Gaussian 09 GINC-KIMIK2072 CBGUSER 000132749 EM64L-G09RevD.01 13-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 403.7133999999997 0 1 AuxInfo=1/0/N:19,23,15,17,20,24,18,21,27,28,29,30,16,9,25,10,22,11,12,13,26,14,1,8,7,6,5,4,3,2/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,28.1,29.1/rA:49ClOO1O1NNNN2CC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s5;s9;s5;s2s10;s2s11;s3s5s6;s10;s11;s12;s13;s15;;s20;s1s16;s17s19;s18s22;s20;s4s7s21;s25;s25;s8s27;s8s28;s9;s9;s15;s16;s17;s18;s20;s20;s21;s21;s19;s23;s6;s24;s7;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4003.inp" -scrdir="/scratch/" chk=000132749.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 000132749 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R52 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 15 15 16 16 17 17 18 18 19 19 20 20 20 20 21 21 21 22 23 24 25 25 27 27 28 28 29 30 22 12 13 14 26 9 11 14 7 14 43 26 45 29 30 10 31 32 12 15 13 16 17 18 19 33 22 34 23 35 24 36 23 41 21 25 37 38 26 39 40 24 42 44 27 28 29 46 30 47 48 49 1.7218 1.371 1.3814 1.2355 1.2281 1.4719 1.4526 1.4226 1.3745 1.3901 1.0129 1.3836 1.0148 1.352 1.3518 1.4982 1.0977 1.0914 1.394 1.3978 1.4139 1.4118 1.394 1.4077 1.3959 1.0866 1.3982 1.088 1.394 1.0862 1.3896 1.0883 1.3956 1.0862 1.53 1.51 1.098 1.0982 1.52 1.0973 1.0974 1.3856 1.0862 1.0864 1.3897 1.3896 1.3855 1.0846 1.3856 1.0845 1.0851 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 9 9 11 7 7 14 6 6 26 29 5 5 5 10 10 31 9 9 12 5 5 13 2 2 10 2 2 11 3 3 5 10 10 19 11 11 22 12 12 23 13 13 24 15 15 23 21 21 21 25 25 37 20 20 20 26 26 39 1 1 16 17 17 19 18 18 22 20 20 27 4 4 7 25 25 29 25 25 30 8 8 27 8 8 28 2 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 13 11 14 14 14 43 43 26 45 45 30 10 31 32 31 32 32 12 15 15 13 16 16 10 17 17 11 18 18 5 6 6 19 33 33 22 34 34 23 35 35 24 36 36 23 41 41 25 37 38 37 38 38 26 39 40 39 40 40 16 24 24 19 42 42 22 44 44 27 28 28 7 21 21 29 46 46 30 47 47 27 48 48 28 49 49 118.0584 117.0218 121.7733 120.6652 118.8401 116.0246 124.2834 118.7954 117.2713 123.9127 116.3617 109.3786 109.1696 112.4869 111.4562 108.7279 105.6018 118.195 122.3933 119.3359 124.0403 118.997 116.8806 120.3433 118.5418 120.9158 127.6324 111.8677 120.4841 123.9582 121.3709 114.6472 120.0093 120.5824 119.4082 122.127 120.4948 117.329 119.4651 120.6548 119.8801 121.0981 120.0214 118.8782 120.1608 119.9132 119.9259 113.4019 109.747 109.8275 109.3858 109.0804 105.061 113.8239 109.837 109.8454 108.1037 107.7955 107.2015 119.9965 119.9435 120.052 120.0747 119.9856 119.9395 119.3444 119.4717 121.1836 120.0708 120.0726 119.8566 125.0921 123.384 111.5047 117.8464 121.6822 120.4713 117.8434 121.6975 120.459 124.0435 115.1677 120.7888 124.0484 115.1693 120.7823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 11 11 11 14 14 14 9 9 14 14 9 9 11 11 14 14 43 43 7 7 43 43 6 6 45 45 30 30 29 29 5 5 31 31 32 32 9 9 15 15 9 9 12 12 5 5 16 16 5 