Gaussian 09 GINC-KIMIK2075 CBGUSER 000145800 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 367.7441999999997 0 1 AuxInfo=1/0/N:20,21,22,12,13,17,25,23,14,8,7,24,15,26,18,9,19,10,16,11,1,6,5,4,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.4,24.1,25.1/rA:49ClSO1O1N4NCCC3C3C3CCC3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s5;s6s7;s5;s9;s2s10;s6;s6;s9;s11;s4s10;s14s15;s16;s2s18;s12;s13;s15;s18;s19;s23;s1s24s25;s7;s7;s5;s8;s8;s12;s12;s13;s13;s14;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14996.inp" -scrdir="/scratch/" chk=000145800.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000145800 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 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 11 19 5 16 7 9 29 8 12 13 8 27 28 30 31 10 14 11 16 15 20 32 33 21 34 35 17 36 17 22 18 37 19 23 24 38 39 40 41 42 43 44 45 46 25 47 26 48 26 49 1.7206 1.7718 1.7718 1.3679 1.2282 1.5 1.4605 1.0383 1.4573 1.4641 1.4643 1.5178 1.0943 1.093 1.0985 1.0937 1.4061 1.3941 1.3972 1.4822 1.4055 1.5193 1.0948 1.0972 1.5193 1.0933 1.0971 1.3887 1.0812 1.3947 1.4997 1.4819 1.0868 1.3973 1.406 1.4055 1.0945 1.0955 1.0961 1.0943 1.0954 1.096 1.0962 1.0952 1.0951 1.3941 1.0874 1.3947 1.0896 1.3887 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 3 3 3 7 7 9 8 8 12 5 5 5 8 8 27 6 6 6 7 7 30 5 5 10 9 9 11 2 2 10 6 6 6 20 20 32 6 6 6 21 21 34 9 9 17 11 11 17 4 4 10 14 14 15 16 16 19 2 2 18 12 12 12 38 38 39 13 13 13 41 41 42 15 15 15 44 44 45 18 18 25 19 19 26 23 23 26 1 1 24 2 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 19 7 9 29 9 29 29 12 13 13 8 27 28 27 28 28 7 30 31 30 31 31 10 14 14 11 16 16 10 15 15 20 32 33 32 33 33 21 34 35 34 35 35 17 36 36 17 22 22 10 18 18 15 37 37 19 23 23 18 24 24 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 25 47 47 26 48 48 26 49 49 24 25 25 103.417 110.8834 110.4964 110.4104 112.458 104.9018 107.494 110.6455 110.6462 110.2606 110.2607 108.2565 104.7017 106.4818 113.0338 114.0402 110.8771 111.5631 110.4746 109.8751 107.0684 106.8048 123.4951 115.7901 120.7066 119.6783 117.7402 122.5815 124.1462 116.8769 118.9715 111.1821 110.5774 111.9549 105.6501 109.5912 107.6343 111.1792 111.1696 112.0649 104.4887 109.9269 107.6914 119.7939 126.316 113.8846 121.0666 122.463 116.4704 118.9692 118.9746 122.0542 119.783 119.0289 121.188 122.5784 117.7482 119.6733 124.1484 116.8778 118.9683 112.5632 111.9199 109.4178 109.1769 106.2971 107.1738 112.4929 111.7982 109.5593 108.9986 106.4478 107.2751 111.8876 110.8726 110.8596 106.5049 106.5596 109.9808 120.7139 121.2739 118.0118 121.0715 119.9294 118.9991 119.7908 119.2481 120.9611 120.1278 120.09 119.7821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 11 11 3 3 3 9 9 9 29 29 29 3 3 7 7 29 29 12 12 12 13 13 13 8 8 8 13 13 13 8 8 8 12 12 12 5 5 5 27 27 27 28 28 28 5 5 14 14 5 5 10 10 9 9 16 16 9 9 11 11 2 2 10 10 6 6 6 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 9 9 36 36 11 11 22 22 11 11 11 17 17 17 4 4 10 10 16 16 23 23 16 16 19 19 2 2 18 18 18 18 47 47 19 19 48 48 23 23 49 49 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 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 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 11 11 19 19 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 11 11 11 11 16 16 16 16 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 17 17 17 17 17 17 17 17 22 22 22 22 22 22 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 10 15 18 24 8 27 28 8 27 28 8 27 28 10 14 10 14 10 14 7 30 31 7 30 31 20 32 33 20 32 33 21 34 35 21 34 35 6 30 31 6 30 31 6 30 31 11 16 11 16 17 36 17 36 2 15 2 15 4 18 4 18 17 22 17 22 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 15 37 15 37 14 37 14 37 44 45 46 44 45 46 19 23 19 23 2 24 2 24 25 47 25 47 26 48 26 48 26 49 26 49 1 25 1 25 1 24 1 24 -7.955 172.9031 7.9738 -172.9004 -57.4887 58.6293 -179.3624 178.2317 -65.6503 56.358 61.7063 177.8243 -60.1674 74.4599 -104.498 -161.047 19.9952 -46.0832 134.9589 -178.1903 58.9921 -59.6531 59.3013 -63.5163 177.8385 57.2721 174.3054 -65.6797 -179.9949 -62.9615 57.0534 -177.2725 -61.3103 59.2611 59.9948 175.957 -63.4716 177.1473 -59.0631 56.5684 59.9242 -176.2862 -60.6547 -66.0508 57.7388 173.3703 -179.0026 1.0409 -0.0939 179.9495 179.0632 -0.0268 0.074 -179.016 -179.1162 0.0089 0.8382 179.9633 7.8708 -171.6079 -172.0844 8.4369 179.2846 -0.7145 0.0964 -179.9027 -76.1564 47.2541 165.8954 163.8427 -72.7468 45.8945 48.1437 171.5542 -69.8045 -74.8795 48.1509 166.9347 165.1117 -71.8579 46.9259 49.8001 172.8305 -68.3857 0.031 -179.8647 179.2291 -0.6666 -0.1172 179.7762 179.882 -0.2246 -179.4428 -60.7012 61.7552 0.558 119.2997 -118.244 172.1042 -7.8611 -8.4172 171.6175 -0.8751 -179.9838 179.0896 -0.0191 -179.9273 -0.1911 0.1064 179.8425 -179.2695 0.6434 -0.0965 179.8164 -0.0782 179.8965 -179.8227 0.1519 -179.9676 0.1255 0.1187 -179.7882 -179.9442 -0.0372 0.0816 179.9886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 294 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= 22155 NPrTT= 110359 LenC2= 17369 LenP2D= 52223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 2.97D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00284 0.00445 0.00465 0.00555 0.00693 0.00747 0.00832 0.00852 0.00943 0.01483 0.01537 0.01653 0.01672 0.01768 0.01812 0.01891 0.02011 0.02078 0.02082 0.02093 0.02167 0.02175 0.02187 0.02191 0.02210 0.02212 0.02324 0.03202 0.03952 0.04335 0.04405 0.04581 0.04680 0.04993 0.05552 0.05574 0.05588 0.05604 0.05696 0.05702 0.05739 0.06357 0.06417 0.07107 0.07214 0.07771 0.09008 0.09447 0.09527 0.10990 0.12041 0.12573 0.12860 0.12985 0.14949 0.15860 0.15953 0.15973 0.15991 0.15997 0.16000 0.16001 0.16009 0.16009 0.16020 0.16032 0.16062 0.16127 0.17245 0.19316 0.19735 0.20955 0.22059 0.22125 0.22416 0.22538 0.22863 0.22916 0.24204 0.24471 0.24661 0.24767 0.24959 0.24996 0.25014 0.25210 0.25787 0.26829 0.28019 0.28223 0.30459 0.30619 0.30772 0.31140 0.31875 0.32427 0.33329 0.33746 0.33882 0.33973 0.34016 0.34100 0.34119 0.34134 0.34187 0.34195 0.34224 0.34249 0.34295 0.34328 0.34355 0.34387 0.34444 0.34588 0.34612 0.34866 0.35111 0.35173 0.35181 0.35827 0.36014 0.36586 0.37309 0.37936 0.39580 0.40853 0.41417 0.41497 0.42471 0.44080 0.44838 0.44983 0.45768 0.46098 0.46360 0.46846 0.47172 0.49669 0.82055 0.88625 RFO step: Lambda=-2.34132580D-08. 