110.965 107.7898 107.5798 107.8011 121.8266 119.119 119.0457 122.5231 110.298 127.1743 120.6981 119.0325 120.2638 118.4238 120.9995 120.5209 120.6214 120.8275 118.5401 119.8287 118.7075 121.4636 119.8791 119.632 120.4671 119.4019 118.9334 121.6602 120.7287 119.2338 120.0283 120.609 119.849 119.4338 120.2855 119.701 120.0125 120.2671 119.6071 120.1213 119.5666 120.2095 120.2231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 11 11 49 49 7 7 7 26 26 26 27 27 27 6 6 6 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 16 16 18 18 14 14 18 18 14 14 16 16 17 17 19 19 16 16 19 19 16 16 17 17 15 15 22 22 15 15 21 21 13 13 43 43 15 15 44 44 17 17 45 45 17 17 46 46 21 21 47 47 22 22 48 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 11 11 11 14 14 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 9 38 39 4 13 13 15 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 2 38 39 2 38 39 2 38 39 40 41 42 40 41 42 40 41 42 2 4 2 4 3 15 3 15 20 43 20 43 3 13 3 13 21 22 21 22 20 44 20 44 23 45 23 45 24 46 24 46 1 19 1 19 1 18 1 18 25 47 25 47 25 48 25 48 24 50 24 50 23 50 23 -87.0609 35.3132 152.6407 -2.4534 176.8196 -174.351 2.944 179.8653 57.7902 -58.1042 57.7607 -64.3144 179.7912 -58.1992 179.7257 63.8313 179.1578 57.3323 -58.699 -58.7261 179.4484 63.4171 57.155 -64.6705 179.2982 179.8152 57.7802 -58.1176 -58.0608 179.9042 64.0063 57.7697 -64.2652 179.8369 179.1772 -59.9204 57.8572 -59.1507 61.7517 179.5293 57.3118 178.2142 -64.0082 -179.9465 -57.8008 57.9167 -57.8434 64.3022 -179.9802 57.897 -179.9573 -64.2397 -177.589 61.3632 -62.1481 61.1895 -59.8583 176.6304 -55.9897 -177.0374 59.4513 60.0004 -179.782 -59.5541 -61.9171 58.3006 178.5285 -178.0849 -57.8672 62.3607 163.5095 -17.2599 -17.579 161.6516 -5.6248 177.0667 175.463 -1.8456 -178.5141 1.6697 0.428 -179.3882 4.0026 -178.7589 -175.1316 2.1069 -130.6668 50.5539 48.4567 -130.3226 -0.9492 -179.26 179.9127 1.6019 -179.1122 1.9928 -0.3054 -179.2004 179.2764 3.0802 0.4722 -175.7241 179.9519 0.7319 -0.2371 -179.457 -179.6885 -0.465 -1.3919 177.8316 -0.1944 -179.8171 178.6918 -0.9309 -0.1402 -179.3757 176.0717 -3.1638 0.5319 -179.7958 -179.8466 -0.1743 -0.365 179.9627 178.8665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 335.6758999999998 AuxInfo=1/0/N:12,10,8,6,5,7,25,23,24,9,21,22,11,19,18,17,20,15,13,16,14,1,3,4,2/E:(8,9)(11,12)/CRV:7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:50ClOOO1CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s2s9;s10;;s2s4s13;;s3s13s15;s15;s13;s15;s1s18s19;s17;s17;s21;s22;s23s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s18;s19;s21;s22;s23;s24;s3;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.585175 0.000000 5.850951 3.484097 0.000000 5.987573 2.266426 3.258082 0.000000 8.907910 4.962672 8.178999 5.364017 0.000000 10.417759 6.286594 9.463456 6.700577 1.534606 0.000000 8.463432 3.792720 6.974050 4.443093 1.534739 2.535435 0.000000 11.075830 7.495882 10.688075 7.768531 2.535065 1.534473 3.900000 0.000000 6.991556 2.437080 5.697522 3.173896 2.531076 3.896565 1.532609 5.066139 0.000000 12.581865 8.805784 11.973737 9.106791 3.901429 2.537172 5.072606 1.535238 6.394753 0.000000 6.905635 1.462743 4.546879 2.725341 3.884533 5.055465 2.520042 6.381299 1.525255 7.592631 0.000000 13.375296 10.029264 13.206293 10.235983 5.069379 3.897386 6.395011 2.534319 7.600454 1.527100 8.898326 0.000000 3.989325 2.323641 2.350811 2.433368 6.805490 8.249657 5.867365 9.293383 4.375087 10.703780 3.703488 11.801501 0.000000 5.182672 1.375046 2.775139 1.205930 5.566314 6.957234 4.551663 8.067905 3.123013 9.432415 2.431589 10.585156 1.488335 0.000000 3.991777 4.533394 2.442377 4.590582 9.253872 10.684788 8.258083 11.748303 6.792744 13.153849 5.934880 14.257228 2.462355 3.828892 0.000000 4.489190 3.302904 1.364016 3.274671 8.046715 9.440568 6.987065 10.558172 5.560361 11.929742 4.633797 13.078568 1.409094 2.523352 1.416916 0.000000 5.183523 5.722574 2.916124 5.694903 10.550978 11.941699 9.469020 13.064582 8.054429 14.437538 7.053715 15.585024 3.814563 5.038836 1.477084 2.516570 0.000000 2.690564 3.055232 3.637168 3.376157 6.965208 8.470950 6.258657 9.355356 4.729939 10.826891 4.416505 11.806940 1.399801 2.495985 2.829538 2.424398 4.306604 0.000000 2.692539 4.936215 3.690282 5.137011 9.356630 10.841364 8.526072 11.781701 7.011990 13.238650 6.391226 14.245852 2.819143 4.307127 1.396560 2.421028 2.494561 2.445650 0.000000 1.720719 4.318619 4.130508 4.629410 8.304062 9.812826 7.622322 10.656977 6.100236 12.139310 5.732892 13.079222 2.409485 3.772033 2.416330 2.768483 3.774439 1.395474 1.399990 0.000000 5.747130 6.396482 3.809175 6.755005 11.327471 12.682859 10.180884 13.854068 8.809277 15.197427 7.715571 16.382915 4.750628 5.963266 2.494713 3.510339 1.403123 5.157131 3.216007 4.511732 0.000000 6.091063 6.494623 3.304874 6.002584 11.169033 12.545128 10.103412 13.655215 8.714956 15.019257 7.732982 16.156512 4.539368 5.605490 2.494656 3.234792 1.403898 5.149618 3.488633 4.704418 2.431448 0.000000 7.025687 7.642450 4.781028 7.893528 12.591676 13.917259 11.397226 15.124860 10.063245 16.443591 8.900792 17.658032 6.045989 7.187250 3.775327 4.729756 2.422837 6.521739 4.512137 5.855284 1.397397 2.800338 0.000000 7.308257 7.724680 4.391711 