Gaussian 09 GINC-KIMIK2021 CBGUSER 000216746 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 294.2447999999998 0 1 AuxInfo=1/0/N:24,22,23,18,16,12,20,21,15,13,19,9,6,7,4,5,14,8,17,11,10,3,2,1/E:(2,3)(7,8)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,19.3,20.3,21.3,22.1/rA:49NNN1CCCCCCC3C3CC3CC3C3C3C3C2C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s2s5;s1;s2;s8;s10;s9;s10;s11;s11;s13;s14;s15s16;s3s12;s17;s17;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s14;s14;s15;s16;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19609.inp" -scrdir="/scratch/" chk=000216746.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 000216746 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 20 20 21 21 22 22 23 23 24 4 5 8 6 7 9 19 6 25 26 7 27 28 29 30 31 32 10 33 34 12 35 36 11 13 14 15 19 37 38 16 39 17 40 41 18 42 18 43 20 21 44 22 45 23 46 24 47 24 48 49 1.5002 1.5011 1.5031 1.5009 1.5002 1.4974 1.1559 1.5404 1.1127 1.1134 1.5424 1.1121 1.1105 1.1104 1.1124 1.1122 1.1109 1.5116 1.1158 1.1119 1.5446 1.1111 1.1123 1.408 1.405 1.5078 1.4051 1.4509 1.118 1.1148 1.395 1.0921 1.507 1.1138 1.1112 1.3954 1.0887 1.3984 1.088 1.404 1.4033 1.0882 1.3964 1.0896 1.398 1.0876 1.399 1.089 1.3979 1.089 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 4 4 5 6 6 7 1 1 1 6 6 25 1 1 1 7 7 27 2 2 2 4 4 29 2 2 2 5 5 31 1 1 1 10 10 33 2 2 2 12 12 35 8 8 11 10 10 14 9 9 9 19 19 37 10 10 16 11 11 11 17 17 40 11 11 18 13 13 18 14 14 20 15 15 16 17 17 22 17 17 23 20 20 24 21 21 24 22 22 23 1 1 1 2 2 2 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 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 5 8 8 7 9 9 6 25 26 25 26 26 7 27 28 27 28 28 4 29 30 29 30 30 5 31 32 31 32 32 10 33 34 33 34 34 12 35 36 35 36 36 11 13 13 14 15 15 19 37 38 37 38 38 16 39 39 17 40 41 40 41 41 18 42 42 18 43 43 20 21 21 16 44 44 22 45 45 23 46 46 24 47 47 24 48 48 23 49 49 109.3809 110.9198 110.1882 109.772 111.2152 111.1349 109.3037 108.2187 112.9396 109.4543 109.9765 106.8642 109.0713 112.965 108.5008 109.5734 109.1083 107.5469 109.5393 108.3972 112.6831 109.1697 109.5577 107.4149 109.2372 112.8038 108.4024 109.5309 109.1403 107.6538 110.0531 107.8578 112.5194 108.29 111.6031 106.2921 107.2823 113.7136 110.0817 110.2043 109.1504 106.3633 122.4187 118.1978 119.3745 122.2277 119.3587 118.4136 111.2675 109.3515 110.4178 110.4462 110.2781 104.8924 120.8428 118.9808 120.1698 112.6071 110.5247 109.5799 108.3643 111.1543 104.286 120.78 119.7388 119.4811 119.7679 120.0695 120.1625 120.3758 120.0841 119.5326 119.8743 120.0197 120.1059 120.1318 119.7727 120.0948 120.0681 120.3257 119.6057 120.2506 119.8208 119.9285 120.2849 119.7752 119.9399 119.7313 120.1335 120.135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A91 A92 3 3 19 19 12 12 36 36 -1 -2 180.1176 estimate D2E/DX2|estimate D2E/DX2 180.1029 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 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 7 7 7 9 9 9 6 6 6 9 9 9 6 6 6 7 7 7 1 1 1 25 25 25 26 26 26 1 1 1 27 27 27 28 28 28 1 1 33 33 34 34 2 2 2 35 35 35 36 36 36 8 8 13 13 8 8 11 11 10 10 10 15 15 15 10 10 14 14 10 10 39 39 11 11 40 40 41 41 11 11 42 42 13 13 43 43 14 14 21 21 14 14 20 20 17 17 45 45 17 17 46 46 20 20 47 47 21 21 48 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 6 25 26 6 25 26 7 27 28 7 27 28 10 33 34 10 33 34 4 29 30 4 29 30 5 31 32 5 31 32 12 35 36 12 35 36 2 29 30 2 29 30 2 29 30 2 31 32 2 31 32 2 31 32 11 13 11 13 11 13 19 37 38 19 37 38 19 37 38 14 15 14 15 16 39 16 39 17 40 41 17 40 41 18 42 18 42 18 43 18 43 20 21 20 21 20 21 16 44 16 44 15 44 15 44 22 45 22 45 23 46 23 46 24 47 24 47 24 48 24 48 23 49 23 49 22 49 22 49 -60.5911 -179.7221 62.1821 177.6649 58.5339 -59.5619 60.9975 -61.1082 179.7433 -176.8189 61.0755 -58.0731 -67.9617 174.0953 57.182 170.7681 52.8251 -64.0882 -59.5591 -178.5871 62.671 177.0363 58.0084 -60.7336 59.9226 -62.1389 178.7445 -176.6258 61.3128 -57.8038 -87.7105 34.411 153.634 149.6673 -88.2112 31.0118 59.6836 178.2335 -64.3949 178.0462 -63.4039 53.9677 -64.8396 53.7103 171.0819 -60.4958 63.5148 -178.8576 63.6341 -172.3553 -54.7277 -178.8614 -54.8508 62.7767 127.0563 -54.0422 -115.2681 63.6334 1.3902 -179.7083 -175.8117 -53.5354 61.3869 59.9045 -177.8193 -62.8969 -56.5563 65.72 -179.3577 -1.4777 178.4398 179.6333 -0.4492 -178.6131 2.3187 0.3228 -178.7454 -73.5727 165.0744 50.6922 106.509 -14.8438 -129.226 0.202 -179.8826 -179.8774 0.0381 0.059 -179.9257 179.1162 -0.8686 -47.42 133.5782 75.1552 -103.8466 -170.8128 10.1854 0.1806 -179.9078 -179.7351 0.1766 -0.3111 179.7773 179.6737 -0.2379 -179.2461 1.0414 -0.2388 -179.9513 179.2778 -0.4565 0.2675 -179.4667 0.026 179.9169 179.7376 -0.3715 -0.084 179.9209 179.6522 -0.3429 0.1589 -179.9995 -179.7319 0.1096 -0.1299 -179.9714 179.8652 0.0236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 282 294 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 16514 LenP2D= 51507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.38D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00206 0.00389 0.00485 0.00562 0.00642 0.00713 0.00751 0.00760 0.01321 0.01466 0.01498 0.01774 0.02034 0.02051 0.02071 0.02077 0.02089 0.02097 0.02105 0.02111 0.02115 0.02118 0.02121 0.02133 0.02137 0.02169 0.02244 0.02380 0.02547 0.04103 0.04452 0.04623 0.04663 0.04736 0.04884 0.05295 0.05345 0.05396 0.05585 0.05801 0.06034 0.06064 0.06166 0.06323 0.06487 0.07347 0.07576 0.08631 0.08815 0.08892 0.08918 0.08955 0.09066 0.09550 0.10044 0.10394 0.12543 0.12617 0.13324 0.13774 0.14557 0.15891 0.15934 0.15950 0.15995 0.15999 0.16000 0.16000 0.16001 0.16012 0.16042 0.16083 0.16227 0.17140 0.19021 0.20220 0.21992 0.21998 0.22010 0.22243 0.22492 0.23108 0.23300 0.23517 0.23923 0.24496 0.24787 0.25078 0.27211 0.27611 0.28270 0.28596 0.29073 0.29958 0.31224 0.31450 0.31637 0.31724 0.31971 0.32119 0.32162 0.32201 0.32286 0.32334 0.32352 0.32374 0.32375 0.32446 0.32485 0.32503 0.32512 0.32587 0.32595 0.32694 0.32812 0.33519 0.33590 0.34645 0.34887 0.34929 0.34948 0.34983 0.35037 0.35069 0.35100 0.35450 0.38037 0.41445 0.41630 0.41636 0.42692 0.44992 0.45232 0.45479 0.45771 0.45829 0.45926 0.46236 0.52709 1.27236 RFO step: Lambda=-1.52408495D-08. 