5 13 13 2 2 10 10 2 2 11 11 10 10 33 33 11 11 34 34 12 12 35 35 13 13 36 36 15 15 41 41 25 25 25 37 37 37 38 38 38 21 21 37 37 38 38 20 20 39 39 40 40 1 1 16 16 20 20 28 28 20 20 27 27 25 25 46 46 25 25 47 47 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 12 12 13 13 9 9 9 9 9 9 11 11 11 11 14 14 14 14 7 7 7 7 14 14 14 14 26 26 26 26 29 29 30 30 10 10 10 10 10 10 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 26 26 26 26 26 26 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 10 17 11 18 10 31 32 10 31 32 13 16 13 16 3 6 3 6 26 45 26 45 3 5 3 5 4 21 4 21 27 48 28 49 12 15 12 15 12 15 2 17 2 17 19 33 19 33 2 18 2 18 22 34 22 34 23 35 23 35 24 36 24 36 23 41 23 41 1 24 1 24 19 42 19 42 22 44 22 44 17 42 17 42 26 39 40 26 39 40 26 39 40 27 28 27 28 27 28 4 7 4 7 4 7 18 44 18 44 29 46 29 46 30 47 30 47 8 48 8 48 8 49 8 49 -65.6151 119.4655 42.8785 -138.5789 -71.166 51.0288 167.9057 100.4576 -137.3476 -20.4707 17.5003 -159.0973 -154.2217 29.1808 -150.0013 28.2492 21.3214 -160.4281 -139.239 42.3469 30.6513 -147.7628 -0.0019 -178.3024 -168.9964 12.7031 -0.0044 -178.4491 178.297 -0.1478 -0.0033 179.9518 0.0099 -179.9558 69.7758 -107.0337 -51.0379 132.1526 -167.0384 16.1521 5.8954 -179.3072 -177.1949 -2.3975 178.1856 -1.6836 1.4113 -178.4579 1.6607 -176.7697 178.3243 -0.1061 177.8364 0.4549 0.9971 -176.3844 176.9204 -3.1607 2.0312 -178.0499 -179.5686 0.9934 -0.908 179.6541 -0.0887 179.8195 179.7821 -0.3098 178.079 -0.887 -4.4608 176.5732 -0.6741 179.5127 179.4064 -0.4068 1.039 -179.1589 -179.5167 0.2854 -0.2837 179.5296 179.8082 -0.3786 -177.23 61.411 -56.263 60.1113 -61.2477 -178.9217 -54.9074 -176.2664 66.0596 -89.9847 89.9975 32.8735 -147.1443 147.279 -32.7388 1.5238 179.9998 123.8423 -57.6817 -120.5818 57.8941 -179.1202 1.0812 -0.1536 -179.9522 179.9915 0.1006 0.0093 -179.8816 -179.9856 -0.1075 -0.0034 179.8747 -0.0061 -179.9588 179.8862 -0.0665 -0.0067 179.9572 -179.8864 0.0775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 273 294 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= 24753 NPrTT= 126939 LenC2= 17864 LenP2D= 53939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 4.28D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00107 0.00367 0.00478 0.00786 0.01008 0.01120 0.01460 0.01563 0.01611 0.01704 0.01844 0.01858 0.01941 0.01967 0.02013 0.02056 0.02099 0.02114 0.02144 0.02153 0.02155 0.02159 0.02166 0.02169 0.02176 0.02193 0.02220 0.02229 0.02251 0.02255 0.02258 0.02279 0.02297 0.02307 0.02354 0.02581 0.03034 0.03548 0.04280 0.04437 0.04991 0.05452 0.05512 0.06131 0.07375 0.09028 0.09187 0.09935 0.10758 0.12735 0.12903 0.14763 0.15680 0.15778 0.15990 0.15994 0.15997 0.15999 0.16001 0.16002 0.16005 0.16014 0.16067 0.16083 0.17099 0.19201 0.20113 0.21888 0.21999 0.22012 0.22090 0.22484 0.22598 0.22700 0.22822 0.23004 0.23622 0.24148 0.24482 0.24682 0.24861 0.24896 0.24998 0.25255 0.25374 0.26007 0.28549 0.29183 0.29707 0.30730 0.31675 0.32473 0.33174 0.33899 0.33911 0.33980 0.34054 0.34099 0.34807 0.35014 0.35093 0.35239 0.35256 0.35259 0.35262 0.35316 0.35385 0.35427 0.35453 0.35527 0.36359 0.39502 0.40580 0.41695 0.42151 0.42834 0.43521 0.43844 0.44163 0.45360 0.45367 0.45769 0.45946 0.46274 0.46371 0.46477 0.46523 0.47334 0.47398 0.47491 0.47814 0.48897 0.49584 0.49809 0.50998 0.51986 0.53977 0.54137 0.83599 0.90363 RFO step: Lambda=-6.37089054D-09. 