1 2 0.00093863 0.00000029 0.00000013 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 3.43189 3.44882 3.41479 2.69777 2.44466 2.91575 2.85238 1.99329 2.79811 2.80956 2.81094 2.90571 2.08041 2.08811 2.11225 2.08253 2.71629 2.64155 2.71320 2.80219 2.68955 2.91089 2.08911 2.11490 2.91192 2.09078 2.11588 2.66072 2.06890 2.67274 2.86582 2.80481 2.07047 2.68468 2.69651 2.68002 2.08818 2.08648 2.09054 2.08839 2.08630 2.09061 2.08258 2.09207 2.09163 2.64708 2.06721 2.64829 2.06715 2.67411 2.06527 1.80006 1.92952 1.94718 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0.00000 0.00008 0.00004 0.00014 0.00022 0.00007 0.00016 0.00025 -0.00027 -0.00033 -0.00006 -0.00012 0.00024 0.00018 0.00005 -0.00002 0.00000 0.00002 0.00007 0.00009 -0.00033 -0.00025 -0.00040 -0.00032 0.00004 0.00007 0.00002 0.00005 -0.00006 -0.00008 -0.00002 0.00000 -0.00003 0.00003 -0.00011 -0.00013 -0.00007 -0.00008 -0.00008 -0.00007 -0.00023 -0.00023 -0.00023 -0.00025 -0.00026 -0.00025 0.00000 -0.00001 0.00006 0.00005 -0.00003 -0.00002 -0.00006 -0.00005 -0.00005 -0.00007 -0.00006 -0.00002 -0.00004 -0.00003 0.00040 0.00034 0.00032 0.00026 -0.00006 -0.00009 0.00001 -0.00002 0.00007 0.00004 0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00004 0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 3.43186 3.44880 3.41481 2.69788 2.44460 2.91566 2.85235 1.99323 2.79817 2.80968 2.81098 2.90565 2.08041 2.08811 2.11223 2.08252 2.71630 2.64152 2.71313 2.80219 2.68959 2.91089 2.08910 2.11486 2.91189 2.09079 2.11585 2.66074 2.06893 2.67270 2.86581 2.80483 2.07047 2.68467 2.69651 2.68002 2.08817 2.08646 2.09053 2.08839 2.08629 2.09061 2.08258 2.09207 2.09162 2.64707 2.06721 2.64828 2.06715 2.67410 2.06527 1.80005 1.92942 1.94727 1.98481 1.91368 1.83588 1.84762 1.98137 1.97393 1.98382 1.90460 1.85763 1.89665 1.92829 1.94989 1.92410 1.92020 1.95664 1.93382 1.91404 1.86999 1.86649 2.14753 2.00266 2.13160 2.02820 2.09601 2.15800 2.15243 1.99138 2.13936 1.96847 1.87906 1.94234 1.89588 1.91511 1.85876 1.97370 1.88072 1.94036 1.89609 1.91556 1.85256 2.08727 2.03563 2.15921 2.05752 2.12390 2.10167 2.09721 2.06008 2.12577 2.12101 2.08941 2.07266 2.17655 2.04742 2.05919 2.15346 2.01555 2.11415 1.95066 1.92235 1.92786 1.88419 1.87916 1.89802 1.95234 1.92219 1.92856 1.88219 1.87798 1.89891 1.93104 1.94876 1.95038 1.88074 1.88244 1.86719 2.12707 2.04282 2.11329 2.07053 2.10874 2.10392 2.06390 2.11598 2.10331 2.07382 2.07784 2.13152 -0.00866 3.12729 -0.00408 -3.13962 -1.02612 1.05497 3.12692 3.10307 -1.09903 0.97292 1.12336 -3.07873 -1.00678 2.54110 -0.54487 -1.59863 1.59860 0.37348 -2.71248 -2.47555 1.67280 -0.41095 1.51393 -0.62091 -2.70466 1.28894 -2.90294 -0.87215 -2.70540 -0.61410 1.41669 -2.66036 -0.56448 1.45874 1.33033 -2.85698 -0.83375 -3.13111 -0.97127 1.04854 1.11542 -3.00792 -0.98811 -1.03341 1.12644 -3.13694 -3.09325 0.00243 -0.01132 3.08436 3.13656 0.04303 0.05004 -3.04349 3.10776 -0.02773 0.01388 -3.12160 0.02653 -3.09756 3.11864 -0.00545 -3.10914 0.01734 0.02686 -3.12984 -1.05525 1.03917 3.13614 -3.13683 -1.04241 1.05457 1.12080 -3.06796 -0.97099 -1.06754 1.02535 3.12377 3.12858 -1.06172 1.03670 1.11008 -3.08023 -0.98180 -0.05112 3.10592 3.03882 -0.08732 0.01335 3.13964 -3.11333 0.01295 3.12835 -1.06016 1.03046 -0.02872 2.06594 -2.12662 -3.13313 0.01673 -0.00869 3.14117 0.01272 -3.13525 -3.13718 -0.00197 3.13624 -0.00700 0.00234 -3.14090 3.13635 -0.00288 0.00066 -3.13857 -0.00136 3.14030 -3.14124 0.00042 -3.14039 0.00038 -0.00114 3.13962 3.14072 -0.00004 -0.00093 3.14149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.003729 0.000939 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.853053e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 11 19 5 16 7 9 29 8 12 13 8 27 28 30 31 10 14 11 16 15 20 32 33 21 34 35 17 36 17 22 18 37 19 23 24 38 39 40 41 42 43 44 45 46 25 47 26 48 26 49 1.8161 1.825 1.807 1.4276 1.2937 1.5429 1.5094 1.0548 1.4807 1.4868 1.4875 1.5376 1.1009 1.105 1.1178 1.102 1.4374 1.3978 1.4358 1.4829 1.4232 1.5404 1.1055 1.1192 1.5409 1.1064 1.1197 1.408 1.0948 1.4144 1.5165 1.4842 1.0956 1.4207 1.4269 1.4182 1.105 1.1041 1.1063 1.1051 1.104 1.1063 1.1021 1.1071 1.1068 1.4008 1.0939 1.4014 1.0939 1.4151 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 3 3 3 7 7 9 8 8 12 5 5 5 8 8 27 6 6 6 7 7 30 5 5 10 9 9 11 2 2 10 6 6 6 20 20 32 6 6 6 21 21 34 9 9 17 11 11 17 4 4 10 14 14 15 16 16 19 2 2 18 12 12 12 38 38 39 13 13 13 41 41 42 15 15 15 44 44 45 18 18 25 19 19 26 23 23 26 1 1 24 2 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 19 7 9 29 9 29 29 12 13 13 8 27 28 27 28 28 7 30 31 30 31 31 10 14 14 11 16 16 10 15 15 20 32 33 32 33 33 21 34 35 34 35 35 17 36 36 17 22 22 10 18 18 15 37 37 19 23 23 18 24 24 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 25 47 47 26 48 48 26 49 49 24 25 25 103.136 110.5533 111.5652 113.727 109.6521 105.1815 105.8546 113.5278 113.1004 113.6733 109.1215 106.4402 108.6667 110.4877 111.7171 110.2427 110.0223 112.105 110.8037 109.6594 107.1488 106.9378 123.0434 114.7468 122.1295 116.2081 120.0946 123.6412 123.3253 114.0972 122.5767 112.789 107.6647 111.289 108.6229 109.7265 106.496 113.0895 107.7505 111.1783 108.6341 109.7554 106.1433 119.5934 116.64 123.7046 117.8861 121.6916 120.4165 120.1608 118.0312 121.8007 121.5252 119.7146 118.7544 124.7063 117.3088 117.9833 123.3842 115.4829 121.132 111.7693 110.142 110.4564 107.9551 107.6683 108.747 111.8624 110.1335 110.4977 107.8405 107.5998 108.7995 110.6403 111.6552 111.7488 107.7595 107.855 106.9816 121.8721 117.0452 121.0826 118.6325 120.8216 120.5458 118.2529 121.2361 120.511 118.8213 119.0517 122.1271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 11 11 3 3 3 9 9 9 29 29 29 3 3 7 7 29 29 12 12 12 13 13 13 8 8 8 13 13 13 8 8 8 12 12 12 5 5 5 27 27 27 28 28 28 5 5 14 14 5 5 10 10 9 9 16 16 9 9 11 11 2 2 10 10 6 6 6 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 9 9 36 36 11 11 22 22 11 11 11 17 17 17 4 4 10 10 16 16 23 23 16 16 19 19 2 2 18 18 18 18 47 47 19 19 48 48 23 23 49 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 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 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 11 11 19 19 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 11 11 11 11 16 16 16 16 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 17 17 17 17 17 17 17 17 22 22 22 22 22 22 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 10 15 18 24 8 27 28 8 27 28 8 27 28 10 14 10 14 10 14 7 30 31 7 30 31 20 32 33 20 32 33 21 34 35 21 34 35 6 30 31 6 30 31 6 30 31 11 16 11 16 17 36 17 36 2 15 2 15 4 18 4 18 17 22 17 22 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 15 37 15 37 14 37 14 37 44 45 46 44 45 46 19 23 19 23 2 24 2 24 25 47 25 47 26 48 26 48 26 49 26 49 1 25 1 25 1 24 1 -0.5047 179.1734 -0.2248 -179.8798 -58.8047 60.44 179.1558 177.7787 -62.9766 55.7392 64.3576 -176.3977 -57.6819 145.5351 -31.2662 -91.6456 91.5531 21.3395 -155.4619 -141.8 95.8909 -23.4952 86.7615 -35.5476 -154.9337 73.8282 -166.3494 -49.9953 -155.0154 -35.1929 81.1612 -152.4198 -32.3417 83.5779 76.2139 -163.708 -47.7885 -179.3939 -55.6494 