Gaussian 09 GINC-KIMIK2030 CBGUSER 000216284 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 296.1895999999998 0 1 AuxInfo=1/0/N:17,11,13,9,10,12,15,7,8,20,23,14,16,6,22,21,18,19,1,5,4,3,2/CRV:10.3,11.3,13.3,15.3,16.3,17.3,18.3,22.1/rA:49OOO1OOCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s9;s10;s11;s2s12;s13;s15;s14;s16;s2s3s18;s16;s4s18;s5s20;s21s22;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s17;s17;s17;s1;s20;s23;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-583.inp" -scrdir="/scratch/" chk=000216284.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 000216284 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 20 20 21 22 23 6 45 14 19 19 21 48 22 49 7 8 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 17 39 16 40 41 18 20 42 43 44 19 21 22 46 23 23 47 1.4485 0.9716 1.4784 1.3953 1.214 1.3469 1.0256 1.3631 0.9937 1.5345 1.5368 1.1148 1.5311 1.1091 1.1083 1.5316 1.1049 1.1152 1.5338 1.1133 1.106 1.5325 1.1091 1.1114 1.5341 1.1077 1.1085 1.5298 1.1078 1.1093 1.5374 1.1084 1.1085 1.5195 1.1153 1.5029 1.1162 1.1115 1.4302 1.3935 1.0971 1.0971 1.0984 1.4549 1.4245 1.4067 1.0885 1.4058 1.3937 1.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 14 21 22 1 1 1 7 7 8 6 6 6 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 11 11 11 15 15 37 2 2 2 12 12 17 13 13 13 16 16 40 15 15 18 14 14 14 42 42 43 16 16 19 2 2 3 16 16 22 4 4 18 5 5 20 21 21 22 1 2 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 45 19 48 49 7 8 24 8 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 12 17 39 17 39 39 16 40 41 40 41 41 18 20 20 42 43 44 43 44 44 19 21 21 3 18 18 22 46 46 18 23 23 20 23 23 22 47 47 111.0225 119.375 114.958 112.5689 103.2296 110.9894 106.4032 114.8091 111.0097 109.9197 111.9967 108.6345 109.4141 110.8047 111.0162 104.6952 112.6759 109.8332 108.4648 110.3579 109.4979 105.7585 111.3449 110.1859 110.1012 109.2007 110.2075 105.6421 113.4713 109.5352 109.388 109.5596 109.0705 105.5084 112.5652 109.7203 109.812 109.2103 109.6182 105.6814 113.0304 110.4078 108.6413 108.8517 109.8153 105.8458 113.447 109.7763 109.1033 108.6342 109.7944 105.8038 106.2629 104.4802 107.7544 113.6419 112.0607 112.0009 112.3253 109.074 109.4603 112.3381 109.0859 104.2236 122.8603 117.0698 120.0669 111.265 112.3376 111.2445 107.3462 107.3338 107.0508 120.4326 117.7925 121.7703 118.0621 110.8143 131.1196 119.9472 121.2452 118.8074 124.6765 112.8415 122.476 115.3894 122.3015 122.3092 117.4017 119.3412 123.2568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D130 D131 D132 D133 D134 D135 D136 45 45 45 19 19 19 14 14 48 48 49 49 1 1 1 8 8 8 24 24 24 1 1 1 7 7 7 24 24 24 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 2 2 2 12 12 12 39 39 39 13 13 40 40 41 41 15 15 20 20 15 15 18 18 16 16 21 21 16 16 19 19 16 16 46 46 4 4 18 18 5 5 20 20 1 1 1 2 2 2 2 2 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 6 6 6 14 14 14 19 19 21 21 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 7 8 24 12 17 39 3 18 18 23 20 23 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 2 17 39 2 17 39 2 17 39 16 40 41 16 40 41 16 40 41 42 43 44 42 43 44 42 43 44 18 20 18 20 18 20 19 21 19 21 22 46 22 46 2 3 2 3 4 23 4 23 5 23 5 23 22 47 22 47 21 47 21 47 164.4087 40.9138 -78.6464 116.0139 -123.5369 -4.2653 -3.0475 176.2972 2.3298 -178.5406 179.997 0.0047 170.7761 48.0597 -65.687 -68.2903 168.9934 55.2467 57.1327 -65.5837 -179.3303 59.4638 -64.006 -179.1449 -57.1123 179.4179 64.2791 176.8988 53.429 -61.7098 161.9915 40.6675 -75.4655 -76.5324 162.1435 46.0105 39.3601 -81.964 161.903 -175.683 -52.9078 62.2828 -52.5052 70.27 -174.5394 63.5148 -173.7101 -58.5195 -177.8862 60.2793 -55.4632 -55.9892 -177.8237 66.4338 59.6321 -62.2025 -177.945 -61.5979 60.5953 176.2516 175.6404 -62.1664 53.4899 60.6128 -177.194 -61.5377 68.4438 -53.2956 -168.8146 -169.433 68.8277 -46.6913 -54.0883 -175.8277 68.6534 -59.5921 -173.9248 57.8571 177.3477 63.015 -65.2031 61.8985 -52.4342 179.3477 65.807 -59.4137 -172.8611 -171.8184 62.9609 -50.4865 -56.5523 178.227 64.7796 179.015 -60.6008 59.3903 -65.5946 54.7896 174.7807 62.6542 -176.9616 -56.9705 -112.4404 68.188 10.9724 -168.3993 126.0136 -53.3581 -1.0093 179.7488 178.3442 -0.8977 179.8904 -0.2905 0.5003 -179.6807 166.8774 -13.8901 -13.9114 165.3211 179.9704 0.9213 0.7393 -178.3099 179.9293 -0.0784 0.1059 -179.9018 -179.666 0.4965 -0.5145 179.648 -179.9313 -0.1007 0.077 179.9076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 287 294 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= 18145 NPrTT= 91512 LenC2= 16173 LenP2D= 50639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.24D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00274 0.00312 0.00339 0.00357 0.00372 0.00470 0.00516 0.00727 0.00984 0.01041 0.01299 0.01442 0.01631 0.01717 0.01939 0.02020 0.02038 0.02065 0.02097 0.02102 0.02129 0.02180 0.02604 0.02758 0.03008 0.03239 0.03401 0.03456 0.03513 0.03750 0.04078 0.04102 0.04461 0.04671 0.04722 0.04750 0.04762 0.04776 0.04852 0.05054 0.05261 0.05579 0.05709 0.05769 0.05843 0.07387 0.07693 0.08300 0.08490 0.08571 0.08608 0.08610 0.08663 0.08755 0.08796 0.09361 0.10056 0.10751 0.11796 0.12306 0.12417 0.12487 0.12730 0.13387 0.13586 0.14435 0.15405 0.15968 0.16000 0.16000 0.16003 0.16012 0.16035 0.16501 0.18220 0.18724 0.19527 0.20860 0.21848 0.21936 0.22508 0.22919 0.23117 0.23484 0.23912 0.24904 0.24975 0.25043 0.26141 0.27919 0.28677 0.28776 0.28855 0.29113 0.29174 0.29214 0.29407 0.30172 0.30571 0.31100 0.31907 0.32021 0.32114 0.32237 0.32326 0.32520 0.32542 0.32672 0.32683 0.32696 0.32730 0.32763 0.32774 0.32826 0.32841 0.32891 0.32976 0.33045 0.33235 0.33807 0.33976 0.34029 0.34459 0.34998 0.35424 0.37227 0.38273 0.38495 0.41571 0.43029 0.43778 0.44929 0.45615 0.47113 0.48694 0.49752 0.50793 0.52957 0.56406 0.90684 0.99010 RFO step: Lambda=-1.26341197D-06. 