1 2 3 0.00214932 0.00000162 0.00000000 0.00000046 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.80584 2.80083 2.80468 2.80980 2.80893 2.79108 2.25567 2.90250 2.08710 2.11356 2.90553 2.11546 2.09079 2.08881 2.11501 2.11424 2.08985 2.89124 2.09723 2.10740 2.94077 2.11227 2.08845 2.69619 2.67792 2.88853 2.68119 2.78091 2.08901 2.09003 2.66709 2.07055 2.89903 2.09457 2.09228 2.66852 2.07380 2.67019 2.07116 2.68052 2.68067 2.07077 2.67039 2.07148 2.67080 2.07443 2.67294 2.07160 2.67204 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2.25566 2.90252 2.08710 2.11355 2.90557 2.11546 2.09080 2.08883 2.11502 2.11424 2.08986 2.89123 2.09725 2.10742 2.94081 2.11229 2.08846 2.69621 2.67791 2.88859 2.68120 2.78090 2.08901 2.09004 2.66710 2.07056 2.89907 2.09456 2.09229 2.66854 2.07380 2.67019 2.07117 2.68053 2.68067 2.07077 2.67039 2.07148 2.67083 2.07443 2.67296 2.07161 2.67204 2.07125 2.07073 1.92369 1.95907 1.96501 1.92426 1.97936 1.96584 1.92529 1.89771 1.94047 1.91267 1.90444 1.88265 1.92279 1.94987 1.90010 1.89533 1.90734 1.88775 1.92910 1.91032 1.93735 1.89934 1.90293 1.88386 1.92606 1.94785 1.89614 1.89515 1.90876 1.88926 1.97099 1.86899 1.93939 1.89457 1.92337 1.86191 1.93406 1.96808 1.89213 1.90739 1.89054 1.86894 2.12634 2.07436 2.08137 2.13530 2.07339 2.07446 1.96078 1.89452 1.92953 1.91434 1.89403 1.86841 2.11808 2.05256 2.11250 2.00678 1.88519 1.93327 1.88961 1.89626 1.84539 2.12271 2.07335 2.08712 2.08751 2.09608 2.09958 2.11415 2.10032 2.06819 2.08331 2.09686 2.10302 2.10706 2.08276 2.09333 2.11095 2.08399 2.08825 2.09985 2.09011 2.09323 2.09594 2.09235 2.09489 2.08438 2.09982 2.09899 3.12459 3.13782 -1.01522 -3.11306 1.10000 3.06254 0.96470 -1.10543 1.02025 -1.08801 3.11151 -3.06085 1.11407 -0.96959 -1.25490 2.94378 0.91672 2.84539 0.76089 -1.26618 -1.00005 -3.09176 1.11375 3.06040 0.96870 -1.10898 1.00475 -1.10417 3.09728 -3.04824 1.12603 -0.95571 -1.35044 0.79399 2.86022 2.73191 -1.40685 0.65938 1.00550 3.10379 -1.12861 3.09431 -1.09058 0.96020 -1.13104 0.96725 3.01803 -1.01677 1.12334 -3.10167 1.12388 -3.01919 -0.96102 -3.10364 -0.96353 1.09464 2.58791 -0.60493 -1.62560 1.46474 0.40756 -2.78528 -3.09790 -0.97786 1.06659 1.00609 3.12613 -1.11260 -1.02442 1.09562 3.14008 -0.06374 3.08758 3.12930 -0.00257 -3.09226 0.05928 -0.00057 -3.13222 -1.24495 2.92630 0.91294 1.88691 -0.22502 -2.23839 0.00231 -3.13818 -3.12990 0.01279 0.00405 3.14074 3.13536 -0.01114 -0.67301 2.50396 1.43651 -1.66971 -2.85041 0.32656 0.00114 -3.14009 -3.14157 0.00039 -0.00429 3.13694 -3.14096 0.00026 -3.10432 0.04640 0.00254 -3.12993 3.10345 -0.03562 -0.00369 3.14043 -0.00069 3.13999 3.13172 -0.01078 0.00300 3.14156 -3.14112 -0.00257 -0.00007 -3.14128 -3.14075 0.00122 -0.00107 3.14014 -3.13963 0.00159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.009208 0.002149 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.189131e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 20 20 21 21 22 22 23 23 24 4 5 8 6 7 9 19 6 25 26 7 27 28 29 30 31 32 10 33 34 12 35 36 11 13 14 15 19 37 38 16 39 17 40 41 18 42 18 43 20 21 44 22 45 23 46 24 47 24 48 49 1.4848 1.4821 1.4842 1.4869 1.4864 1.477 1.1936 1.5359 1.1044 1.1184 1.5375 1.1195 1.1064 1.1053 1.1192 1.1188 1.1059 1.53 1.1098 1.1152 1.5562 1.1178 1.1052 1.4268 1.4171 1.5285 1.4188 1.4716 1.1055 1.106 1.4114 1.0957 1.5341 1.1084 1.1072 1.4121 1.0974 1.413 1.096 1.4185 1.4185 1.0958 1.4131 1.0962 1.4133 1.0977 1.4145 1.0962 1.414 1.0961 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 4 4 5 6 6 7 1 1 1 6 6 25 1 1 1 7 7 27 2 2 2 4 4 29 2 2 2 5 5 31 1 1 1 10 10 33 2 2 2 12 12 35 8 8 11 10 10 14 9 9 9 19 19 37 10 10 16 11 11 11 17 17 40 11 11 18 13 13 18 14 14 20 15 15 16 17 17 22 17 17 23 20 20 24 21 21 24 22 22 23 1 1 1 2 2 2 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 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 5 8 8 7 9 9 6 25 26 25 26 26 7 27 28 27 28 28 4 29 30 29 30 30 5 31 32 31 32 32 10 33 34 33 34 34 12 35 36 35 36 36 11 13 13 14 15 15 19 37 38 37 38 38 16 39 39 17 40 41 40 41 41 18 42 42 18 43 43 20 21 21 16 44 44 22 45 45 23 46 46 24 47 47 24 48 48 23 49 49 110.2157 112.2459 112.5848 110.2471 113.4042 112.6193 110.3099 108.7304 111.1798 109.5909 109.1169 107.8671 110.1666 111.7171 108.8663 108.5961 109.2843 108.1614 110.5271 109.4509 110.9998 108.8262 109.0302 107.9419 110.3561 111.6007 108.6371 108.5859 109.3659 108.2491 112.9236 107.0829 111.1149 108.5546 110.2061 106.6828 110.8106 112.7612 108.4053 109.2918 108.319 107.0878 121.8389 118.8442 119.2527 122.3404 118.7967 118.8605 112.3464 108.5451 110.5564 109.6824 108.5167 107.0556 121.3579 117.6043 121.0352 114.975 108.0172 110.769 108.2676 108.6495 105.7317 121.6225 118.7942 119.5833 119.605 120.0967 120.2977 121.1339 120.3379 118.4981 119.3648 120.1398 120.4955 120.726 119.334 119.9379 120.9484 119.4031 119.6484 120.312 119.7538 119.9342 120.089 119.8832 120.0275 119.4262 120.3117 120.2622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A91 3 19 12 36 -1 179.0279 -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 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 7 7 7 9 9 9 6 6 6 9 9 9 6 6 6 7 7 7 1 1 1 25 25 25 26 26 26 1 1 1 27 27 27 28 28 28 1 1 33 33 34 34 2 2 2 35 35 35 36 36 36 8 8 13 13 8 8 11 11 10 10 10 15 15 15 10 10 14 14 10 10 39 39 11 11 40 40 41 41 11 11 42 42 13 13 43 43 14 14 21 21 14 14 20 20 17 17 45 45 17 17 46 46 20 20 47 47 21 21 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 6 25 26 6 25 26 7 27 28 7 27 28 10 33 34 10 33 34 4 29 30 4 29 30 5 31 32 5 31 32 12 35 36 12 35 36 2 29 30 2 29 30 2 29 30 2 31 32 2 31 32 2 31 32 11 13 11 13 11 13 19 37 38 19 37 38 19 37 38 14 15 14 15 16 39 16 39 17 40 41 17 40 41 18 42 18 42 18 43 18 43 20 21 20 21 20 21 16 44 16 44 15 44 15 44 22 45 22 45 23 46 23 46 24 47 24 47 24 48 24 48 23 49 23 49 22 49 22 -58.1757 -178.3754 63.0164 175.4688 55.2691 -63.339 58.4594 -62.3348 178.281 -175.3757 63.8301 -55.554 -71.8854 168.6817 52.5388 163.0508 43.6179 -72.525 -57.3036 -177.1491 63.8055 175.3711 55.5256 -63.5198 57.5704 -63.2627 177.4641 -174.6705 64.4964 -54.7768 -77.3634 45.5078 163.896 156.5607 -80.568 37.8202 57.6209 177.8414 -64.6504 177.3015 -62.478 55.0302 -64.7919 55.4286 172.9368 -58.2597 64.3576 -177.7129 64.3882 -172.9945 -55.065 -177.8279 -55.2106 62.7189 148.1601 -34.7779 -93.2602 83.8018 23.2404 -159.6975 -177.4824 -56.0157 61.1268 57.6588 179.1254 -63.7321 -58.6897 62.777 179.9195 -3.6595 176.9066 179.2901 -0.1438 -177.1731 3.4088 -0.0338 -179.4519 -71.3412 167.6537 52.2954 108.0924 -12.9126 -128.271 0.1296 -179.8074 -179.3243 0.7387 0.2296 179.949 179.6278 -0.6528 -38.541 143.4851 82.3272 -95.6467 -163.2951 18.731 0.0645 -179.9138 -179.999 0.0228 -0.2424 179.7358 -179.9613 0.0169 -177.863 2.6591 0.1473 -179.3306 177.8146 -2.0441 -0.212 179.9293 -0.0411 179.9085 179.4337 -0.6167 0.1703 179.9972 -179.9714 -0.1444 -0.0045 -179.9831 -179.954 0.0674 -0.0592 179.9194 -179.886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.2447999999998 