Gaussian 09 GINC-KIMIK2031 CBGUSER 000194026 EM64L-G09RevD.01 21-Oct-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 236.1806999999999 0 1 AuxInfo=1/0/N:17,16,11,9,7,5,3,4,14,6,12,15,8,13,18,10,19,1,2/CRV:14.3,16.3,17.3,19.1/rA:51OO1CCCCCCCC3CCC3CCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;;s10s12;s12;s14;s10;s11;s15;s1s2s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5886.inp" -scrdir="/scratch/" chk=000194026.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 000194026 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 51 19 4 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 13 16 17 34 35 13 14 36 37 38 15 39 40 18 41 42 43 44 45 46 47 48 19 49 50 1.3817 0.9929 1.2072 1.5347 1.5347 1.1071 1.1071 1.534 1.1071 1.1071 1.5347 1.1071 1.1071 1.5367 1.1075 1.1071 1.5345 1.1071 1.1071 1.5102 1.1081 1.1085 1.5352 1.1069 1.1069 1.3417 1.4962 1.5271 1.1076 1.1076 1.4984 1.5366 1.1105 1.1115 1.0903 1.5326 1.1078 1.1072 1.5327 1.1086 1.1103 1.098 1.1002 1.0986 1.0959 1.0959 1.0957 1.4973 1.1128 1.1135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 19 4 4 4 5 5 20 3 3 3 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 13 9 9 9 17 17 34 13 13 13 14 14 36 10 10 12 12 12 12 15 15 39 14 14 14 18 18 41 10 10 10 43 43 44 11 11 11 46 46 47 15 15 15 19 19 49 1 1 2 1 3 3 3 3 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 51 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 13 16 16 17 34 35 34 35 35 14 36 37 36 37 37 12 38 38 15 39 40 39 40 40 18 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 19 49 50 49 50 50 2 18 18 112.8295 111.4371 109.8847 109.8746 109.8598 109.8594 105.7696 111.3713 109.8484 109.8584 109.9193 109.9311 105.7602 111.4414 109.8867 109.884 109.8504 109.8497 105.773 111.4834 110.1189 110.0643 109.553 109.7483 105.7104 111.4371 109.8654 109.8667 109.8675 109.8668 105.7824 110.8707 110.0051 109.8341 110.32 110.5106 105.1525 111.4944 109.9636 109.9631 109.7772 109.7769 105.7032 120.7461 115.2068 124.0464 111.7183 109.8573 109.8569 109.7045 109.7048 105.8291 111.2976 108.9562 111.0125 110.172 109.7292 105.5128 125.2226 120.4965 114.2785 111.1671 109.383 109.8589 110.2852 110.1812 105.8251 111.174 110.2202 110.354 109.8504 109.6729 105.4123 111.5572 112.2951 110.8736 107.2348 107.4171 107.2089 111.6101 111.6104 111.1876 107.3653 107.4195 107.4188 111.2273 110.98 110.7029 110.1009 108.741 104.8843 119.2611 109.3712 131.3643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 51 51 5 5 5 20 20 20 21 21 21 4 4 4 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 30 30 31 31 7 7 7 32 32 32 33 33 33 8 8 16 16 8 8 8 13 13 13 9 9 9 34 34 34 35 35 35 14 14 36 36 37 37 13 13 13 36 36 36 37 37 37 12 12 12 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 15 15 49 49 50 50 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 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 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 4 4 4 4 4 4 4 4 4 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 11 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 2 18 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 13 16 13 16 13 16 17 34 35 17 34 35 17 34 35 12 38 12 38 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 10 38 10 38 10 38 15 39 40 15 39 40 15 39 40 18 41 42 18 41 42 18 41 42 19 49 50 19 49 50 19 49 50 1 2 1 2 1 2 -0.2881 179.1171 179.9894 57.9693 -57.9687 -57.9967 179.9832 64.0452 57.9831 -64.037 -179.975 179.9954 57.9893 -58.0012 57.9672 -64.039 179.9705 -57.9894 -179.9956 64.0139 -179.9176 -58.1002 58.0547 -57.9386 63.8788 -179.9663 58.0825 179.9 -63.9451 -179.9955 57.9942 -57.9852 -57.9684 -179.9786 64.0419 57.9813 -64.029 179.9916 -179.6972 -57.3991 57.8804 58.1584 -179.5435 -64.264 -57.4872 64.8109 -179.9096 -179.9886 -57.9863 58.01 -57.9795 64.0227 -179.981 58.0012 -179.9966 -64.0002 -90.0188 90.2563 147.8667 -31.8583 32.0093 -147.7156 179.9929 58.0058 -58.0199 57.8831 -64.104 179.8703 -57.8982 -179.8854 64.089 -179.2057 0.1995 0.4939 179.8991 -45.1763 -165.594 74.4998 135.109 14.6913 -105.2149 -60.0902 60.0568 179.983 61.9847 -177.8682 -57.9421 177.8351 -62.0179 57.9083 -132.5189 48.0433 105.7968 -73.6409 -9.9801 170.5822 179.2171 57.1884 -58.5612 -59.8085 178.1628 62.4133 55.9419 -66.0869 178.1636 179.6625 57.6071 -58.4154 -58.8343 179.1103 63.0879 57.6277 -64.4277 179.5499 175.891 -61.1655 54.8757 -61.8392 61.1044 177.1456 53.5736 176.5171 -67.4416 158.7458 -21.9456 35.2988 -145.3926 -79.0951 100.2135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 283 306 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 51 51 51 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= 15931 NPrTT= 78310 LenC2= 11271 LenP2D= 34278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.17D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00059 0.00186 0.00232 0.00283 0.00297 0.00303 0.00306 0.00311 0.00323 0.00336 0.00388 0.00414 0.00460 0.00797 0.01501 0.01706 0.01944 0.02918 0.03314 0.03404 0.03408 0.03413 0.03423 0.03447 0.03511 0.03532 0.03608 0.03651 0.04026 0.04291 0.04565 0.04747 0.04768 0.04770 0.04770 0.04777 0.04778 0.04795 0.04811 0.04884 0.05233 0.05465 0.05477 0.05544 0.05569 0.06933 0.07402 0.08225 0.08281 0.08325 0.08362 0.08413 0.08432 0.08435 0.08436 0.08443 0.09422 0.09651 0.09873 0.11666 0.12160 0.12180 0.12192 0.12251 0.12275 0.12288 0.12294 0.12377 0.12821 0.12992 0.13369 0.15181 0.15813 0.15931 0.16003 0.16037 0.16040 0.16070 0.16253 0.17379 0.21351 0.21692 0.21846 0.21895 0.21905 0.21910 0.21929 0.21991 0.22248 0.22466 0.22682 0.23884 0.24507 0.25461 0.26060 0.27297 0.28781 0.28907 0.28942 0.28978 0.28998 0.29042 0.29077 0.29177 0.29482 0.29720 0.30822 0.32167 0.32281 0.32372 0.32471 0.32538 0.32567 0.32653 0.32738 0.32768 0.32801 0.32807 0.32843 0.32849 0.32859 0.32874 0.32892 0.32901 0.32907 0.32911 0.32912 0.32913 0.32920 0.32923 0.32931 0.32944 0.33173 0.33544 0.33854 0.34041 0.34134 0.34152 0.34238 0.34463 0.34827 0.37142 0.48783 0.48880 0.60557 0.92308 RFO step: Lambda=-8.80502742D-09. 