1 2 3 0.00170454 0.00000186 0.00000000 0.00000100 0.00000015 0.00000015 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 R52 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 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 3.44450 2.67464 2.68011 2.40684 2.41560 2.81573 2.70616 2.65369 2.65403 2.63179 1.93874 2.60053 1.93896 2.58258 2.58466 2.86252 2.08834 2.08499 2.67825 2.67338 2.69813 2.68337 2.66657 2.67343 2.67038 2.07566 2.64841 2.06164 2.66731 2.06701 2.65767 2.06632 2.67244 2.06778 2.94197 2.86921 2.08920 2.08809 2.87857 2.09028 2.09265 2.66289 2.06931 2.06534 2.67890 2.68144 2.67159 2.07147 2.66906 2.07175 2.07151 2.07138 2.26543 2.03593 2.12055 2.12383 2.04066 1.96621 2.23075 2.05928 1.98467 2.23402 2.03431 1.94990 1.86095 1.90471 1.93239 1.94486 1.86729 2.06955 2.14313 2.07030 2.10449 2.10361 2.07419 2.16881 1.99772 2.11283 2.23817 1.95337 2.09147 2.18468 2.09859 1.99963 2.11118 2.08380 2.08807 2.09199 2.07313 2.11790 2.08567 2.07439 2.12312 2.11592 2.05657 2.11041 2.08573 2.09508 2.10237 1.94724 1.90308 1.87596 1.92674 1.93692 1.87151 1.93862 1.92940 1.89795 1.94269 1.88401 1.86870 2.07633 2.07820 2.12858 2.10040 2.08526 2.09751 2.06360 2.10787 2.11165 2.12521 2.11532 2.04232 2.09460 2.16504 2.02349 2.08762 2.10442 2.09113 2.08751 2.10386 2.09176 2.15722 2.01903 2.10693 2.15739 2.01846 2.10733 -0.59977 2.63511 0.08752 -3.03379 -1.50065 0.61274 2.62396 1.56073 -2.60906 -0.59785 0.70394 -2.39153 -2.35728 0.83044 2.91964 -0.19612 -0.30622 2.86121 3.03101 -0.00971 0.18357 -2.85714 -0.02939 3.08775 2.76669 -0.39935 0.02419 -3.10666 3.04850 -0.08235 0.00256 -3.13656 -0.00277 3.13496 1.01846 -2.10077 -1.05291 2.11104 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0.00001 -0.00002 0.00059 0.00049 -0.00068 -0.00051 -0.00014 -0.00017 -0.00018 0.00001 -0.00002 -0.00003 0.00010 0.00016 -0.00005 0.00001 0.00038 0.00045 0.00053 0.00060 -0.00094 -0.00136 0.00020 -0.00023 0.00072 0.00066 -0.00062 -0.00068 -0.00023 -0.00011 0.00027 0.00038 0.00000 0.00001 -0.00004 0.00001 0.00003 -0.00003 0.00005 -0.00001 0.00007 0.00000 -0.00019 -0.00009 -0.00013 -0.00003 0.00008 0.00007 0.00002 0.00001 0.00026 0.00008 0.00020 0.00002 -0.00009 -0.00011 -0.00003 -0.00005 0.00011 0.00011 0.00001 0.00001 -0.00015 -0.00013 0.00000 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00003 0.00004 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00004 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 0.00015 0.00020 0.00017 0.00015 0.00019 0.00016 0.00015 