60.0721 63.9067 -172.3488 -56.6273 -59.2137 64.5308 -179.7476 -177.2147 0.1583 -0.6453 176.7277 179.6979 2.4555 2.8641 -174.3783 178.0613 -1.5901 0.7914 -178.8599 1.539 -177.4623 178.7078 -0.2935 -178.1432 0.9894 1.5376 -179.3298 -60.4582 59.5446 179.689 -179.7267 -59.7239 60.4205 64.2236 -175.7737 -55.6293 -61.1611 58.7524 178.9833 179.2673 -60.8192 59.4116 63.6172 -176.4693 -56.2385 -2.929 177.9569 174.1079 -5.0061 0.7668 179.8891 -178.3773 0.745 179.2444 -60.7389 59.0445 -1.6447 118.372 -121.8446 -179.5378 0.9392 -0.516 179.961 0.7322 -179.6315 -179.7477 -0.1115 179.6894 -0.4033 0.1334 -179.9592 179.7005 -0.1637 0.037 -179.8272 -0.0784 179.926 -179.982 0.0223 -179.9305 0.0213 -0.0659 179.8859 179.9506 -0.0011 -0.0537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 367.7441999999997 AuxInfo=1/0/N:20,21,22,12,13,17,25,23,14,8,7,24,15,26,18,9,19,10,16,11,1,6,5,4,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.4,24.1,25.1/rA:49ClSO1O1N4NCCC3C3C3CCC3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s5;s6s7;s5;s9;s2s10;s6;s6;s9;s11;s4s10;s14s15;s16;s2s18;s12;s13;s15;s18;s19;s23;s1s24s25;s7;s7;s5;s8;s8;s12;s12;s13;s13;s14;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.397671 0.000000 8.810946 5.753758 0.000000 6.648216 4.418225 2.684694 0.000000 8.881870 5.330569 1.367882 2.505448 0.000000 12.492424 8.959620 4.164049 5.859196 3.768002 0.000000 10.345906 6.524437 2.363011 3.899876 1.499976 2.450345 0.000000 11.071335 7.773072 2.832123 4.434838 2.476007 1.457321 1.517845 0.000000 8.293739 4.093820 2.324472 2.741388 1.460489 4.909876 2.461032 3.790233 0.000000 6.945507 2.805367 3.095978 2.338525 2.525202 6.197906 3.776795 4.976373 1.406074 0.000000 6.778704 1.771754 4.347516 3.612764 3.787559 7.305487 4.858599 6.192453 2.423726 1.397153 0.000000 13.301430 10.167299 5.043148 6.672615 4.877210 1.464134 3.754356 2.402520 6.161884 7.375908 8.570197 0.000000 12.822620 9.045949 5.029798 6.288333 4.260868 1.464281 2.868364 2.402650 5.166008 6.421155 7.406278 2.402630 0.000000 9.325401 4.578590 3.241098 4.134113 2.418320 4.974004 2.682666 4.185624 1.394111 2.433626 2.809779 6.366167 5.076859 0.000000 8.020286 2.714052 4.884710 4.750601 4.232216 7.329130 4.953772 6.424024 2.774143 2.414501 1.405505 8.700272 7.324071 2.407836 0.000000 6.003178 3.197254 3.181664 1.228214 2.903567 6.572962 4.345819 5.200344 2.472634 1.482160 2.525686 7.546621 6.906674 3.766492 3.796704 0.000000 9.205144 4.032765 4.443314 4.962615 3.707613 6.289737 4.055619 5.566425 2.407439 2.802111 2.438001 7.707856 6.266278 1.388652 1.394723 4.282902 0.000000 4.522725 2.805531 4.492901 2.338340 4.375839 8.032324 5.827366 6.640219 3.842293 2.593088 3.027306 8.953948 8.360189 5.020414 4.430239 1.481880 5.257521 0.000000 4.018581 1.771785 5.501865 3.612703 5.295635 9.020517 6.688012 7.686228 4.425846 3.027160 2.781211 10.054298 9.251828 5.345596 4.095448 2.525512 5.212341 1.397281 0.000000 13.220068 10.405380 4.843370 6.739374 5.095711 2.461601 4.246809 2.857107 6.453168 7.607423 8.852456 1.519294 3.759946 6.769930 9.069266 7.658139 8.133699 8.999967 10.157327 0.000000 14.324695 10.394141 6.401876 7.802400 5.700652 2.461677 4.245359 3.756606 6.526804 7.822648 8.722033 2.880763 1.519293 6.237862 8.487033 8.393193 7.324035 9.852337 10.702995 4.277393 0.000000 8.349200 3.027926 6.345394 6.124603 5.728188 8.695234 6.376838 7.869538 4.272207 3.811112 2.547027 10.097481 8.604081 3.750950 1.499705 5.072214 2.461511 5.414545 4.727781 10.494927 9.669979 0.000000 3.993645 4.093841 5.056138 2.741326 5.140090 8.587760 6.596103 7.150048 4.931000 3.842352 4.425942 9.326064 9.010693 6.213727 5.825064 2.472426 6.589926 1.405991 2.423703 9.253410 10.527152 6.810239 0.000000 2.704489 2.714102 6.753543 4.750523 6.642003 10.357576 8.059105 8.995984 5.824957 4.430097 4.095458 11.338929 10.604445 6.734946 5.320443 3.796495 6.522879 2.414582 1.405517 11.388769 12.068247 5.709464 2.774062 0.000000 2.698991 4.578653 6.395836 4.134091 6.517200 9.980124 7.979644 8.541077 6.213722 5.020454 5.345707 10.697239 10.390880 7.435978 6.735060 3.766312 7.660066 2.433658 2.809818 10.590391 11.907651 7.515738 1.394131 2.407792 0.000000 1.720560 4.032780 7.137407 4.962589 7.164813 10.788497 8.626180 9.374066 6.589849 5.257449 5.212370 11.630023 11.118684 7.659978 6.522894 4.282704 7.631485 2.802188 2.438014 11.585520 12.618634 7.042029 2.407440 1.394659 1.388677 0.000000 10.856325 6.787058 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2.828543 4.950413 4.268511 7.328731 7.849799 8.957665 2.947909 2.205452 7.997136 9.512577 7.582606 9.044063 8.515456 9.583410 3.974506 1.105131 10.807236 8.569129 10.567710 9.636898 10.569831 5.071993 4.736516 6.572184 4.669055 4.931050 2.171093 3.684561 3.101448 2.575846 7.882016 9.681788 4.853241 3.806180 4.497392 0.000000 10.807215 8.560530 6.416272 5.833597 5.565131 2.783289 4.060463 3.952964 6.162448 6.541370 7.509061 3.619697 2.182762 6.815849 8.048209 6.379031 7.704049 7.254234 8.178679 4.434884 1.104021 9.260793 7.473436 9.167390 8.527236 9.302074 4.108576 3.583848 5.783351 4.468336 4.796047 3.310349 4.511541 2.507395 3.106857 6.873039 8.361564 5.058882 4.031292 5.257642 1.785432 0.000000 10.619394 9.284135 7.329284 6.097141 6.415698 3.477075 5.040708 4.612528 7.156694 7.351698 8.428663 4.156733 2.189118 8.040710 9.191470 6.831956 8.985556 7.511655 8.562889 5.373804 1.106304 10.440083 7.385157 9.386211 8.305580 9.249904 5.406134 4.472003 6.351579 4.730686 5.538130 3.646697 4.724534 2.504808 2.508340 8.160847 9.756255 6.067642 5.250686 6.047060 1.784538 1.797212 0.000000 9.512222 4.089136 6.686908 7.081559 6.298901 9.305465 6.978208 8.461416 4.844413 4.673477 3.473425 10.438993 9.891262 4.034681 2.166249 6.020667 2.628021 6.451997 5.825907 10.188661 10.430516 1.102054 7.876085 6.805570 8.634838 8.139691 6.628546 6.951151 6.855036 8.905061 8.613568 11.195649 11.002129 9.221513 10.796951 4.756138 2.349125 9.542754 9.845845 11.183811 11.205750 9.686241 10.990010 0.000000 8.085832 2.895359 6.899687 6.551839 6.358938 9.658582 7.237488 8.691365 4.876719 4.271150 2.907027 10.898259 10.077252 4.490352 2.182791 5.367740 3.273322 5.476467 4.641122 10.865229 10.740088 1.107076 6.848825 5.459556 7.439730 6.813460 7.156259 7.091701 6.654075 8.919409 8.938287 11.675759 11.349516 9.267671 10.883410 5.398622 3.490996 10.214496 10.646798 11.896963 11.619507 10.100308 11.178642 1.784497 0.000000 8.089676 2.889321 7.114731 6.549223 6.377340 9.154175 6.893314 8.421052 4.880978 4.259089 2.897388 10.436482 9.477954 4.519803 2.183780 5.360416 3.294188 5.474143 4.637830 10.413719 9.907293 1.106843 6.848634 5.459090 7.441367 6.815120 6.694677 6.585197 6.769511 8.771096 8.795229 11.091023 11.034850 8.689819 10.385880 