1 2 3 0.00194414 0.00000628 0.00000000 0.00000492 0.00000159 0.00000159 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 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 D130 D131 D132 D133 D134 D135 D136 2.80590 1.87357 2.85379 2.72063 2.37356 2.61158 1.92034 2.64364 1.87054 2.90901 2.93117 2.10603 2.92428 2.09175 2.09155 2.92134 2.10235 2.09244 2.92369 2.08597 2.09745 2.92200 2.09197 2.09001 2.92402 2.09672 2.09628 2.91446 2.09778 2.09452 2.95424 2.09652 2.09454 2.89451 2.08560 2.89166 2.07445 2.09324 2.73673 2.65888 2.08888 2.08830 2.08497 2.79442 2.74056 2.67125 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1.90338 1.89516 1.90817 1.85197 2.00478 1.91905 1.91198 1.86994 1.89159 1.86072 2.01654 1.90537 1.89944 1.87739 1.89946 1.85939 1.87735 1.86763 1.84488 1.98785 1.94339 1.93442 1.97067 1.92353 1.87208 1.94369 1.88237 1.86658 2.17949 2.02097 2.08189 1.91542 1.94174 1.93737 1.88473 1.88720 1.89577 2.11408 2.06048 2.10779 2.07815 1.95915 2.24588 2.11740 2.09924 2.06655 2.15951 2.00772 2.11590 2.03524 2.13978 2.10814 2.08200 2.05942 2.14176 -3.10470 0.99844 -1.06882 1.98057 -2.16006 -0.09731 0.05965 -3.08685 0.07322 -3.07899 3.13921 -0.01024 3.02548 0.88983 -1.10942 -1.12532 3.02222 1.02297 0.98774 -1.14791 3.13603 1.09523 -1.02922 -3.03146 -0.98527 -3.10971 1.17123 -3.10813 1.05061 -0.95163 2.88775 0.76492 -1.26920 -1.28408 2.87628 0.84216 0.75163 -1.37120 2.87786 -3.06957 -0.94104 1.07894 -0.95387 1.17467 -3.08854 1.07398 -3.08067 -1.06070 -3.12182 1.03580 -0.97944 -0.98805 -3.11361 1.15433 1.03162 -1.09395 -3.10919 -1.17625 0.93416 2.97357 2.98332 -1.18945 0.84996 0.97426 3.08468 -1.15910 1.14926 -0.96867 -2.99161 -3.00379 1.16146 -0.86148 -0.99052 -3.10845 1.15179 -1.02722 -3.09388 0.98644 3.11885 1.05219 -1.15068 1.11712 -0.94954 3.13078 1.11058 -1.07533 -3.10133 -3.03967 1.05761 -0.96840 -1.03172 3.06556 1.03955 3.11940 -1.07901 1.03430 -1.09157 0.99320 3.10651 1.11600 -3.08241 -0.96910 -1.89209 1.20487 0.28286 -2.90337 2.32583 -0.86040 -0.12057 3.06471 3.06710 -0.03081 -3.09308 0.04870 0.00653 -3.13488 2.95725 -0.18983 -0.22921 2.90689 -3.11900 0.03384 0.06612 -3.06423 -3.13275 0.01655 0.00866 -3.12523 3.14019 -0.00012 -0.01173 3.13115 3.13595 -0.00700 -0.01383 3.12641 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000042 0.009092 0.001946 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.983353e-06 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 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 20 20 21 22 23 6 45 14 19 19 21 48 22 49 7 8 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 17 39 16 40 41 18 20 42 43 44 19 21 22 46 23 23 47 1.4848 0.9915 1.5102 1.4397 1.256 1.382 1.0162 1.399 0.9898 1.5394 1.5511 1.1145 1.5475 1.1069 1.1068 1.5459 1.1125 1.1073 1.5472 1.1038 1.1099 1.5463 1.107 1.106 1.5473 1.1095 1.1093 1.5423 1.1101 1.1084 1.5633 1.1094 1.1084 1.5317 1.1037 1.5302 1.0978 1.1077 1.4482 1.407 1.1054 1.1051 1.1033 1.4787 1.4502 1.4136 1.0938 1.4111 1.4054 1.0951 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 6 14 21 22 1 1 1 7 7 8 6 6 6 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 11 11 11 15 15 37 2 2 2 12 12 17 13 13 13 16 16 40 15 15 18 14 14 14 42 42 43 16 16 19 2 2 3 16 16 22 4 4 18 5 5 20 21 21 22 1 2 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 45 19 48 49 7 8 24 8 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 12 17 39 17 39 39 16 40 41 40 41 41 18 20 20 42 43 44 43 44 44 19 21 21 3 18 18 22 46 46 18 23 23 20 23 23 22 47 47 108.4551 118.7814 107.8517 111.1256 105.2706 110.708 109.0084 115.0165 108.8566 107.8515 113.6859 107.6858 108.8217 110.1652 110.0978 106.0758 114.116 108.2392 108.5879 109.1557 110.356 106.0564 112.3199 110.0683 109.7131 108.9717 109.3431 106.2364 114.3401 108.5522 110.0637 109.0445 108.4195 106.0977 114.3614 109.0522 109.0626 108.5924 109.3359 106.1131 114.8675 109.9383 109.5659 107.113 108.4186 106.5933 115.5926 109.1409 108.8367 107.5613 108.802 106.5343 107.577 106.9885 105.7003 113.9008 111.3552 110.8289 112.9048 110.227 107.2317 111.3796 107.8241 106.9793 124.8809 115.7727 119.2947 109.7309 111.2677 110.9982 107.991 108.1288 108.6207 121.1352 118.0443 120.7724 119.0508 112.2615 128.687 121.305 120.2717 118.4233 123.7338 115.0125 121.2508 116.6134 122.5817 120.8032 119.2698 118.0106 122.7196 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D129 D130 D131 D132 D133 D134 D135 45 45 45 19 19 19 14 14 48 48 49 49 1 1 1 8 8 8 24 24 24 1 1 1 7 7 7 24 24 24 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 2 2 2 12 12 12 39 39 39 13 13 40 40 41 41 15 15 20 20 15 15 18 18 16 16 21 21 16 16 19 19 16 16 46 46 4 4 18 18 5 5 20 1 1 1 2 2 2 2 2 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 6 6 6 14 14 14 19 19 21 21 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 7 8 24 12 17 39 3 18 18 23 20 23 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 2 17 39 2 17 39 2 17 39 16 40 41 16 40 41 16 40 41 42 43 44 42 43 44 42 43 44 18 20 18 20 18 20 19 21 19 21 22 46 22 46 2 3 2 3 4 23 4 23 5 23 5 23 22 47 22 47 21 47 21 -178.498 56.6234 -61.8567 113.5233 -123.7136 -5.5436 3.4149 -176.8435 4.1487 -176.4532 179.8788 -0.5918 173.1361 50.7927 -63.774 -64.73 172.9266 58.3599 56.3912 -65.9523 179.4811 63.0165 -58.7227 -173.4353 -56.1355 -177.8747 67.4127 -177.8031 60.4577 -54.2548 165.511 43.9016 -72.6564 -73.5247 164.866 48.3079 43.1223 -78.487 164.9549 -176.0041 -54.0269 61.6913 -54.7714 67.2059 -177.0759 61.4079 -176.6149 -60.8967 -178.8288 59.3914 -56.0754 -56.5953 -178.3751 66.158 59.1282 -62.6516 -178.1185 -67.4556 53.4177 170.2466 170.837 -68.2897 48.5392 55.7412 176.6145 -66.5566 65.8457 -55.5111 -171.4042 -172.1227 66.5205 -49.3726 -56.7592 -178.116 65.9908 -58.9109 -177.3104 56.4706 178.6792 60.2797 -65.9393 64.0042 -54.3953 179.3857 63.6688 -61.6018 -177.7138 -174.1287 60.6007 -55.5113 -59.0997 175.6297 59.5177 178.7168 -61.8297 59.2619 -62.5474 56.9061 177.9977 63.9474 -176.5992 -55.5075 -108.2896 69.0672 16.3546 -166.2886 133.4383 -49.2049 -7.011 175.4939 175.7184 -1.7768 -177.1069 2.8567 0.4069 -179.6295 169.4029 -10.8866 -13.1701 166.5404 -178.7195 1.9185 3.7758 -175.5862 -179.5345 0.9271 0.5013 -179.0371 179.9455 0.0091 -0.64 179.4236 179.6858 -0.381 -0.804 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.1895999999998 AuxInfo=1/0/N:17,11,13,9,10,12,15,7,8,20,23,14,16,6,22,21,18,19,1,5,4,3,2/CRV:10.3,11.3,13.3,15.3,16.3,17.3,18.3,22.1/rA:49OOO1OOCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s9;s10;s11;s2s12;s13;s15;s14;s16;s2s3s18;s16;s4s18;s5s20;s21s22;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s17;s17;s17;s1;s20;s23;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.676030 0.000000 5.467427 2.239294 0.000000 7.585219 2.481513 4.150753 0.000000 9.926424 6.285192 6.473269 4.707983 0.000000 1.448522 4.767655 4.161451 6.814887 9.024471 0.000000 2.338901 4.751610 4.099167 6.391505 7.900735 1.534549 0.000000 2.460639 3.611280 3.309415 5.888844 8.773091 1.536807 2.587602 0.000000 3.729157 4.557508 3.312920 6.113183 7.087337 2.541461 1.531065 3.174018 0.000000 2.980941 2.906148 3.573787 4.900056 8.201589 2.553910 3.078795 1.531610 3.817367 0.000000 4.865668 4.802127 3.802224 5.738170 5.824849 3.876757 2.531078 4.402848 1.533835 4.635347 0.000000 4.371669 2.406775 3.696417 4.418536 8.417290 3.929309 4.536260 2.562073 5.026403 1.532525 5.755179 0.000000 6.220243 5.222643 3.856300 5.933601 5.245747 5.068356 3.906382 5.402460 2.551899 5.730170 1.534143 6.628311 0.000000 5.354320 1.478401 2.701076 3.753108 7.757271 4.537435 4.992519 3.096349 5.016249 2.554051 5.648229 1.529768 6.182657 0.000000 6.680851 