7.262643 12.449995 13.792503 11.328545 14.943712 9.981246 16.279826 8.916102 17.449056 5.882083 6.894535 3.775231 4.529889 2.423359 6.515671 4.709332 6.004184 2.800738 1.397124 2.422703 0.000000 7.718036 8.233557 5.025373 8.116826 13.111454 14.435793 11.926812 15.635512 10.596735 16.954165 9.445278 18.162123 6.525446 7.593164 4.275188 5.145785 2.798106 7.104687 5.127282 6.491997 2.423895 2.423571 1.398771 1.398882 0.000000 8.430485 5.046843 8.402223 5.698209 1.107174 2.176369 2.177223 2.765886 2.761530 4.194933 4.182195 5.189321 6.794190 5.720259 9.208095 8.103321 10.565691 6.744451 9.156788 8.012942 11.292590 11.280764 12.604184 12.593705 13.206774 0.000000 8.783907 5.127492 8.117196 5.068082 1.107640 2.176322 2.176405 2.766268 2.763158 4.195122 4.177112 5.189654 6.704729 5.460275 9.165706 7.963008 10.472862 6.848529 9.255034 8.190313 11.362940 10.983483 12.622579 12.283453 13.047348 1.766166 0.000000 10.693762 6.440401 9.705019 7.183415 2.176783 1.107044 2.767499 2.175806 4.191633 2.767891 5.178415 4.189975 8.546471 7.293303 10.927860 9.700003 12.160490 8.774686 11.093141 10.089496 12.793927 12.849896 14.019517 14.070642 14.618589 2.540842 3.093891 0.000000 10.973532 6.503566 9.459159 6.694097 2.176357 1.107237 2.766951 2.175652 4.192348 2.768308 5.174350 4.190070 8.474983 7.090793 10.891675 9.582694 12.079545 8.854161 11.173697 10.230119 12.855796 12.589326 14.035865 13.793344 14.474507 3.093525 2.539097 1.766303 0.000000 9.136485 4.141269 6.966333 4.429392 2.175032 2.767209 1.108018 4.193519 2.175398 5.192646 2.750247 6.577459 6.177730 4.750571 8.522014 7.175808 9.640427 6.765799 8.942665 8.150170 10.394397 10.155845 11.540711 11.327397 11.972097 3.093398 2.535259 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6.434389 4.053295 2.806125 4.254659 2.185736 5.278561 1.107530 6.691350 2.169018 7.816849 4.615815 3.645662 6.989257 5.936855 8.362231 4.593641 6.948805 5.869788 9.497627 8.742895 10.784972 10.128594 11.073824 2.582164 3.113808 4.458831 4.786462 3.099916 2.548011 5.448033 5.165851 1.784786 0.000000 13.522421 9.111399 11.862961 9.165293 4.248964 2.807865 5.277532 2.178289 6.677810 1.109244 7.787248 2.182002 10.989734 9.638316 13.277045 11.996768 14.384171 11.421867 13.608942 12.738482 15.675437 14.293478 16.762382 15.479858 16.675287 4.784094 4.441032 3.132611 2.577776 5.152312 5.464730 2.533579 3.093477 6.802235 7.037344 0.000000 13.253390 9.106243 12.349356 9.601730 4.251560 2.808855 5.278978 2.178403 6.685769 1.109350 7.788855 2.181972 11.157036 9.861479 13.531823 12.305313 14.755466 11.387388 13.693660 12.682653 15.996052 14.820471 17.171933 16.084581 17.217746 4.446294 4.786311 2.581291 3.130394 5.448292 5.166190 3.093569 2.533283 7.043776 6.821814 1.774644 0.000000 7.336610 2.121554 4.965777 2.401907 4.261441 5.291978 2.820712 6.699248 2.188267 7.835676 1.105093 9.211405 4.014878 2.568223 6.378101 5.023125 7.538405 4.735541 6.827339 6.115224 8.591754 7.871679 9.765670 9.139315 10.014768 4.794020 4.450070 5.470944 5.175944 2.601478 3.145864 6.823817 7.052131 2.514335 3.095443 7.753718 7.955911 0.000000 6.763707 2.055301 6.023394 3.733613 4.269890 5.311746 2.838638 6.711800 2.197145 7.856223 1.102980 9.226857 4.415360 3.284205 6.857115 5.692566 8.195080 4.597883 6.947594 5.942960 9.133129 8.768631 10.426298 10.109298 10.871716 4.446984 4.798880 5.195721 5.503428 3.182924 2.610937 7.062065 6.827130 3.097425 2.527342 7.983115 7.776883 1.811682 0.000000 14.138394 10.333901 12.920493 10.365503 5.316764 4.284505 6.722773 2.844831 7.848872 2.198085 9.208210 1.106504 11.972640 10.779761 14.105658 12.948665 15.188262 12.287808 14.348880 13.488263 16.538430 15.000383 17.599326 16.165296 17.429799 5.496110 5.201391 4.815762 4.471820 6.840479 7.075872 2.617819 3.167744 7.782789 7.975366 2.546697 3.108272 9.339498 9.522637 0.000000 15.120251 11.152756 14.037673 11.372793 6.098086 4.781040 7.359690 3.540154 8.663111 2.204900 9.907642 1.105642 13.004497 11.745814 15.258609 14.058498 16.400696 13.282435 15.468980 14.530649 17.713189 16.301851 18.820403 17.501049 18.725444 6.265291 6.266455 4.939067 4.937722 7.456364 7.467426 3.819964 3.818487 8.790488 8.789201 2.531917 2.529111 10.029413 10.048480 1.787277 0.000000 13.874293 10.325307 13.366948 10.751802 5.314917 4.282639 6.720744 2.841265 7.851677 2.198020 9.206136 1.106520 12.122724 10.976788 14.342258 13.232163 15.537585 12.250653 14.424554 13.430043 16.839626 15.501471 17.987366 16.743897 17.947760 5.198121 5.496425 4.473028 4.812184 7.065000 6.843934 3.161510 2.614328 7.991657 7.780111 3.108297 2.549444 9.506101 9.346300 1.785592 1.787418 0.000000 2.940086 2.311654 4.585498 3.921475 6.586172 8.050876 5.691502 9.081433 4.203062 10.516830 3.669631 11.609078 2.167858 2.695468 3.936873 3.438242 5.431069 1.091338 3.443687 2.178422 6.277336 6.279832 7.666512 7.670024 8.281962 6.364278 6.652256 8.218120 8.443528 6.241192 5.915123 9.129518 8.924897 4.324169 3.832978 10.815949 10.644346 4.432245 3.932145 11.690793 12.604437 11.526363 0.000000 2.918139 6.053794 4.626083 6.277986 10.478553 11.991769 9.665249 12.918150 8.127514 14.407113 7.534521 15.397352 3.938719 5.432639 2.173735 3.447360 2.729155 3.438240 1.094006 2.175906 2.898658 3.909715 4.129860 