1 2 0.00080947 0.00000076 0.00000059 0.00000000 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 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 2.65909 1.88207 2.36240 2.92009 2.92050 2.09826 2.09796 2.92008 2.09819 2.09874 2.92045 2.09824 2.09814 2.93532 2.09563 2.09505 2.92031 2.09829 2.09834 2.88560 2.10144 2.09374 2.92138 2.09826 2.09832 2.58042 2.87223 2.91792 2.09632 2.09637 2.86316 2.93521 2.10060 2.09004 2.08453 2.91757 2.09544 2.09763 2.91099 2.09235 2.09169 2.09291 2.08219 2.09397 2.09106 2.09108 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2.92007 2.09820 2.09874 2.92042 2.09824 2.09815 2.93538 2.09562 2.09506 2.92035 2.09828 2.09834 2.88555 2.10143 2.09374 2.92134 2.09826 2.09832 2.58042 2.87224 2.91794 2.09632 2.09637 2.86317 2.93518 2.10062 2.09004 2.08453 2.91757 2.09544 2.09763 2.91099 2.09234 2.09170 2.09290 2.08219 2.09397 2.09105 2.09108 2.08944 2.86453 2.09325 2.09417 1.90214 1.97811 1.90638 1.90773 1.90629 1.90762 1.85358 1.97775 1.90802 1.90668 1.90764 1.90633 1.85330 1.97840 1.90679 1.90726 1.90646 1.90728 1.85349 1.96452 1.91400 1.90151 1.90328 1.91755 1.86008 1.97925 1.90701 1.90643 1.90697 1.90650 1.85346 1.99719 1.88391 1.89619 1.90961 1.91044 1.86161 1.97813 1.90850 1.90831 1.90585 1.90550 1.85340 2.09805 2.01427 2.17083 1.97257 1.90476 1.90457 1.91221 1.91194 1.85400 1.96501 1.90808 1.94439 1.88455 1.90256 1.85508 2.24587 2.04331 1.99399 1.96183 1.90333 1.90344 1.92059 1.91443 1.85718 1.95714 1.91660 1.91883 1.90969 1.90895 1.84951 1.94100 1.97159 1.92625 1.87888 1.85972 1.88176 1.93689 1.93670 1.94735 1.87743 1.88133 1.88132 1.97693 1.94043 1.93793 1.88181 1.87982 1.84044 2.12261 1.93638 2.22419 -0.00214 3.13782 3.14059 1.00825 -1.01290 -1.01292 3.13792 1.11677 1.00823 -1.12411 3.13792 3.13107 1.00068 -1.02034 1.00134 -1.12904 3.13312 -1.01970 3.13310 1.11208 3.12131 -1.03982 0.98989 -1.02932 1.09274 3.12245 0.99143 3.11349 -1.13999 3.14075 1.00897 -1.01168 -1.01187 3.13954 1.11889 1.00898 -1.12280 3.13974 3.11559 -1.03728 0.97503 0.98744 3.11776 -1.15312 -1.04527 1.08504 3.09735 3.13594 -1.01659 1.00587 -1.01545 1.11521 3.13767 1.00522 3.13588 -1.12485 -2.03531 1.11551 2.13166 -1.00071 0.09751 -3.03486 3.14125 1.00893 -1.01008 1.00912 -1.12321 3.14097 -1.01030 3.14057 1.12155 3.13534 0.00020 -0.01635 3.13170 -1.13706 3.03116 0.92312 2.01419 -0.10078 -2.20882 -1.04320 1.04323 3.14153 1.08494 -3.11181 -1.01351 3.11227 -1.08449 1.01382 -2.15426 0.98102 2.03441 -1.11349 -0.01068 3.12461 -3.08603 1.06239 -0.95901 -0.97798 -3.11274 1.14905 1.03029 -1.10447 -3.12587 3.13092 1.00384 -1.02455 -1.02729 3.12881 1.10042 1.01016 -1.11693 3.13787 3.13117 -1.02983 1.01343 -1.02099 1.10120 -3.13873 0.99783 3.12002 -1.11991 3.11332 -0.03002 0.95858 -2.18477 -1.01975 2.12009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.007716 0.000809 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.825192e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 51 19 4 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 13 16 17 34 35 13 14 36 37 38 15 39 40 18 41 42 43 44 45 46 47 48 19 49 50 1.4071 0.9959 1.2501 1.5452 1.5455 1.1104 1.1102 1.5452 1.1103 1.1106 1.5454 1.1103 1.1103 1.5533 1.109 1.1087 1.5454 1.1104 1.1104 1.527 1.112 1.108 1.5459 1.1104 1.1104 1.3655 1.5199 1.5441 1.1093 1.1094 1.5151 1.5532 1.1116 1.106 1.1031 1.5439 1.1089 1.11 1.5404 1.1072 1.1069 1.1075 1.1018 1.1081 1.1065 1.1066 1.1057 1.5158 1.1077 1.1082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 19 4 4 4 5 5 20 3 3 3 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 13 9 9 9 17 17 34 13 13 13 14 14 36 10 10 12 12 12 12 15 15 39 14 14 14 18 18 41 10 10 10 43 43 44 11 11 11 46 46 47 15 15 15 19 19 49 1 1 2 1 3 3 3 3 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 51 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 13 16 16 17 34 35 34 35 35 14 36 37 36 37 37 12 38 38 15 39 40 39 40 40 18 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 19 49 50 49 50 50 2 18 18 108.9842 113.3421 109.2272 109.3029 109.2202 109.2981 106.2019 113.3129 109.3226 109.246 109.3011 109.2246 106.1861 113.3504 109.2518 109.2805 109.2329 109.2789 106.1971 112.5601 109.6636 108.9458 109.0509 109.8672 106.5757 113.4056 109.2614 109.2294 109.2618 109.2342 106.1957 114.4359 107.9394 108.6447 109.4103 109.4575 106.6605 113.3372 109.3516 109.3385 109.1956 109.177 106.1921 120.2082 115.4107 124.3787 113.0199 109.1334 109.1232 109.5617 109.5476 106.2268 112.5852 109.3252 111.4058 107.9769 109.008 106.2899 128.6777 117.0732 114.2482 112.4041 109.0522 109.0592 110.0408 109.6902 106.4091 112.1351 109.8113 109.9428 109.4178 109.3746 105.9694 111.2112 112.9623 110.3667 107.6507 106.5549 107.8183 110.9756 110.9643 111.576 107.5687 107.7921 107.7916 113.2703 111.1848 111.0299 107.8236 107.7006 105.4494 121.6163 110.946 127.4376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 51 51 5 5 5 20 20 20 21 21 21 4 4 4 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 30 30 31 31 7 7 7 32 32 32 33 33 33 8 8 16 16 8 8 8 13 13 13 9 9 9 34 34 34 35 35 35 14 14 36 36 37 37 13 13 13 36 36 36 37 37 37 12 12 12 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 15 15 49 49 50 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 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 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 19 19 4 4 4 4 4 4 4 4 4 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 