AuxInfo=1/0/N:24,22,23,18,16,12,20,21,15,13,19,9,6,7,4,5,14,8,17,11,10,3,2,1/E:(2,3)(7,8)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,19.3,20.3,21.3,22.1/rA:49NNN1CCCCCCC3C3CC3CC3C3C3C3C2C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s2s5;s1;s2;s8;s10;s9;s10;s11;s11;s13;s14;s15s16;s3s12;s17;s17;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s14;s14;s15;s16;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.902863 0.000000 7.716287 4.847179 0.000000 1.500233 2.484338 6.975501 0.000000 1.501113 2.480861 7.213599 2.449222 0.000000 2.480209 1.500871 5.567969 1.540403 2.895684 0.000000 2.479026 1.500226 5.867615 2.896923 1.542449 2.454925 0.000000 1.503117 4.302078 9.125440 2.473949 2.463748 3.827106 3.819951 0.000000 4.300778 1.497366 3.479994 3.827042 3.824441 2.474111 2.472392 5.751440 0.000000 2.470328 5.232077 9.906615 3.004262 3.794677 4.363123 4.939540 1.511613 6.599079 0.000000 3.628759 6.177698 10.710535 3.759979 4.914074 5.205532 6.092693 2.559216 7.558829 1.408027 0.000000 5.277638 2.449937 2.606778 4.464903 4.858264 3.196074 3.732541 6.617906 1.544627 7.437692 8.195564 0.000000 2.952083 5.571151 10.086488 3.582721 4.302896 4.610165 5.185362 2.503245 6.773907 1.405037 2.428471 7.780484 0.000000 4.163412 6.436274 10.878032 4.112705 5.187972 5.629963 6.461092 3.022684 7.869621 2.553515 1.507819 8.296883 3.829770 0.000000 4.766217 7.242458 11.605261 4.795616 6.150108 6.105106 7.218158 3.834665 8.535849 2.428342 1.405115 9.170070 2.786128 2.502822 0.000000 4.275303 6.731007 11.029247 4.657788 5.672899 5.606306 6.470245 3.799243 7.848009 2.435172 2.811070 8.798010 1.395037 4.318123 2.418035 0.000000 4.059791 5.720390 9.828991 3.522320 4.983056 4.919653 6.058264 3.369120 7.082146 3.235919 2.508286 7.271452 4.503090 1.506990 3.468989 5.097259 0.000000 5.030663 7.488044 11.756800 5.177415 6.470909 6.283977 7.384187 4.320148 8.669103 2.809692 2.434838 9.447591 2.416380 3.797733 1.395448 1.398430 4.674039 0.000000 6.618579 3.749274 1.155918 5.851527 6.143623 4.483627 4.863684 8.005284 2.473182 8.801565 9.589001 1.450862 9.043134 9.731746 10.514963 10.016827 8.691432 10.715499 0.000000 4.460107 5.747183 9.461355 3.536981 5.541949 4.695512 6.350716 4.117299 6.950938 3.712343 2.990653 7.017135 4.704342 2.526291 3.550716 5.076198 1.404024 4.582438 8.365581 0.000000 4.302412 5.526657 9.471613 3.780582 4.822383 5.059332 5.886871 3.744141 6.876929 4.128176 3.677809 6.916890 5.468630 2.521942 4.793550 6.267600 1.403251 5.983909 8.335104 2.425427 0.000000 5.024886 5.581236 8.697594 3.803823 5.910679 4.613032 6.469407 5.011271 6.605069 4.852683 4.328151 6.375511 5.785800 3.809032 4.900968 6.221776 2.426833 5.829470 7.645682 1.396380 2.796720 0.000000 4.885688 5.353452 8.707138 4.030168 5.243542 4.981011 6.015319 4.710649 6.526144 5.177424 4.828060 6.263759 6.421525 3.807031 5.862755 7.224813 2.426766 6.982965 7.610840 2.795778 1.397974 2.418917 0.000000 5.220573 5.381177 8.291393 4.042599 5.774066 4.759922 6.307169 5.268781 6.383157 5.485694 5.094347 5.967926 6.562006 4.312927 5.911167 7.208415 2.806005 6.921285 7.237913 2.423954 2.424750 1.399038 1.397881 0.000000 2.129025 3.448239 7.641494 1.112745 3.408918 2.180094 3.892865 2.688236 4.644465 2.607078 3.153979 5.216630 3.074766 3.715382 3.967001 3.906414 3.205047 4.292452 6.548685 2.928525 3.854427 3.381411 4.206484 4.000393 0.000000 2.189193 2.776131 7.055165 1.113438 2.760023 2.187347 3.348240 2.769373 4.140328 3.453960 3.913070 4.462320 4.341372 3.839858 5.058609 5.393740 2.952905 5.699671 5.903865 3.104843 2.886158 3.187680 2.974790 3.126214 1.787963 0.000000 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3.894435 4.476149 2.939793 2.526272 2.722111 3.198927 4.785834 4.681940 4.773943 4.957011 1.784909 0.000000 4.605564 2.169862 3.601818 4.157524 4.327649 2.683885 2.938950 6.086449 1.117765 6.806300 8.078396 2.195559 6.519614 8.776870 8.928933 7.559013 8.421813 8.714069 2.757600 8.194652 8.713023 8.277316 8.793748 8.581133 4.796291 4.681434 4.829173 5.049438 2.906421 2.539639 2.836153 3.294194 6.555168 6.536104 0.000000 4.800116 2.105609 3.592970 4.584056 3.990680 3.398638 2.541181 6.211145 1.105162 7.263829 8.521755 2.173527 7.252211 8.981036 9.573209 8.470759 8.575597 9.564320 2.745129 8.573283 8.592438 8.597791 8.619070 8.622331 5.497997 4.817230 4.211597 4.626894 3.751871 3.686057 2.880030 2.272401 6.511075 6.500038 1.787943 0.000000 5.384549 2.702604 3.212711 4.567155 4.867427 3.540987 3.926376 6.622208 2.176705 7.630987 8.627573 1.105459 7.888913 8.821182 9.702286 9.055539 8.010887 9.906208 2.117415 7.785707 7.855377 7.410710 7.486181 7.254747 5.377651 4.316905 4.634847 5.815250 3.223420 4.309096 4.657717 3.907388 7.207602 6.547909 3.099616 2.505752 0.000000 5.238995 2.774000 3.198438 4.154996 5.174577 2.882404 4.226384 6.529296 2.203095 7.222047 8.209521 1.105996 7.253173 8.625581 9.088123 8.240634 7.848200 9.114317 2.102994 7.363572 7.983543 7.021254 7.672112 7.184757 4.672854 4.167678 5.219522 6.188826 2.182582 3.413258 4.671244 4.605988 7.275684 6.599068 2.563624 3.098205 1.778331 0.000000 2.523811 4.749125 9.156608 3.209420 3.722457 3.876170 4.306306 2.689229 5.836484 2.155832 3.432847 6.935659 1.095689 4.742286 3.898100 2.187930 5.334988 3.442297 8.132881 5.433018 6.300386 6.452952 7.201530 7.272978 2.913280 4.188211 4.620189 3.829889 4.700593 3.395177 3.894155 5.317111 3.038413 3.728442 5.661510 6.429648 7.327265 6.700267 0.000000 5.469428 8.041742 12.668960 5.718430 6.480265 7.236863 7.854734 4.116045 9.481049 3.462336 2.147804 10.028289 4.595387 1.108398 2.576048 4.812874 2.155922 3.984554 11.485103 3.013079 3.100021 4.283314 4.346418 4.829390 5.270218 5.579939 6.409929 6.626836 7.626816 7.573734 8.185941 8.630539 4.463633 3.702359 9.836544 10.082291 9.873677 9.634061 5.560522 0.000000 4.339936 6.943751 11.731713 4.885881 5.083774 6.404509 6.558125 2.901446 8.418056 2.864329 2.182328 9.087080 4.212711 1.107186 3.316702 4.900227 2.160007 4.541493 10.547333 3.447775 2.636478 4.612349 4.042882 4.855249 4.763138 4.712806 4.943476 5.113138 6.961832 6.819009 6.959342 7.215030 3.017895 2.387705 8.865064 8.876808 8.864664 8.867540 4.947879 1.766317 0.000000 5.885318 8.494286 12.967809 6.064406 7.183827 7.416167 8.357112 4.751863 9.824860 3.440153 2.171934 10.449181 3.900107 2.711578 1.097407 3.432666 3.704022 2.174508 11.832253 3.812601 5.013573 5.154911 6.099547 6.163596 5.300645 6.283733 7.434089 7.336604 7.779185 7.444292 8.419457 9.295422 5.189650 4.816128 9.928760 10.545436 10.530720 9.930654 4.995465 2.287402 3.552158 0.000000 4.918988 7.028676 11.020274 5.256765 6.224569 5.899988 6.773139 4.715517 7.986706 3.455409 3.945007 8.942169 2.178205 5.472708 3.436036 1.096012 6.277916 2.181834 10.058234 6.117728 7.544555 7.259097 8.499758 8.378658 4.527083 6.160035 7.052531 6.306092 6.453450 5.275448 6.276630 7.806310 5.073866 5.583081 7.630443 