0.00019 0.00016 -0.00158 -0.00146 -0.00158 -0.00146 -0.00159 -0.00148 -0.00027 -0.00039 -0.00031 -0.00043 -0.00029 -0.00042 0.00002 0.00002 0.00001 0.00001 0.00009 0.00013 -0.00002 0.00002 -0.00013 -0.00010 -0.00002 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0.00002 -0.00032 -0.00035 -0.00029 -0.00032 -0.00030 -0.00034 -0.00016 -0.00015 -0.00015 -0.00013 -0.00017 -0.00015 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00005 0.00003 0.00006 0.00005 0.00003 0.00001 -0.00004 -0.00001 -0.00001 0.00002 -0.00013 0.00009 -0.00012 0.00010 -0.00009 0.00003 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00007 0.00004 0.00010 0.00005 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00006 -0.00006 0.00005 0.00001 -0.00014 -0.00018 -0.00016 -0.00001 0.00004 0.00000 -0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00002 -0.00003 0.00003 -0.00001 -0.00001 -0.00004 0.00004 -0.00001 0.00007 -0.00007 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 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0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00016 0.00019 0.00019 0.00014 0.00016 0.00016 0.00016 0.00019 0.00019 -0.00190 -0.00181 -0.00187 -0.00178 -0.00189 -0.00181 -0.00043 -0.00054 -0.00046 -0.00057 -0.00046 -0.00057 0.00003 0.00002 0.00000 0.00000 0.00011 0.00013 0.00003 0.00005 -0.00007 -0.00005 0.00001 0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00008 0.00009 -0.00010 0.00007 3.44441 2.67467 2.68012 2.40686 2.41561 2.81574 2.70613 2.65362 2.65406 2.63189 1.93879 2.60051 1.93896 2.58257 2.58468 2.86249 2.08833 2.08499 2.67826 2.67337 2.69812 2.68335 2.66658 2.67343 2.67037 2.07565 2.64841 2.06165 2.66730 2.06701 2.65765 2.06632 2.67244 2.06778 2.94197 2.86920 2.08920 2.08809 2.87858 2.09028 2.09264 2.66291 2.06931 2.06535 2.67888 2.68146 2.67160 2.07146 2.66904 2.07176 2.07151 2.07138 2.26548 2.03587 2.12060 2.12384 2.04053 1.96603 2.23059 2.05926 1.98471 2.23401 2.03429 1.94988 1.86094 1.90474 1.93239 1.94488 1.86726 2.06957 2.14312 2.07029 2.10445 2.10366 2.07418 2.16889 1.99764 2.11284 2.23817 1.95337 2.09148 2.18466 2.09858 1.99966 2.11119 2.08380 2.08806 2.09201 2.07312 2.11787 2.08567 2.07437 2.12314 2.11591 2.05656 2.11042 2.08572 2.09510 2.10236 1.94728 1.90308 1.87594 1.92674 1.93690 1.87150 1.93862 1.92938 1.89797 1.94268 1.88402 1.86870 2.07634 2.07823 2.12855 2.10041 2.08527 2.09750 2.06362 2.10787 2.11163 2.12526 2.11529 2.04230 2.09457 2.16507 2.02349 2.08764 2.10441 2.09112 2.08752 2.10387 2.09174 2.15723 2.01904 2.10692 2.15740 2.01845 2.10733 -0.59904 2.63573 0.08667 -3.03445 -1.50080 0.61257 2.62376 1.56062 -2.60919 -0.59800 0.70413 -2.39128 -2.35713 0.83064 2.92027 -0.19537 -0.30554 2.86200 3.02960 -0.01141 0.18369 -2.85732 -0.02849 3.08854 2.76579 -0.40035 0.02405 -3.10670 3.04871 -0.08204 0.00250 -3.13664 -0.00267 3.13490 1.01839 -2.10089 -1.05296 2.11095 -3.12900 0.03491 0.09439 3.13694 -3.06858 -0.02602 