4.894185 4.990610 10.335538 10.254440 12.330537 12.262469 10.008376 10.073507 12.737193 12.806354 7.848442 7.926397 14.628590 14.689156 7.916026 7.978403 15.290622 16.436538 15.343568 4.345079 0.000000 5.155624 7.123841 4.510261 6.873825 11.887259 13.321579 10.871268 14.397500 9.416370 15.815250 8.528681 16.922678 4.936916 6.286419 2.737859 3.926649 2.177803 5.008855 2.901272 4.135316 1.095934 3.440037 2.177434 3.919886 3.443405 11.941431 11.660631 13.651748 13.407710 10.985842 11.267424 14.212308 14.445996 9.129094 9.469812 15.883256 16.092995 8.616044 8.962789 16.808378 17.913432 17.003127 6.014586 2.593113 0.000000 6.508258 6.365518 2.753175 4.972953 9.826612 11.204373 9.149476 12.045875 7.823094 13.443325 7.450851 14.378491 4.203638 5.047313 2.757606 2.968984 2.188740 5.030744 3.919032 4.902494 3.443413 1.096780 3.918999 2.173111 3.439269 10.061040 9.243303 11.842248 11.155484 9.101436 9.916318 11.576300 12.242628 7.077635 8.096018 13.398182 13.977842 7.342387 8.331167 14.028763 15.370759 14.581730 6.029210 4.328759 4.350492 0.000000 7.487581 9.331212 5.963947 8.652798 13.906361 15.316208 12.930819 16.354958 11.514188 17.757997 10.666063 18.832017 7.065608 8.314496 4.705223 5.816206 3.450861 7.346418 5.150204 6.499698 2.173559 3.919299 1.095506 3.438106 2.179934 14.042788 13.563347 15.734300 15.308703 12.931944 13.418609 16.065958 16.475176 11.095122 11.662699 17.746926 18.118381 10.609851 11.192766 18.623676 19.817856 18.975330 8.397464 4.691137 2.502673 5.014379 0.000000 8.487869 8.743074 4.740679 7.204086 12.173734 13.493736 11.496842 14.312074 10.231803 15.663545 9.798226 16.568758 6.557351 7.397217 4.711311 5.198520 3.454095 7.354752 5.790985 7.015987 3.919492 2.173950 3.438987 1.095523 2.180001 12.470203 11.535379 14.169779 13.354185 11.344728 12.280360 13.774884 14.569952 9.460646 10.563644 15.539146 16.247927 9.570136 10.665548 16.146621 17.536555 16.829079 8.401081 5.848534 5.015363 2.493719 4.346805 0.000000 6.443030 5.197836 0.995946 3.736452 9.193614 10.492502 8.220332 11.564918 6.967559 12.882906 6.218521 14.003790 3.256728 3.869968 2.488343 1.968880 2.391356 4.417983 3.887906 4.645232 3.454086 2.316695 4.208616 3.339237 4.164916 9.549769 8.789788 10.996169 10.344181 8.040763 8.852239 11.248950 11.854028 6.416071 7.414433 12.757990 13.294646 5.924906 6.994090 13.783952 14.936086 14.280862 5.374455 4.607295 4.058057 2.271022 5.175295 3.894116 0.000000 8.892719 10.002636 6.054671 8.789667 14.037379 15.397952 13.204701 16.325257 11.864281 17.697515 11.203542 18.681938 7.704550 8.765472 5.440587 6.302213 3.946440 8.285935 6.265344 7.649484 3.443597 3.444016 2.181875 2.180905 1.095298 14.280158 13.517517 15.968086 15.290143 13.090061 13.861835 15.882278 16.539033 11.240637 12.132726 17.599322 18.194152 11.014133 11.921226 18.336597 19.655891 18.906877 9.377219 5.994772 4.348145 4.342952 2.513827 2.514656 5.112062 0.000000 0.3597297 0.0526488 0.0484190 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= 271 272 274 274 274 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20910 NPrTT= 104795 LenC2= 14440 LenP2D= 43653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.28D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 274 274 274 274 274 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1498.98657382546 -1499.06709740187 -0.080523576412 -1499.33446084195 -0.267363440085 -1497.79293166037 1.541529181580 -1499.32606419576 -1.533132535383 -1499.50082786424 -0.174763668481 -1499.50397563877 -0.003147774532 -1499.50495045643 -0.000974817664 -1499.50522753904 -0.000277082610 -1499.50525794957 -0.000030410528 -1499.50509833973 0.000159609844 -1499.50510366862 -0.000005328895 -1499.50510033786 0.000003330767 -1499.50510511692 -0.000004779060 -1499.50510528122 -0.000000164307 -1499.50510528474 -0.000000003519 -1499.50510528522 -0.000000000475 -1499.50510528525 -0.000000000033 -1499.50510529 18 1.494123741295e+03 -7.719795678504e+03 2.623565389598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.36458272e-01 -7.91312997e-01 -4.57252291e-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 17 8 8 8 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 0.002852759 0.047445034 -0.014368708 -0.011989544 0.003061513 -0.018175294 -0.007532304 -0.030231591 0.008064019 0.018824637 -0.012076292 0.066756336 0.000458330 -0.005288021 -0.000789939 -0.000844228 0.005718796 0.001598747 -0.000918171 0.003227349 0.001384570 0.001919133 -0.005380024 -0.001195298 0.000270138 -0.000646241 0.003560756 0.000968771 0.000572249 0.000189785 0.000732334 -0.000734616 -0.005575500 0.005983633 -0.001345134 -0.000002865 -0.005657807 0.003565871 0.002315372 -0.018117850 0.008577030 -0.048972478 0.004357139 -0.001301022 0.001361182 0.001285339 0.014966220 -0.000951658 0.008808267 0.001291280 -0.001384429 0.006414505 -0.000458358 0.000607742 -0.000921204 0.005840104 -0.003428558 -0.004157564 -0.025461882 0.007366725 -0.000301038 0.001162940 -0.007355094 0.003305456 -0.001266995 0.007543522 -0.006176976 -0.002137057 -0.009585522 -0.005398888 -0.003020962 0.010470915 -0.009896195 -0.004942911 0.001201537 -0.000022358 0.000404345 -0.002002492 -0.000125212 -0.000763432 0.001435259 0.000095556 0.000476800 -0.002028723 -0.000086226 -0.000498472 0.001874472 0.000352951 -0.000202430 0.001343902 0.000210482 0.000398522 -0.001708706 -0.000074970 -0.000536504 0.002044870 0.000075542 0.000680394 -0.002148429 0.000638994 -0.003078481 -0.001530930 0.000118313 -0.002247669 -0.002752698 -0.000927450 -0.000429039 0.001099440 -0.000827916 0.000198315 -0.001277991 0.002763127 -0.001016694 0.001079682 0.006906872 -0.002144672 0.002602319 -0.001305895 0.002054817 0.006356629 0.006731665 -0.002338397 -0.000343583 -0.000790224 0.005042553 -0.004632202 0.000139559 0.000540560 -0.000145013 -0.000378188 0.000271628 0.000161175 0.002336440 0.000829101 -0.003036299 0.002425878 0.001332465 0.002873543 -0.002205782 -0.001035201 -0.003318751 -0.001674251 -0.000762582 0.003620033 0.005272584 0.003668817 -0.000569845 -0.003918166 -0.001982019 0.000368476 0.066756336 0.009680488 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1499.52692227522 -1499.52697834666 -0.000056071439 -1499.52697830228 0.000000044386 -1499.52697853382 -0.000000231541 -1499.52697864552 -0.000000111697 -1499.52697865273 -0.000000007214 -1499.52697865346 -0.000000000734 -1499.52697865346 0.000000000000 -1499.52697865349 -0.000000000027 -1499.52697865 9 1.492917419158e+03 -7.660048013986e+03 2.594413468755e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74383 1.22402 0.97465 1.01019 1.08801 0.92920 1.80324 1.78720 1.79710 0.22729 0.22869 0.22814 0.92928 0.72350 0.84719 0.97148 0.67800 0.87171 1.13240 0.85929 0.94731 0.90908 1.01822 1.22238 1.17343 0.23410 0.43436 0.36093 1.13232 0.85938 0.95204 0.90161 1.14643 1.08405 1.22264 0.31129 0.31439 0.43407 1.13254 0.85912 0.97772 0.86059 1.25802 1.03306 1.08092 0.40716 0.28354 0.32051 1.17431 0.81422 0.72377 0.62022 0.86338 0.89023 0.89780 0.06239 0.16277 0.17204 1.17431 0.81422 0.72393 0.61812 0.86261 0.89084 0.89818 0.06237 0.16268 0.16411 1.17430 0.81424 0.72261 0.62557 0.85621 0.89597 0.90118 0.05937 0.16054 0.16459 1.17432 0.81424 0.72493 0.61192 0.86304 0.88929 0.89712 0.05308 0.15952 0.16581 1.17428 0.81422 0.72620 0.61198 0.86251 0.89704 0.90741 0.06577 0.15232 0.16667 1.17431 0.81428 0.72453 0.60700 0.85853 0.89203 0.89817 0.07155 0.15902 0.15689 1.17444 0.81410 0.74750 0.62859 0.70089 0.91679 0.95661 0.02901 0.15825 0.18483 1.17426 0.81436 0.72497 0.68426 0.89740 0.90238 0.89883 0.19371 0.20567 0.20026 1.17428 0.81387 0.74642 0.48057 0.88018 0.89015 0.85542 -0.04240 -0.05620 0.11755 1.17459 0.81379 0.79804 0.25982 0.85902 0.81214 0.78056 0.10056 0.13754 0.10173 1.17428 0.81388 0.74491 0.44081 0.88684 0.88808 0.84851 -0.12314 -0.08097 0.15557 1.17443 0.81375 0.76626 0.40364 0.94421 0.77949 0.80408 0.13271 0.07908 0.14274 1.17436 0.81388 0.74787 0.47876 0.90454 0.79048 0.90465 -0.11341 0.23228 -0.17842 1.17437 0.81391 0.75241 0.57240 0.93530 0.86888 0.81105 0.10106 0.06946 0.19278 1.17437 0.81394 0.75206 0.55088 0.92311 0.88573 0.80838 0.15470 0.13410 0.16302 1.17444 0.81396 0.74000 0.67748 0.94574 0.77774 0.82801 -0.01733 0.01873 0.16050 1.17440 0.81400 0.75302 0.56274 0.90440 0.77386 0.92957 0.04611 0.22027 0.21266 1.17438 0.81401 0.74801 0.57243 0.93568 0.77890 0.89989 0.20383 0.24129 0.06993 1.17442 0.81413 0.75626 0.53039 0.93211 0.76341 0.90608 0.12785 0.20979 0.00756 1.17442 0.81413 0.75621 0.52806 0.90661 0.76571 0.92902 -0.04181 0.22647 0.15934 1.17443 0.81416 0.75638 0.53787 0.92746 0.76851 0.90431 0.09815 0.22717 0.02645 0.51362 0.29263 0.51350 0.28834 0.51362 0.29727 0.51350 0.29504 0.51307 0.28583 0.51366 0.29541 0.51344 0.29743 0.51352 0.29846 0.51196 0.25522 0.51243 0.28107 0.51415 0.29035 0.51417 0.29126 0.50968 0.25961 0.51585 0.25980 0.51092 0.27891 0.51139 0.27334 0.51094 0.27941 0.50639 0.19278 0.51092 0.21247 0.51476 0.23202 0.51410 0.19350 0.51514 0.25154 0.51499 0.24913 0.47525 0.15004 0.51503 0.24797 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 Cl O O O 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 -0.062709 -0.291483 -0.358212 -0.213175 -0.381124 -0.371379 -0.374595 -0.353254 -0.378400 -0.356309 -0.311026 -0.696116 0.140155 0.162210 0.251226 -0.040400 0.245018 -0.291624 -0.360289 -0.119276 -0.391030 -0.438348 -0.222000 -0.218161 -0.234887 0.193757 0.198155 0.189115 0.191459 0.201107 0.190932 0.189133 0.188026 0.232825 0.206509 0.195501 0.194567 0.230710 0.224349 0.210175 0.215262 0.209647 0.300829 0.276603 0.253213 0.292400 0.233327 0.235879 0.374704 0.237001 0.00000 -8.45915503e-01 -1.63500893e-01 3.48704513e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1501 -0.4156 0.8863 2.3625 -116.5959 -166.1860 -153.2383 6.2254 -11.0305 1.5951 28.7442 -20.8460 -7.8982 6.2254 -11.0305 1.5951 -332.5437 -72.6099 205.6116 -18.8515 -67.6228 66.7062 -50.3008 -43.4497 68.6065 11.2071 -24180.2654 -1937.8592 -2074.4328 559.2590 -357.4982 394.6546 552.6640 -208.8817 519.4251 -4697.7688 -4500.5017 -690.5402 15.6378 -59.2116 191.5762 0 -1499.5269787 4.883E-9 2.699E-5 21.3705979,-15.4984638,-5.8721341,4.6284689,-8.2008999,1.1859424 C01 [X(C21H25Cl1O3)] -0.8459155 -0.1635009 0.3487045 @ -0.000004728 0.000086255 -0.000056378 -0.000056380 -0.000024323 0.000092413 0.000013978 -0.000000576 -0.000010145 -0.000022440 0.000022391 -0.000028197 -0.000008973 -0.000003249 -0.000007962 0.000006182 -0.000001771 