8.695325 9.440217 8.504689 2.525910 5.885809 5.977391 4.343212 0.000000 6.197916 8.623616 12.803301 6.398870 7.597735 7.412190 8.467523 5.470856 9.759489 3.942674 3.459960 10.521867 3.438599 4.717381 2.179174 2.183773 5.647492 1.095804 11.762858 5.459147 7.032837 6.708799 8.044723 7.909669 5.509896 6.996164 8.170655 7.711011 7.809643 7.068416 8.214466 9.497042 5.884065 5.982242 9.579174 10.525779 10.857444 9.968742 4.357107 4.650344 5.446981 2.504119 2.522021 0.000000 4.835741 6.697929 10.701451 4.272766 6.103286 5.549246 7.059917 4.168118 7.948193 3.437014 2.734641 8.178377 4.196463 2.772315 3.017831 4.391017 2.176498 3.875575 9.560034 1.096178 3.432058 2.178210 3.918528 3.444374 3.472544 4.133481 6.095692 6.707068 5.552530 5.905823 7.406744 7.995411 5.113324 3.827981 8.205993 8.793829 8.157398 7.521478 5.007371 3.098124 3.803156 3.171734 5.306679 4.532836 0.000000 5.132067 7.008495 11.406709 5.275665 5.510298 6.697449 6.888013 4.075473 8.427481 4.595994 4.112473 8.770357 6.008988 2.757278 5.280829 6.858573 2.178608 6.551586 10.223899 3.433998 1.097740 3.915220 2.176573 3.441641 5.389592 4.599921 4.893174 5.785093 7.034793 7.437981 7.609735 7.353850 4.367979 3.029498 9.116591 8.837085 8.284567 8.582285 6.578866 3.245360 2.385739 5.377783 7.932854 7.453786 4.340378 0.000000 6.001359 6.914041 10.075034 4.955314 6.992606 5.889065 7.689047 5.728646 7.954797 5.495370 5.073899 7.702091 6.260674 4.746892 5.521672 6.627984 3.450517 6.291437 8.987433 2.176283 3.913721 1.096246 3.437230 2.179439 4.389314 4.401365 6.709398 7.838828 5.468693 6.519050 8.258909 8.502570 6.756678 5.126408 8.361348 8.845944 7.522754 6.926812 6.828716 5.099026 5.577430 5.600278 7.433682 6.890826 2.504230 5.011458 0.000000 6.236402 7.207497 10.813873 5.836982 6.473116 6.975789 7.522949 5.656510 8.425851 6.283245 5.931106 8.320687 7.593368 4.738767 7.020831 8.466335 3.453386 8.216091 9.683288 3.918421 2.177715 3.437757 1.096056 2.179858 6.018072 4.836290 5.629872 7.057557 6.963870 7.928383 8.433500 7.892679 6.205860 4.555864 9.249522 8.880097 7.652483 8.060197 8.048721 5.192490 4.724676 7.090113 9.487606 9.084793 5.014563 2.502447 4.346080 0.000000 6.621214 7.165523 10.128994 5.700973 7.160740 6.605190 7.907373 6.342385 8.195130 6.644863 6.303149 7.773535 7.704170 5.481037 7.123289 8.383750 3.947523 8.123775 9.047832 3.446354 3.443898 2.183105 2.182147 1.095782 5.603305 4.748197 6.505522 7.996066 6.223291 7.517905 8.740061 8.455410 7.207734 5.423399 8.888244 8.887065 7.247215 7.218877 8.161390 5.901207 5.930076 7.185980 9.292653 8.869472 4.350263 4.347537 2.514539 2.514696 0.000000 0.3165834 0.1218649 0.1010225 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= 279 279 279 279 279 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 16132 LenP2D= 49942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.70D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 278 278 278 278 279 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -977.747206024802 -977.851087394164 -0.103881369363 -978.002684389079 -0.151596994915 -977.256532611179 0.746151777900 -977.993043354053 -0.736510742874 -978.092054402881 -0.099011048828 -978.092136090289 -0.000081687408 -978.092246622428 -0.000110532139 -978.092260723191 -0.000014100764 -978.091942131041 0.000318592151 -978.091942405383 -0.000000274342 -978.091942567218 -0.000000161835 -978.091942988830 -0.000000421612 -978.091943047560 -0.000000058730 -978.091943048845 -0.000000001285 -978.091943049180 -0.000000000334 -978.091943049190 -0.000000000010 -978.091943049224 -0.000000000034 -978.091943049 18 9.735813941839e+02 -6.238014325682e+03 2.303165004608e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.70261726e+00 -2.29169557e-01 -5.96007075e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001358995 0.011637863 -0.012362334 0.006845656 -0.017412373 0.004241112 0.081929025 0.004860860 0.024632128 -0.000083476 -0.007315730 0.007527430 0.001566583 -0.011243350 0.006303150 -0.002503119 0.009971829 -0.004823890 -0.002338314 0.009060303 -0.005491765 0.006033687 -0.006647482 -0.002266353 -0.006302661 0.004312806 -0.009253739 0.002575743 0.001607941 -0.004928823 -0.009581890 0.002488005 -0.001175516 -0.010299033 0.007597266 -0.003292870 0.006892727 -0.004391251 -0.002713474 -0.012004365 -0.000069421 -0.010728912 -0.003552896 0.001343310 0.002199223 0.001975382 -0.008563314 0.004753529 -0.004428825 -0.001280283 -0.006546679 -0.007051505 -0.003595076 0.008685476 -0.069593673 0.000665277 -0.018602866 -0.003510611 -0.002800899 0.003744158 0.000093164 0.001243945 -0.002091122 0.001321422 0.001425487 0.010429099 0.004457936 0.007424711 -0.007968214 0.006624279 0.007447870 0.002730971 0.004057948 -0.000377512 -0.003771729 0.001830962 -0.001131605 -0.002533951 -0.000650481 0.003779399 0.001002108 -0.000300478 0.000981198 0.001827918 -0.001250784 -0.001430124 -0.001631951 0.001470044 -0.003491722 -0.001308828 -0.001133065 -0.001769212 0.002618933 -0.001452484 0.000589688 0.002282456 0.003500970 0.002383582 0.002709965 0.002425758 0.000817932 0.000848776 -0.001792399 -0.001210853 0.001749142 -0.004410295 0.002461446 0.001315925 0.002742711 -0.006540100 0.004358518 0.004535681 -0.002948957 -0.001899350 0.002193521 -0.000107867 -0.001269638 0.002624695 -0.003825253 0.002012940 0.001814687 0.003725839 0.002281696 -0.004331493 0.003534157 0.000156264 0.000620736 -0.004814475 0.002489183 -0.003472906 -0.001730527 0.003816443 -0.001575028 -0.002882848 0.002541114 -0.001842199 -0.001779556 -0.005835547 0.000901779 0.000858466 0.004811468 0.002266517 0.003009883 -0.003111187 0.003519358 0.004130724 0.001539615 0.081929025 0.010387814 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -978.104644060059 -978.104664996015 -0.000020935955 -978.104664935015 0.000000061000 -978.104665087745 -0.000000152730 -978.104665105790 -0.000000018045 -978.104665110179 -0.000000004389 -978.104665110998 -0.000000000819 -978.104665111021 -0.000000000023 -978.104665111002 0.000000000019 -978.104665111 9 9.728913152065e+02 -6.116381932865e+03 2.242665841832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.15941 0.83085 0.83146 0.75762 0.89430 1.17228 0.94083 0.07304 0.35159 0.08477 1.15940 0.83088 0.83048 0.75335 0.89310 1.17319 0.94425 0.05404 0.35973 0.08208 1.16044 0.82963 0.95308 0.74708 1.05029 0.82021 0.83946 0.16668 0.22999 0.22336 1.17431 0.81414 0.73010 0.64464 0.89605 0.87733 0.86721 0.06680 0.15577 0.13461 1.17432 0.81416 0.73157 0.63182 0.84738 0.94075 0.84640 0.05063 0.20205 0.12268 1.17432 0.81414 0.73059 0.64129 0.85122 0.93889 0.84469 0.05184 0.21107 0.12211 1.17434 0.81415 0.73201 0.63203 0.89773 0.87742 0.85500 0.11597 0.16677 0.11505 1.17429 0.81406 0.72506 