4.343390 2.865037 5.024088 4.808613 5.395805 4.529873 5.295347 3.163066 5.550286 2.567941 6.117266 1.537437 5.354639 0.000000 7.022994 3.675761 3.005697 3.714444 3.628598 5.865890 4.975357 5.547616 3.914629 5.388305 3.114730 5.750592 2.525410 4.965813 1.502860 0.000000 6.756891 2.370265 3.812009 3.872128 8.257755 6.019189 6.506649 4.536448 6.488085 3.915580 7.023591 2.552177 7.418471 1.519549 6.408781 5.847531 0.000000 6.615821 2.346575 2.431775 2.454899 4.173001 5.534743 4.896074 4.899606 4.150220 4.480506 3.699997 4.572453 3.600930 3.736637 2.576183 1.430239 4.518623 0.000000 5.751532 1.395335 1.213983 2.959678 5.627323 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2.807001 4.875635 4.539800 4.225705 3.652555 2.956187 5.609821 4.173488 5.953701 5.338303 3.853257 3.807993 2.205853 3.100032 2.538944 2.941398 4.309647 1.768519 0.000000 5.098754 5.988922 5.063612 6.657347 6.356528 4.293804 2.802756 5.138453 2.178407 5.389902 1.109536 6.665245 2.172564 6.755964 3.559367 4.126070 8.213059 4.776723 5.077664 4.604066 5.698171 5.561999 6.048792 4.597588 2.734738 2.954358 6.170401 5.025267 3.085936 2.524305 5.756398 4.612995 0.000000 5.022699 4.400056 3.904005 4.887601 5.253219 4.127309 2.776498 4.465253 2.178370 4.310695 1.109305 5.375149 2.182068 5.359220 2.858900 2.839815 6.739840 3.165767 3.586116 3.472676 3.981178 4.238697 4.459939 4.724075 3.288946 2.448929 5.575079 4.311104 2.539570 3.094522 4.806034 3.343222 1.773363 0.000000 4.588753 3.414337 4.496112 5.462773 9.652233 4.248460 5.165013 2.807937 5.691646 2.189497 6.687083 1.110099 7.562998 2.149067 7.091392 6.817042 2.794834 5.655926 4.420042 8.031555 6.054223 8.294621 7.417333 4.887045 6.112344 4.938901 2.557462 3.163298 5.014008 6.391611 2.569450 3.090085 7.470407 6.314805 0.000000 5.048766 2.714193 4.547162 4.104983 8.477627 4.770444 5.220009 3.535529 5.741037 2.183411 6.363538 1.108373 7.262942 2.165013 6.787110 6.164322 2.769038 4.870343 3.982567 7.185003 4.895296 7.189244 6.161413 5.657999 6.177363 4.643856 3.771006 3.905927 5.142614 6.658640 2.435333 2.541385 7.133399 5.721438 1.778640 0.000000 6.578233 6.137507 4.423049 6.991703 6.250293 5.348324 4.260248 5.827691 2.812621 6.368629 2.179632 7.326691 1.109431 6.904620 2.172883 3.505697 8.215367 4.581847 4.831330 4.094306 5.826559 5.442881 6.186593 5.289944 4.507737 4.720618 6.779786 5.228804 3.104945 2.602922 7.079634 5.681880 2.540809 3.094867 8.076043 7.985594 0.000000 7.143142 6.047666 4.864951 6.255042 4.696227 6.067331 4.741222 6.468474 3.532612 6.603849 2.174900 7.516727 1.108383 7.121327 2.188470 2.810600 8.370482 4.056357 4.817333 2.852407 4.982632 4.074168 4.996705 6.303968 5.000784 4.805146 7.531915 5.999499 3.849756 3.799222 7.238987 5.696170 2.423338 2.542978 8.428578 7.954887 1.777429 0.000000 5.389252 2.097775 2.229988 4.565293 8.207118 4.349637 4.879358 2.918201 4.664787 2.857007 5.544276 2.199157 5.955536 1.103652 5.128199 4.997105 2.183200 3.973508 2.512409 6.323836 4.750978 6.808764 6.148299 4.742017 5.965956 4.872875 3.192440 2.310890 3.661142 5.276261 3.891906 3.130186 6.542601 5.330129 2.539592 3.096476 6.404363 6.876057 0.000000 6.422068 4.077818 2.117698 5.224214 5.796908 5.015666 4.366155 4.782833 2.956354 5.140657 2.908575 5.643869 2.199023 4.838644 1.097754 2.184327 5.968647 2.781277 2.667850 3.410202 4.213362 4.628466 4.958063 5.119525 5.140516 4.637075 5.680672 3.916014 2.300551 3.245832 6.103702 4.528900 3.926771 3.232933 6.396266 6.330170 2.509500 3.099608 4.305302 0.000000 7.914795 5.352612 3.697286 5.824876 4.905863 6.568199 5.667180 6.482792 4.201076 6.719425 3.545434 7.215805 2.167238 6.351700 1.107694 2.146195 7.346609 3.394480 3.926887 2.669650 4.569313 4.044196 4.827982 6.669032 6.266935 5.853715 7.422813 5.669578 3.861302 4.379817 7.628243 5.962319 4.331673 3.857229 8.046264 7.776378 2.434494 2.480039 5.926842 1.772638 0.000000 7.016234 3.417243 4.572011 5.224660 9.660839 6.347934 7.070034 4.800288 7.108593 4.300561 7.922350 2.849150 8.369112 2.170535 7.431008 6.997075 1.105390 5.724846 4.480158 8.167607 5.974652 8.314775 7.335649 6.820761 8.131411 6.874689 4.651889 4.574328 6.159687 7.771419 4.977767 4.797689 8.898429 7.529406 2.614820 3.141372 8.899386 9.207501 2.545896 6.688810 8.163493 0.000000 7.291662 2.716057 4.621910 3.781190 8.480464 6.679932 7.080150 5.235585 7.124772 4.269231 7.627594 2.829010 8.082420 2.189810 7.133067 6.355748 1.105078 4.944901 4.046618 7.329207 4.792225 7.205810 6.057679 7.367446 8.147892 6.633082 5.393790 5.099844 6.246544 7.970717 4.876413 4.435265 8.590343 7.014190 3.148085 2.565669 8.801757 8.758590 3.106595 6.619927 7.893662 1.788205 0.000000 7.679365 2.689803 3.764392 4.162417 8.321506 6.768744 7.156200 5.309745 6.857478 4.781682 7.405149 3.530506 7.568134 2.185086 6.405484 5.832284 1.103321 4.585738 3.524538 6.908625 4.786460 7.012720 6.077913 7.242482 8.261520 6.932545 5.489806 4.811801 5.833005 7.549993 5.656714 4.896369 8.462432 6.980917 3.805391 3.777706 8.156132 8.315431 2.510326 5.761931 7.001484 1.788343 1.793638 0.000000 0.991453 6.234226 6.176661 8.108567 10.855747 2.029706 3.277225 2.645253 4.576335 3.335446 5.833916 4.510468 7.155362 5.628279 7.572390 7.885591 6.900702 7.363718 6.442397 9.018744 8.130041 9.640513 9.241888 2.394306 3.450467 3.566454 2.440501 3.623138 4.735491 4.849959 2.901045 4.006256 6.024479 5.902333 4.384048 5.129739 7.330731 7.999086 5.460751 7.006813 8.587520 6.856937 7.324126 7.723690 0.000000 8.782510 5.876505 5.130668 5.290363 2.577144 7.672570 6.483638 7.644347 5.324172 7.427480 4.083244 7.929985 3.045189 7.225878 2.659900 2.174358 8.142177 3.462213 4.717733 1.093833 3.912578 2.160225 3.427505 8.062219 6.990443 6.279306 8.701727 7.075130 5.222849 5.819217 8.164867 6.433552 4.610721 3.869900 8.939730 8.174404 3.824248 2.459274 7.167446 3.714989 2.504064 9.130237 8.374034 7.868605 9.587945 0.000000 9.235731 4.788929 5.861748 2.525933 2.762687 8.475330 7.619723 7.917277 7.134850 6.911258 6.279619 6.814813 6.185667 6.248726 5.483644 3.959102 6.617557 3.469832 4.699003 3.459052 2.154530 2.199585 1.095122 9.279166 8.379470 6.881463 8.843294 7.653049 6.763013 8.092106 7.449233 5.962532 6.954691 5.354915 7.882570 6.470139 7.250968 5.992951 6.833715 6.036067 5.904383 7.715913 6.261901 6.484105 9.908084 4.349099 0.000000 6.941914 1.583650 3.622942 1.016202 5.638254 6.170202 5.906121 5.146608 5.692477 4.051341 5.639880 3.487017 5.971384 2.830339 5.090830 3.941130 3.188890 2.511481 2.445391 4.658773 1.950280 4.375753 3.206984 6.979851 6.917748 5.270900 5.851524 4.920527 4.983946 6.685332 4.745049 3.454996 6.570626 4.825914 4.479584 3.220323 6.894523 6.400671 3.623046 4.978233 5.869300 4.262719 2.910799 3.333731 7.361904 5.743352 3.520467 0.000000 10.524493 6.702937 7.142557 