3.13562 -0.02390 0.01635 3.14002 0.09979 -3.06371 -3.08721 0.03248 3.08827 -0.07314 -0.00794 3.11384 3.07103 -0.07175 0.01932 -3.12346 3.09270 -0.02309 -0.03035 3.13704 -0.00019 -3.13843 -3.12382 0.02113 3.13470 -0.01994 0.01344 -3.14120 -0.00259 3.13399 3.14023 -0.00638 0.00297 -3.12673 3.11796 -0.01173 -0.00685 3.13979 3.13137 -0.00517 -3.01351 1.10413 -0.94264 1.13694 -1.02860 -3.07537 -0.88633 -3.05188 1.18454 -1.68508 1.42749 0.43398 -2.73663 2.50653 -0.66409 0.80099 -2.35194 2.95896 -0.19397 -1.27826 1.85199 -3.13218 -0.00252 0.02247 -3.13105 3.11222 -0.03601 -0.00151 3.13345 -3.11254 0.04061 0.00136 -3.12868 -0.00044 3.13858 -3.13545 0.00357 0.00078 -3.13660 3.13089 -0.00648 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.009171 0.001705 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.010611e-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 R52 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 15 15 16 16 17 17 18 18 19 19 20 20 20 20 21 21 21 22 23 24 25 25 27 27 28 28 29 30 22 12 13 14 26 9 11 14 7 14 43 26 45 29 30 10 31 32 12 15 13 16 17 18 19 33 22 34 23 35 24 36 23 41 21 25 37 38 26 39 40 24 42 44 27 28 29 46 30 47 48 49 1.8228 1.4154 1.4183 1.2736 1.2783 1.49 1.432 1.4043 1.4045 1.3927 1.0259 1.3761 1.0261 1.3666 1.3677 1.5148 1.1051 1.1033 1.4173 1.4147 1.4278 1.42 1.4111 1.4147 1.4131 1.0984 1.4015 1.091 1.4115 1.0938 1.4064 1.0934 1.4142 1.0942 1.5568 1.5183 1.1056 1.105 1.5233 1.1061 1.1074 1.4091 1.095 1.0929 1.4176 1.419 1.4137 1.0962 1.4124 1.0963 1.0962 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 9 9 11 7 7 14 6 6 26 29 5 5 5 10 10 31 9 9 12 5 5 13 2 2 10 2 2 11 3 3 5 10 10 19 11 11 22 12 12 23 13 13 24 15 15 23 21 21 21 25 25 37 20 20 20 26 26 39 1 1 16 17 17 19 18 18 22 20 20 27 4 4 7 25 25 29 25 25 30 8 8 27 8 8 28 2 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 13 11 14 14 14 43 43 26 45 45 30 10 31 32 31 32 32 12 15 15 13 16 16 10 17 17 11 18 18 5 6 6 19 33 33 22 34 34 23 35 35 24 36 36 23 41 41 25 37 38 37 38 38 26 39 40 39 40 40 16 24 24 19 42 42 22 44 44 27 28 28 7 21 21 29 46 46 30 47 47 27 48 48 28 49 49 129.7995 116.6499 121.4983 121.6866 116.9215 112.6557 127.8127 117.9878 113.713 127.9997 116.5571 111.7211 106.6246 109.1317 110.7177 111.4322 106.9877 118.5764 122.7921 118.6195 120.5781 120.5281 118.8421 124.2638 114.4609 121.0564 128.2377 111.9201 119.8323 125.1729 120.2401 114.5706 120.9615 119.3932 119.6373 119.8622 118.7814 121.3465 119.5003 118.8537 121.646 121.2333 117.8325 120.9175 119.5033 120.0395 120.4569 111.5684 109.0384 107.4847 110.3943 110.9771 107.2295 111.0748 110.5467 108.7442 111.3078 107.946 107.0685 118.9649 119.0724 121.9586 120.3443 119.4765 120.1786 118.2358 120.772 120.9886 121.7653 121.1987 117.0161 120.0117 124.0479 115.9373 119.6119 120.5743 119.8127 119.6056 120.5421 119.849 123.5997 115.6822 120.718 123.6093 115.6491 120.7413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 