0.71859 0.79862 0.94505 0.90575 0.04003 0.23297 0.15601 1.17435 0.81422 0.73483 0.62783 0.80961 0.87931 0.93473 0.04757 0.12019 0.18125 1.17439 0.81378 0.75143 0.45304 0.88659 0.86480 0.83046 -0.09758 -0.03708 0.07648 1.17439 0.81388 0.75074 0.43613 0.89503 0.85054 0.83352 -0.15568 0.01973 0.05664 1.17425 0.81419 0.72993 0.63555 0.83064 0.91745 0.94332 0.08637 0.13239 0.17313 1.17437 0.81397 0.75110 0.56390 0.92618 0.85842 0.83195 0.18695 0.13348 0.13573 1.17422 0.81408 0.71671 0.75397 0.91524 0.86127 0.91773 0.24579 0.09793 0.25059 1.17440 0.81402 0.75231 0.54833 0.90651 0.86936 0.83645 0.21262 0.14028 0.16781 1.17441 0.81413 0.75289 0.54211 0.89170 0.87449 0.84062 0.00528 0.18218 0.17351 1.17444 0.81397 0.75724 0.39211 0.78084 0.87077 0.91624 0.13960 -0.06036 -0.28034 1.17441 0.81414 0.75393 0.53339 0.90088 0.86209 0.84282 0.07664 0.09862 0.19355 1.17467 0.81380 0.78731 0.34198 0.93671 0.77743 0.78323 0.11400 0.21214 0.21397 1.17438 0.81401 0.75065 0.56744 0.78848 0.90378 0.92223 0.21051 0.11668 0.14555 1.17439 0.81406 0.75075 0.55309 0.79390 0.89103 0.92797 0.22311 0.10147 0.21037 1.17442 0.81413 0.75542 0.52604 0.78165 0.88670 0.93404 0.20805 0.01540 0.13095 1.17442 0.81414 0.75512 0.52448 0.78289 0.89665 0.92294 0.20881 0.11119 0.03442 1.17442 0.81417 0.75439 0.53809 0.79059 0.90380 0.90871 0.22899 0.14861 -0.01094 0.51439 0.26100 0.50916 0.28554 0.50969 0.30460 0.51523 0.27920 0.51740 0.28642 0.50929 0.29541 0.50994 0.29985 0.51567 0.27671 0.51236 0.26686 0.51339 0.25949 0.51074 0.28616 0.51502 0.25870 0.50192 0.23312 0.50637 0.24256 0.51169 0.21462 0.51078 0.25304 0.51269 0.26304 0.51701 0.24710 0.51627 0.25763 0.51620 0.25672 0.51502 0.23709 0.51659 0.25156 0.51620 0.25809 0.51625 0.25823 0.51592 0.25535 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 N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.096143 -0.080501 -0.020224 -0.360956 -0.361762 -0.380158 -0.380472 -0.510429 -0.323887 0.283681 0.325080 -0.437212 -0.376051 -0.747530 -0.422071 -0.251308 0.495478 -0.250473 -0.155254 -0.393708 -0.440123 -0.226802 -0.225062 -0.250822 0.224608 0.205300 0.185712 0.205570 0.196184 0.195295 0.190207 0.207622 0.220784 0.227119 0.203098 0.226274 0.264962 0.251066 0.273689 0.236178 0.224277 0.235884 0.226100 0.227071 0.247891 0.231858 0.225715 0.225517 0.228726 0.00000 -1.68908443e+00 1.74524598e-02 -6.03761498e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2932 0.0444 -1.5346 4.5595 -193.1538 -139.5535 -134.7026 -2.6072 -11.1935 -1.5244 -37.3505 16.2498 21.1007 -2.6072 -11.1935 -1.5244 -554.8790 28.3045 1.6474 19.2081 -42.8605 -87.8749 -26.0685 2.6078 16.2682 15.6909 -14909.5836 -3327.4890 -1170.6875 -66.3113 -974.6355 131.0070 -2.2154 -64.1742 84.1959 -2380.2547 -1954.6465 -703.8682 -60.5786 -51.6787 21.1590 0 -978.1046651 4.702E-9 1.035E-5 -27.7691889,12.0813186,15.6878703,-1.9383851,-8.3220989,-1.1333248 C01 [X(C21H25N3)] -1.6890844 0.0174525 -0.6037615 @ -0.000003054 0.000008750 -0.000011627 0.000007764 -0.000046272 0.000018768 0.000026875 -0.000002083 0.000013053 -0.000002393 0.000004776 0.000000459 -0.000018785 -0.000006072 0.000014511 0.000012247 0.000005939 -0.000028361 0.000008085 0.000016319 0.000013537 0.000026684 0.000003622 0.000013014 -0.000033126 0.000020918 -0.000020037 0.000001493 -0.000009066 -0.000000774 0.000009642 -0.000001153 -0.000015131 0.000020894 0.000006348 0.000015174 0.000004738 0.000007485 0.000005732 -0.000001673 0.000006961 0.000011309 -0.000013488 0.000009152 -0.000004287 0.000000054 -0.000003297 0.000008107 -0.000002228 0.000011210 -0.000028233 -0.000006596 -0.000003294 0.000009265 -0.000031802 0.000003154 -0.000009811 -0.000004056 -0.000004662 -0.000000796 0.000001578 -0.000015338 -0.000012095 -0.000000576 0.000000631 0.000000075 0.000004096 0.000008060 -0.000010831 0.000002186 0.000009951 -0.000013953 0.000000927 0.000001468 0.000002953 -0.000000807 -0.000006845 0.000001058 0.000003436 -0.000008022 0.000002317 0.000003170 -0.000007499 0.000001773 -0.000002088 0.000005882 0.000009039 -0.000001099 0.000001706 0.000009044 -0.000001142 -0.000003303 0.000005552 0.000000298 -0.000008329 0.000002376 -0.000002710 -0.000009184 0.000003206 -0.000004221 -0.000001571 -0.000001493 0.000003084 -0.000000824 0.000013095 0.000004181 -0.000009995 0.000012769 -0.000004639 -0.000000284 0.000004456 -0.000007487 0.000004608 -0.000002198 0.000002082 -0.000001771 0.000002583 0.000002089 -0.000003734 0.000001594 0.000000376 -0.000003042 -0.000009395 -0.000001975 0.000004649 0.000000281 0.000000329 0.000003814 0.000013241 -0.000004175 0.000000858 0.000003943 -0.000003772 0.000002705 -0.000002654 0.000000604 -0.000003864 -0.000010543 -0.000000907 0.000007865 -0.000005072 0.000001661 -0.000001020 -0.000014745 0.000004227 0.000003693 -0.000010246 294.2447999999998 AuxInfo=1/0/N:24,22,23,18,16,12,20,21,15,13,19,9,6,7,4,5,14,8,17,11,10,3,2,1/E:(2,3)(7,8)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,19.3,20.3,21.3,22.1/rA:49NNN1CCCCCCC3C3CC3CC3C3C3C3C2C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s2s5;s1;s2;s8;s10;s9;s10;s11;s11;s13;s14;s15s16;s3s12;s17;s17;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s14;s14;s15;s16;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000216746 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H25N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 294.2447999999998 0 1 AuxInfo=1/0/N:24,22,23,18,16,12,20,21,15,13,19,9,6,7,4,5,14,8,17,11,10,3,2,1/E:(2,3)(7,8)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,19.3,20.3,21.3,22.1/rA:49NNN1CCCCCCC3C3CC3CC3C3C3C3C2C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s2s5;s1;s2;s8;s10;s9;s10;s11;s11;s13;s14;s15s16;s3s12;s17;s17;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s14;s14;s15;s16;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15288.inp" -scrdir="/scratch/" chk=000216746-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 000216746 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000202 0.000045 0.081781 0.024742 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.728992e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1922.7200944405 290 676 290 86 86 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 49 49 49 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 0 294.2447999999998 AuxInfo=1/0/N:24,22,23,18,16,12,20,21,15,13,19,9,6,7,4,5,14,8,17,11,10,3,2,1/E:(2,3)(7,8)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,19.3,20.3,21.3,22.1/rA:49NNN1CCCCCCC3C3CC3CC3C3C3C3C2C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s2s5;s1;s2;s8;s10;s9;s10;s11;s11;s13;s14;s15s16;s3s12;s17;s17;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s14;s14;s15;s16;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.901709 