11 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 2 18 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 13 16 13 16 13 16 17 34 35 17 34 35 17 34 35 12 38 12 38 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 10 38 10 38 10 38 15 39 40 15 39 40 15 39 40 18 41 42 18 41 42 18 41 42 19 49 50 19 49 50 19 49 50 1 2 1 2 1 -0.1307 179.7722 179.9459 57.7712 -58.0335 -58.0328 179.7925 63.9878 57.7694 -64.4054 179.79 179.411 57.35 -58.4477 57.3859 -64.6752 179.5271 -58.4098 179.5292 63.7315 178.8407 -59.572 56.7211 -58.9726 62.6147 178.9078 56.8082 178.3955 -65.3114 179.9546 57.8116 -57.9613 -57.9738 179.8832 64.1103 57.8125 -64.3306 179.8966 178.4959 -59.4456 55.8493 56.561 178.6195 -66.0856 -59.9068 62.1517 177.4466 179.6814 -58.2418 57.638 -58.1759 63.901 179.7808 57.5999 179.6767 -64.4435 -116.6767 63.8603 122.0712 -57.3918 5.528 -173.935 179.9776 57.8051 -57.8752 57.8139 -64.3586 179.9611 -57.889 179.9385 64.2581 179.6444 0.02 -0.9434 179.4323 -65.2119 173.6116 52.8288 115.3504 -5.826 -126.6089 -59.7612 59.7819 180.0062 62.1711 -178.2858 -58.0615 178.3297 -62.1272 58.0971 -123.3707 56.2625 116.6229 -63.744 -0.5543 179.0788 -176.8291 60.8596 -54.9581 -56.0468 -178.3581 65.8242 59.0202 -63.2911 -179.1089 179.3798 57.5078 -58.7108 -58.87 179.258 63.0394 57.8682 -64.0038 179.7776 179.3507 -59.0471 58.0234 -58.5528 63.0494 -179.88 57.1174 178.7195 -64.2099 178.2741 -1.8301 54.8053 -125.2989 -58.5441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:17,16,11,9,7,5,3,4,14,6,12,15,8,13,18,10,19,1,2/CRV:14.3,16.3,17.3,19.1/rA:51OO1CCCCCCCC3CCC3CCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;;s10s12;s12;s14;s10;s11;s15;s1s2s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5737323 0.0612093 0.0564576 -9.89138 -9.88993 -9.88620 -9.88275 -9.88225 -9.88155 -9.88027 -9.87960 -9.87916 -9.87907 -9.87885 -9.87872 -9.87670 -9.87133 -1.03121 -0.94223 -0.74828 -0.73611 -0.72764 -0.70965 -0.69126 -0.67298 -0.64055 -0.62792 -0.60248 -0.58082 -0.55347 -0.53303 -0.51940 -0.51603 -0.50998 -0.50644 -0.45792 -0.44752 -0.43710 -0.42704 -0.41706 -0.41115 -0.40767 -0.39520 -0.39080 -0.38182 -0.37365 -0.37048 -0.36411 -0.35807 -0.34782 -0.34556 -0.34429 -0.33655 -0.32899 -0.32016 -0.31694 -0.31209 -0.30557 -0.30252 -0.29899 -0.29564 -0.28693 -0.28577 -0.28039 -0.28013 -0.27439 -0.27289 -0.27007 -0.26978 -0.26870 -0.24442 -0.23263 -0.19164 -0.03786 0.00211 0.04467 0.08017 0.08239 0.08901 0.09207 0.09432 0.10059 0.10812 0.11087 0.11797 0.12499 0.12841 0.13027 0.13255 0.13656 0.14662 0.14948 0.15368 0.15462 0.16043 0.16269 0.16576 0.17297 0.17569 0.18084 0.18161 0.18496 0.18615 0.19223 0.19398 0.19586 0.20145 0.20248 0.20380 0.20818 0.21052 0.21655 0.21973 0.22768 0.23199 0.23618 0.24119 0.24294 0.24444 0.24864 0.25551 0.25945 0.26328 0.27500 0.27678 0.28189 0.28508 0.29118 0.29552 0.30159 0.30879 0.31021 0.31187 0.31715 0.32609 0.33114 0.33728 0.34540 0.34788 0.35913 0.36592 0.37322 0.37919 0.38315 0.38694 0.39502 0.39856 0.40182 0.41936 0.42717 0.43185 0.43948 0.44363 0.45852 0.46113 0.48069 0.48312 0.49121 0.49752 0.50520 0.51591 0.51954 0.52709 0.53868 0.54282 0.54428 0.54912 0.55553 0.57081 0.58547 0.59812 0.61783 0.62555 0.63949 0.65631 0.68051 0.71717 0.74680 0.76644 0.78675 0.80425 0.80911 0.84174 0.84814 0.86824 0.87528 0.88811 0.90822 0.92766 0.93843 0.95232 0.96299 0.97285 0.97558 0.98598 0.98926 0.99975 1.00669 1.01708 1.02787 1.03628 1.04376 1.05175 1.07630 1.08145 1.08924 1.09545 1.10679 1.11456 1.12602 1.14186 1.15247 1.16891 1.17680 1.18136 1.18372 1.19564 1.20061 1.20774 1.21593 1.23317 1.24178 1.26146 1.31881 1.33804 1.34527 1.39627 1.40565 1.46536 1.48001 1.52683 1.54623 1.69075 22.39727 22.45452 22.51168 22.54351 22.56431 22.59669 22.61489 22.63060 22.64402 22.65959 22.67238 22.68197 22.68850 22.69596 22.69989 22.70336 22.78625 41.45515 41.53552 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 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0.01029 -0.06320 -0.01116 -0.01998 0.00467 -0.01881 -0.00229 -0.02002 0.04281 -0.01471 -0.00360 0.05641 -0.08821 -0.04340 0.04881 0.04239 0.02791 -0.01740 0.01820 0.04442 0.02091 0.01080 -0.00422 -0.01191 0.01371 0.00073 -0.01123 -0.01117 0.02006 0.00020 -0.00341 0.00278 0.00744 -0.00247 0.00742 0.19404 -0.03071 -0.00533 0.00188 -0.01073 0.00858 0.02617 -0.01010 -0.00584 -0.02836 0.00079 -0.00033 0.00217 -0.01547 0.00411 0.00493 -0.00427 -0.02187 0.00720 0.00735 -0.01457 -0.02722 -0.00348 -0.00428 0.01083 -0.01715 -0.00563 -0.00631 0.02645 0.01289 0.03770 -0.01812 0.05528 0.01071 0.02019 -0.03264 0.00801 -0.04955 0.01107 0.01561 -0.00320 -0.00688 0.00494 -0.00558 -0.00267 -0.00124 -0.01805 -0.01077 0.01110 -0.01163 -0.00004 0.00204 -0.02229 0.02095 -0.00711 0.00558 0.00232 -0.00020 -0.00615 0.00116 -0.01518 -0.01619 0.02068 -0.00032 0.00388 -0.00617 -0.01867 0.01093 0.00054 0.00459 0.04016 0.05228 -0.02245 0.03139 0.01226 -0.07023 -0.03369 0.00510 0.02168 -0.00673 0.06242 0.02188 0.01561 0.00287 0.01370 0.02049 0.06088 0.10349 -0.14939 0.05894 -0.05117 -0.03629 -0.00002 -0.03806 0.00040 -0.05964 0.09704 0.16882 0.22008 -0.02839 0.11259 -0.13660 0.28719 0.15872 -0.23028 0.09487 0.29469 -0.16082 -0.03653 0.22827 0.36603 0.23286 0.37185 -0.15509 -0.27299 0.29912 -0.00590 -0.05844 -0.11801 0.03390 0.37405 0.37748 0.09668 -0.20019 -0.20839 -0.01211 -0.38866 0.23605 -0.04192 0.41502 0.10952 -0.02471 0.22358 -0.11438 -0.04567 0.01523 -0.21785 0.01809 0.05413 0.05284 0.03275 -0.05753 0.04911 -0.02604 -0.09846 -0.05217 -0.03561 0.02142 -0.00819 0.01338 0.00009 0.01450 -0.01558 -0.03445 0.11433 0.01692 -0.44572 -0.42295 -0.01157 0.00362 -0.00057 0.00176 0.00031 -0.00014 -0.00001 -0.00028 0.00031 0.00036 0.00073 