12 12 11 11 11 14 14 14 9 9 14 14 9 9 11 11 14 14 43 43 7 7 43 43 6 6 45 45 30 30 29 29 5 5 31 31 32 32 9 9 15 15 9 9 12 12 5 5 16 16 5 5 13 13 2 2 10 10 2 2 11 11 10 10 33 33 11 11 34 34 12 12 35 35 13 13 36 36 15 15 41 41 25 25 25 37 37 37 38 38 38 21 21 37 37 38 38 20 20 39 39 40 40 1 1 16 16 20 20 28 28 20 20 27 27 25 25 46 46 25 25 47 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 12 12 13 13 9 9 9 9 9 9 11 11 11 11 14 14 14 14 7 7 7 7 14 14 14 14 26 26 26 26 29 29 30 30 10 10 10 10 10 10 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 26 26 26 26 26 26 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 10 17 11 18 10 31 32 10 31 32 13 16 13 16 3 6 3 6 26 45 26 45 3 5 3 5 4 21 4 21 27 48 28 49 12 15 12 15 12 15 2 17 2 17 19 33 19 33 2 18 2 18 22 34 22 34 23 35 23 35 24 36 24 36 23 41 23 41 1 24 1 24 19 42 19 42 22 44 22 44 17 42 17 42 26 39 40 26 39 40 26 39 40 27 28 27 28 27 28 4 7 4 7 4 7 18 44 18 44 29 46 29 46 30 47 30 47 8 48 8 48 8 49 8 -34.3641 150.9806 5.0148 -173.8235 -85.9808 35.1076 150.3416 89.4232 -149.4884 -34.2544 40.3326 -137.0244 -135.0621 47.5809 167.2828 -11.2367 -17.545 163.9354 173.6638 -0.5561 10.5176 -163.7023 -1.6842 176.9151 158.5197 -22.881 1.3858 -177.9985 174.666 -4.7182 0.1468 -179.7114 -0.1588 179.6198 58.3536 -120.3655 -60.3273 120.9536 -179.2769 2.004 5.4167 179.7367 -175.8099 -1.4899 179.6553 -1.3725 0.9367 179.9089 5.7013 -175.5411 -176.8977 1.8599 176.9487 -4.1853 -0.4536 178.4124 175.9509 -4.1168 1.1066 -178.9611 177.2096 -1.3137 -1.7385 179.7382 -0.0118 -179.8195 -178.9815 1.2108 179.6056 -1.1431 0.7694 -179.9793 -0.1489 179.564 179.9207 -0.3663 0.1703 -179.148 178.6481 -0.6702 -0.3911 179.8979 179.4157 -0.2952 -172.6708 63.2513 -54.0199 65.134 -58.9439 -176.215 -50.7926 -174.8706 67.8583 -96.4394 81.8932 24.9722 -156.6952 143.7219 -37.9456 45.9181 -134.7254 169.5623 -11.0812 -73.2125 106.144 -179.4622 -0.1455 1.2873 -179.396 178.3107 -2.0704 -0.0884 179.5306 -178.3314 2.3296 0.0773 -179.2617 -0.0252 179.8261 -179.6471 0.2043 0.049 -179.7189 179.3926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 403.7133999999997 AuxInfo=1/0/N:19,23,15,17,20,24,18,21,27,28,29,30,16,9,25,10,22,11,12,13,26,14,1,8,7,6,5,4,3,2/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,28.1,29.1/rA:49ClOO1O1NNNN2CC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s5;s9;s5;s2s10;s2s11;s3s5s6;s10;s11;s12;s13;s15;;s20;s1s16;s17s19;s18s22;s20;s4s7s21;s25;s25;s8s27;s8s28;s9;s9;s15;s16;s17;s18;s20;s20;s21;s21;s19;s23;s6;s24;s7;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.885868 0.000000 4.897026 5.029529 0.000000 8.243796 7.731063 4.589183 0.000000 5.166635 3.072674 2.348092 4.848518 0.000000 6.574151 5.323901 2.290589 2.758937 2.367570 0.000000 7.216362 6.620752 2.700387 2.318694 3.638248 1.374517 0.000000 13.226348 14.052555 9.507319 7.123393 11.049459 8.778194 7.437830 0.000000 6.450390 2.800740 3.629901 5.088543 1.471944 