0.000008595 0.000018546 0.000002300 0.000013623 -0.000005103 -0.000001399 -0.000006708 -0.000021142 -0.000010262 -0.000018243 0.000006853 0.000002449 0.000007941 0.000037490 -0.000029001 -0.000013334 -0.000014211 -0.000003357 -0.000009940 -0.000076642 -0.000018480 0.000019471 0.000150722 -0.000019898 -0.000054611 0.000023785 -0.000034042 0.000015289 -0.000023052 0.000046228 -0.000001510 -0.000003626 -0.000008414 -0.000010279 0.000020474 0.000039171 -0.000027340 -0.000005666 0.000056558 -0.000042675 -0.000034130 -0.000146676 0.000097416 0.000013766 0.000013063 -0.000001515 -0.000009476 0.000005510 0.000000775 -0.000001481 0.000003734 0.000000268 0.000002786 -0.000001323 0.000005209 -0.000000202 -0.000002154 -0.000001887 0.000001765 0.000000323 -0.000003826 0.000001371 0.000000071 0.000003095 0.000000723 -0.000001208 -0.000003695 -0.000002379 0.000000348 0.000002615 -0.000001434 0.000001941 0.000001357 -0.000000541 -0.000003113 -0.000004218 0.000000085 -0.000000472 0.000003359 0.000000813 0.000002138 -0.000003284 -0.000001790 0.000000929 0.000004615 -0.000001688 0.000005377 0.000002858 -0.000002033 -0.000000741 0.000001912 0.000000910 -0.000001335 -0.000002346 -0.000009383 0.000002133 0.000003362 -0.000000717 -0.000009937 0.000009392 0.000000515 0.000000520 0.000005997 0.000005900 -0.000001205 -0.000000829 0.000000964 0.000005588 -0.000003133 -0.000013225 -0.000003022 0.000005691 0.000000792 0.000002052 -0.000000803 -0.000005140 -0.000001455 -0.000000116 0.000000889 0.000012888 0.000007446 0.000000745 -0.000000788 -0.000002210 -0.000002181 0.000006953 0.000004912 0.000018177 0.000002171 -0.000006435 -0.000000465 0.000007112 0.000004007 335.6758999999998 AuxInfo=1/0/N:12,10,8,6,5,7,25,23,24,9,21,22,11,19,18,17,20,15,13,16,14,1,3,4,2/E:(8,9)(11,12)/CRV:7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:50ClOOO1CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s2s9;s10;;s2s4s13;;s3s13s15;s15;s13;s15;s1s18s19;s17;s17;s21;s22;s23s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s18;s19;s21;s22;s23;s24;s3;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000222126 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H25ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 335.6758999999998 0 1 AuxInfo=1/0/N:12,10,8,6,5,7,25,23,24,9,21,22,11,19,18,17,20,15,13,16,14,1,3,4,2/E:(8,9)(11,12)/CRV:7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:50ClOOO1CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s2s9;s10;;s2s4s13;;s3s13s15;s15;s13;s15;s1s18s19;s17;s17;s21;s22;s23s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s18;s19;s21;s22;s23;s24;s3;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7234.inp" -scrdir="/scratch/" chk=000222126-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 000222126 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 35 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 (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| 0.000213 0.000064 0.069167 0.024053 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.532869e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2073.1901046214 308 712 308 96 96 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 50 50 50 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 0 0 335.6758999999998 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5.229151 2.750139 3.933286 5.129220 2.548726 6.476955 1.534709 7.711622 0.000000 14.087688 10.227799 13.104001 10.464850 5.157704 3.961006 6.504566 2.576445 7.731387 1.544104 9.037840 0.000000 4.120700 2.384229 2.422261 2.462428 6.953983 8.389187 5.959726 9.481714 4.487515 10.890283 3.765735 12.026133 0.000000 5.299640 1.409716 2.881385 1.251778 5.716300 7.079707 4.622451 8.253060 3.249538 9.603675 2.459812 10.805189 1.495002 0.000000 4.114419 4.854506 2.459588 4.447970 9.293395 10.750247 8.391245 11.756670 6.914683 13.194312 6.238489 14.254980 2.484182 3.864999 0.000000 4.635088 3.712643 1.392214 3.029832 8.095974 9.507016 7.131104 10.572122 5.710918 11.969756 4.990445 13.082403 1.427352 2.554013 1.433653 0.000000 5.306881 6.214780 2.916224 5.440411 10.525940 11.956207 9.642545 12.941204 8.208611 14.362858 7.531884 15.403257 3.854334 5.097751 1.494220 2.544660 0.000000 2.792359 2.705178 3.715124 3.680506 7.230165 8.711057 6.316696 9.743494 4.793159 11.190581 4.178643 12.279252 1.420883 2.514227 2.845574 2.454701 4.339769 0.000000 2.791051 4.994257 3.733545 5.200508 9.474986 10.975336 8.620346 11.942100 7.090113 13.415580 6.468481 14.442640 2.845028 4.339344 1.413795 2.453875 2.522073 2.450270 0.000000 1.824704 4.097604 4.200348 4.878446 8.528933 10.031041 7.683675 11.000323 6.151537 12.472992 5.574538 13.506834 2.440766 3.800531 2.440759 2.810399 3.810745 1.399883 1.406266 0.000000 5.672813 7.219192 4.069176 6.635583 11.771809 13.200557 10.817536 14.230916 9.376924 15.648152 8.578759 16.719995 4.916680 6.212241 2.533091 3.699207 1.421359 5.209360 3.097636 4.450976 0.000000 6.418525 6.790301 3.027101 5.573918 10.635402 12.027539 9.862313 12.931524 8.497236 14.332564 7.972671 15.311011 4.501462 5.518644 2.539099 3.137122 1.425321 5.215734 3.681074 4.873097 2.446965 0.000000 6.989518 8.518606 5.010794 7.717402 12.957574 14.366781 12.025279 15.375727 10.613594 16.780259 