0.00001 0.00007 -0.00017 -0.00008 0.00023 0.00008 -0.02327 0.01415 0.00043 -0.00009 -0.00084 0.00130 0.00017 0.00008 0.00018 0.00022 0.00005 0.00001 0.00001 0.00004 0.00002 0.00006 0.00002 0.00002 0.00001 0.00017 0.00001 0.01080 -0.00434 -0.00688 -0.01260 -0.00674 -0.00781 0.01645 0.01300 -0.01602 0.03137 -0.01816 -0.04941 -0.04598 -0.05703 -0.04383 0.00096 -0.00428 0.00014 -0.00050 0.04475 0.01885 0.00637 -0.00668 0.00275 -0.03240 -0.01188 -0.01221 0.00324 -0.01678 -0.00342 -0.01455 0.03495 -0.00785 0.00104 0.03788 -0.05985 -0.03218 0.04019 0.03698 0.03002 -0.02510 0.01825 0.04138 0.01893 0.00726 -0.00256 -0.01548 0.01876 0.00276 -0.01153 -0.01115 0.01973 0.00002 -0.00297 -0.02665 0.01374 -0.00081 0.03606 1.35461 -0.18050 -0.11092 -0.03228 -0.06200 0.05128 0.22159 -0.10882 -0.05239 -0.31308 -0.03147 -0.07252 0.08759 -0.06455 0.02587 -0.00621 -0.06149 -0.12856 0.15223 0.18060 -0.18267 -0.39151 -0.14063 0.14508 0.15003 -0.16539 0.01236 -0.05032 0.02233 -0.01006 0.35788 -0.19302 0.43787 0.02351 0.22589 -0.31018 0.26479 -0.23343 -0.09930 0.20905 -0.02037 -0.02279 -0.07363 0.07826 -0.00530 0.02400 -0.09446 -0.12059 0.06079 -0.14220 0.01095 -0.03556 -0.18475 0.14815 -0.00321 -0.00671 -0.01768 -0.03143 -0.07823 0.03729 -0.27852 -0.24216 0.21774 0.04640 -0.11221 -0.10900 -0.34736 0.03428 -0.20640 -0.14293 -0.11607 0.38160 0.06868 0.22893 -0.01394 -0.22670 -0.02656 -0.04270 0.00891 0.16206 0.09536 0.02983 0.11268 0.02589 0.02310 0.12503 0.14197 0.15666 0.02280 -0.08541 0.10936 -0.07800 0.00167 -0.07143 -0.03165 -0.14004 0.10671 -0.08000 -0.02125 0.02987 0.04626 0.19252 -0.45314 -0.59757 0.87815 -0.22858 -0.59669 0.23480 0.01723 -0.81321 -0.89632 -0.72588 -0.94289 0.22998 0.22931 -0.33918 -0.07816 -0.05874 -0.04731 -0.02082 0.00870 -0.22651 -0.04536 0.08518 0.04446 -0.00719 0.07179 0.13040 0.21449 0.37237 0.05796 -0.01894 0.08108 -0.07839 -0.00267 0.08642 -0.22713 0.09367 -0.12714 -0.01548 -0.00368 -0.00960 0.03071 -0.06668 -0.06575 0.13722 -0.08788 0.26476 0.01976 0.26855 0.26332 -0.27545 0.11594 0.09184 -0.20665 -0.01094 0.16476 0.27920 0.01344 -0.02308 0.01095 -0.03813 -0.00759 0.00924 -0.03866 -0.02070 0.00605 0.01664 0.03755 -0.01033 -0.00750 0.00069 0.00093 0.00061 0.00028 -0.00521 0.00524 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1.2047 0.5714 0.6673 1.4910 -131.1305 -118.1813 -121.0611 -8.5186 -7.4433 0.3866 -7.6729 5.2764 2.3965 -8.5186 -7.4433 0.3866 -108.5302 -6.6707 15.2411 -60.2931 70.6821 57.6396 -19.7839 -1.6013 -10.5435 12.8379 -22061.7685 -2252.6886 -414.1865 -1092.0126 -661.4517 -171.1603 17.1569 -152.2163 36.8891 -3688.6738 -3803.5333 -453.6879 -70.4668 30.3092 -24.0858 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:17,16,11,9,7,5,3,4,14,6,12,15,8,13,18,10,19,1,2/CRV:14.3,16.3,17.3,19.1/rA:51OO1CCCCCCCC3CCC3CCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;;s10s12;s12;s14;s10;s11;s15;s1s2s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7099186 0.0548238 0.0518743 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= 227 227 227 227 227 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 15931 NPrTT= 78310 LenC2= 11006 LenP2D= 33551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.24D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 226 226 226 226 226 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -815.753989604058 -815.879232504581 -0.125242900523 -816.226310876364 -0.347078371783 -815.199843164524 1.026467711840 -816.223140756562 -1.023297592038 -816.337452223170 -0.114311466608 -816.337778395903 -0.000326172733 -816.338124781982 -0.000346386079 -816.338137001458 -0.000012219476 -816.337790117718 0.000346883739 -816.337789648543 0.000000469176 -816.337790399561 -0.000000751018 -816.337790414727 -0.000000015166 -816.337790433996 -0.000000019269 -816.337790435033 -0.000000001037 -816.337790435125 -0.000000000092 -816.337790435086 0.000000000039 -816.337790435 17 8.126877477301e+02 -4.489628867953e+03 1.565239599701e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916113. IVT= 215248 IEndB= 215248 NGot= 939524096 MDV= 414898544 LenX= 414898544 LenY= 414833587 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.73946355e-01 2.24806110e-01 2.62555011e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002948577 0.027297145 0.015878556 -0.027137107 -0.050146903 -0.041794288 0.002115133 -0.004491919 0.004169185 -0.001903761 0.003942166 -0.004553740 -0.002222683 0.004605603 -0.004215577 0.003160181 -0.002168215 0.002241727 0.002391026 -0.004413433 0.004140662 -0.000805770 -0.001874544 0.005239741 -0.000964401 0.004752460 -0.003962828 0.012615713 -0.010061241 0.001170889 0.001157612 0.000084071 0.000349603 -0.002011726 -0.001241112 -0.001743787 -0.014046382 0.003037359 0.002060450 -0.003721003 -0.001726617 -0.000888366 0.000759865 -0.000180589 -0.002925710 -0.006640142 -0.000539801 -0.008627637 0.004526503 0.003958138 -0.001695832 0.009112220 -0.003411879 0.003850702 0.018114398 0.039253148 0.029526605 0.000458075 -0.001193823 -0.001627745 -0.000416963 0.001162096 0.001564012 -0.000683017 0.001112390 0.001715808 0.000490265 -0.001322743 -0.001570514 0.000384496 -0.001244974 -0.001594747 -0.000483440 0.001171208 0.001673653 -0.000218875 -0.000358918 0.001506530 0.000872031 -0.000754238 -0.001516838 -0.000417675 0.001250075 0.001583977 0.000462330 -0.001171396 -0.001687601 0.001258385 0.000117965 -0.002432626 0.000090006 0.002970952 -0.000198293 -0.000466785 0.001243952 0.001856766 0.000491452 -0.001392886 -0.001687833 -0.001057713 0.000356741 0.001015281 -0.000504613 -0.001084137 -0.000946327 -0.002782292 0.001966336 0.000952417 -0.000838710 0.002917672 0.003749418 0.004802454 0.001426015 0.006697269 0.000066899 -0.000218267 -0.001490289 -0.000328814 -0.000077419 0.002118948 0.000701698 0.000737679 0.000824501 0.001004048 0.001414807 0.001565440 0.005160305 -0.000097061 -0.003130426 -0.000537677 -0.001247850 -0.002125513 0.000826603 -0.006273460 0.000363288 -0.000452574 0.000467587 0.006879729 0.002099989 -0.006198143 -0.002081260 0.004674311 0.004926914 -0.002312899 -0.003482300 -0.001319885 -0.004774983 -0.002648629 -0.002269352 -0.000307596 -0.000074369 -0.003691673 -0.002801902 0.050146903 0.008193610 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -816.350352080102 -816.350363978417 -0.000011898314 -816.350364058103 -0.000000079687 -816.350364065751 -0.000000007647 -816.350364069283 -0.000000003532 -816.350364069666 -0.000000000382 -816.350364069691 -0.000000000025 -816.350364070 7 8.119136783274e+02 -4.440765978647e+03 1.541227189149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916113. IVT= 215248 IEndB= 215248 NGot= 939524096 MDV= 414898544 LenX= 414898544 LenY= 414833587 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= 32385 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809373 -18.767767 -10.038231 -9.917501 -9.899869 -9.896728 -9.893465 -9.891460 -9.887710 -9.885635 -9.885163 -9.884991 -9.884569 -9.883687 -9.883618 -9.883090 -9.882654 -9.882348 -9.876867 -1.015415 -0.935613 -0.741851 -0.731989 -0.723157 -0.705857 -0.688376 -0.670343 -0.638528 -0.626194 -0.602698 -0.581281 -0.553723 -0.533560 -0.517621 -0.513331 -0.508644 -0.504873 -0.456314 -0.442792 -0.437581 -0.425766 -0.415117 -0.411289 -0.408273 -0.391928 -0.388766 -0.379540 -0.373674 -0.368280 -0.361403 -0.354378 -0.349120 -0.347471 -0.344180 -0.336668 -0.327980 -0.321231 -0.318419 -0.313158 -0.306005 -0.302471 -0.298673 -0.294670 -0.289878 -0.282637 -0.281490 -0.276328 -0.275254 -0.274861 -0.273042 -0.270101 -0.268671 -0.252214 -0.233491 -0.194478 -0.050905 -0.003326 0.038515 0.077311 0.081492 0.087286 0.089726 0.092781 0.100331 0.108258 0.112792 0.116947 0.125362 0.127015 0.131613 0.135747 0.138459 0.144921 0.146149 0.147907 0.152066 0.155117 0.159539 0.161857 0.167918 0.169128 0.175185 0.176554 0.180717 0.181450 0.182623 0.185239 0.193011 0.197822 0.198673 0.199087 0.202978 0.207211 0.211034 0.219645 0.220452 0.230761 0.231815 0.233151 0.237477 0.243389 0.245258 0.250635 0.252890 0.259612 0.267187 0.271941 0.276514 0.281313 0.287028 0.291763 0.298483 0.305029 0.309443 0.310787 0.313195 0.318218 0.330099 0.336242 0.339873 0.341981 0.352255 0.360035 0.364340 0.372651 0.381152 0.385476 0.385845 0.393196 0.397689 0.406988 0.422133 0.427359 0.434419 0.439728 0.445779 0.453608 0.457800 0.474234 0.484236 0.490142 0.496250 0.502083 0.504362 0.508940 0.514830 0.521728 0.531341 0.537654 0.553674 0.563687 0.570591 0.597514 0.610112 0.620914 0.628902 0.650729 0.659115 0.709442 0.738784 0.762012 0.783407 0.802919 0.806989 0.843585 0.848658 0.867891 0.876112 0.881220 0.901294 0.919971 0.929008 0.945262 0.962170 0.969545 0.977687 0.981095 0.992507 1.003275 1.010402 1.016031 1.020240 1.026295 1.032569 1.041635 1.069823 1.072638 1.086010 1.088020 1.091285 1.103774 1.123651 1.130156 1.133551 1.147746 1.156360 1.164462 1.179299 1.182397 1.191147 1.205113 1.208760 1.225128 1.232224 1.264732 1.313202 1.316379 1.348141 1.386834 1.400692 1.473160 1.481660 1.555572 1.563819 1.677855 22.382264 22.443863 22.505761 22.538370 22.560082 22.593380 22.610247 22.624472 22.633162 22.654788 22.667730 22.676456 22.680857 22.690365 22.693815 22.697248 22.764325 41.452273 41.521668 29.116235 29.117235 15.957918 15.955915 15.957134 15.958023 15.958309 15.957392 15.957212 15.958124 15.955825 15.958938 15.958065 15.958132 15.956004 15.958179 15.958222 15.958131 15.957733 2.510583 2.858751 1.379764 1.370099 1.352792 1.366835 1.408940 1.411970 1.431124 1.478479 1.422434 1.560822 1.553093 1.605541 1.394788 1.272387 1.220089 1.227609 1.231830 1.649048 0.990626 0.819016 1.016304 1.801788 1.308074 1.000372 1.176628 1.027292 1.067696 1.056970 1.101148 1.305748 1.219900 1.317433 1.232390 1.668505 1.300572 1.194135 1.188882 1.156005 1.437472 1.207525 1.207342 1.203192 1.169455 1.232425 1.187676 1.204034 2.132344 1.315059 1.251096 1.051173 1.005898 1.528078 2.433826 1.221057 2.265047 1.442568 1.554994 1.042258 1.031289 0.971288 1.020653 0.906965 1.079187 1.031732 1.071485 1.084996 1.008579 1.020793 1.079212 1.244125 1.152262 1.166848 1.190691 2.177422 1.215029 1.190310 1.067059 1.156585 1.185527 1.169005 1.256604 1.147095 0.882506 1.209979 1.176932 1.148242 1.269955 1.185840 1.178685 1.095700 1.140543 1.309389 1.336281 1.292930 1.403467 1.570879 1.395334 1.259492 1.384985 1.607677 1.449263 1.380771 1.354764 1.381286 1.325972 1.621296 1.146824 1.264647 1.670629 1.385268 1.375932 1.556924 1.074139 1.043460 1.232681 1.887184 1.385213 1.628609 1.570414 1.575410 1.550238 1.546914 1.602498 1.641539 1.852014 2.002951 1.606857 1.718648 1.818666 1.557680 2.018023 2.001292 1.921204 2.197219 2.328663 2.117097 1.777356 1.911585 2.044554 2.477172 2.823223 2.006239 2.767015 2.323450 2.489251 2.244481 1.388922 2.243558 1.933248 1.776794 1.729726 2.284682 2.425985 1.988756 2.158820 2.503638 2.301186 1.945026 2.363896 2.216019 2.638206 2.506913 2.009886 3.099912 2.829957 2.895493 3.043546 2.917028 3.057836 3.012452 3.026537 3.051802 3.128108 3.099895 2.413666 3.070732 3.028967 2.995703 2.714998 3.003706 3.016041 2.777996 2.630532 2.839586 2.753618 2.666845 2.573553 2.606873 2.573443 2.633575 2.613178 2.630761 2.582865 2.636778 2.622237 2.553011 2.564756 2.567851 2.571300 2.772331 2.559104 2.624063 2.674861 2.663480 2.710506 2.825690 2.774060 2.818862 2.799553 2.807300 2.880334 2.852859 4.735590 5.162044 57.405798 57.409115 57.415795 57.414363 57.416225 57.413393 57.407693 57.398281 57.393148 57.393523 57.384303 57.383374 57.377849 57.382814 57.375658 57.376688 57.395231 105.854771 105.843183 8.119136783274D+02 PT8936.800S 2017-10-21T16:58:33.