4.785097 0.989849 9.696202 8.568748 9.423843 7.856963 8.638241 6.642065 8.809539 6.189249 8.212076 5.723388 4.435488 8.740216 4.730747 6.187705 3.238911 3.925344 1.983694 2.526036 10.388170 9.140278 7.942908 10.449591 9.078192 7.688908 8.655260 9.184790 7.590610 7.099543 5.897431 9.902083 8.601161 7.165158 5.605062 8.602641 6.589555 5.814575 9.841482 8.525135 8.506799 11.315624 3.551534 2.408351 5.705361 0.000000 0.3288429 0.1878268 0.1393984 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 271 271 272 273 274 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 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= 18145 NPrTT= 91512 LenC2= 16071 LenP2D= 50116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.43D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 270 270 271 271 271 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1075.72939722103 -1075.78228778668 -0.052890565658 -1076.10740056946 -0.325112782775 -1074.60880959824 1.498590971220 -1076.08914280451 -1.480333206272 -1076.26168150825 -0.172538703736 -1076.26247763281 -0.000796124561 -1076.26308412796 -0.000606495154 -1076.26316705950 -0.000082931543 -1076.26317291690 -0.000005857394 -1076.26323108251 -0.000058165615 -1076.26323142061 -0.000000338101 -1076.26323147506 -0.000000054448 -1076.26323182270 -0.000000347637 -1076.26323186138 -0.000000038685 -1076.26323186265 -0.000000001270 -1076.26323186283 -0.000000000174 -1076.26323186280 0.000000000031 -1076.26323186 18 1.072026273635e+03 -6.754371639898e+03 2.485676956589e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737712. IVT= 260604 IEndB= 260604 NGot= 939524096 MDV= 143118837 LenX= 143118837 LenY= 143038872 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16565055e-01 -1.24046212e+00 -7.95368235e-03 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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005994664 0.010197363 -0.021240565 0.000227814 -0.016861654 -0.016008322 -0.030362428 0.024064512 0.055547048 -0.016610737 -0.039947056 -0.012463145 0.028841097 0.007370781 -0.012096972 -0.001766596 0.005886873 0.002057361 -0.001823721 0.001913400 0.003044844 0.008532273 0.003245480 0.010037658 0.002026271 -0.005331745 0.001758115 0.001443988 0.002396569 -0.006754820 0.001275033 0.004002717 -0.000219374 -0.005099956 -0.001682575 -0.005286368 0.005615282 0.011418813 -0.000949303 -0.004609390 -0.005138207 0.001684735 -0.010361272 -0.000015290 0.021557995 0.001517892 -0.002132318 0.007221076 -0.000827480 -0.007191721 0.006855319 0.004236291 0.010390716 0.001940561 0.027197985 -0.016620274 -0.034794553 -0.001665045 -0.000230605 -0.000701324 0.004359614 0.001177638 -0.002524533 -0.006060107 -0.000644755 0.002863008 -0.004960571 0.006541627 0.006484693 0.006926339 -0.000725817 0.003616520 -0.001183530 -0.001277084 0.002318962 -0.000620775 -0.000988256 0.002111390 -0.004778102 -0.001300151 -0.000256426 -0.005382160 0.000435833 -0.003857348 -0.000974165 0.005878272 -0.003862987 -0.000066526 0.002527297 0.000665712 0.000453627 -0.000486557 0.000935494 -0.002777552 -0.003117266 0.000706636 -0.000971523 0.001068265 -0.000109694 -0.000203100 -0.000731993 0.000099889 -0.000810043 -0.000031025 0.002115235 0.001977572 -0.001493592 0.002035050 -0.001286135 0.000108901 0.000018500 0.000851081 -0.000289337 0.000254987 0.002135308 -0.004156668 -0.006743625 0.010232629 0.004221315 -0.006056088 0.001492684 0.001800902 -0.003591896 -0.004998302 -0.002109828 0.001261222 0.000428472 -0.000269703 -0.006499459 0.002212860 0.000517110 0.003952591 -0.012921560 -0.011333102 0.003105676 0.001402977 0.002354410 0.001117879 0.002398623 -0.004260988 -0.003985184 0.013340753 0.018379196 -0.000218233 -0.002011025 0.002469576 0.002852062 0.055547048 0.009806647 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1076.28387611078 -1076.28394843596 -0.000072325182 -1076.28394428222 0.000004153743 -1076.28394990414 -0.000005621927 -1076.28394995396 -0.000000049821 -1076.28394997972 -0.000000025755 -1076.28394998240 -0.000000002686 -1076.28394998257 -0.000000000170 -1076.28394998262 -0.000000000044 -1076.28394998263 -0.000000000009 -1076.28394998 10 1.070971705778e+03 -6.678217345942e+03 2.448219763290e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737712. IVT= 260604 IEndB= 260604 NGot= 939524096 MDV= 143118837 LenX= 143118837 LenY= 143038872 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= 39903 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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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 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 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 1.13238 0.85944 0.94569 0.92675 1.02629 1.26954 1.13294 0.26547 0.47763 0.41414 1.13234 0.85941 0.93092 0.93162 1.09049 1.12947 1.20834 0.35921 0.35590 0.43451 1.13250 0.85915 0.96999 0.87277 1.16824 1.16955 1.04787 0.36616 0.41126 0.27515 1.13228 0.85945 0.94603 0.89576 1.14961 1.08786 1.22774 0.32304 0.33331 0.46195 1.13231 0.85943 0.94971 0.89866 1.06928 1.20537 1.17959 0.31254 0.42829 0.39015 1.17450 0.81403 0.73978 0.58946 0.82078 0.89607 0.80175 0.10982 0.07481 0.05659 1.17427 0.81418 0.72332 0.63541 0.87143 0.90838 0.88796 0.06355 0.18375 0.15628 1.17430 0.81419 0.72298 0.63702 0.90127 0.86417 0.89606 0.19850 0.06792 0.19606 1.17427 0.81423 0.72033 0.63205 0.85960 0.92645 0.87811 0.07268 0.20050 0.13968 1.17426 0.81423 0.72027 0.63697 0.92008 0.85119 0.89459 0.15907 0.06267 0.14226 1.17430 0.81422 0.72274 0.62763 0.85870 0.91371 0.88066 0.05980 0.17615 0.14498 1.17430 0.81417 0.72405 0.64418 0.88911 0.88656 0.88439 0.14197 0.11373 0.13304 1.17433 0.81420 0.72448 0.64048 0.89439 0.85834 0.88830 0.14174 0.14276 0.12954 1.17451 0.81400 0.74945 0.54343 0.69710 0.87696 0.94681 0.03594 -0.00425 0.12282 1.17423 0.81414 0.71706 0.72488 0.93434 0.86830 0.88167 0.22852 0.10968 0.15283 1.17447 0.81380 0.75793 0.43671 0.87817 0.86022 0.81000 -0.07415 -0.15139 0.01756 1.17422 0.81431 0.72486 0.70658 0.92774 0.86176 0.93064 0.22058 0.12355 0.22678 1.17421 0.81390 0.73205 0.53028 0.86623 0.89717 0.87969 0.08526 0.00178 0.08802 1.17464 0.81369 0.79722 0.27079 0.86437 0.76121 0.80680 0.09025 0.10497 0.08969 1.17426 0.81404 0.74203 0.57012 0.89539 0.90437 0.85657 0.16025 0.24492 0.20631 1.17448 0.81382 0.77293 0.35661 0.90231 0.78004 0.83135 0.02788 0.06047 0.09968 1.17450 0.81394 0.78003 0.30632 0.76771 0.89722 0.85502 0.02566 -0.01518 0.05762 1.17422 0.81412 0.73640 0.57171 0.89218 0.89155 0.88715 0.20990 0.14352 0.23392 0.51834 0.28930 0.51238 0.26807 0.51409 0.27263 0.51369 0.29594 0.51225 0.24885 0.51674 0.23897 0.51430 0.28665 0.51125 0.26502 0.51512 0.26018 0.51419 0.29052 0.51371 0.28069 0.51016 0.30286 0.51218 0.27767 