2.844360 4.193064 11.565356 0.000000 7.065101 2.398690 4.242399 6.281641 2.423773 3.839559 5.053037 12.335896 1.498199 0.000000 4.034419 2.508565 2.892799 6.060206 1.452552 3.695503 4.856501 12.133814 2.493854 3.066385 0.000000 6.736723 1.371015 4.850272 7.477641 3.042221 4.954877 6.183401 13.530281 2.482166 1.393953 3.013684 0.000000 4.517396 1.381442 4.189861 7.290952 2.531495 4.896643 6.126190 13.479694 2.940413 3.024570 1.413935 2.360044 0.000000 5.374519 4.419175 1.235464 3.978338 1.422566 1.390088 2.380117 9.710554 2.528929 3.386557 2.498273 4.201553 3.777623 0.000000 8.201366 3.666804 4.750034 6.470582 3.429857 4.136341 5.119080 12.023898 2.538151 1.397786 4.280212 2.409588 4.337142 3.974218 0.000000 2.706860 3.731273 2.860272 6.271286 2.468089 4.186119 5.109856 11.989892 3.760526 4.444819 1.411836 4.362029 2.407827 2.928747 5.583627 0.000000 7.642756 2.376785 5.827160 8.655236 4.315739 6.076067 7.204793 14.390939 3.777945 2.425469 4.215423 1.393963 3.416641 5.327473 2.795504 5.465001 0.000000 3.983622 2.310589 5.119176 8.445156 3.806165 6.132320 7.298655 14.524365 4.331667 4.368345 2.449590 3.470891 1.407749 4.926262 5.643894 2.766807 4.217832 0.000000 8.952839 4.148676 5.728524 7.794066 4.588605 5.417872 6.301459 12.970366 3.810551 2.419555 5.189811 2.779061 4.987670 5.137421 1.395943 6.473992 2.416730 6.128960 0.000000 9.975260 10.226586 6.180259 2.838779 7.217361 4.924952 3.770508 4.303697 7.629249 8.627096 8.375687 9.844771 9.698707 6.030527 8.558770 8.372034 10.890130 10.802253 9.731997 0.000000 8.914479 9.003443 4.788877 2.423485 5.990460 3.692107 2.401390 5.108036 6.491540 7.382913 7.149707 8.565052 8.469222 4.718529 7.296660 7.191036 9.557300 9.584991 8.426278 1.530015 0.000000 1.721836 4.165315 4.105345 7.588181 3.768291 5.583398 6.470449 13.154368 4.925717 5.443439 2.459268 5.044261 2.795847 4.312808 6.640867 1.398243 5.988757 2.395433 7.377218 9.632701 8.478904 0.000000 8.704065 3.649865 6.206993 8.789423 4.948817 6.265417 7.249730 14.123831 4.293247 2.796214 5.164400 2.407891 4.617526 5.717776 2.419482 6.424596 1.393974 5.527467 1.395575 10.833665 9.489227 7.094413 0.000000 2.695594 3.616675 5.089645 8.581236 4.293444 6.423493 7.449615 14.377662 5.158418 5.415034 2.842998 4.687909 2.435914 5.146409 6.668405 2.411504 5.462815 1.389636 7.229834 10.777648 9.593424 1.385584 6.707033 0.000000 11.034287 11.530789 7.231305 4.337835 8.510823 6.209996 4.941807 2.793660 8.972014 9.873657 9.642578 11.087379 10.981687 7.243969 9.698467 9.577132 12.059524 12.064334 10.783818 1.510038 2.540949 10.804122 11.914845 11.988154 0.000000 8.011698 7.672750 3.914093 1.228141 4.676968 2.373952 1.383572 6.584204 5.099543 6.120845 5.893131 7.307264 7.180499 3.541418 6.189179 6.058752 8.392229 8.336124 7.427973 2.555440 1.520039 7.395342 8.439650 8.434462 3.902788 0.000000 11.040222 12.213772 7.642424 5.206478 9.150868 6.965162 5.680086 2.417644 9.786851 10.722501 10.149482 