5.463291 3.518307 9.905617 10.040804 11.472934 10.782796 9.147370 10.308943 1.785392 1.779463 0.000000 4.969120 5.002649 6.168695 2.340936 4.963499 6.501167 5.293892 5.754112 5.021955 4.109487 5.014920 7.815186 5.926931 6.386280 6.408569 2.627970 6.966993 2.156917 3.417715 8.845126 6.888507 7.508535 1.093919 3.917314 2.177391 3.422321 6.262256 4.633968 4.092305 5.059739 6.570076 8.319425 7.823178 4.879583 6.061449 7.103418 8.062605 8.632825 9.096657 9.803412 7.912747 6.995153 6.756447 8.480862 7.579137 7.579041 0.000000 2.906248 2.841644 8.768164 5.840254 7.610712 10.116531 8.188734 9.352802 6.588557 5.158724 4.548975 11.577854 9.775258 7.331594 5.575305 4.758951 6.894251 3.465166 2.190350 12.221935 10.352025 5.601386 3.917659 1.093890 3.453280 2.172272 8.684805 7.476951 7.231224 9.092636 10.065300 12.115289 11.891367 8.689971 10.308836 8.405998 7.739131 11.876052 12.139163 13.305877 11.440973 9.968081 10.269729 6.683729 5.252392 5.252481 5.011201 0.000000 2.924085 5.730332 8.605631 4.790271 7.390097 8.865702 7.720184 8.242276 7.193872 6.015515 6.477301 10.193137 8.101950 8.467383 7.889941 4.664513 8.762512 3.465555 3.926760 11.283270 8.833467 8.649668 2.178149 3.449985 1.092896 2.183399 8.623998 6.949955 6.561577 7.550992 9.092518 10.587023 10.216210 7.044085 8.186703 9.314575 9.832731 11.126544 11.476550 12.242948 9.887551 8.911568 8.471551 9.723154 8.525099 8.527795 2.532275 4.348394 0.000000 0.2375506 0.0892247 0.0698949 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= 292 292 292 292 293 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 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= 22155 NPrTT= 110359 LenC2= 17741 LenP2D= 53009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.32D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 297 297 297 297 297 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1891.68403952477 -1889.98490727742 1.699132247342 -1891.54607894831 -1.561171670885 -1886.92864436881 4.617434579496 -1892.29521680908 -5.366572440264 -1892.29665012505 -0.001433315974 -1892.33924856350 -0.042598438447 -1892.34026656821 -0.001018004710 -1892.34073220413 -0.000465635926 -1892.34080448568 -0.000072281548 -1892.34085077325 -0.000046287567 -1892.34086212626 -0.000011353011 -1892.34070570228 0.000156423981 -1892.34071094407 -0.000005241789 -1892.34069924865 0.000011695414 -1892.34071588113 -0.000016632477 -1892.34071715889 -0.000001277758 -1892.34071717001 -0.000000011116 -1892.34071717048 -0.000000000473 -1892.34071717060 -0.000000000126 -1892.34071717057 0.000000000038 -1892.34071717 21 1.886821332094e+03 -9.576554955517e+03 3.232929704157e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 402653184 MDV= 402440267 LenX= 402440267 LenY= 402336142 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.19302486e-01 1.51563576e+00 1.38371072e+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 17 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.042058809 -0.009415427 0.000659780 -0.016451185 0.018135377 0.001959198 -0.006462100 -0.019082655 -0.045370136 0.041112723 -0.057253829 0.013167379 0.016776843 -0.002396674 0.021818173 -0.000035955 0.007258009 0.002355330 0.007581078 -0.000983378 -0.001195310 -0.009783535 -0.000875548 -0.007447444 0.014841988 0.020366426 0.001271460 -0.008398251 -0.023861011 0.002188334 0.013268818 0.007418471 -0.003632276 0.007174063 -0.000360895 -0.018572656 0.013479265 0.015753889 -0.003544175 0.001774342 0.012739714 -0.004018589 -0.005779472 0.028089251 -0.001076612 -0.034883036 0.035146738 -0.002410048 -0.002693492 -0.006095775 -0.000136502 0.020303422 0.004933339 -0.002924219 -0.012559165 -0.011195398 -0.000391338 0.002297025 -0.012770206 -0.004910170 0.009272842 0.002366890 0.010445598 -0.003521872 0.003919057 0.000053809 -0.006589703 -0.008405437 -0.000282175 -0.010819708 0.013756010 0.001294669 0.009771394 -0.018389031 -0.000316949 0.026593047 0.016723866 0.000169881 0.001458623 0.004329791 0.000690959 0.005945185 0.007275709 0.004873641 -0.010678309 -0.008792575 0.006140044 -0.004858667 -0.010922948 0.012363606 -0.002014334 -0.000482886 -0.004144736 0.003561143 0.006095649 0.004454447 -0.002176794 -0.008793693 0.012201717 -0.008769606 0.002465746 -0.002492597 -0.004898516 -0.008808310 0.011832950 0.006201061 -0.007952013 0.000302427 -0.001329972 0.005701666 -0.000258364 -0.005516141 -0.002277079 -0.002361412 -0.001224834 0.005050899 -0.002691796 0.005075991 -0.004834760 -0.001096772 0.005241741 -0.003791753 -0.000046859 0.000105529 0.000969256 -0.005965389 0.001034939 0.004409720 0.005633705 0.004188730 0.001794635 -0.000577800 -0.008960356 0.000584198 -0.001910832 -0.008286023 0.001533527 0.004307677 0.007675115 0.001967250 -0.000057498 -0.002934602 0.003358765 -0.000165945 -0.003050468 -0.004402568 -0.000186188 0.057253829 0.012226573 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1892.39552925304 -1892.39554555368 -0.000016300643 -1892.39554101490 0.000004538779 -1892.39554570301 -0.000004688108 -1892.39554584027 -0.000000137262 -1892.39554584540 -0.000000005135 -1892.39554584907 -0.000000003662 -1892.39554584918 -0.000000000118 -1892.39554584921 -0.000000000022 -1892.39554584921 0.000000000000 -1892.39554585 10 1.884855436127e+03 -9.542121652193e+03 3.216797348565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 402653184 MDV= 402440267 LenX= 402440267 LenY= 402336142 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 0.74384 1.22401 0.97475 1.01011 1.09113 0.92740 1.78832 1.80225 1.79682 0.22844 0.22723 0.22806 0.73963 0.91829 0.84460 0.68361 0.94095 0.85988 0.74107 1.22729 0.97883 1.00538 1.08792 0.88526 1.79690 1.79509 1.80319 0.21067 0.21086 0.20981 0.68555 0.66357 0.76389 0.53823 0.47856 0.70924 1.13280 0.85900 0.97322 0.97614 1.19003 1.25957 0.81520 0.45764 0.50949 0.25558 1.13249 0.85922 0.96317 0.89231 1.14598 1.14299 1.08899 0.35106 0.33179 0.41155 1.15949 0.83071 0.83906 0.85389 0.98930 1.03884 0.96009 0.19869 0.26360 0.15171 1.15937 0.83096 0.82550 0.75409 0.89571 1.20021 0.91887 0.04587 0.40304 0.06902 1.17445 0.81391 0.74497 0.63198 0.82440 0.94177 0.83113 0.11127 0.17134 0.12816 1.17430 0.81418 0.73042 0.65044 0.85694 0.89580 0.88862 0.09782 0.13810 0.14080 1.17444 0.81371 0.76256 0.39305 0.84574 0.85433 0.84511 -0.09703 -0.00530 0.10198 1.17428 0.81376 0.74199 0.48116 0.88252 0.89272 0.84945 -0.18471 -0.11013 0.13205 1.17440 0.81369 0.73059 0.81059 0.81983 0.92866 0.82457 0.06593 0.11996 0.21608 1.17436 0.81426 0.73484 0.61336 0.80372 0.89659 0.92011 0.07411 0.14985 0.14457 1.17436 0.81425 0.73444 0.61647 0.91863 0.88603 0.81571 0.17143 0.16400 0.03070 1.17436 0.81397 0.75520 0.55303 0.91463 0.88674 0.82371 0.21394 0.06758 0.18428 1.17437 0.81390 0.75429 0.39106 