0.000000 7.788488 4.929482 0.000000 1.484788 2.484254 7.032595 0.000000 1.482136 2.482637 7.315542 2.433561 0.000000 2.479280 1.486883 5.608581 1.535936 2.880567 0.000000 2.476294 1.486423 5.961912 2.880552 1.537542 2.439261 0.000000 1.484174 4.307697 9.203439 2.464938 2.467615 3.816069 3.817257 0.000000 4.304095 1.476975 3.552626 3.823120 3.815098 2.477279 2.465694 5.748524 0.000000 2.512477 5.297820 10.030488 3.106676 3.816616 4.438656 4.960745 1.529978 6.659982 0.000000 3.786373 6.492227 11.161015 4.141405 5.027833 5.572698 6.260110 2.584491 7.880795 1.426761 0.000000 5.297837 2.497271 2.665145 4.457081 4.928117 3.158546 3.798573 6.649177 1.556187 7.519648 8.595170 0.000000 2.900978 5.416391 9.914767 3.459822 4.245828 4.433178 5.067868 2.537897 6.608588 1.417095 2.453531 7.579722 0.000000 4.391174 6.950423 11.619275 4.667953 5.384933 6.196678 6.755246 3.052701 8.397924 2.589481 1.528546 8.975605 3.874949 0.000000 4.918443 7.552218 12.059394 5.169610 6.252700 6.479110 7.372315 3.869576 8.864755 2.449277 1.418825 9.568436 2.802705 2.538332 0.000000 4.287265 6.658587 10.922419 4.651911 5.652043 5.540587 6.400926 3.850331 7.764201 2.466103 2.849021 8.673730 1.411363 4.376713 2.438756 0.000000 4.448767 6.530228 10.915956 4.292212 5.368752 5.778792 6.621798 3.420926 7.935486 3.309859 2.582653 8.265685 4.596252 1.534101 3.568926 5.214958 0.000000 5.133509 7.637580 11.962842 5.394953 6.525993 6.479460 7.446380 4.375201 8.827119 2.846905 2.471465 9.616195 2.441090 3.853562 1.412118 1.413001 4.795049 0.000000 6.659796 3.805938 1.193650 5.870538 6.223337 4.482946 4.939003 8.053450 2.515691 8.897129 10.006667 1.471592 8.848865 10.434441 10.934592 9.892191 9.727101 10.895260 0.000000 4.748052 6.497382 10.531515 4.181144 5.835280 5.521809 6.864698 4.039589 7.791608 3.687396 3.040935 7.951377 4.702309 2.572109 3.687125 5.145006 1.418468 4.712437 9.367964 0.000000 4.914227 6.673088 10.934163 4.775963 5.487992 6.190541 6.760036 3.981223 8.063908 4.335471 3.812141 8.292825 5.697722 2.562057 4.912962 6.483311 1.418549 6.153549 9.748474 2.438127 0.000000 5.442693 6.618328 10.171386 4.581535 6.368686 5.711684 7.230707 4.999828 7.789774 4.893734 4.421303 7.672706 5.853478 3.872244 5.065925 6.353065 2.461140 6.005384 9.036913 1.413110 2.817487 0.000000 5.590879 6.793532 10.590336 5.133542 6.053915 6.363850 7.133526 4.955056 8.064771 5.401710 4.985952 8.028737 6.682598 3.867491 6.019981 7.481494 2.464111 7.195076 9.433437 2.822382 1.413326 2.442389 0.000000 5.834370 6.767904 10.201463 5.046688 6.474374 6.137093 7.363149 5.402126 7.929243 5.640438 5.237257 7.713277 6.754212 4.385311 6.088434 7.429916 2.851741 7.136999 9.070790 2.452585 2.449619 1.414458 1.413983 0.000000 2.116024 3.436510 7.667820 1.104443 3.386263 2.171745 3.870691 2.666503 4.638086 2.720395 3.599279 5.169789 2.935390 4.313719 4.420331 3.912207 3.981832 4.564784 6.533147 3.619102 4.753670 4.138702 5.164185 4.894842 0.000000 2.157658 2.770580 7.122072 1.118446 2.733267 2.176054 3.315157 2.774030 4.113531 3.598665 4.373956 4.464048 4.273823 4.532307 5.517718 5.444110 3.844757 5.984211 5.930861 3.771684 4.058070 3.933696 4.212394 4.155197 1.796857 0.000000 2.162816 2.757765 7.400834 2.735457 1.119453 3.307316 2.171400 2.790214 4.092531 4.268536 5.273901 4.943547 4.972572 5.316824 6.604054 6.371065 5.082662 7.080849 6.283168 5.633954 4.925366 6.009711 5.352475 5.883713 3.744831 2.557903 0.000000 2.116924 3.434781 8.111846 3.389716 1.106401 3.873883 2.170664 2.675555 4.625984 3.992794 5.202620 5.862852 4.374100 5.579444 6.403485 5.760496 5.822537 6.650198 7.074849 6.467136 5.940407 7.144831 6.673196 7.243829 4.214615 3.743681 1.802611 0.000000 3.426893 2.127722 5.219541 2.162549 3.869630 1.105349 3.398307 4.618547 2.699230 5.113516 6.086611 2.808022 5.137835 6.634341 6.916472 6.107133 6.005763 6.938426 4.100115 5.521003 6.395118 5.468308 6.353347 5.904886 2.508410 2.461569 4.102050 4.912130 0.000000 2.763170 2.157823 5.825784 2.175496 3.317799 1.119215 2.742549 4.108047 2.791039 4.479931 5.706659 3.692666 4.118773 6.571653 6.443552 5.106442 6.356752 6.203219 4.808304 6.065601 6.942968 6.405273 7.245088 6.994549 2.469513 3.097658 4.019208 4.119589 1.799065 0.000000 2.750958 2.164629 6.198943 3.312003 2.170787 2.746687 1.118806 4.097758 2.793288 5.013322 6.403259 4.293149 4.819277 7.117454 7.376200 6.065944 7.162617 7.248106 5.271906 7.363916 7.473627 7.853631 7.958915 8.142486 4.109527 4.020498 3.090527 2.461078 3.763311 2.574899 0.000000 3.429037 2.117338 5.843586 3.870527 2.171346 3.392372 1.105901 4.628736 2.665859 5.895202 7.160311 3.935773 6.078220 7.528901 8.332274 7.431002 7.367788 8.462926 4.909955 7.706206 7.332623 8.001282 7.643741 7.974344 4.910034 4.111750 2.461644 2.516278 4.225047 3.752473 1.802681 0.000000 2.098131 4.814389 9.739727 3.391294 2.560793 4.574766 3.995665 1.109806 6.214876 2.157110 3.109428 7.258852 2.992335 3.489547 4.337318 4.265514 4.127805 4.814087 8.619022 4.959864 4.537479 5.963943 5.619098 6.255730 3.711241 3.700826 2.930789 2.289061 5.484832 4.788528 4.193556 4.645122 0.000000 2.153812 4.563161 9.370674 2.687856 2.850893 4.146384 4.255705 1.115188 6.039390 2.182458 2.711189 6.740533 3.438983 2.601359 4.115005 4.632713 2.625245 4.904807 8.191715 3.424461 2.935828 4.273011 3.894435 4.476149 2.939792 2.526272 2.722111 3.198927 4.785834 4.681939 4.773943 4.957010 1.784909 0.000000 4.605564 2.169862 3.601818 4.157524 4.327649 2.683884 2.938950 6.086449 1.117766 6.806300 8.078396 2.195559 6.519614 8.776870 8.928933 7.559013 8.421813 8.714069 2.757600 8.194652 8.713023 8.277316 8.793749 8.581133 4.796291 4.681434 4.829174 5.049439 2.906422 2.539639 2.836153 3.294194 6.555168 6.536104 0.000000 4.800117 2.105610 3.592970 4.584056 3.990680 3.398638 2.541181 6.211145 1.105163 7.263829 8.521755 2.173527 7.252211 8.981037 9.573209 8.470759 8.575597 9.564321 2.745129 8.573283 8.592438 8.597791 8.619070 8.622331 5.497997 4.817230 4.211597 4.626895 3.751872 3.686057 2.880031 2.272401 6.511076 6.500037 1.787944 0.000000 5.384549 2.702604 3.212711 4.567155 4.867428 3.540987 3.926377 6.622208 2.176704 7.630987 8.627573 1.105458 7.888913 8.821183 9.702287 9.055539 8.010887 9.906209 2.117414 7.785708 7.855377 7.410710 7.486181 7.254748 5.377651 4.316905 4.634847 5.815251 3.223420 4.309096 4.657717 3.907388 7.207602 6.547909 3.099616 2.505751 0.000000 5.238995 2.774000 3.198438 4.154995 5.174577 2.882404 4.226384 6.529296 2.203094 7.222047 8.209520 1.105995 7.253172 8.625581 9.088124 8.240634 7.848200 9.114317 2.102993 7.363572 7.983542 7.021254 7.672112 7.184757 4.672854 4.167678 5.219522 6.188826 2.182582 3.413258 4.671244 4.605988 7.275684 6.599067 