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13232 0.85943 0.95108 0.87498 1.07522 1.14400 1.24562 0.28733 0.36533 0.48775 1.13245 0.85923 0.97482 0.82760 1.19751 1.17132 1.04366 0.34102 0.35570 0.30157 1.17429 0.81420 0.72394 0.61200 0.87150 0.88885 0.90075 0.07215 0.15177 0.18850 1.17429 0.81420 0.72389 0.61217 0.87079 0.89003 0.90113 0.06409 0.14884 0.18122 1.17429 0.81420 0.72414 0.61076 0.87107 0.88937 0.90066 0.07088 0.14990 0.18630 1.17431 0.81418 0.72647 0.60741 0.86920 0.88434 0.90287 0.07902 0.15457 0.18535 1.17429 0.81420 0.72438 0.61015 0.87163 0.88908 0.90070 0.06408 0.15070 0.18262 1.17426 0.81413 0.72238 0.68422 0.87790 0.89219 0.90875 0.09904 0.17053 0.21338 1.17430 0.81422 0.72538 0.60482 0.87089 0.88824 0.90046 0.06524 0.13930 0.17732 1.17442 0.81394 0.75356 0.37237 0.90308 0.81396 0.85575 -0.08005 0.09097 -0.10683 1.17429 0.81427 0.72490 0.59899 0.86617 0.89073 0.90311 0.05316 0.15662 0.17757 1.17425 0.81416 0.72324 0.64083 0.88980 0.87271 0.91807 0.11656 0.10751 0.19340 1.17437 0.81400 0.74673 0.49998 0.89383 0.83987 0.88193 0.06444 0.21381 0.22028 1.17429 0.81422 0.72515 0.61023 0.87189 0.87542 0.91357 0.08029 0.09732 0.20230 1.17427 0.81425 0.72278 0.61913 0.88154 0.85703 0.92818 0.09741 0.07194 0.21344 1.17417 0.81425 0.72466 0.72154 0.93091 0.91485 0.89866 0.24218 0.22734 0.18576 1.17423 0.81433 0.72650 0.67252 0.88105 0.92133 0.91627 0.14874 0.23184 0.22333 1.17422 0.81419 0.72584 0.63617 0.86165 0.90697 0.92789 0.10639 0.12217 0.21799 1.17463 0.81389 0.81121 0.21666 0.90949 0.77470 0.77007 0.12726 0.08623 0.14959 0.51543 0.28548 0.51542 0.28492 0.51533 0.28719 0.51550 0.28535 0.51543 0.28700 0.51539 0.28703 0.51482 0.26811 0.51571 0.28392 0.51525 0.28996 0.51523 0.28998 0.51404 0.28706 0.51417 0.26848 0.51508 0.29313 0.51509 0.29308 0.51510 0.28838 0.51509 0.28833 0.51061 0.28458 0.51401 0.28843 0.52137 0.24436 0.51357 0.27967 0.51550 0.28887 0.51265 0.27725 0.51061 0.26347 0.51326 0.26144 0.51456 0.26517 0.51116 0.25552 0.51519 0.27174 0.51519 0.27172 0.51579 0.26629 0.50430 0.24367 0.50368 0.24702 0.47376 0.15444 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.423061 -0.204891 -0.397931 -0.380651 -0.391587 -0.397721 -0.381827 -0.556776 -0.360165 0.408842 -0.359813 -0.450543 -0.349254 -0.364677 -0.379953 -0.834328 -0.710147 -0.493476 0.166267 0.199098 0.199659 0.197480 0.199141 0.197575 0.197580 0.217068 0.200373 0.194782 0.194786 0.198897 0.217348 0.191797 0.191832 0.196529 0.196578 0.204814 0.197562 0.234269 0.206763 0.195630 0.210110 0.225920 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.417975 -0.231363 -0.387166 -0.370901 -0.380886 -0.396486 -0.372412 -0.546995 -0.353511 0.436844 -0.356466 -0.440339 -0.365055 -0.362401 -0.364486 -0.834712 -0.696638 -0.488728 0.172812 0.191952 0.194605 0.194848 0.190006 0.191742 0.192188 0.212009 0.201236 0.189660 0.189074 0.195003 0.211462 0.187813 0.187563 0.194774 0.194701 0.198161 0.202410 0.217134 0.206604 0.192256 0.213300 0.218257 0.230180 0.224587 0.221289 0.209669 0.209650 0.214980 0.251851 0.252889 0.375015 0.00000 5.29751388e-01 3.71892725e-01 7.88369297e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3465 0.9453 0.2004 1.6573 -132.9975 -120.3698 -119.1506 -11.6001 -4.2767 0.7553 -8.8249 3.8028 5.0220 -11.6001 -4.2767 0.7553 -47.4336 -3.0563 4.5421 -40.2282 106.2043 25.5366 -36.0856 1.4024 -9.3145 12.5357 -24869.1941 -1842.8598 -426.7900 -1441.1380 -355.2520 -144.4639 -24.2859 -15.1045 -15.9741 -4082.3784 -4109.0383 -375.3084 -93.0625 48.6192 -46.9271 0 -816.3503641 9.407E-9 5.274E-6 -6.561078,2.8273113,3.7337666,-8.6244014,-3.1796349,0.5615111 C01 [X(C17H32O2)] 0.5297514 0.3718927 0.0788369 @ 0.000004080 -0.000010348 -0.000009026 -0.000009281 -0.000018105 0.000007163 -0.000003371 0.000000456 -0.000000805 0.000002443 -0.000000840 -0.000003490 0.000005162 0.000003364 -0.000002078 0.000004531 0.000009065 -0.000006356 -0.000004810 -0.000002410 -0.000000429 -0.000020999 -0.000009715 -0.000003283 0.000003464 0.000004880 -0.000003498 0.000024002 0.000011497 0.000007703 -0.000003217 -0.000002625 -0.000000053 0.000005673 0.000005838 0.000000799 -0.000007504 -0.000012967 0.000007400 -0.000002563 -0.000002189 0.000002390 -0.000003160 -0.000000077 0.000008170 0.000002878 0.000002598 0.000002160 0.000001444 0.000004211 -0.000000243 -0.000005157 -0.000002634 -0.000013058 0.000006300 0.000022274 0.000006138 -0.000000706 0.000002486 -0.000001264 -0.000000933 -0.000000624 0.000001357 0.000001334 0.000001738 0.000000208 -0.000000439 0.000001246 0.000000378 -0.000001085 -0.000000207 0.000001091 0.000001452 0.000002733 -0.000002744 -0.000000896 -0.000002471 0.000002356 0.000001278 0.000001148 -0.000001142 -0.000001206 0.000000827 -0.000001657 -0.000000108 0.000002280 -0.000000856 0.000002562 0.000000347 -0.000000473 0.000001854 0.000002064 -0.000000333 0.000000348 0.000002204 -0.000002681 0.000000033 0.000001983 -0.000000044 -0.000001173 0.000002390 -0.000002461 -0.000000726 0.000003121 -0.000001788 -0.000001345 -0.000001407 0.000002042 -0.000002590 -0.000000874 0.000005118 -0.000002841 -0.000001887 -0.000001873 -0.000000798 -0.000001621 0.000000199 0.000000886 -0.000001584 -0.000001188 -0.000000573 -0.000001028 -0.000002229 0.000002946 -0.000002946 -0.000000878 0.000003136 -0.000010925 0.000002988 0.000004841 0.000003285 -0.000004245 -0.000004324 -0.000003309 0.000000794 -0.000000585 0.000002115 -0.000004016 0.000000765 0.000002713 -0.000001853 -0.000001155 0.000001074 -0.000003463 0.000002617 -0.000006978 0.000006346 -0.000003043 