9.832650 17.832482 6.210157 7.433465 3.830951 4.903988 2.462197 6.589978 4.452791 5.832031 1.411393 2.823800 0.000000 7.608773 8.159386 4.209358 6.827299 11.936740 13.299037 11.175402 14.184002 9.846758 15.562928 9.309609 16.521221 5.888163 6.865568 3.836207 4.496302 2.465521 6.596457 4.878126 6.161716 2.824051 1.412941 2.443985 0.000000 7.862833 8.937726 5.071877 7.804399 13.037665 14.416631 12.192297 15.358836 10.829154 16.745079 10.164009 17.744339 6.624662 7.720098 4.345293 5.231597 2.851144 7.190674 5.196305 6.571238 2.451027 2.451070 1.414752 1.413514 0.000000 8.881760 5.185325 8.585630 6.002673 1.109994 2.180561 2.180569 2.809265 2.806387 4.253512 4.224036 5.275282 7.048313 5.960084 9.361810 8.269186 10.659898 7.109245 9.381674 8.338468 11.881181 10.847811 13.112021 12.185807 13.256460 0.000000 9.284180 5.197205 7.872514 5.278722 1.109777 2.180137 2.178849 2.812292 2.791997 4.253441 4.222457 5.276580 6.784299 5.586150 8.993837 7.806266 10.143665 7.169133 9.262490 8.428306 11.449440 10.120023 12.574298 11.379495 12.547365 1.776165 0.000000 10.923994 6.590142 10.026457 7.266824 2.180959 1.110396 2.808721 2.179960 4.253674 2.811733 5.246866 4.250747 8.734464 7.427696 11.163580 9.928023 12.426824 8.963963 11.315001 10.291908 13.612833 12.606802 14.824080 13.907714 14.964825 2.538155 3.096190 0.000000 11.253271 6.601326 9.424257 6.682968 2.180007 1.110179 2.810136 2.179795 4.245394 2.809364 5.248399 4.248607 8.523693 7.132589 10.857223 9.546679 11.987278 9.011947 11.216438 10.364884 13.238331 11.986279 14.351242 13.206935 14.340745 3.095820 2.533431 1.776312 0.000000 9.154171 4.179150 7.092476 4.321927 2.178699 2.802513 1.109671 4.246971 2.183203 5.273615 2.785074 6.678491 6.156774 4.712093 8.537883 7.193942 9.691606 6.733537 8.934515 8.122863 10.873604 9.823403 12.017096 11.077237 12.113589 3.094552 2.535981 3.122279 2.574547 0.000000 8.727010 4.148766 7.863448 5.169627 2.179415 2.813779 1.110322 4.253223 2.186779 5.285886 2.774423 6.687744 6.430403 5.135333 8.908333 7.678488 10.214998 6.651977 9.040393 8.011452 11.311578 10.556776 12.563374 11.889669 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2.121554 4.965777 2.401906 4.261441 5.291978 2.820712 6.699248 2.188266 7.835676 1.105092 9.211405 4.014878 2.568224 6.378100 5.023125 7.538404 4.735540 6.827339 6.115223 8.591754 7.871679 9.765670 9.139315 10.014768 4.794020 4.450070 5.470944 5.175945 2.601478 3.145865 6.823817 7.052131 2.514335 3.095442 7.753719 7.955911 0.000000 6.763707 2.055302 6.023394 3.733612 4.269891 5.311747 2.838638 6.711800 2.197145 7.856224 1.102980 9.226858 4.415360 3.284205 6.857115 5.692566 8.195079 4.597883 6.947594 5.942960 9.133129 8.768630 10.426297 10.109299 10.871716 4.446985 4.798881 5.195721 5.503428 3.182924 2.610938 7.062065 6.827130 3.097424 2.527342 7.983116 7.776884 1.811682 0.000000 14.138393 10.333901 12.920493 10.365503 5.316764 4.284505 6.722772 2.844831 7.848871 2.198084 9.208210 1.106504 11.972640 10.779761 14.105657 12.948665 15.188261 12.287807 14.348880 13.488262 16.538430 15.000382 17.599326 16.165296 17.429799 5.496110 5.201390 4.815763 4.471819 6.840478 7.075871 2.617818 3.167744 7.782788 7.975365 2.546698 3.108271 9.339498 9.522637 0.000000 15.120251 11.152756 14.037673 11.372793 6.098085 4.781040 7.359690 3.540154 8.663110 2.204900 9.907642 1.105642 13.004497 11.745814 15.258609 14.058498 16.400696 13.282434 15.468980 14.530649 17.713189 16.301850 18.820403 17.501049 18.725445 6.265291 6.266455 4.939067 4.937721 7.456363 7.467426 3.819964 3.818487 8.790488 8.789201 2.531917 2.529111 10.029414 10.048480 1.787276 0.000000 13.874294 10.325308 13.366949 10.751802 5.314917 4.282639 6.720745 2.841265 7.851677 2.198021 9.206137 1.106519 12.122725 10.976789 14.342259 13.232164 15.537586 12.250654 14.424555 13.430043 16.839626 15.501471 17.987366 16.743898 17.947761 5.198122 5.496426 4.473029 4.812184 7.065000 6.843934 3.161511 2.614329 7.991658 7.780111 3.108298 2.549444 9.506102 9.346301 1.785592 1.787417 0.000000 2.940086 2.311654 4.585498 3.921475 6.586172 8.050876 5.691503 9.081433 4.203062 10.516830 3.669632 11.609078 2.167858 2.695468 3.936873 3.438243 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12.173734 13.493736 11.496842 14.312074 10.231803 15.663545 9.798226 16.568758 6.557351 7.397217 4.711311 5.198520 3.454096 7.354753 5.790986 7.015987 3.919492 2.173951 3.438987 1.095523 2.180002 12.470203 11.535379 14.169779 13.354186 11.344729 12.280361 13.774884 14.569952 9.460646 10.563645 15.539146 16.247928 9.570136 10.665548 16.146621 17.536555 16.829079 8.401081 5.848535 5.015363 2.493719 4.346805 0.000000 6.443030 5.197835 0.995946 3.736452 9.193615 10.492503 8.220333 11.564918 6.967559 12.882906 6.218521 14.003790 3.256728 3.869968 2.488342 1.968880 2.391356 4.417984 3.887906 4.645232 3.454085 2.316695 4.208615 3.339237 4.164916 9.549769 8.789788 10.996169 10.344182 8.040763 8.852240 11.248950 11.854028 6.416071 7.414433 12.757990 13.294646 5.924906 6.994090 13.783952 14.936086 14.280863 5.374455 4.607295 4.058057 2.271022 5.175295 3.894116 0.000000 8.892719 10.002636 6.054671 8.789668 14.037380 15.397953 13.204702 16.325257 11.864281 17.697515 11.203542 18.681939 7.704550 8.765472 5.440587 