0.88982 0.88097 0.81381 -0.05598 -0.18100 0.05185 1.17453 0.81360 0.77804 0.40695 0.85721 0.86583 0.77165 0.05302 0.08483 0.13637 1.17441 0.81398 0.75453 0.57009 0.87589 0.92699 0.80311 0.10053 0.20480 0.20276 1.17430 0.81378 0.74823 0.45242 0.88247 0.90153 0.83982 -0.13323 -0.25582 0.13532 1.17440 0.81374 0.73800 0.74378 0.91504 0.84288 0.82202 0.04184 0.01506 0.20103 1.17426 0.81435 0.72706 0.67913 0.90629 0.88951 0.90914 0.20076 0.16980 0.20331 1.17426 0.81434 0.72716 0.67560 0.90950 0.91615 0.87782 0.20855 0.21698 0.15307 1.17417 0.81430 0.72076 0.74160 0.91436 0.89022 0.93516 0.21156 0.18625 0.23484 1.17440 0.81397 0.75676 0.56088 0.91121 0.91341 0.77969 0.12852 0.14273 0.15532 1.17431 0.81402 0.74661 0.54180 0.90297 0.90911 0.82288 0.15449 0.06367 0.15096 1.17436 0.81406 0.75097 0.54261 0.87541 0.92565 0.82225 -0.00280 0.14094 0.19079 1.17453 0.81394 0.75324 0.65737 0.79410 0.93356 0.79844 0.01392 0.00516 0.16435 0.51171 0.22255 0.51311 0.26451 0.46888 0.16007 0.51207 0.29086 0.50980 0.23363 0.51813 0.28084 0.51307 0.29454 0.51776 0.27170 0.51275 0.29463 0.49937 0.18906 0.51460 0.24024 0.51142 0.26303 0.50938 0.26845 0.50956 0.28606 0.51225 0.27881 0.50921 0.26598 0.50953 0.28499 0.51083 0.25041 0.50545 0.24801 0.50577 0.25009 0.50695 0.19827 0.50877 0.21652 0.51034 0.22357 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 Cl S O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.029313 0.208666 -0.428665 -0.319542 -0.285390 -0.102640 -0.373399 -0.387411 0.311407 0.326914 -0.504289 -0.325757 -0.326029 -0.387431 0.466898 0.057974 -0.427091 0.441173 -0.307791 -0.673599 -0.673422 -0.823197 -0.336879 -0.280819 -0.234250 -0.108601 0.265746 0.222381 0.371051 0.197073 0.256578 0.201024 0.192390 0.210540 0.192624 0.311567 0.245159 0.225556 0.222162 0.204383 0.208941 0.224804 0.205478 0.238761 0.246546 0.244142 0.294779 0.274707 0.266088 0.00000 -7.78350569e-01 8.26009145e-01 1.19035982e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9784 2.0995 3.0256 4.1804 -166.8710 -150.0940 -183.9669 -8.7008 9.7958 -8.6035 0.1063 16.8833 -16.9896 -8.7008 9.7958 -8.6035 67.7265 12.8243 -47.9224 -12.3126 -11.5229 -23.3269 -16.7591 -2.0821 -49.7341 -5.0911 -13394.5683 -3257.1354 -3118.7527 99.7759 1207.8548 405.8734 737.3117 1276.7728 903.9717 -2787.9536 -2880.5183 -992.6551 323.7560 350.1456 133.3381 0 -1892.3955458 2.873E-9 1.203E-5 0.0790452,12.5523269,-12.631372,-6.4688405,7.2829643,-6.3964819 C01 [X(C20H23Cl1N2O2S1)] -0.7783506 0.8260091 1.1903598 @ -0.000001394 0.000003386 0.000001286 0.000005141 0.000007205 0.000000177 0.000011245 0.000002559 -0.000020282 -0.000020053 0.000027488 -0.000003766 -0.000028107 -0.000001559 0.000061567 -0.000009099 0.000031818 0.000002747 -0.000008048 -0.000008920 -0.000002760 -0.000016864 -0.000018470 0.000003901 0.000023521 -0.000000460 -0.000015929 -0.000037724 0.000017282 0.000023046 0.000015442 -0.000030710 0.000005657 0.000028940 -0.000039331 -0.000008475 -0.000009672 -0.000006989 -0.000001826 -0.000002504 0.000000196 -0.000004316 0.000018242 0.000015839 -0.000015691 0.000038284 -0.000022422 -0.000003024 -0.000017624 0.000001922 0.000014831 -0.000009984 0.000012258 0.000001118 0.000004452 -0.000010014 0.000000054 0.000003082 0.000007062 -0.000001630 0.000004599 -0.000000422 -0.000008324 0.000005698 -0.000000553 0.000008310 -0.000004036 0.000000877 0.000002744 -0.000003952 0.000002184 0.000004118 -0.000003226 0.000001646 0.000001660 0.000010050 0.000004211 -0.000004828 0.000005499 -0.000004386 -0.000004326 -0.000003809 0.000002272 -0.000005252 0.000005617 0.000008413 -0.000024851 0.000005083 0.000000071 0.000000896 -0.000004829 0.000017180 -0.000004684 -0.000005887 -0.000000861 -0.000000184 -0.000006022 0.000004580 0.000000027 -0.000003796 -0.000007866 0.000003753 0.000003290 0.000007186 -0.000003118 0.000006384 -0.000008476 -0.000000098 0.000002540 0.000000655 -0.000000745 0.000000364 -0.000006591 0.000001912 -0.000000795 -0.000006881 -0.000001992 -0.000005065 -0.000002883 -0.000000175 0.000000171 -0.000005698 -0.000003534 0.000000337 -0.000005223 -0.000000349 -0.000001623 -0.000002920 -0.000002134 0.000002104 0.000002172 0.000002749 0.000003293 0.000003522 0.000000550 0.000002543 0.000001083 -0.000000142 -0.000001518 0.000002398 -0.000000017 0.000001988 0.000001950 0.000001420 -0.000002279 0.000004221 -0.000000066 367.7441999999997 AuxInfo=1/0/N:20,21,22,12,13,17,25,23,14,8,7,24,15,26,18,9,19,10,16,11,1,6,5,4,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.4,24.1,25.1/rA:49ClSO1O1N4NCCC3C3C3CCC3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s5;s6s7;s5;s9;s2s10;s6;s6;s9;s11;s4s10;s14s15;s16;s2s18;s12;s13;s15;s18;s19;s23;s1s24s25;s7;s7;s5;s8;s8;s12;s12;s13;s13;s14;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000145800 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H23ClN2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 367.7441999999997 0 1 AuxInfo=1/0/N:20,21,22,12,13,17,25,23,14,8,7,24,15,26,18,9,19,10,16,11,1,6,5,4,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.4,24.1,25.1/rA:49ClSO1O1N4NCCC3C3C3CCC3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s5;s6s7;s5;s9;s2s10;s6;s6;s9;s11;s4s10;s14s15;s16;s2s18;s12;s13;s15;s18;s19;s23;s1s24s25;s7;s7;s5;s8;s8;s12;s12;s13;s13;s14;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28082.inp" -scrdir="/scratch/" chk=000145800-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 000145800 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 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000264 0.000067 0.071460 0.024513 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.198634e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2548.0733837203 322 740 322 103 103 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 0 367.7441999999997 AuxInfo=1/0/N:20,21,22,12,13,17,25,23,14,8,7,24,15,26,18,9,19,10,16,11,1,6,5,4,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.4,24.1,25.1/rA:49ClSO1O1N4NCCC3C3C3CCC3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s5;s6s7;s5;s9;s2s10;s6;s6;s9;s11;s4s10;s14s15;s16;s2s18;s12;s13;s15;s18;s19;s23;s1s24s25;s7;s7;s5;s8;s8;s12;s12;s13;s13;s14;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.491275 0.000000 10.343125 6.492978 0.000000 6.773652 4.566089 3.875909 0.000000 9.119333 5.463903 1.427601 2.623698 0.000000 11.062973 8.391513 4.264105 4.801463 3.823527 0.000000 9.564489 6.154534 2.442414 3.117649 1.542948 2.473027 0.000000 10.413088 7.520113 2.894338 3.790095 2.509849 1.480697 1.537636 0.000000 8.470586 4.167044 2.429081 2.856499 1.509413 4.966925 2.495096 3.844829 0.000000 7.072068 2.875996 3.713898 2.408327 2.590469 5.758548 3.401716 4.732958 1.437399 0.000000 6.924295 1.825038 4.796390 