2.563624 3.098204 1.778331 0.000000 2.523811 4.749125 9.156608 3.209421 3.722457 3.876170 4.306306 2.689229 5.836484 2.155832 3.432847 6.935660 1.095689 4.742287 3.898101 2.187930 5.334989 3.442298 8.132881 5.433018 6.300387 6.452953 7.201531 7.272979 2.913280 4.188212 4.620189 3.829889 4.700594 3.395177 3.894155 5.317111 3.038413 3.728442 5.661510 6.429649 7.327265 6.700267 0.000000 5.469428 8.041742 12.668960 5.718430 6.480265 7.236863 7.854734 4.116045 9.481049 3.462336 2.147805 10.028289 4.595388 1.108397 2.576049 4.812874 2.155923 3.984555 11.485103 3.013079 3.100021 4.283314 4.346418 4.829390 5.270218 5.579939 6.409929 6.626836 7.626816 7.573734 8.185941 8.630539 4.463633 3.702359 9.836544 10.082291 9.873677 9.634061 5.560523 0.000000 4.339936 6.943751 11.731713 4.885882 5.083774 6.404510 6.558125 2.901447 8.418056 2.864330 2.182329 9.087080 4.212712 1.107186 3.316702 4.900227 2.160008 4.541493 10.547333 3.447775 2.636478 4.612349 4.042882 4.855249 4.763138 4.712807 4.943476 5.113139 6.961833 6.819009 6.959342 7.215030 3.017895 2.387706 8.865064 8.876809 8.864664 8.867540 4.947880 1.766316 0.000000 5.885317 8.494286 12.967809 6.064406 7.183826 7.416167 8.357112 4.751862 9.824859 3.440153 2.171934 10.449180 3.900107 2.711577 1.097407 3.432665 3.704022 2.174508 11.832252 3.812600 5.013573 5.154911 6.099547 6.163596 5.300645 6.283733 7.434089 7.336604 7.779185 7.444292 8.419457 9.295422 5.189649 4.816128 9.928760 10.545436 10.530720 9.930654 4.995465 2.287402 3.552158 0.000000 4.918988 7.028676 11.020275 5.256765 6.224568 5.899988 6.773139 4.715517 7.986706 3.455408 3.945007 8.942169 2.178205 5.472707 3.436036 1.096012 6.277917 2.181834 10.058234 6.117727 7.544556 7.259097 8.499758 8.378658 4.527083 6.160036 7.052531 6.306092 6.453450 5.275448 6.276630 7.806310 5.073866 5.583081 7.630443 8.695325 9.440217 8.504689 2.525910 5.885809 5.977392 4.343213 0.000000 6.197916 8.623616 12.803301 6.398870 7.597735 7.412191 8.467523 5.470856 9.759489 3.942674 3.459961 10.521867 3.438599 4.717381 2.179174 2.183773 5.647493 1.095804 11.762858 5.459147 7.032837 6.708799 8.044724 7.909669 5.509896 6.996164 8.170655 7.711011 7.809643 7.068416 8.214466 9.497042 5.884065 5.982241 9.579173 10.525779 10.857444 9.968742 4.357107 4.650344 5.446981 2.504119 2.522020 0.000000 4.835741 6.697928 10.701451 4.272766 6.103285 5.549247 7.059917 4.168118 7.948193 3.437014 2.734641 8.178377 4.196464 2.772316 3.017831 4.391017 2.176498 3.875575 9.560033 1.096178 3.432058 2.178209 3.918528 3.444373 3.472544 4.133481 6.095693 6.707068 5.552530 5.905823 7.406744 7.995411 5.113324 3.827981 8.205993 8.793829 8.157398 7.521478 5.007371 3.098125 3.803156 3.171734 5.306679 4.532837 0.000000 5.132067 7.008495 11.406710 5.275666 5.510299 6.697450 6.888014 4.075474 8.427481 4.595994 4.112473 8.770357 6.008988 2.757278 5.280829 6.858573 2.178607 6.551587 10.223899 3.433998 1.097741 3.915220 2.176573 3.441641 5.389592 4.599922 4.893175 5.785094 7.034793 7.437981 7.609735 7.353851 4.367979 3.029498 9.116591 8.837085 8.284568 8.582285 6.578866 3.245359 2.385739 5.377783 7.932854 7.453787 4.340378 0.000000 6.001359 6.914040 10.075033 4.955314 6.992605 5.889065 7.689046 5.728645 7.954796 5.495369 5.073899 7.702090 6.260674 4.746892 5.521672 6.627984 3.450517 6.291437 8.987432 2.176283 3.913720 1.096246 3.437230 2.179438 4.389313 4.401364 6.709398 7.838828 5.468692 6.519049 8.258909 8.502569 6.756678 5.126408 8.361348 8.845943 7.522754 6.926811 6.828716 5.099026 5.577430 5.600278 7.433682 6.890827 2.504229 5.011458 0.000000 6.236402 7.207497 10.813873 5.836982 6.473115 6.975789 7.522949 5.656510 8.425850 6.283245 5.931105 8.320686 7.593368 4.738767 7.020831 8.466334 3.453385 8.216091 9.683287 3.918421 2.177714 3.437756 1.096056 2.179858 6.018071 4.836289 5.629872 7.057557 6.963870 7.928383 8.433500 7.892679 6.205860 4.555864 9.249522 8.880097 7.652483 8.060197 8.048721 5.192489 4.724675 7.090112 9.487605 9.084793 5.014563 2.502447 4.346079 0.000000 6.621215 7.165523 10.128995 5.700973 7.160741 6.605191 7.907374 6.342385 8.195130 6.644863 6.303148 7.773535 7.704170 5.481037 7.123290 8.383749 3.947523 8.123776 9.047832 3.446354 3.443897 2.183106 2.182147 1.095782 5.603305 4.748197 6.505523 7.996066 6.223291 7.517905 8.740061 8.455410 7.207734 5.423399 8.888244 8.887065 7.247216 7.218877 8.161391 5.901206 5.930076 7.185980 9.292653 8.869472 4.350263 4.347537 2.514539 2.514695 0.000000 C21H25N3 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 0 294.2447999999998 AuxInfo=1/0/N:24,22,23,18,16,12,20,21,15,13,19,9,6,7,4,5,14,8,17,11,10,3,2,1/E:(2,3)(7,8)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,19.3,20.3,21.3,22.1/rA:49NNN1CCCCCCC3C3CC3CC3C3C3C3C2C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s2s5;s1;s2;s8;s10;s9;s10;s11;s11;s13;s14;s15s16;s3s12;s17;s17;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s14;s14;s15;s16;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3165834 0.1218649 0.1010225 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= 18915 NPrTT= 95845 LenC2= 16132 LenP2D= 49942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.70D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 277 278 279 279 279 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -977.775397076211 -977.864207804679 -0.088810728468 -977.981825988107 -0.117618183428 -977.444307469240 0.537518518867 -978.050924196370 -0.606616727130 -978.103814461399 -0.052890265029 -978.104428430053 -0.000613968653 -978.104569443919 -0.000141013866 -978.104621362509 -0.000051918590 -978.104561672822 0.000059689687 -978.104560764139 0.000000908683 -978.104562318786 -0.000001554647 -978.104562342263 -0.000000023477 -978.104562501954 -0.000000159691 -978.104562504900 -0.000000002945 -978.104562505342 -0.000000000442 -978.104562505335 0.000000000007 -978.104562505353 -0.000000000018 -978.104562505 18 9.728917550991e+02 -6.116382550691e+03 2.242666138647e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825962. IVT= 274912 IEndB= 274912 NGot= 939524096 MDV= 49019075 LenX= 49019075 LenY= 48934534 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902565429. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 3.60D+02 7.21D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 2.07D+02 4.22D+00. 147 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 9.79D-01 9.85D-02. 147 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 7.70D-04 2.42D-03. 79 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 5.99D-08 4.10D-05. 