6.302213 3.946440 8.285936 6.265345 7.649485 3.443598 3.444017 2.181876 2.180905 1.095298 14.280158 13.517517 15.968086 15.290144 13.090061 13.861836 15.882278 16.539033 11.240637 12.132727 17.599323 18.194152 11.014133 11.921226 18.336597 19.655891 18.906877 9.377219 5.994773 4.348145 4.342953 2.513828 2.514657 5.112062 0.000000 C21H25ClO3 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 0 335.6758999999998 AuxInfo=1/0/N:12,10,8,6,5,7,25,23,24,9,21,22,11,19,18,17,20,15,13,16,14,1,3,4,2/E:(8,9)(11,12)/CRV:7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:50ClOOO1CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s2s9;s10;;s2s4s13;;s3s13s15;s15;s13;s15;s1s18s19;s17;s17;s21;s22;s23s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s18;s19;s21;s22;s23;s24;s3;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3597297 0.0526488 0.0484190 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= 20910 NPrTT= 104795 LenC2= 14440 LenP2D= 43653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.28D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 270 270 273 274 274 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1499.02840248975 -1499.02129591091 0.007106578845 -1499.26441925844 -0.243123347534 -1498.49582940862 0.768589849820 -1499.46396474073 -0.968135332110 -1499.52091813188 -0.056953391153 -1499.52675476490 -0.005836633020 -1499.52692268365 -0.000167918746 -1499.52702958413 -0.000106900482 -1499.52704043111 -0.000010846977 -1499.52693367003 0.000106761079 -1499.52693819591 -0.000004525877 -1499.52693509096 0.000003104951 -1499.52693885831 -0.000003767353 -1499.52693904201 -0.000000183696 -1499.52693904552 -0.000000003519 -1499.52693904566 -0.000000000140 -1499.52693904579 -0.000000000121 -1499.52693904571 0.000000000078 -1499.52693905 19 1.492917392161e+03 -7.660047717062e+03 2.594413281234e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 939524096 MDV= 939328459 LenX= 939328459 LenY= 939233154 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523284 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= 570000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 5.59D+02 1.24D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 2.04D+02 3.23D+00. 150 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 9.82D-01 1.78D-01. 149 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 1.14D-03 2.85D-03. 92 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 1.91D-07 2.90D-05. 13 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 1.73D-11 3.53D-07. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 4.49D-15 7.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 707 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.540 -25.950 262.025 -16.308 1.723 161.158 526.391 -31.084 542.278 -35.887 1.499 268.983 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5538.200S Fri Dec 1 03:10:31 2017 -100.70451 -18.80116 -18.79688 -18.75303 -10.02630 -9.99194 -9.97011 -9.94712 -9.94278 -9.94089 -9.93940 -9.93354 -9.92872 -9.92851 -9.92785 -9.92734 -9.92684 -9.92655 -9.89355 -9.89272 -9.88728 -9.88545 -9.88479 -9.88338 -9.87693 -9.18350 -7.00934 -6.99543 -6.99522 -0.99868 -0.98582 -0.92154 -0.82017 -0.79982 -0.76864 -0.73706 -0.72937 -0.71018 -0.69650 -0.69164 -0.67478 -0.66961 -0.63648 -0.60373 -0.59506 -0.57239 -0.56437 -0.54794 -0.53786 -0.51487 -0.51061 -0.50817 -0.49732 -0.48073 -0.46133 -0.45378 -0.43290 -0.42674 -0.42322 -0.42039 -0.41116 -0.40288 -0.39806 -0.39498 -0.39270 -0.38276 -0.37896 -0.37507 -0.36507 -0.35847 -0.35487 -0.35197 -0.34479 -0.34211 -0.33295 -0.32935 -0.32692 -0.32187 -0.31781 -0.31461 -0.31102 -0.29734 -0.29086 -0.28496 -0.27729 -0.27668 -0.27571 -0.27140 -0.27039 -0.26737 -0.26106 -0.24839 -0.24345 -0.23454 -0.21890 -0.20487 -0.08986 -0.07110 -0.06207 -0.03497 -0.01686 -0.00170 0.04727 0.05612 0.07332 0.08357 0.08467 0.09144 0.09326 0.09899 0.10222 0.10757 0.11797 0.11859 0.12477 0.12594 0.13030 0.13579 0.13822 0.14541 0.15265 0.15503 0.15683 0.16164 0.16329 0.17005 0.17383 0.17741 0.18046 0.18184 0.19007 0.19198 0.19465 0.19675 0.19856 0.19908 0.20844 0.21730 0.21778 0.22035 0.23187 0.23333 0.24010 0.24277 0.24467 0.24547 0.25277 0.25599 0.25735 0.26575 0.27426 0.27940 0.28139 0.28585 0.30178 0.30584 0.30634 0.30783 0.31022 0.31516 0.31658 0.32040 0.32698 0.33578 0.33744 0.34348 0.35222 0.35409 0.35868 0.35983 0.36323 0.36713 0.36976 0.37254 0.37723 0.38046 0.38608 0.38932 0.39111 0.39638 0.39856 0.40765 0.41330 0.42004 0.42805 0.43780 0.44433 0.44723 0.45015 0.45767 0.46769 0.47393 0.47574 0.48945 0.49577 0.49681 0.50270 0.51193 0.51946 0.52997 0.53502 0.54095 0.54617 0.55444 0.56224 0.56801 0.59042 0.59594 0.60798 0.61854 0.62233 0.63292 0.64212 0.66704 0.68238 0.68867 0.69361 0.71562 0.72691 0.73782 0.75305 0.77638 0.78868 0.79788 0.80853 0.84168 0.85095 0.85779 0.87216 0.88152 0.89106 0.89901 0.90770 0.92385 0.92536 0.93487 0.95180 0.97020 0.97873 0.98228 0.98737 0.99723 0.99994 1.00735 1.01363 1.02362 1.03169 1.03903 1.05214 1.08400 1.08700 1.09748 1.11171 1.11515 1.12029 1.13731 1.13945 1.14995 1.15864 1.16699 1.17335 1.18056 1.18632 1.18707 1.19666 1.22512 1.23811 1.25963 1.28913 1.29992 1.33311 1.34603 1.41116 1.41369 1.47376 1.52352 1.70394 1.73360 