0.000002836 0.000009640 0.000000558 -0.000003000 0.000003069 236.1806999999999 AuxInfo=1/0/N:17,16,11,9,7,5,3,4,14,6,12,15,8,13,18,10,19,1,2/CRV:14.3,16.3,17.3,19.1/rA:51OO1CCCCCCCC3CCC3CCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;;s10s12;s12;s14;s10;s11;s15;s1s2s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000194026 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C17H32O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:17,16,11,9,7,5,3,4,14,6,12,15,8,13,18,10,19,1,2/CRV:14.3,16.3,17.3,19.1/rA:51OO1CCCCCCCC3CCC3CCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;;s10s12;s12;s14;s10;s11;s15;s1s2s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7231.inp" -scrdir="/scratch/" chk=000194026-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 000194026 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000084 0.000020 0.081326 0.024306 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.310551e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1271.2747433710 254 584 254 75 75 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 51 51 51 1.00e+00 60 F C17H32O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:17,16,11,9,7,5,3,4,14,6,12,15,8,13,18,10,19,1,2/CRV:14.3,16.3,17.3,19.1/rA:51OO1CCCCCCCC3CCC3CCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;;s10s12;s12;s14;s10;s11;s15;s1s2s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7099185 0.0548238 0.0518743 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= 15931 NPrTT= 78310 LenC2= 11006 LenP2D= 33551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.24D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 226 226 226 226 226 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -815.786826721195 -815.867596381698 -0.080769660502 -816.184016539415 -0.316420157717 -814.711797614063 1.472218925353 -816.185939353873 -1.474141739810 -816.348750424279 -0.162811070407 -816.349315696382 -0.000565272103 -816.350085680170 -0.000769983788 -816.350114728098 -0.000029047927 -816.350363738426 -0.000249010328 -816.350361175309 0.000002563117 -816.350364298963 -0.000003123655 -816.350364321436 -0.000000022473 -816.350364358147 -0.000000036711 -816.350364364539 -0.000000006392 -816.350364364766 -0.000000000227 -816.350364364808 -0.000000000042 -816.350364365 17 8.119136251805e+02 -4.440765853092e+03 1.541227120176e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916545. IVT= 215680 IEndB= 215680 NGot= 939524096 MDV= 414898112 LenX= 414898112 LenY= 414833155 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= 32385 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523328 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532715768. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 2.18D+02 7.90D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 6.63D+01 2.69D+00. 153 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.11D-01 5.01D-02. 150 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 5.42D-05 6.88D-04. 58 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 2.89D-09 5.30D-06. 4 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 2.39D-13 6.47D-08. 1 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 1.85D-16 1.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 672 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.501 4.523 171.824 3.279 6.076 155.780 326.789 8.713 294.268 13.682 22.506 273.256 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3221.600S 2017-10-21T17:12:07.000+02:00 -18.80937 -18.76777 -10.03823 -9.91750 -9.89987 -9.89673 -9.89347 -9.89146 -9.88771 -9.88564 -9.88516 -9.88499 -9.88457 -9.88369 -9.88362 -9.88309 -9.88266 -9.88235 -9.87687 -1.01541 -0.93561 -0.74185 -0.73199 -0.72316 -0.70586 -0.68838 -0.67034 -0.63853 -0.62619 -0.60270 -0.58128 -0.55372 -0.53356 -0.51762 -0.51333 -0.50864 -0.50487 -0.45631 -0.44279 -0.43758 -0.42577 -0.41512 -0.41129 -0.40827 -0.39193 -0.38877 -0.37954 -0.37367 -0.36828 -0.36140 -0.35438 -0.34912 -0.34747 -0.34418 -0.33667 -0.32798 -0.32123 -0.31842 -0.31316 -0.30601 -0.30247 -0.29867 -0.29467 -0.28988 -0.28264 -0.28149 -0.27633 -0.27525 -0.27486 -0.27304 -0.27010 -0.26867 -0.25221 -0.23349 -0.19448 -0.05090 -0.00332 0.03851 0.07731 0.08149 0.08729 0.08972 0.09278 0.10033 0.10826 0.11279 0.11695 0.12536 0.12701 0.13161 0.13575 0.13846 0.14492 0.14615 0.14791 0.15207 0.15512 0.15954 0.16186 0.16792 0.16913 0.17518 0.17655 0.18072 0.18145 0.18262 0.18524 0.19301 0.19782 0.19867 0.19909 0.20298 0.20721 0.21104 0.21965 0.22045 0.23076 0.23181 0.23315 0.23748 0.24339 0.24526 0.25063 0.25289 0.25961 0.26719 0.27194 0.27651 0.28131 0.28703 0.29176 0.29848 0.30503 0.30944 0.31078 0.31319 0.31821 0.33010 0.33624 0.33987 0.34198 0.35225 0.36003 0.36434 0.37264 0.38115 0.38547 0.38584 0.39319 0.39769 0.40699 0.42213 0.42736 0.43442 0.43973 0.44578 0.45360 0.45780 0.47423 0.48424 0.49014 0.49625 0.50209 0.50436 0.50894 0.51483 0.52173 0.53134 0.53765 0.55367 0.56368 0.57058 0.59751 0.61011 0.62091 0.62890 0.65073 0.65911 0.70944 0.73878 0.76201 0.78341 0.80292 0.80699 0.84358 0.84866 0.86789 0.87611 0.88122 0.90130 0.91997 0.92901 0.94526 0.96217 0.96955 0.97769 0.98110 0.99251 1.00327 1.01040 1.01603 1.02024 1.02630 1.03257 1.04164 1.06982 1.07264 1.08601 1.08802 1.09129 1.10377 1.12365 1.13016 1.13355 1.14774 1.15636 1.16446 1.17930 1.18240 1.19115 1.20511 1.20876 1.22513 1.23223 1.26473 1.31320 1.31638 1.34814 1.38684 1.40070 1.47316 1.48166 1.55557 1.56382 1.67785 22.38226 22.44386 22.50576 22.53837 22.56008 22.59338 22.61025 22.62447 22.63316 22.65479 22.66773 22.67645 22.68085 22.69036 22.69381 22.69724 22.76432 41.45227 41.52167 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.417970 -0.231359 -0.387180 -0.370916 -0.380898 -0.396526 -0.372420 -0.547003 -0.353522 0.436845 -0.356483 -0.440273 -0.365062 -0.362432 -0.364496 -0.834718 -0.696632 -0.488707 0.172799 0.191955 0.194616 0.194852 0.190019 0.191751 0.192189 0.212032 0.201238 0.189667 0.189075 0.195006 0.211471 0.187814 0.187570 0.194783 0.194706 0.198154 0.202398 0.217133 0.206612 0.192261 0.213302 0.218256 0.230180 0.224582 0.221286 0.209669 0.209648 0.214979 0.251847 0.252886 0.375016 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 O O C C C C C C C C C C C C C C C C C -0.042954 -0.231359 -0.000609 0.013955 0.003042 0.016744 0.006321 -0.140525 0.021861 0.436845 0.033006 -0.039721 -0.147930 0.036442 0.067062 -0.158669 -0.062335 0.016026 0.172799 0.00000 5.31189854e-01 -3.72272293e-01 -6.60374584e-02 2.61500776e+02 4.52261780e+00 1.71824292e+02 3.27857574e+00 6.07590341e+00 1.55779588e+02 -13.6489 -0.0011 -0.0006 0.0011 4.3327 5.6771 13.5096 14.9251 25.7852 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3623 13.6937 24.2887 29.9706 34.8718 37.1186 44.0614 61.3172 72.3350 80.6835 91.0194 104.4378 113.2703 114.7748 127.1396 134.6217 154.6513 159.9671 170.5993 194.0188 229.7042 237.9556 268.3878 289.6599 319.0565 361.9202 387.4678 422.8812 452.5475 461.9490 481.7437 500.0524 525.5152 576.3143 588.9244 637.7811 718.7894 723.1217 725.1320 735.3226 763.2016 769.3028 810.2998 814.1962 848.6013 862.3225 879.8832 888.3453 907.3748 946.1621 975.1234 987.8711 997.0699 1004.8007 1015.4093 1026.0912 1031.2255 1039.9254 1042.6156 1060.7399 1070.1782 1073.6121 1079.1246 1081.2254 1090.0265 1097.8290 1120.9994 1126.8442 1138.2088 1183.9298 1208.0400 1211.3225 1216.4343 1226.3618 1240.0784 1246.7584 1249.9360 1255.2355 1274.7031 1280.0134 1281.2841 1284.0784 1286.6651 1287.6779 1294.8488 1296.7034 1304.7779 1314.4466 1336.6147 1343.4000 1348.7999 1355.9259 1356.5518 1370.4088 1374.0521 1390.3582 1395.8113 1436.2169 1454.0391 1459.1183 1460.4406 1461.5842 1464.3469 1465.4110 1467.7460 1471.6590 1474.2562 1474.7523 1477.2724 1480.4165 1482.2392 1485.7559 1488.8556 1669.4480 1687.2921 2942.8122 2948.4379 2949.3980 2950.4145 2950.6604 2953.9848 2960.4154 2963.3435 2965.3825 2967.5381 2970.2938 2971.4951 2981.7164 2985.9948 2986.4998 2994.7284 2994.8139 3004.2624 3007.3346 3011.7590 3024.0644 3028.4410 3033.2568 3036.3073 3037.5785 3044.6298 3059.4131 3064.0026 3067.8811 3069.9520 3092.4309 3511.9960 6.1286 5.4604 2.8386 2.8337 2.0454 2.4566 3.2161 3.1222 1.8999 2.7597 2.1896 2.2038 2.0545 1.9005 1.9094 1.9619 1.9220 2.1558 4.7097 3.1502 1.1206 3.9855 3.3281 3.2253 3.2097 3.2018 2.8116 2.9248 2.9767 3.4241 3.0399 1.7828 2.7217 2.5705 4.4363 1.3177 1.0600 1.0738 1.1181 1.1040 1.1663 1.5108 1.8641 1.4720 2.0623 2.1688 1.2898 1.8977 1.4725 1.2488 2.2557 3.6644 2.2501 2.1688 1.7160 2.4063 1.8876 2.7592 2.0280 2.3531 2.6461 2.3716 2.1267 2.2699 2.2335 1.8824 2.6131 1.3237 1.8727 1.8022 1.2913 1.6580 1.4486 1.4176 1.4035 1.3414 1.3106 1.5271 1.1490 1.0724 1.2930 1.1761 1.0769 1.0638 1.1244 1.1024 1.5263 1.3943 1.4628 1.5717 1.5553 1.6880 1.6253 1.6524 1.4802 1.2181 1.3102 1.0849 1.0781 1.0841 1.0741 1.0749 1.0670 1.0790 1.0807 1.0620 1.0796 1.0691 1.0424 1.0848 1.0967 1.0908 1.0931 8.2240 6.8583 1.0625 1.0587 1.0588 1.0628 1.0612 1.0593 1.0589 1.0604 1.0410 1.0583 1.0576 1.0366 1.0963 1.0612 1.0979 1.0602 1.0997 1.0994 1.0951 1.1015 1.1042 1.0966 1.0968 1.1042 1.0979 1.1042 1.0946 1.0985 1.1006 1.0993 1.0954 1.0639 0.0006 0.0006 0.0010 0.0015 0.0015 0.0020 0.0037 0.0069 0.0059 0.0106 0.0107 0.0142 0.0155 0.0148 0.0182 0.0209 0.0271 0.0325 0.0808 0.0699 0.0348 0.1330 0.1412 0.1594 0.1925 0.2471 0.2487 0.3082 0.3592 0.4305 0.4157 0.2627 0.4429 0.5030 0.9065 0.3158 0.3227 0.3308 0.3464 0.3517 0.4002 0.5268 0.7211 0.5749 0.8750 0.9502 0.5883 0.8824 0.7143 0.6587 1.2637 2.1070 1.3180 1.2901 1.0425 1.4927 1.1827 1.7581 1.2989 1.5599 1.7855 1.6106 1.4592 1.5635 1.5635 1.3367 1.9347 0.9903 1.4294 1.4883 1.1103 1.4333 1.2629 1.2561 1.2716 1.2285 1.2064 1.4176 1.0999 1.0352 1.2507 1.1426 1.0504 1.0393 1.1108 1.0921 1.5309 1.4194 1.5398 1.6712 1.6671 1.8285 1.7622 1.8284 1.6465 1.3873 1.5040 1.3185 1.3429 1.3598 1.3498 1.3529 1.3480 1.3652 1.3717 1.3552 1.3825 1.3699 1.3403 1.4007 1.4196 1.4187 1.4276 13.5045 11.5039 5.4211 5.4226 5.4266 5.4510 5.4434 5.4459 5.4678 5.4864 5.3935 5.4910 5.4973 5.3928 5.7425 5.5749 5.7694 5.6021 5.8111 5.8461 5.8354 5.8870 5.9497 5.9258 5.9455 5.9980 5.9684 6.0307 6.0362 6.0760 6.1034 6.1041 6.1722 7.7315 1.2779 0.1665 0.0425 0.0071 0.0062 0.0761 0.1286 0.3233 0.0147 0.4368 0.1246 0.1900 0.0858 0.2206 0.6142 0.0904 0.0145 0.3019 0.6065 0.4240 0.0009 0.6721 1.6860 0.1376 0.3301 2.2141 4.1162 2.9269 4.9457 12.4627 11.2463 28.8167 7.3372 7.1239 12.5942 127.3394 15.4465 0.1094 14.9203 4.3929 0.2833 1.5936 2.3057 0.4356 15.1775 7.2738 1.4933 4.3130 4.4296 0.6759 5.5815 9.6940 5.7116 65.6479 83.0346 20.9162 12.4869 7.1205 25.0507 2.1666 10.5183 48.7206 0.0160 0.4577 19.7377 9.2478 12.6051 9.3236 9.9586 0.3614 18.0825 2.0193 2.6539 9.1971 3.8494 1.0805 0.4914 13.4680 0.0731 0.0906 0.8250 2.5948 0.4452 0.2796 0.0156 0.1814 29.0801 0.8503 0.4935 18.9497 0.2251 0.4135 0.8806 15.1933 16.2216 11.2546 22.3367 29.5426 1.2737 1.2125 0.0856 0.5723 0.0727 0.9933 0.3179 7.2558 3.6129 6.9077 12.2973 1.9387 26.2457 4.0828 32.1188 210.9791 3.5053 25.4885 3.3440 0.4825 18.1048 13.4456 0.4522 40.0789 33.0445 29.8204 87.9816 143.5487 37.0481 0.1567 5.6098 0.1588 34.8214 0.5047 3.3775 9.0788 2.3642 2.1789 2.3707 24.6255 40.1464 10.6576 203.3608 12.7146 112.2677 98.1017 55.5574 42.6806 17.7797 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.14 0.09 -0.24 0.07 -0.03 0.42 0.02 -0.01 -0.03 0.01 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