0.51357 0.28767 0.51595 0.27255 0.51188 0.22546 0.50955 0.20368 0.51258 0.27927 0.50752 0.27368 0.50881 0.27364 0.50862 0.25366 0.49188 0.18014 0.51156 0.22463 0.50790 0.24017 0.45014 0.15079 0.48297 0.15508 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 O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.450264 -0.432230 -0.272656 -0.417021 -0.425326 -0.077603 -0.418552 -0.472468 -0.417904 -0.375588 -0.372895 -0.405492 -0.408554 0.043230 -0.605653 0.476681 -0.711020 -0.068591 0.226365 -0.568261 0.180430 0.337163 -0.554671 0.192354 0.219555 0.213276 0.190370 0.238901 0.244296 0.199047 0.223731 0.224702 0.195289 0.205601 0.186980 0.210150 0.198757 0.211493 0.262664 0.286770 0.208145 0.218807 0.217549 0.237717 0.327971 0.263811 0.251929 0.399067 0.361950 0.00000 -3.66160662e-01 -8.67012656e-01 9.46182695e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9307 -2.2037 0.2405 2.4043 -124.5492 -134.9690 -143.2398 9.5017 -11.9530 4.2963 9.7035 -0.7163 -8.9872 9.5017 -11.9530 4.2963 39.6346 -35.3674 -8.4858 -4.3200 -67.2310 -21.7341 51.9976 -6.3490 26.1028 -9.8409 -5352.9253 -3382.0506 -957.8375 -138.0401 -380.3107 -17.7328 -117.0190 -29.4899 -91.1845 -1717.7961 -1103.9096 -744.2604 78.7343 9.3542 -3.8925 0 -1076.28395 4.769E-9 7.395E-5 7.2143067,-0.5325585,-6.6817482,7.0642813,-8.8867557,3.1941727 C01 [X(C18H26O5)] -0.3661607 -0.8670127 0.0946183 @ 0.000022504 0.000004483 -0.000131024 -0.000049597 -0.000098485 -0.000086552 -0.000065754 0.000051469 0.000188101 -0.000146493 -0.000007340 0.000144058 -0.000001075 -0.000014722 0.000012006 -0.000090374 0.000110264 -0.000103241 0.000080641 0.000084100 0.000154871 0.000076832 -0.000087731 0.000184819 0.000003567 0.000021092 -0.000144771 0.000063978 -0.000058863 -0.000073868 -0.000064153 -0.000046930 -0.000005907 -0.000105023 0.000020209 0.000045917 0.000119802 0.000096402 0.000100112 0.000137741 0.000028898 -0.000047035 -0.000041058 0.000025319 -0.000037225 0.000015598 0.000129560 -0.000013950 -0.000067813 -0.000023037 0.000041840 0.000277598 0.000049793 -0.000058447 -0.000199196 0.000058305 -0.000068228 -0.000193771 -0.000061232 0.000031834 0.000022278 -0.000133645 -0.000077776 0.000138845 -0.000088570 -0.000149312 -0.000061501 0.000182720 0.000173196 -0.000012553 -0.000053997 -0.000026181 -0.000038723 -0.000025395 0.000017022 0.000018118 0.000046321 -0.000001528 0.000034195 -0.000014942 -0.000002152 -0.000028008 0.000032596 -0.000070140 0.000011283 -0.000124184 0.000081116 -0.000019214 0.000019826 -0.000022573 -0.000029590 -0.000007382 0.000011352 0.000011010 -0.000047059 0.000016661 0.000015084 -0.000025565 0.000010537 0.000018769 -0.000017296 -0.000025714 0.000013347 0.000004125 -0.000017240 0.000079435 0.000002124 -0.000006788 0.000018947 -0.000013499 0.000013442 -0.000043266 0.000019086 0.000007232 0.000000119 -0.000002862 -0.000009412 0.000017338 0.000001266 -0.000003791 -0.000029705 -0.000056491 0.000064574 0.000006786 -0.000009244 -0.000010038 0.000009394 -0.000010805 -0.000052710 0.000020823 -0.000009778 0.000009624 -0.000079459 0.000011104 0.000064941 0.000027882 0.000025735 -0.000004576 0.000024964 -0.000041183 -0.000038925 0.000098981 0.000023341 -0.000124885 -0.000019532 0.000032102 0.000040732 296.1895999999998 AuxInfo=1/0/N:17,11,13,9,10,12,15,7,8,20,23,14,16,6,22,21,18,19,1,5,4,3,2/CRV:10.3,11.3,13.3,15.3,16.3,17.3,18.3,22.1/rA:49OOO1OOCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s9;s10;s11;s2s12;s13;s15;s14;s16;s2s3s18;s16;s4s18;s5s20;s21s22;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s17;s17;s17;s1;s20;s23;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000216284 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C18H26O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.1895999999998 0 1 AuxInfo=1/0/N:17,11,13,9,10,12,15,7,8,20,23,14,16,6,22,21,18,19,1,5,4,3,2/CRV:10.3,11.3,13.3,15.3,16.3,17.3,18.3,22.1/rA:49OOO1OOCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s9;s10;s11;s2s12;s13;s15;s14;s16;s2s3s18;s16;s4s18;s5s20;s21s22;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s17;s17;s17;s1;s20;s23;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19970.inp" -scrdir="/scratch/" chk=000216284-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 000216284 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000266 0.000099 0.070329 0.024770 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.415600e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2082.7419269555 282 656 282 87 87 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 0 296.1895999999998 AuxInfo=1/0/N:17,11,13,9,10,12,15,7,8,20,23,14,16,6,22,21,18,19,1,5,4,3,2/CRV:10.3,11.3,13.3,15.3,16.3,17.3,18.3,22.1/rA:49OOO1OOCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s9;s10;s11;s2s12;s13;s15;s14;s16;s2s3s18;s16;s4s18;s5s20;s21s22;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s17;s17;s17;s1;s20;s23;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.891454 0.000000 5.789886 2.325190 0.000000 7.606148 2.490693 4.217647 0.000000 10.048786 6.427288 6.568592 4.815480 0.000000 1.484820 4.959505 4.452014 6.845131 9.144032 0.000000 2.403831 4.922656 4.332964 6.384946 7.976951 1.539385 0.000000 2.497883 3.801722 3.592536 5.960815 8.942053 1.551109 2.606741 0.000000 3.821491 4.665574 3.465034 6.091573 7.149389 2.584233 1.547462 3.196650 0.000000 3.077924 2.994946 3.735857 4.859683 8.295268 2.599083 3.126209 1.545906 3.814577 0.000000 4.969550 4.982733 3.970051 5.779563 5.894918 3.940058 2.570370 4.488958 1.547150 4.708854 0.000000 4.471015 2.462898 3.805228 4.444746 8.565324 3.987932 4.598527 2.598291 5.032550 1.546253 5.851555 0.000000 6.356140 5.374457 3.963040 5.996646 5.312206 5.169219 3.970004 5.516799 2.600546 5.799827 1.547323 6.714452 0.000000 5.522179 1.510160 2.786774 3.832397 7.930222 4.676634 5.108427 3.232732 5.072390 2.602912 5.782287 1.542267 6.303187 0.000000 6.883527 4.495879 2.942333 5.129443 4.873827 5.567425 4.648321 5.479942 3.245350 5.657255 2.632109 6.233975 1.563317 5.496578 0.000000 7.183275 3.774664 3.031013 3.780705 3.700938 5.998863 5.067189 5.697814 3.964066 5.455282 3.191038 5.835761 2.578284 5.068026 1.530199 0.000000 6.902617 2.445078 3.886808 4.139070 8.573762 6.143921 6.637473 4.646575 6.570552 3.970803 7.211796 2.576607 7.599769 1.531707 6.612874 6.040401 0.000000 6.752824 2.423311 2.467031 2.497825 4.247731 5.650858 4.967375 5.040140 4.174098 4.523163 3.768258 4.643077 3.655282 3.831253 2.640727 1.448214 4.719564 0.000000 5.979122 1.439695 1.256033 2.977815 5.724169 4.806627 4.504598 3.921740 3.823886 3.555589 3.996242 3.515506 4.106498 2.539073 3.091753 2.549237 3.580092 1.478744 0.000000 8.249102 4.882033 4.423175 4.198250 2.393109 7.160437 6.065128 6.970709 5.016253 6.609049 