3.731974 3.859335 7.002130 4.626164 6.051884 2.439342 1.435765 0.000000 12.486406 9.797991 4.984706 6.127124 4.910483 1.486756 3.715385 2.482037 6.157232 7.091113 8.332787 0.000000 10.396847 8.420394 5.298567 4.703635 4.551230 1.487488 3.232327 2.476565 5.568955 6.031268 7.281239 2.489783 0.000000 9.496677 4.637081 2.711762 4.253647 2.449240 5.637462 3.263928 4.598979 1.397848 2.481389 2.816873 6.667876 6.460138 0.000000 8.159376 2.734487 4.978254 4.915579 4.343729 7.504005 5.097538 6.576752 2.838530 2.507500 1.423247 8.729248 7.993406 2.462793 0.000000 6.122091 3.272879 4.278437 1.293657 3.004045 5.659406 3.645570 4.680866 2.530322 1.482857 2.572783 7.043616 5.617299 3.825147 3.881362 0.000000 9.353743 4.063231 4.087624 5.093191 3.763028 6.873045 4.505434 5.926279 2.424941 2.858293 2.430849 7.950815 7.599894 1.407993 1.414355 4.340240 0.000000 4.640363 2.847609 5.737205 2.383536 4.487247 6.888185 5.046657 6.025979 3.897058 2.592579 3.061123 8.306473 6.613826 5.071383 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3.136345 4.333906 4.184565 2.994915 3.656678 5.003351 3.144488 4.691397 4.393505 5.389476 4.768884 3.880139 6.418775 4.991024 6.639675 6.304928 7.003379 1.809632 0.000000 8.473068 5.394458 2.088657 1.815462 1.054801 4.043879 2.084636 2.694921 2.064186 2.620542 4.018365 5.173367 4.505584 3.265288 4.783368 2.509380 4.454936 3.926287 5.047688 5.676453 5.809228 6.282233 4.518866 6.343194 5.913743 6.678118 2.972681 2.390390 0.000000 9.899588 7.508190 3.196617 3.311909 2.711747 2.165050 2.184062 1.117753 4.105917 4.777403 6.184663 3.073197 2.610289 5.083328 6.898596 4.414329 6.399994 5.661342 6.943555 4.009737 4.119006 8.405106 5.828220 8.118994 7.165337 8.188343 3.099770 2.574233 2.448538 0.000000 11.238478 8.070942 2.499248 4.496466 2.703655 2.136826 2.139639 1.102026 4.105954 5.210086 6.481189 2.534350 3.393715 4.619022 6.840484 5.339205 6.006121 6.753822 7.881244 2.766118 4.646994 8.326654 7.201168 9.182242 8.585379 9.464965 2.455747 3.079627 3.051315 1.783691 0.000000 12.901188 10.457979 6.036648 6.821229 5.843774 2.104778 4.532506 3.399423 7.018918 7.857155 9.073872 1.105507 2.544386 7.555227 9.503367 7.734862 8.783153 8.909462 10.068160 2.163908 2.746829 10.900590 9.062078 11.204260 10.287395 11.278874 4.603288 4.808383 6.067736 3.899823 3.612916 0.000000 12.654524 10.197837 5.058640 6.221114 5.117316 2.161295 4.162873 2.698420 6.503657 7.428726 8.747561 1.119156 2.951030 7.096092 9.215194 7.262392 8.444262 8.514846 9.759267 2.188382 3.904402 10.689063 8.641968 10.935735 9.927512 10.985882 4.447474 4.698073 5.224420 2.945392 2.576091 1.782493 0.000000 9.296603 7.442420 5.028359 3.749758 4.042650 2.107182 2.861070 2.515525 4.914403 5.172100 6.418400 3.403484 1.106394 5.949251 7.252290 4.628527 7.016891 5.545060 6.735091 4.617568 2.165186 8.631264 5.563609 7.741193 6.725063 7.712810 3.572414 2.326092 3.866106 2.449055 3.591289 3.618999 3.791842 0.000000 10.678464 9.124548 5.784788 5.074432 5.137698 2.160948 4.004456 2.956745 6.289415 6.719510 8.039428 2.688632 1.119677 7.256964 8.831815 6.138842 8.453610 7.069940 8.345719 4.198729 2.189625 10.258378 6.911921 9.316183 8.032257 9.154786 4.643999 3.850145 4.923212 2.740837 3.747091 2.645328 2.746927 1.779511 0.000000 10.503348 5.727673 2.269328 4.847227 2.551412 5.410034 3.262681 4.374892 2.127205 3.442353 3.907737 6.238073 6.443608 1.094817 3.472440 4.654356 2.211754 5.995831 6.459454 5.849708 7.329567 4.751861 7.137458 7.870505 8.428073 8.723119 2.817051 3.937591 3.510405 4.980972 4.152962 7.178454 6.641450 6.105023 7.210430 0.000000 10.305623 4.899725 4.708232 6.163681 4.619883 7.543139 5.285831 6.655116 3.416390 3.953900 3.423269 8.510601 8.378959 2.170763 2.166046 5.435819 1.095645 6.370023 6.259605 8.101282 9.031608 2.731417 7.745051 7.530089 8.804684 8.683766 4.787420 5.564239 5.399768 7.226233 6.618186 9.342754 9.042012 7.881567 9.263217 2.560224 0.000000 13.198983 9.696787 4.046527 6.552012 4.519894 2.815289 3.699591 2.895055 5.666490 6.910996 8.010415 2.203714 4.267474 5.751753 8.083944 7.269656 7.029265 8.697331 9.723519 1.105016 5.006637 9.464488 9.226621 11.054783 10.601211 11.423449 3.367079 4.584136 5.114786 3.779158 2.187478 3.099290 2.577206 4.878976 4.675863 5.021335 7.370280 0.000000 13.456601 10.023594 5.273042 7.150339 5.378910 2.783027 4.161475 3.583205 6.312074 7.422438 8.425710 2.182458 3.986351 6.385181 8.482621 7.778501 7.511938 9.116027 10.072733 1.104116 4.153350 9.777190 9.640437 11.355049 10.955438 11.729834 3.644295 4.738653 6.009590 4.570762 3.380141 2.499262 3.105598 4.745960 4.588621 5.793829 7.821952 1.786715 0.000000 14.449545 11.251933 5.783639 7.910590 6.155425 3.472608 5.149101 4.122604 7.332216 8.497914 9.624141 2.188081 4.633595 7.473891 9.742606 8.724464 8.720721 10.091079 11.172412 1.106266 5.031721 11.106887 10.481824 12.452368 11.815885 12.719301 4.868345 5.854733 6.641946 4.862938 3.633126 2.509661 2.502633 5.529341 4.836804 6.771245 9.042939 1.785194 1.796668 0.000000 12.058549 10.084099 7.048001 6.802061 6.430944 2.828543 4.950413 4.268510 7.328730 7.849799 8.957665 2.947909 2.205451 7.997136 9.512576 7.582606 9.044063 8.515456 9.583409 3.974505 1.105131 10.807235 8.569129 10.567710 9.636898 10.569831 5.071993 4.736515 6.572184 4.669055 4.931049 2.171092 3.684561 3.101447 2.575846 7.882016 9.681787 4.853241 3.806180 4.497391 0.000000 10.807214 8.560530 6.416272 5.833597 5.565131 2.783289 4.060463 3.952964 6.162447 6.541370 7.509061 3.619696 2.182761 6.815849 8.048210 6.379031 7.704049 7.254234 8.178679 4.434883 1.104021 9.260793 7.473436 9.167391 8.527237 9.302074 4.108576 3.583848 5.783351 4.468336 4.796046 3.310348 4.511541 2.507394 3.106857 6.873039 8.361564 5.058882 4.031291 5.257641 1.785432 0.000000 10.619394 9.284134 7.329284 6.097141 6.415698 3.477076 5.040708 4.612527 7.156694 7.351698 8.428664 4.156733 2.189118 8.040710 9.191470 6.831956 8.985556 7.511655 8.562889 5.373804 1.106305 10.440082 7.385156 9.386211 8.305580 9.249904 5.406135 4.472003 6.351578 4.730687 5.538130 3.646697 4.724534 2.504808 2.508340 8.160847 9.756255 6.067643 5.250686 6.047060 1.784538 1.797212 0.000000 9.512222 4.089136 6.686908 7.081559 6.298901 9.305465 6.978208 8.461416 4.844413 4.673477 3.473424 10.438993 9.891262 4.034681 2.166249 6.020666 2.628021 6.451997 5.825907 10.188661 10.430515 1.102053 7.876085 6.805570 8.634838 8.139691 6.628546 6.951151 6.855036 8.905060 8.613568 11.195648 11.002129 9.221513 10.796951 4.756138 2.349125 9.542754 9.845845 11.183811 11.205750 9.686241 10.990010 0.000000 8.085832 2.895359 6.899687 6.551838 6.358938 9.658581 7.237488 8.691364 4.876719 4.271150 2.907027 10.898259 10.077252 4.490351 2.182791 5.367739 3.273322 5.476466 4.641122 10.865229 