1.77189 5.87556 5.90871 5.91029 8.82509 22.24521 22.40710 22.47998 22.49273 22.52600 22.53455 22.54018 22.57896 22.58521 22.61163 22.61459 22.64539 22.64723 22.65492 22.66852 22.68118 22.68684 22.69052 22.69640 22.75397 22.77598 41.51686 41.52924 41.56227 217.72959 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 Cl O O O 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 -0.062763 -0.291486 -0.358220 -0.213151 -0.381066 -0.371346 -0.374560 -0.353204 -0.378370 -0.356268 -0.311112 -0.696158 0.140375 0.162188 0.251321 -0.040475 0.244934 -0.291945 -0.360361 -0.119179 -0.390989 -0.438343 -0.222004 -0.218099 -0.234871 0.193742 0.198122 0.189089 0.191447 0.201102 0.190906 0.189106 0.188012 0.232795 0.206511 0.195485 0.194544 0.230739 0.224359 0.210183 0.215278 0.209656 0.300889 0.276664 0.253200 0.292428 0.233328 0.235863 0.374715 0.236988 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 Cl O O O C C C C C C C C C C C C C C C C C C C C C -0.062763 -0.291486 0.016495 -0.213151 0.010798 0.009190 0.017449 0.023914 0.060935 0.033761 0.143985 -0.061041 0.140375 0.162188 0.251321 -0.040475 0.244934 0.008944 -0.083696 -0.119179 -0.137789 -0.145914 0.011324 0.017764 0.002117 0.00000 8.35578771e-01 -3.91697689e-01 -1.09307521e-01 3.59540137e+02 -2.59499524e+01 2.62025323e+02 -1.63080197e+01 1.72309665e+00 1.61158161e+02 -15.6287 -3.8010 -0.0013 -0.0006 0.0012 3.5149 9.0151 14.5204 18.6366 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.8659 12.9868 18.4092 33.8929 41.5017 49.4261 60.9018 68.7438 73.5073 83.7585 96.2194 116.8044 125.5526 137.1013 140.2063 145.6148 163.9077 201.9964 212.5527 234.3438 252.5398 270.6886 291.7820 296.7809 312.0115 337.3968 352.1478 374.4729 402.2920 408.2126 417.4683 447.1829 463.7421 507.8361 509.4527 536.4741 569.9993 598.5995 616.0392 626.8447 671.3052 700.9192 711.5735 720.7059 730.2903 733.1709 754.4919 765.3780 785.9545 789.2310 808.8829 829.6540 864.1931 864.4995 888.1261 889.9665 916.0498 926.0065 935.9126 941.0516 985.0076 989.6027 990.9825 1002.2913 1009.6079 1013.4249 1021.6376 1036.4796 1046.0211 1071.8995 1076.5181 1080.2382 1082.2774 1102.6712 1111.4054 1122.5267 1166.1284 1176.2254 1191.1791 1194.8678 1199.3421 1218.2903 1222.9360 1230.9187 1263.1263 1267.4314 1273.7672 1278.9549 1288.3907 1293.9352 1295.9945 1299.0218 1305.5902 1315.1831 1339.0309 1354.1087 1356.8953 1365.2981 1371.8306 1375.0451 1389.8660 1406.9002 1428.8658 1450.8473 1453.1487 1460.9665 1461.8153 1466.3693 1470.7166 1477.6733 1478.1089 1484.6220 1487.1487 1488.3752 1573.6628 1584.7372 1600.5673 1610.3941 1633.2401 2951.0694 2953.3875 2956.0100 2963.0327 2968.4016 2971.7526 2985.3457 2989.2768 2994.7363 3006.4301 3019.8773 3023.2763 3037.9363 3053.0984 3068.2366 3070.4510 3098.5233 3124.9438 3130.6686 3142.2040 3152.6602 3163.4678 3168.7320 3196.6217 3460.3955 2.9936 3.7279 3.4490 3.3782 4.0979 5.0172 4.4853 4.9006 5.0045 1.7141 3.1147 4.5412 7.1283 1.9860 2.6087 3.6155 4.2144 5.9058 5.3640 1.1151 4.9724 5.2062 3.4128 5.0721 5.2115 4.9240 11.8656 6.7445 2.7093 7.7122 3.5777 3.5916 3.6889 1.7683 3.5725 1.9027 4.0876 5.1181 6.5037 6.0519 6.3104 6.7989 1.9363 1.0659 1.0942 4.3772 1.1674 2.2250 3.4815 1.7984 2.3791 6.5711 1.2512 1.2824 1.9280 1.4478 1.4953 4.4991 1.4149 1.2478 2.2727 2.2426 4.5278 1.3032 1.1490 4.2339 3.6856 2.6468 3.2581 2.7595 2.4625 2.1697 1.6841 2.0406 2.3446 2.8012 1.7896 1.0548 1.6519 1.1325 2.2614 1.2980 2.0447 1.3868 1.2866 1.2485 1.7434 1.0263 1.0980 1.1323 2.8706 1.1514 1.3043 1.4480 1.4095 1.6483 1.6009 3.6253 1.4125 5.9236 1.2171 4.0760 2.7777 2.0881 1.3488 1.0725 1.0749 1.0681 1.0798 1.0676 1.0541 1.0872 2.5194 1.0936 6.1925 6.5783 7.3110 6.0361 10.5263 1.0587 1.0586 1.0591 1.0592 1.0584 1.0367 1.0957 1.0631 1.0962 1.1016 1.0575 1.1040 1.1044 1.1036 1.1007 1.0993 1.1083 1.0870 1.0869 1.0918 1.0963 1.0928 1.1016 1.0927 1.0651 0.0001 0.0004 0.0007 0.0023 0.0042 0.0072 0.0098 0.0136 0.0159 0.0071 0.0170 0.0365 0.0662 0.0220 0.0302 0.0452 0.0667 0.1420 0.1428 0.0361 0.1868 0.2248 0.1712 0.2632 0.2989 0.3303 0.8669 0.5572 0.2583 0.7572 0.3674 0.4232 0.4674 0.2687 0.5463 0.3226 0.7825 1.0805 1.4542 1.4011 1.6755 1.9680 0.5776 0.3262 0.3438 1.3863 0.3915 0.7680 1.2671 0.6600 0.9171 2.6649 0.5505 0.5647 0.8960 0.6756 0.7393 2.2730 0.7302 0.6511 1.2992 1.2940 2.6198 0.7713 0.6900 2.5620 2.2665 1.6753 2.1004 1.8680 1.6814 1.4917 1.1622 1.4618 1.7064 2.0797 1.4338 0.8598 1.3809 0.9526 1.9166 1.1350 1.8017 1.2380 1.2094 1.1816 1.6666 0.9891 1.0738 1.1169 2.8408 1.1448 1.3100 1.4756 1.4890 1.7807 1.7366 3.9815 1.5661 6.5988 1.3852 4.7535 3.3413 2.5896 1.6782 1.3488 1.3534 1.3531 1.3762 1.3735 1.3569 1.4118 3.2829 1.4273 9.0353 9.7337 11.0350 9.2230 16.5435 5.4324 5.4402 5.4524 5.4790 5.4949 5.3942 5.7536 5.5972 5.7923 5.8663 5.6824 5.9451 6.0052 6.0608 6.1049 6.1061 6.2692 6.2542 6.2763 6.3512 6.4200 6.4434 6.5170 6.5784 7.5142 0.0670 0.1449 0.8045 0.5947 0.4527 0.5106 0.1132 0.1401 0.1622 0.0477 0.0630 0.5097 0.2192 0.1004 0.0081 0.1817 0.6124 0.7468 1.5513 0.0020 1.7434 0.2956 1.1584 4.3568 3.7398 13.7395 1.7045 1.3023 2.7331 0.7266 2.8151 2.9069 4.0488 56.7806 0.6301 85.6549 1.2113 13.8756 2.6445 14.5688 47.0375 3.3020 35.2401 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