3.909059 7.000216 3.152808 6.283503 2.488670 1.407018 7.153008 2.463958 3.823977 0.000000 7.519426 2.783218 3.731644 1.381988 3.731158 6.606458 5.913646 5.930812 5.357737 5.075067 4.813902 4.992154 4.811998 4.289475 3.930442 2.485041 4.888529 1.450245 2.546431 2.819274 0.000000 8.877255 5.051297 5.205103 3.652149 1.398955 7.921179 6.854493 7.619073 6.025606 6.984382 4.926004 7.217865 4.439871 6.547858 3.815781 2.458601 7.238398 2.850660 4.327501 1.413567 2.430123 0.000000 8.551425 4.193071 4.939458 2.355889 2.459594 7.682492 6.792268 7.173268 6.176328 6.317949 5.315077 6.338634 5.134856 5.698361 4.388790 2.864393 6.238755 2.493546 3.842261 2.451097 1.411107 1.405375 0.000000 2.127125 5.653408 4.740842 7.671208 9.765123 1.114462 2.172714 2.169748 2.796882 3.532710 4.289907 4.765140 5.340409 5.278716 5.769756 6.448065 6.705011 6.247419 5.341191 7.649024 7.343789 8.548442 8.419702 0.000000 2.528279 6.006966 5.368874 7.334339 8.527782 2.151803 1.106905 3.526880 2.191083 4.087434 2.935628 5.604377 4.356238 6.200731 5.315301 5.834060 7.726569 5.894777 5.555821 6.699933 6.808930 7.513528 7.565072 2.513370 0.000000 2.656275 4.516479 4.428908 5.685882 7.445818 2.166583 1.106799 2.836018 2.190140 2.760169 2.698922 4.230637 4.182053 4.860548 4.776659 4.858469 6.352605 4.593864 4.287471 5.751408 5.313150 6.340213 6.149578 3.084144 1.768824 0.000000 2.720129 4.472428 4.339670 6.741058 9.989723 2.173433 3.537257 1.112514 4.191332 2.180871 5.558078 2.806191 6.550217 3.556226 6.463551 6.712942 4.758394 5.991958 4.758463 8.016162 6.844502 8.648277 8.137626 2.481587 4.314415 3.823957 0.000000 3.439076 3.432579 2.676419 5.728604 8.537081 2.174149 2.907055 1.107273 2.920456 2.192430 4.222564 2.873869 4.979114 2.936851 4.739526 5.081561 4.352064 4.501817 3.274565 6.431144 5.563954 7.189273 6.827221 2.443192 3.902230 3.276308 1.773460 0.000000 4.126378 3.804923 2.395833 5.476312 7.005967 2.726023 2.187555 2.769389 1.103847 3.383955 2.173149 4.354494 2.815967 4.158139 2.880798 3.528991 5.616161 3.530348 2.911326 4.777060 4.809751 5.768622 5.789951 2.949556 3.092019 2.654316 3.756061 2.182291 0.000000 4.178922 5.566667 4.038802 7.099913 7.880778 2.941726 2.187526 3.740463 1.109922 4.658713 2.182469 5.857084 2.843714 5.846105 3.615308 4.650596 7.318329 5.038724 4.637730 5.674244 6.310650 6.813850 7.093536 2.720742 2.456208 3.093502 4.574341 3.376841 1.770744 0.000000 2.687780 3.925958 4.823168 5.487954 8.897038 2.787586 3.364468 2.168944 4.404732 1.107022 5.250124 2.175658 6.504685 3.532336 6.540585 6.303710 4.743520 5.395672 4.572629 7.359888 5.795357 7.648648 6.949366 3.807091 4.121561 2.862006 2.544259 3.093182 4.201396 5.230461 0.000000 3.495769 2.596122 3.376462 4.120550 7.238735 2.870112 2.811003 2.187723 3.310997 1.105983 3.899873 2.166750 4.985877 2.807001 4.875635 4.539801 4.225705 3.652555 2.956188 5.609821 4.173487 5.953700 5.338303 3.853256 3.807993 2.205853 3.100031 2.538944 2.941397 4.309646 1.768518 0.000000 5.098754 5.988922 5.063613 6.657347 6.356529 4.293804 2.802756 5.138453 2.178408 5.389902 1.109536 6.665244 2.172564 6.755964 3.559367 4.126071 8.213060 4.776723 5.077664 4.604066 5.698171 5.561999 6.048792 4.597588 2.734739 2.954358 6.170401 5.025266 3.085936 2.524305 5.756397 4.612995 0.000000 5.022699 4.400056 3.904005 4.887601 5.253219 4.127310 2.776498 4.465253 2.178370 4.310696 1.109305 5.375149 2.182067 5.359221 2.858900 2.839815 6.739841 3.165767 3.586116 3.472676 3.981178 4.238697 4.459938 4.724075 3.288946 2.448929 5.575078 4.311104 2.539569 3.094522 4.806034 3.343223 1.773363 0.000000 4.588754 3.414337 4.496111 5.462773 9.652233 4.248459 5.165012 2.807936 5.691645 2.189497 6.687083 1.110099 7.562997 2.149066 7.091392 6.817041 2.794834 5.655926 4.420042 8.031555 6.054223 8.294620 7.417333 4.887044 6.112344 4.938901 2.557462 3.163298 5.014008 6.391610 2.569450 3.090084 7.470406 6.314805 0.000000 5.048767 2.714194 4.547162 4.104983 8.477628 4.770444 5.220009 3.535530 5.741037 2.183411 6.363538 1.108374 7.262942 2.165013 6.787111 6.164323 2.769037 4.870343 3.982568 7.185004 4.895296 7.189244 6.161413 5.657999 6.177363 4.643857 3.771006 3.905927 5.142614 6.658640 2.435334 2.541386 7.133400 5.721439 1.778640 0.000000 6.578233 6.137507 4.423049 6.991703 6.250293 5.348325 4.260249 5.827692 2.812622 6.368629 2.179632 7.326691 1.109431 6.904621 2.172883 3.505697 8.215368 4.581847 4.831329 4.094306 5.826559 5.442881 6.186593 5.289946 4.507737 4.720619 6.779786 5.228804 3.104946 2.602923 7.079634 5.681881 2.540809 3.094867 8.076043 7.985595 0.000000 7.143142 6.047666 4.864951 6.255042 4.696228 6.067331 4.741222 6.468473 3.532612 6.603850 2.174900 7.516727 1.108383 7.121327 2.188470 2.810600 8.370483 4.056357 4.817332 2.852407 4.982632 4.074168 4.996705 6.303968 5.000784 4.805146 7.531914 5.999498 3.849756 3.799222 7.238987 5.696170 2.423338 2.542978 8.428577 7.954888 1.777428 0.000000 5.389252 2.097776 2.229988 4.565293 8.207119 4.349637 4.879358 2.918201 4.664787 2.857007 5.544276 2.199157 5.955535 1.103652 5.128199 4.997106 2.183201 3.973508 2.512410 6.323837 4.750979 6.808765 6.148299 4.742017 5.965956 4.872875 3.192440 2.310890 3.661142 5.276261 3.891907 3.130187 6.542601 5.330129 2.539592 3.096477 6.404364 6.876057 0.000000 6.422069 4.077818 2.117698 5.224214 5.796908 5.015667 4.366156 4.782833 2.956354 5.140658 2.908575 5.643869 2.199023 4.838644 1.097754 2.184327 5.968648 2.781277 2.667849 3.410202 4.213362 4.628466 4.958063 5.119526 5.140517 4.637075 5.680672 3.916014 2.300552 3.245833 6.103702 4.528901 3.926772 3.232933 6.396266 6.330171 2.509500 3.099608 4.305302 0.000000 7.914795 5.352612 3.697286 5.824876 4.905864 6.568199 5.667180 6.482791 4.201076 6.719425 3.545433 7.215805 2.167238 6.351700 1.107694 2.146195 7.346609 3.394480 3.926886 2.669650 4.569313 4.044196 4.827981 6.669032 6.266935 5.853715 7.422813 5.669578 3.861301 4.379817 7.628242 5.962319 4.331673 3.857229 8.046263 7.776378 2.434494 2.480038 5.926842 1.772637 0.000000 7.016234 3.417243 4.572010 5.224660 9.660840 6.347933 7.070033 4.800288 7.108593 4.300560 7.922349 2.849150 8.369111 2.170535 7.431008 6.997074 1.105389 5.724845 4.480158 8.167607 5.974652 8.314774 7.335649 6.820761 8.131411 6.874689 4.651889 4.574328 6.159686 7.771418 4.977767 4.797688 8.898429 7.529406 2.614819 3.141372 8.899386 9.207500 2.545896 6.688810 8.163493 0.000000 7.291663 2.716056 4.621909 3.781190 8.480464 6.679931 7.080149 5.235584 7.124771 4.269231 7.627594 2.829010 8.082420 2.189810 7.133066 6.355747 1.105077 4.944900 4.046618 7.329207 4.792225 7.205809 6.057679 7.367445 8.147892 6.633081 5.393790 5.099844 6.246544 7.970716 4.876413 4.435264 8.590343 7.014190 3.148085 2.565669 8.801757 8.758590 3.106595 6.619926 7.893662 1.788205 0.000000 