10.740087 1.107076 6.848825 5.459556 7.439730 6.813460 7.156258 7.091701 6.654074 8.919408 8.938287 11.675758 11.349516 9.267671 10.883410 5.398622 3.490996 10.214496 10.646797 11.896962 11.619506 10.100308 11.178642 1.784496 0.000000 8.089675 2.889320 7.114731 6.549222 6.377340 9.154174 6.893314 8.421052 4.880978 4.259089 2.897387 10.436482 9.477953 4.519803 2.183779 5.360415 3.294188 5.474142 4.637830 10.413719 9.907292 1.106842 6.848634 5.459090 7.441367 6.815120 6.694677 6.585197 6.769511 8.771095 8.795229 11.091023 11.034850 8.689819 10.385880 5.463291 3.518307 9.905617 10.040804 11.472934 10.782795 9.147370 10.308943 1.785392 1.779462 0.000000 4.969120 5.002649 6.168695 2.340936 4.963498 6.501166 5.293891 5.754112 5.021954 4.109487 5.014920 7.815186 5.926931 6.386280 6.408569 2.627970 6.966993 2.156917 3.417715 8.845126 6.888507 7.508535 1.093919 3.917314 2.177392 3.422321 6.262255 4.633968 4.092304 5.059739 6.570076 8.319424 7.823178 4.879583 6.061449 7.103419 8.062605 8.632825 9.096657 9.803412 7.912747 6.995152 6.756447 8.480862 7.579137 7.579041 0.000000 2.906248 2.841645 8.768164 5.840254 7.610712 10.116531 8.188734 9.352802 6.588557 5.158723 4.548975 11.577854 9.775258 7.331595 5.575304 4.758951 6.894251 3.465166 2.190351 12.221936 10.352024 5.601386 3.917659 1.093890 3.453280 2.172272 8.684805 7.476951 7.231224 9.092635 10.065300 12.115289 11.891368 8.689971 10.308836 8.405998 7.739131 11.876053 12.139163 13.305877 11.440972 9.968081 10.269729 6.683729 5.252393 5.252481 5.011201 0.000000 2.924085 5.730332 8.605631 4.790271 7.390097 8.865701 7.720183 8.242275 7.193871 6.015514 6.477301 10.193136 8.101950 8.467384 7.889941 4.664512 8.762511 3.465555 3.926760 11.283269 8.833466 8.649667 2.178148 3.449985 1.092895 2.183400 8.623997 6.949955 6.561577 7.550991 9.092518 10.587023 10.216210 7.044084 8.186702 9.314576 9.832730 11.126544 11.476549 12.242947 9.887550 8.911567 8.471550 9.723153 8.525099 8.527795 2.532275 4.348394 0.000000 C20H23ClN2O2S 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 0 367.7441999999997 AuxInfo=1/0/N:20,21,22,12,13,17,25,23,14,8,7,24,15,26,18,9,19,10,16,11,1,6,5,4,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.4,24.1,25.1/rA:49ClSO1O1N4NCCC3C3C3CCC3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s5;s6s7;s5;s9;s2s10;s6;s6;s9;s11;s4s10;s14s15;s16;s2s18;s12;s13;s15;s18;s19;s23;s1s24s25;s7;s7;s5;s8;s8;s12;s12;s13;s13;s14;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2375507 0.0892247 0.0698949 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= 22155 NPrTT= 110359 LenC2= 17741 LenP2D= 53009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.32D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 297 297 297 297 298 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1891.78157170619 -1889.42871651085 2.352855195346 -1891.39755433289 -1.968837822038 -1886.69249573229 4.705058600596 -1892.20292384106 -5.510428108772 -1892.26414934279 -0.061225501726 -1892.38175360823 -0.117604265442 -1892.38397068239 -0.002217074158 -1892.39352580310 -0.009555120711 -1892.39426242098 -0.000736617884 -1892.39506449324 -0.000802072253 -1892.39518990722 -0.000125413979 -1892.39521790171 -0.000027994496 -1892.39522176530 -0.000003863591 -1892.39549281903 -0.000271053730 -1892.39550416516 -0.000011346129 -1892.39549939169 0.000004773472 -1892.39550430419 -0.000004912498 -1892.39550464195 -0.000000337762 -1892.39550464593 -0.000000003974 -1892.39550464615 -0.000000000224 -1892.39550464625 -0.000000000104 -1892.39550464627 -0.000000000021 -1892.39550465 23 1.884855595472e+03 -9.542121971598e+03 3.216797487759e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334096 IEndB= 334096 NGot= 939524096 MDV= 939310647 LenX= 939310647 LenY= 939206522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523280 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.26D-14 1.00D-09 XBig12= 4.27D+03 3.93D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.26D-14 1.00D-09 XBig12= 1.13D+03 4.37D+00. 147 vectors produced by pass 2 Test12= 2.26D-14 1.00D-09 XBig12= 3.73D+00 1.64D-01. 147 vectors produced by pass 3 Test12= 2.26D-14 1.00D-09 XBig12= 2.84D-03 4.43D-03. 100 vectors produced by pass 4 Test12= 2.26D-14 1.00D-09 XBig12= 6.00D-07 4.08D-05. 13 vectors produced by pass 5 Test12= 2.26D-14 1.00D-09 XBig12= 7.02D-11 5.31D-07. 3 vectors produced by pass 6 Test12= 2.26D-14 1.00D-09 XBig12= 1.17D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 704 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 322.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 467.190 42.272 332.488 -42.557 21.126 168.589 1016.846 116.892 669.107 -225.801 59.199 359.733 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8606.900S 2017-07-21T13:59:58.000+02:00 -100.72476 -88.14132 -18.76805 -18.68693 -14.10680 -13.98184 -10.01167 -9.99678 -9.98476 -9.97637 -9.96559 -9.95692 -9.95249 -9.94958 -9.94653 -9.94226 -9.93992 -9.93161 -9.92700 -9.92008 -9.91497 -9.91392 -9.91217 -9.91167 -9.87911 -9.87396 -9.20374 -7.74318 -7.02957 -7.01587 -7.01525 -5.76595 -5.76046 -5.75348 -0.96389 -0.93708 -0.84392 -0.82966 -0.82423 -0.79712 -0.76134 -0.74786 -0.72751 -0.71975 -0.70206 -0.68237 -0.68089 -0.67725 -0.64207 -0.62234 -0.61147 -0.59307 -0.57397 -0.56143 -0.55382 -0.53949 -0.52209 -0.50683 -0.49843 -0.48104 -0.46365 -0.45297 -0.44330 -0.43759 -0.42691 -0.42063 -0.41709 -0.41266 -0.40475 -0.40302 -0.39939 -0.39274 -0.38799 -0.38487 -0.37547 -0.37252 -0.36767 -0.36641 -0.35599 -0.35159 -0.34814 -0.34124 -0.33729 -0.33215 -0.32971 -0.32525 -0.32218 -0.31404 -0.31123 -0.30496 -0.29962 -0.29326 -0.28889 -0.28444 -0.28216 -0.26335 -0.24899 -0.24709 -0.23371 -0.21844 -0.15719 -0.15168 -0.14539 -0.12527 -0.07849 -0.06858 -0.05727 -0.03978 -0.02103 -0.00848 0.01121 0.05900 0.06491 0.07857 0.09028 0.09132 0.09222 0.09500 0.10007 0.10381 0.10806 0.11009 0.11692 0.12285 0.12379 0.12740 0.13252 0.13293 0.14118 0.14349 0.14741 0.15024 0.15356 0.15827 0.16407 0.16709 0.17041 0.17549 0.18112 0.18264 0.18704 0.18923 0.19239 0.19509 0.20148 0.20530 0.21350 0.21761 0.22009 0.22259 0.23037 0.23268 0.23625 0.24122 0.24307 0.24700 0.26062 0.26823 0.27139 0.27221 0.27536 0.27827 0.28085 0.29551 0.29875 0.30510 0.30774 0.30875 0.31397 0.31997 0.32258 0.32597 0.34004 0.34136 0.34496 0.34697 0.34875 0.35592 0.35933 0.36298 0.36989 0.37459 0.38088 0.38396 0.38827 0.39027 0.39405 0.39728 0.40178 0.41217 0.42057 0.42589 0.43164 0.44573 0.45235 0.45674 0.45977 0.46479 0.47093 0.47962 0.48617 0.49194 0.49396 0.50182 0.50737 0.51361 0.52373 0.54119 0.54834 0.55924 0.57154 0.57945 0.58412 0.60594 0.61333 0.61557 0.61885 0.61943 0.63682 0.64430 0.66372 0.67196 0.69286 0.70993 0.72550 0.73315 0.76054 