4 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 6.49D-12 2.97D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 2.41D-15 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 674 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.837 -16.750 240.835 -2.161 16.622 203.042 416.267 -21.549 420.560 -3.928 50.524 399.302 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6353.200S 2017-11-22T01:42:50.000+01:00 -14.01188 -14.00073 -13.99401 -9.94800 -9.94423 -9.94175 -9.92613 -9.92500 -9.92486 -9.92320 -9.91965 -9.91718 -9.91557 -9.91194 -9.90959 -9.90945 -9.90874 -9.90794 -9.90736 -9.90458 -9.90424 -9.90351 -9.90337 -9.89714 -0.86702 -0.83621 -0.83052 -0.78563 -0.77361 -0.72708 -0.71664 -0.69614 -0.69282 -0.67648 -0.67153 -0.64848 -0.61788 -0.60043 -0.58399 -0.56154 -0.54853 -0.53997 -0.53098 -0.51139 -0.49693 -0.47317 -0.46367 -0.45264 -0.44367 -0.44273 -0.42409 -0.42062 -0.41423 -0.41127 -0.40879 -0.40509 -0.39325 -0.38598 -0.37956 -0.37522 -0.37001 -0.36775 -0.36446 -0.35889 -0.35374 -0.34861 -0.33989 -0.32674 -0.31977 -0.31525 -0.31125 -0.30740 -0.30574 -0.30261 -0.29991 -0.29808 -0.29133 -0.28777 -0.28513 -0.28261 -0.22903 -0.22384 -0.22088 -0.21345 -0.17756 -0.17094 -0.04502 -0.04124 -0.03760 -0.03122 -0.01244 -0.00719 0.06283 0.06937 0.07345 0.08179 0.08455 0.08874 0.09417 0.09891 0.10385 0.10523 0.11664 0.12148 0.12676 0.12785 0.13106 0.13198 0.13474 0.13700 0.14001 0.14100 0.14164 0.14763 0.15135 0.15542 0.15985 0.16327 0.17086 0.17556 0.17655 0.17870 0.18230 0.18656 0.19147 0.19632 0.20155 0.20279 0.21427 0.22161 0.22419 0.22512 0.22715 0.23430 0.24186 0.24358 0.24675 0.25263 0.26585 0.27069 0.27668 0.28217 0.29068 0.29172 0.29653 0.30162 0.31189 0.31350 0.32245 0.32989 0.33428 0.33663 0.33717 0.34200 0.34542 0.34875 0.35327 0.35974 0.36246 0.36440 0.37096 0.37332 0.37802 0.38417 0.38605 0.39098 0.39427 0.39704 0.39901 0.40807 0.40987 0.41600 0.42353 0.42665 0.43270 0.43433 0.44248 0.44631 0.45427 0.46492 0.46963 0.47721 0.48281 0.48754 0.49196 0.50149 0.50434 0.51546 0.51878 0.52690 0.54481 0.57182 0.57775 0.58653 0.59909 0.60246 0.61012 0.62111 0.62652 0.62936 0.63102 0.63945 0.64668 0.67120 0.68131 0.70465 0.71713 0.72673 0.73946 0.75162 0.76784 0.79113 0.80924 0.81461 0.82474 0.84958 0.86552 0.87684 0.89162 0.89989 0.90093 0.90747 0.92200 0.92595 0.94034 0.94735 0.95051 0.96697 0.97928 0.99239 1.00224 1.01102 1.01666 1.02133 1.02929 1.04391 1.05490 1.05827 1.09805 1.10339 1.10880 1.12520 1.13327 1.14266 1.14623 1.17377 1.18471 1.18866 1.21456 1.21844 1.23213 1.24342 1.25385 1.27439 1.29348 1.30523 1.32371 1.36639 1.36843 1.40716 1.44039 1.50473 1.51151 1.53290 1.54372 1.61571 22.30774 22.37290 22.44210 22.51537 22.54394 22.54874 22.55678 22.57291 22.58236 22.59015 22.61680 22.63793 22.63986 22.65945 22.67420 22.67967 22.68471 22.70131 22.72747 22.77524 22.79980 31.48322 31.53483 31.54848 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 N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.096197 -0.080551 -0.020225 -0.361122 -0.361419 -0.379843 -0.380796 -0.510534 -0.323766 0.283691 0.325056 -0.437208 -0.375830 -0.747479 -0.422108 -0.251334 0.495522 -0.250480 -0.155264 -0.393787 -0.440065 -0.226779 -0.225083 -0.250835 0.224611 0.205321 0.185673 0.205510 0.196100 0.195280 0.190242 0.207676 0.220830 0.227115 0.203066 0.226257 0.264952 0.251044 0.273636 0.236147 0.224250 0.235872 0.226097 0.227059 0.247922 0.231826 0.225700 0.225517 0.228731 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 N N N C C C C C C C C C C C C C C C C C C C C C -0.096197 -0.080551 -0.020225 0.068811 0.029764 0.011537 0.017122 -0.062588 0.105557 0.283691 0.325056 0.078788 -0.102194 -0.287081 -0.186237 -0.025237 0.495522 -0.023421 -0.155264 -0.145865 -0.208239 -0.001079 0.000434 -0.022104 0.00000 1.69330758e+00 6.09068739e-03 5.91466706e-01 2.60837249e+02 -1.67502937e+01 2.40835013e+02 -2.16075959e+00 1.66218997e+01 2.03042195e+02 -11.5766 -9.8501 -4.8166 -0.0005 0.0004 0.0009 2.0089 21.3805 29.3690 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.7953 21.2322 29.2150 31.4805 39.9827 47.7065 58.5183 73.8193 88.7267 137.6761 140.3972 172.3151 204.1414 219.6697 240.6183 254.9800 269.3450 288.0577 297.7224 329.1933 360.0244 374.7598 401.7585 403.3801 406.3006 441.0959 449.2369 460.3030 480.3394 498.8942 533.8013 554.5846 602.2877 614.3201 620.8372 626.4949 703.5466 728.2483 736.1481 755.5863 761.6867 773.4098 785.5794 794.1579 812.5972 841.2101 846.8008 856.8098 887.6595 903.5013 919.3330 943.0554 948.1902 962.4136 979.7158 988.8386 989.9580 995.9515 1001.3734 1004.1774 1017.4890 1026.3554 1036.6819 1040.2003 1042.0940 1062.3512 1079.7537 1086.8575 1100.3928 1133.3137 1134.9403 1141.8704 1155.2728 1167.5182 1171.2275 1177.7596 1180.1455 1188.3013 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1.4880 1.3833 1.6675 6.1084 1.3180 2.3717 1.5475 2.7648 2.2522 2.4249 1.9871 2.1589 1.8118 1.6507 2.1671 2.1458 2.3791 2.6868 2.7647 2.2146 1.0875 1.0597 1.2851 1.9092 1.1209 1.1033 2.1767 1.2484 2.4071 1.3581 1.3958 1.3000 1.4301 1.5709 1.3765 1.3666 1.3103 1.3148 1.3140 1.3583 1.4187 1.5093 2.6450 5.6548 1.4173 1.9064 2.1037 2.1943 1.0851 1.0884 1.0828 1.1089 1.1172 1.2084 1.2783 1.1507 1.9592 1.7126 6.6568 6.0829 6.1915 6.2285 12.4197 1.0708 1.0705 1.0694 1.0702 1.0688 1.0658 1.0609 1.0908 1.0590 1.0994 1.0906 1.0882 1.0906 1.0891 1.0892 1.1009 1.0875 1.0871 1.0858 1.0877 1.0911 1.0932 1.0958 1.1005 1.1014 0.0001 0.0012 0.0015 0.0025 0.0051 0.0043 0.0087 0.0150 0.0153 0.0444 0.0628 0.0679 0.0992 0.1014 0.0899 0.0956 0.1231 0.1344 0.1860 0.1422 0.2406 0.2713 0.1994 0.2624 0.2919 0.3597 0.4759 0.4361 0.4097 0.5083 0.9373 0.8897 1.0919 1.1705 0.9430 0.5397 0.6502 0.7090 0.7742 0.5005 1.2003 0.4514 0.9888 1.1014 1.1778 1.0922 0.8224 0.5399 0.6319 0.7059 1.2017 1.7843 0.9420 0.8120 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0.1588 5.5223 0.4871 0.5464 52.8296 1.7066 1.7377 7.3761 11.8145 2.4883 8.0884 0.3643 9.1938 16.3997 5.0985 51.0781 17.6253 50.5201 13.4522 2.5541 0.1811 0.2799 1.4382 1.1064 0.5813 3.0378 0.5412 3.7498 4.8849 8.5093 4.2831 1.1377 13.7958 7.0794 25.9810 4.7922 19.8774 4.8081 9.5516 20.0360 3.1095 3.4103 0.5853 2.5708 2.4311 10.3518 8.7344 7.4642 1.0979 0.3475 13.2933 22.8954 15.7096 21.5392 11.8867 18.8121 5.9694 0.0872 0.9442 8.4615 5.0283 20.8732 83.5356 3.9404 22.3349 25.7322 185.7204 109.6498 32.4840 20.1977 5.2295 14.2419 35.8902 47.9617 32.5268 33.0843 18.5296 17.4807 8.9916 9.5714 0.4751 7.5562 11.7506 16.8913 35.9046 39.8698 23.0920 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.05 -0.03 0.02 0.07 0.03 0.00 0.11 0.16 -0.04 0.08 0.02 0.05 0.03 -0.07 0.01 0.09 0.07 0.01 0.03 -0.02 -0.03 0.04 -0.08 0.05 0.07 0.06 -0.03 0.04 -0.05 0.03 0.02 0.00 -0.01 0.10 0.10 0.02 0.07 -0.06 0.05 -0.01 0.03 -0.04 0.02 0.02 -0.02 0.06 -0.04 0.03 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