7.679365 2.689803 3.764391 4.162417 8.321506 6.768744 7.156199 5.309745 6.857477 4.781681 7.405149 3.530506 7.568134 2.185086 6.405484 5.832283 1.103321 4.585738 3.524538 6.908625 4.786460 7.012720 6.077913 7.242482 8.261520 6.932545 5.489806 4.811801 5.833005 7.549993 5.656714 4.896369 8.462432 6.980917 3.805391 3.777706 8.156132 8.315431 2.510326 5.761930 7.001484 1.788343 1.793637 0.000000 0.991453 6.234226 6.176661 8.108567 10.855747 2.029706 3.277225 2.645253 4.576335 3.335446 5.833916 4.510468 7.155362 5.628279 7.572390 7.885592 6.900702 7.363718 6.442397 9.018744 8.130040 9.640512 9.241888 2.394306 3.450467 3.566455 2.440501 3.623138 4.735491 4.849959 2.901045 4.006256 6.024480 5.902334 4.384048 5.129739 7.330732 7.999086 5.460751 7.006814 8.587520 6.856937 7.324126 7.723690 0.000000 8.782510 5.876504 5.130668 5.290363 2.577144 7.672571 6.483639 7.644347 5.324172 7.427480 4.083244 7.929984 3.045190 7.225878 2.659901 2.174358 8.142177 3.462214 4.717732 1.093832 3.912578 2.160225 3.427505 8.062219 6.990444 6.279306 8.701727 7.075130 5.222849 5.819217 8.164867 6.433553 4.610721 3.869900 8.939730 8.174405 3.824248 2.459275 7.167447 3.714989 2.504063 9.130237 8.374033 7.868605 9.587945 0.000000 9.235732 4.788930 5.861749 2.525934 2.762687 8.475331 7.619723 7.917277 7.134851 6.911259 6.279620 6.814813 6.185667 6.248726 5.483644 3.959102 6.617558 3.469833 4.699003 3.459052 2.154531 2.199585 1.095122 9.279167 8.379471 6.881463 8.843294 7.653050 6.763013 8.092106 7.449233 5.962533 6.954691 5.354915 7.882571 6.470139 7.250969 5.992951 6.833716 6.036067 5.904383 7.715913 6.261902 6.484106 9.908085 4.349099 0.000000 6.941914 1.583650 3.622942 1.016202 5.638254 6.170202 5.906120 5.146608 5.692476 4.051341 5.639880 3.487017 5.971384 2.830339 5.090830 3.941130 3.188890 2.511481 2.445391 4.658773 1.950280 4.375753 3.206983 6.979851 6.917748 5.270900 5.851523 4.920527 4.983946 6.685332 4.745049 3.454997 6.570625 4.825914 4.479584 3.220324 6.894523 6.400670 3.623047 4.978233 5.869300 4.262719 2.910799 3.333731 7.361904 5.743352 3.520467 0.000000 10.524493 6.702937 7.142557 4.785097 0.989849 9.696203 8.568748 9.423843 7.856963 8.638241 6.642066 8.809539 6.189249 8.212077 5.723388 4.435488 8.740217 4.730747 6.187704 3.238911 3.925344 1.983694 2.526037 10.388171 9.140278 7.942907 10.449591 9.078192 7.688907 8.655260 9.184789 7.590610 7.099542 5.897431 9.902083 8.601161 7.165158 5.605063 8.602642 6.589554 5.814575 9.841482 8.525135 8.506799 11.315624 3.551534 2.408350 5.705361 0.000000 C18H26O5 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 0 296.1895999999998 AuxInfo=1/0/N:17,11,13,9,10,12,15,7,8,20,23,14,16,6,22,21,18,19,1,5,4,3,2/CRV:10.3,11.3,13.3,15.3,16.3,17.3,18.3,22.1/rA:49OOO1OOCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s9;s10;s11;s2s12;s13;s15;s14;s16;s2s3s18;s16;s4s18;s5s20;s21s22;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s17;s17;s17;s1;s20;s23;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3288429 0.1878268 0.1393984 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= 18145 NPrTT= 91512 LenC2= 16071 LenP2D= 50116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.43D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 270 270 271 271 271 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1075.76145594424 -1075.93334990713 -0.171893962888 -1076.03865456824 -0.105304661105 -1075.01202882304 1.026625745193 -1076.19240197098 -1.180373147936 -1076.26421555100 -0.071813580021 -1076.28215208183 -0.017936530828 -1076.28336815448 -0.001216072651 -1076.28350056046 -0.000132405984 -1076.28351758427 -0.000017023805 -1076.28381108635 -0.000293502081 -1076.28381054589 0.000000540457 -1076.28381157604 -0.000001030151 -1076.28381190055 -0.000000324504 -1076.28381198799 -0.000000087447 -1076.28381199090 -0.000000002909 -1076.28381199105 -0.000000000149 -1076.28381199117 -0.000000000120 -1076.28381199 18 1.070972329313e+03 -6.678218298053e+03 2.448220229793e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738184. IVT= 261076 IEndB= 261076 NGot= 939524096 MDV= 143118365 LenX= 143118365 LenY= 143038400 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= 39903 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= 939523320 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807491359. 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= 39903 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= 1.70D-14 1.00D-09 XBig12= 4.73D+02 1.21D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 1.22D+02 1.91D+00. 147 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 3.71D-01 5.96D-02. 147 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 2.05D-04 1.27D-03. 77 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 2.37D-08 1.32D-05. 5 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 2.45D-12 1.93D-07. 2 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 1.24D-15 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 672 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.772 22.157 221.039 23.216 -17.660 164.379 455.934 53.756 379.467 80.145 -64.309 331.013 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6474.400S 2017-11-22T18:53:03.000+01:00 -18.81568 -18.80531 -18.77843 -18.76504 -18.74910 -10.03904 -9.98398 -9.98210 -9.96888 -9.94267 -9.93205 -9.92998 -9.90918 -9.90609 -9.90143 -9.90109 -9.89197 -9.89168 -9.88949 -9.88820 -9.88196 -9.87953 -9.87891 -1.00977 -0.98410 -0.96783 -0.93194 -0.91451 -0.78717 -0.74456 -0.72780 -0.71232 -0.70209 -0.68591 -0.66943 -0.64326 -0.62182 -0.59639 -0.57975 -0.56463 -0.55218 -0.54379 -0.52107 -0.51415 -0.49077 -0.48691 -0.47918 -0.45538 -0.44199 -0.43708 -0.43337 -0.41993 -0.41484 -0.40570 -0.39738 -0.39587 -0.38104 -0.37676 -0.37448 -0.37122 -0.36955 -0.36310 -0.36118 -0.35513 -0.34882 -0.33826 -0.33450 -0.33227 -0.32257 -0.31656 -0.31559 -0.30985 -0.30324 -0.30114 -0.28766 -0.28438 -0.28100 -0.27537 -0.27233 -0.26886 -0.26192 -0.25951 -0.25361 -0.23402 -0.21453 -0.21006 -0.19929 -0.08240 -0.03697 0.00407 0.02518 0.03837 0.04800 0.06955 0.07838 0.08380 0.09205 0.09891 0.10053 0.10507 0.10721 0.11317 0.12438 0.12604 0.12689 0.13196 0.13820 0.14406 0.14660 0.14855 0.15574 0.15931 0.16289 0.16879 0.16968 0.17410 0.17672 0.18124 0.18200 0.18737 0.18967 0.20174 0.20355 0.20604 0.20866 0.21063 0.21951 0.22431 0.22703 0.22829 0.24028 0.24307 0.24717 0.24941 0.26157 0.26276 0.27566 0.27977 0.28482 0.28600 0.29076 0.29346 0.29874 0.31076 0.31730 0.32441 0.32984 0.33777 0.34491 0.34620 0.35185 0.35410 0.35477 0.35941 0.36714 0.37295 0.37840 0.38155 0.38875 0.39753 0.40040 0.41067 0.41646 0.42144 0.42604 0.43225 0.44070 0.44540 0.45124 0.45970 0.46472 0.46728 0.47714 0.48071 0.49207 0.50086 0.50883 0.51927 0.52951 0.53501 