0.77045 0.77929 0.78183 0.80305 0.80832 0.81996 0.83798 0.84675 0.86916 0.87412 0.87881 0.89203 0.90068 0.90337 0.91798 0.93530 0.93691 0.94594 0.95480 0.95750 0.96559 0.97831 0.98220 0.99768 1.01551 1.02846 1.03362 1.05069 1.05560 1.05792 1.06467 1.07812 1.08580 1.09752 1.09869 1.10716 1.10936 1.11467 1.12443 1.14493 1.16584 1.17501 1.18147 1.18634 1.19964 1.21457 1.22163 1.23103 1.23994 1.26670 1.28539 1.30744 1.32601 1.37470 1.40955 1.42239 1.43406 1.52388 1.60805 1.66638 1.74028 5.08603 5.15476 5.32804 5.85387 5.88791 5.88947 7.56330 8.79649 22.24558 22.40556 22.49272 22.51110 22.54471 22.55113 22.56147 22.56688 22.57098 22.61780 22.62362 22.63855 22.65196 22.66307 22.66895 22.68360 22.68801 22.71518 22.75542 22.78579 31.48429 31.54642 41.54196 41.57449 191.84792 217.69913 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 Cl S O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.029299 0.208583 -0.428689 -0.319600 -0.285266 -0.102574 -0.373483 -0.387515 0.311348 0.326990 -0.504221 -0.325677 -0.326033 -0.387460 0.466947 0.058027 -0.427139 0.441231 -0.307746 -0.673622 -0.673359 -0.823164 -0.336894 -0.280876 -0.234232 -0.108645 0.265757 0.222390 0.371006 0.197079 0.256609 0.201009 0.192366 0.210534 0.192604 0.311557 0.245180 0.225559 0.222170 0.204383 0.208933 0.224781 0.205462 0.238750 0.246531 0.244122 0.294779 0.274722 0.266085 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl S O O N N C C C C C C C C C C C C C C C C C C C C -0.029299 0.208583 -0.428689 -0.319600 0.085740 -0.102574 0.114665 0.066173 0.311348 0.326990 -0.504221 0.067698 0.077105 -0.075904 0.466947 0.058027 -0.181960 0.441231 -0.307746 -0.021509 -0.034184 -0.093762 -0.042114 -0.006154 0.031853 -0.108645 0.00000 -1.02868573e+00 1.70326987e-02 1.28325393e+00 4.67190320e+02 4.22724799e+01 3.32487758e+02 -4.25574006e+01 2.11264381e+01 1.68589219e+02 -9.5140 -2.7635 -0.0021 -0.0007 0.0009 1.3322 7.8621 12.7175 30.2921 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 3.4069 12.2592 30.2698 34.2626 50.3992 60.0888 79.7883 84.4817 86.2521 116.4368 124.0047 142.2131 152.3943 163.8505 168.8721 189.0946 192.1895 217.5414 222.7379 244.1238 260.6069 277.7231 285.4808 288.4181 293.0758 308.1331 350.1202 368.0937 385.7517 404.5590 417.0993 427.2817 433.8391 444.2258 446.5691 465.6754 481.3660 497.8353 531.6319 540.6676 577.6720 595.3723 621.0118 663.5056 666.3907 715.8376 730.4071 749.3997 764.9669 784.4011 791.6212 793.8196 800.1021 824.5955 840.7250 847.4698 856.2549 867.4174 876.3309 893.0573 920.2285 944.3605 976.4631 991.9289 994.3533 1018.3408 1047.5570 1055.6085 1056.8501 1061.9455 1075.5081 1084.3593 1085.1300 1086.0329 1093.6107 1114.8856 1133.5414 1146.8745 1149.8157 1178.8530 1209.1532 1225.8573 1234.9351 1246.1589 1260.6764 1271.4617 1290.2574 1296.1979 1304.9676 1307.8829 1355.3589 1358.7812 1363.9170 1366.1475 1370.8803 1378.9685 1387.3783 1388.5113 1396.9848 1404.4685 1421.0015 1429.7416 1440.3739 1453.1986 1461.4650 1462.8028 1468.6065 1470.3732 1472.3592 1478.5163 1486.2100 1487.2342 1490.7569 1495.0340 1557.5515 1575.2231 1588.6420 1603.9192 2855.8359 2864.6710 2882.0710 2973.4248 2981.9155 2982.2768 3020.4769 3022.9576 3032.2982 3045.8702 3047.4614 3074.0485 3075.7111 3080.3070 3089.7146 3090.0346 3093.9725 3117.9073 3137.6571 3158.1114 3161.8050 3162.7922 3181.8929 3.6616 4.5606 5.0555 7.6593 4.3263 3.7921 2.7112 3.0156 3.1795 4.1277 6.5669 2.2944 1.2156 2.5458 4.7434 2.0692 3.5685 2.1411 2.2041 4.1900 1.9974 7.5044 5.7633 5.0148 2.5347 2.4833 4.5908 4.0548 10.0262 4.9042 5.3116 5.2909 3.8387 3.0624 6.4654 2.9027 4.1789 5.3355 3.7897 5.4653 6.9950 4.7065 5.8063 6.7189 4.5250 4.3080 4.4247 4.0850 6.2447 1.6743 2.1272 1.1491 1.4207 4.4364 1.7454 1.6427 4.1637 1.4301 2.7138 6.2019 1.9866 2.3612 1.5867 2.2246 1.3461 1.8128 1.5385 3.0122 2.1165 2.3740 1.9652 2.8197 2.5386 2.4654 3.2374 1.6868 1.5690 1.4736 1.4707 2.7389 2.2433 1.7575 1.8998 1.5645 1.4411 1.1846 1.2441 1.1874 1.8125 1.7929 3.9030 1.3683 1.3807 3.5256 4.2597 1.4192 1.2439 1.2317 7.4606 1.2384 2.7459 1.0925 1.6594 2.5736 1.0519 1.0544 1.0452 1.0672 1.3146 1.0577 1.0736 1.0665 1.0956 2.4931 8.3780 5.5450 6.7394 5.9798 1.0717 1.0716 1.0715 1.0385 1.0357 1.0356 1.0821 1.0656 1.0876 1.0763 1.0972 1.0982 1.0974 1.0892 1.1003 1.1002 1.0979 1.1045 1.0890 1.0953 1.0908 1.0906 1.0973 0.0000 0.0004 0.0027 0.0053 0.0065 0.0081 0.0102 0.0127 0.0139 0.0330 0.0595 0.0273 0.0166 0.0403 0.0797 0.0436 0.0777 0.0597 0.0644 0.1471 0.0799 0.3410 0.2767 0.2458 0.1283 0.1389 0.3316 0.3237 0.8790 0.4729 0.5444 0.5691 0.4257 0.3561 0.7597 0.3709 0.5705 0.7791 0.6311 0.9413 1.3753 0.9829 1.3193 1.7428 1.1839 1.3006 1.3908 1.3517 2.1530 0.6069 0.7854 0.4266 0.5358 1.7773 0.7269 0.6951 1.7986 0.6340 1.2279 2.9143 0.9912 1.2407 0.8913 1.2896 0.7842 1.1076 0.9947 1.9776 1.3928 1.5774 1.3393 1.9534 1.7612 1.7133 2.2812 1.2353 1.1878 1.1420 1.1456 2.2426 1.9324 1.5560 1.7070 1.4314 1.3494 1.1284 1.2202 1.1754 1.8186 1.8069 4.2243 1.4885 1.5133 3.8768 4.7166 1.5900 1.4106 1.3991 8.5784 1.4392 3.2668 1.3158 2.0284 3.2022 1.3237 1.3293 1.3282 1.3594 1.6791 1.3623 1.3972 1.3898 1.4346 3.2832 11.9750 8.1065 10.0212 9.0636 5.1497 5.1812 5.2440 5.4095 5.4257 5.4269 5.8166 5.7371 5.8921 5.8833 6.0034 6.1141 6.1163 6.0891 6.1888 6.1893 6.1921 6.3259 6.3168 6.4361 6.4252 6.4278 6.5456 0.2675 0.1321 0.4168 0.4705 1.1887 1.5335 1.1609 1.8267 1.8297 6.7788 1.3029 5.9167 0.6853 1.8098 0.0941 1.5393 1.4594 1.3750 0.5218 7.5739 0.7897 4.8395 2.5004 5.7212 1.5969 0.2333 9.2197 11.3035 1.1896 14.6748 3.5568 2.4640 4.7146 5.0998 4.8499 8.4246 6.8159 13.7989 16.5719 1.4776 2.9524 35.2534 3.1067 1.1203 9.1926 7.8749 3.9006 15.6451 32.3336 6.7661 9.3682 4.1690 3.7782 2.1015 16.9521 38.0962 27.4661 19.2206 20.3591 30.8043 8.5839 6.3879 7.8404 5.1301 1.3624 10.8735 6.0814 13.9792 8.4688 19.9567 26.0738 60.7109 21.5887 31.8275 6.9077 27.4711 12.5563 52.5797 22.7744 8.8180 53.0795 9.7103 53.4349 2.1914 55.4079 9.0146 40.1684 19.4907 47.9850 59.5773 2.1483 14.8537 4.4356 34.8208 16.6257 8.1122 25.8458 22.4360 55.9615 25.9950 126.5133 15.2815 74.4079 30.6979 2.9622 6.0066 17.2148 5.3960 49.1426 1.1701 24.2776 9.4708 12.4800 31.5793 30.3768 81.2779 171.5799 24.2462 35.2654 152.8510 112.3002 22.0384 36.6905 34.5098 16.0804 11.5292 26.4651 43.3851 13.1909 19.6173 94.7610 4.7696 41.0124 47.0829 17.3186 6.4445 14.4648 7.6249 0.4657 0.6682 2.8416 17 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 0.05 0.01 0.01 0.01 0.00 -0.01 -0.06 -0.02 -0.04 -0.03 -0.01 -0.01 -0.06 -0.02 0.04 0.00 -0.01 -0.01 -0.07 -0.02 0.02 -0.03 -0.02 0.00 -0.05 -0.01 0.00 -0.03 -0.01 0.01 -0.02 0.00 0.07 0.16 0.06 0.13 -0.07 -0.07 0.02 -0.05 -0.01 0.03 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