0.55419 0.56417 0.56877 0.58059 0.60029 0.61057 0.61580 0.62561 0.64594 0.65241 0.65983 0.67035 0.67280 0.69534 0.69762 0.70942 0.72347 0.73927 0.76165 0.76790 0.77973 0.79029 0.80762 0.82221 0.85217 0.86228 0.86670 0.87982 0.89465 0.90310 0.91484 0.93622 0.94363 0.94901 0.97543 0.97933 0.98365 0.98865 1.00372 1.01695 1.01988 1.03592 1.04538 1.05084 1.05875 1.07787 1.07810 1.09130 1.09882 1.10432 1.12324 1.14272 1.15025 1.15478 1.15805 1.16941 1.19289 1.20287 1.21003 1.21487 1.23788 1.24630 1.26290 1.28482 1.28757 1.30438 1.32072 1.34207 1.37049 1.39469 1.42545 1.44829 1.46266 1.54356 1.69092 1.73307 1.74009 1.76874 1.79959 22.28101 22.46666 22.50090 22.50939 22.56119 22.56802 22.59738 22.62025 22.63143 22.64087 22.66271 22.67967 22.68300 22.68926 22.69583 22.70404 22.70560 22.78374 41.50214 41.51609 41.52856 41.55298 41.58258 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 O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.450306 -0.432220 -0.272760 -0.417062 -0.425365 -0.077368 -0.418634 -0.472477 -0.417796 -0.375628 -0.372795 -0.405217 -0.408841 0.043008 -0.605545 0.476667 -0.710956 -0.068722 0.226723 -0.568197 0.180622 0.337127 -0.554725 0.192311 0.219555 0.213270 0.190351 0.238860 0.244208 0.199042 0.223721 0.224678 0.195269 0.205575 0.186935 0.210086 0.198807 0.211521 0.262655 0.286717 0.208101 0.218804 0.217537 0.237729 0.327974 0.263767 0.251934 0.399120 0.361943 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 O O O O O C C C C C C C C C C C C C C C C C C -0.122332 -0.432220 -0.272760 -0.017942 -0.063422 0.114942 0.014192 -0.043267 0.025455 0.072770 0.028048 -0.008195 0.001487 0.305664 -0.110728 0.476667 -0.036886 -0.068722 0.226723 -0.304430 0.180622 0.337127 -0.302791 0.00000 4.33955530e-01 8.25333770e-01 1.59249968e-01 2.68771694e+02 2.21565709e+01 2.21039238e+02 2.32156725e+01 -1.76604762e+01 1.64379412e+02 -12.0806 -7.9565 -0.0003 0.0004 0.0008 6.0788 21.2124 41.7643 63.8750 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 21.1128 41.7246 63.8126 75.9253 85.1815 92.8232 100.1828 111.9681 123.3227 157.5032 166.5625 190.3005 201.5471 212.0462 214.2564 219.5689 250.2120 275.6320 296.2761 300.3633 313.3016 326.6778 332.8067 345.1900 378.5113 380.2771 393.3023 406.0102 410.4675 422.8169 450.1651 475.1708 509.0495 518.4205 546.6247 568.9994 602.2606 608.7077 616.8271 627.4584 670.8633 725.3233 734.2707 748.7847 765.7562 785.8310 798.5428 809.3913 814.4314 835.5631 840.3122 856.9696 873.5616 880.7812 903.0965 933.1410 947.7631 967.8924 972.8175 983.4172 997.7735 1007.0465 1030.8520 1044.1185 1062.0093 1073.4873 1088.5251 1097.9537 1103.6106 1114.0325 1130.8333 1138.7902 1146.6589 1160.1393 1169.4689 1176.3987 1193.3715 1219.4329 1231.0915 1237.4514 1241.7024 1265.3032 1270.7957 1285.3424 1296.7325 1303.9893 1306.7084 1309.8665 1314.9357 1326.9552 1333.9233 1338.8156 1342.8537 1348.5310 1363.5151 1364.4841 1374.8287 1391.1152 1394.8962 1398.6691 1447.6702 1450.8792 1460.8288 1464.1138 1467.0790 1468.1706 1474.9425 1476.5900 1482.1135 1492.3227 1494.3261 1517.0398 1584.1960 1614.9133 1643.5950 2921.6847 2950.4697 2959.4586 2966.8843 2968.3834 2971.1830 2987.8975 2993.2989 2996.1708 2997.4598 3011.5308 3019.6578 3024.3793 3025.0488 3042.7001 3051.8272 3055.9257 3070.8725 3083.5737 3090.9845 3097.6290 3117.9669 3152.9274 3162.0835 3549.6903 3577.3194 5.2772 5.1517 5.6498 3.8195 4.9856 3.6403 3.1265 4.3595 3.0708 3.5837 3.6463 3.0610 3.5862 1.5187 2.1026 2.2556 2.5159 4.5901 2.9680 3.7678 2.2225 1.3166 3.6689 3.4587 3.8002 4.8836 3.4733 1.1404 3.1618 2.6088 3.0730 2.8544 3.7024 4.3864 5.2020 5.0825 4.0944 2.9634 5.7071 3.0738 4.0670 1.2467 1.5009 3.0194 5.4495 2.1070 1.9277 2.3915 1.2894 1.5097 1.9630 2.1080 1.7358 2.0799 1.7500 2.3090 2.1760 7.9990 2.3821 2.3225 3.2617 1.7264 2.8546 1.8486 2.4610 2.3036 2.0244 1.8924 1.9692 1.7821 1.9887 1.7662 1.7509 1.2844 1.3301 1.3271 2.7053 1.4378 1.3326 1.6296 1.3778 1.3047 1.2329 1.1852 1.2332 1.3469 1.3941 1.2917 1.3011 1.3882 1.6862 1.7449 1.8362 1.6767 1.4772 1.5550 1.4711 1.2466 1.6285 2.6702 1.1040 2.8847 1.1304 1.0787 1.0570 1.0846 1.0563 1.0756 1.0892 1.0994 1.1078 2.2421 6.3173 8.6213 4.8898 1.0811 1.0700 1.0592 1.0631 1.0602 1.0685 1.0365 1.0608 1.0706 1.0627 1.0962 1.0924 1.0962 1.1001 1.0974 1.0892 1.1012 1.0975 1.0891 1.0749 1.0996 1.0913 1.0924 1.0919 1.0658 1.0660 0.0014 0.0053 0.0136 0.0130 0.0213 0.0185 0.0185 0.0322 0.0275 0.0524 0.0596 0.0653 0.0858 0.0402 0.0569 0.0641 0.0928 0.2055 0.1535 0.2003 0.1285 0.0828 0.2394 0.2428 0.3208 0.4161 0.3166 0.1108 0.3139 0.2748 0.3669 0.3797 0.5653 0.6946 0.9158 0.9695 0.8750 0.6469 1.2794 0.7130 1.0784 0.3864 0.4768 0.9974 1.8827 0.7666 0.7242 0.9231 0.5039 0.6210 0.8167 0.9121 0.7804 0.9507 0.8409 1.1846 1.1516 4.4151 1.3282 1.3233 1.9132 1.0316 1.7873 1.1874 1.6354 1.5641 1.4133 1.3441 1.4131 1.3031 1.4984 1.3495 1.3563 1.0186 1.0718 1.0821 2.2699 1.2597 1.1900 1.4702 1.2516 1.2306 1.1731 1.1537 1.2218 1.3494 1.4025 1.3058 1.3255 1.4401 1.7678 1.8428 1.9508 1.7965 1.6182 1.7057 1.6382 1.4213 1.8668 3.0777 1.3631 3.5778 1.4212 1.3623 1.3403 1.3775 1.3540 1.3817 1.4097 1.4425 1.4575 3.0401 9.3412 13.2471 7.7827 5.4372 5.4879 5.4660 5.5134 5.5040 5.5577 5.4518 5.5998 5.6625 5.6255 5.8573 5.8686 5.9075 5.9311 5.9859 5.9767 6.0589 6.0978 6.1011 6.0507 6.2166 6.2507 6.3983 6.4322 7.9123 8.0373 0.5593 0.0414 2.8483 0.2083 1.2909 1.5816 0.2799 1.5182 2.0292 1.7701 1.8405 0.8854 1.2041 0.1769 0.3769 4.2132 2.5092 2.9094 10.6530 3.3828 32.6266 121.3702 4.7785 13.3882 4.4589 9.2662 1.7371 127.0284 13.8007 2.4618 0.8653 5.0795 7.0354 12.7063 10.1708 13.4245 3.1774 2.4262 0.9663 4.9096 23.8515 13.5773 9.5901 3.2263 33.2357 11.4012 7.2667 18.9815 147.0654 0.7981 3.2001 41.2328 22.6377 5.1886 9.6606 17.7174 77.6128 366.5765 17.6450 16.5478 1.1616 5.4406 7.9117 20.3299 7.0527 8.8383 4.6670 5.5274 24.4676 66.6321 343.5957 26.9275 1.9917 19.0568 40.0679 13.7711 4.6256 27.7322 19.0528 117.7932 6.4922 41.3537 3.8237 2.0074 0.5785 39.2350 17.6053 4.4713 5.1869 18.2195 23.1544 35.2222 5.4050 24.8389 2.3836 3.0636 1.8316 26.0295 5.7765 48.8853 10.7623 29.0930 21.8785 1.3540 14.5668 6.3787 10.7775 3.8042 15.3187 21.8403 25.3488 0.3743 187.6863 538.2956 171.8597 45.6750 61.4613 14.5609 40.0907 37.4206 32.7917 28.8595 10.7709 39.8255 22.2483 39.8282 8.4548 5.5913 74.3960 19.2950 21.8879 69.5775 62.9027 288.9828 216.9261 33.1695 5.9793 5.1530 3.3951 3.0355 60.5811 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.16 -0.01 0.17 -0.01 -0.03 -0.08 0.02 -0.06 -0.10 -0.07 0.03 0.03 -0.13 0.10 0.16 0.09 -0.01 0.11 0.13 -0.04 0.05 0.03 0.00 0.07 0.06 -0.05 -0.01 0.05 -0.04 0.02 0.07 0.06 -0.11 0.01 -0.03 -0.03 0.02 0.00 -0.17 -0.02 -0.01 -0.06 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