11.858592 11.532907 7.833726 10.640196 9.896780 12.849009 12.510974 11.720616 2.512856 3.366907 11.025114 12.779179 12.284854 1.389693 4.731574 0.000000 12.169815 12.201354 8.070849 5.139344 9.265748 6.911881 5.652791 2.417660 9.577725 10.355551 10.486206 11.626828 11.773603 8.024997 10.002933 10.554930 12.509131 12.928572 11.003232 2.512777 3.366955 11.829804 12.217330 12.957225 1.389576 4.697319 2.405177 0.000000 12.193445 13.453392 8.791421 6.539474 10.404135 8.211241 6.886296 1.351995 11.042564 11.905949 11.397561 13.044530 12.777618 9.056029 11.739033 11.130457 13.975593 13.748798 12.751482 3.770182 4.573632 12.236079 13.832952 13.504496 2.376927 6.013931 1.385545 2.728733 0.000000 13.180464 13.442648 9.149843 6.488610 10.500835 8.168146 6.864823 1.351848 10.866029 11.591537 11.685134 12.843706 12.985636 9.214632 11.191020 11.693812 13.677885 14.113041 12.125524 3.770180 4.573681 12.934058 13.339228 14.091989 2.376876 5.988260 2.728657 1.385648 2.297501 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14.632524 4.311393 4.543591 2.459610 3.725409 1.414720 4.865591 5.922714 2.816886 4.632301 0.000000 9.675051 4.230348 6.383247 4.760271 4.777758 4.672896 5.648224 11.710286 3.866489 2.460719 5.584180 2.820794 5.314627 5.226916 1.413104 6.979986 2.451338 6.541910 0.000000 11.173534 9.572786 6.201686 2.987382 7.142827 4.817162 3.658026 4.390038 7.280577 7.556255 8.451156 8.684545 9.488643 6.000540 7.015280 8.936330 9.280736 10.795979 7.723332 0.000000 9.972951 8.458534 4.932531 2.476840 6.075250 3.756095 2.459242 5.148479 6.430204 6.669764 7.295157 7.657989 8.319156 4.837890 6.299166 7.759149 8.263716 9.581871 7.006302 1.556823 0.000000 1.822752 4.213438 4.188499 8.447107 3.753428 5.782501 6.703830 13.886218 4.826375 5.637321 2.441768 5.314043 2.806792 4.412399 7.005176 1.401476 6.467768 2.416349 7.923603 10.301967 9.085315 0.000000 9.480678 3.684341 6.741336 5.897453 5.075998 5.419126 6.456521 12.717721 4.351463 2.837418 5.547001 2.438238 4.954024 5.683482 2.442362 6.946128 1.411479 5.991545 1.414194 8.840353 7.964038 7.685682 0.000000 2.793610 3.672195 5.181897 9.061818 4.285336 6.481021 7.535173 14.864367 5.102772 5.623103 2.854699 4.984437 2.458184 5.188262 7.023347 2.457731 5.969255 1.406377 7.763275 11.180266 9.941298 1.409141 7.302145 0.000000 12.246867 10.938349 7.322961 4.406655 8.506845 6.183552 4.917165 2.872048 8.742467 8.995801 9.760937 10.067901 10.820454 7.287860 8.445703 10.157397 10.609345 12.092570 9.066195 1.518319 2.543006 11.491224 10.142525 12.415474 0.000000 9.091079 7.058843 4.044651 1.278279 4.736168 2.383327 1.376144 6.618869 4.952124 5.169788 6.034973 6.216979 6.995380 3.633865 4.822021 6.664845 6.879045 8.313415 5.633746 2.539596 1.523272 8.021331 6.617459 8.782510 3.883991 0.000000 12.468541 11.798593 7.772909 5.517694 9.175462 6.942344 5.626889 2.450465 9.522228 9.949518 10.372336 11.035149 11.536321 7.906265 9.523631 10.596549 11.686260 12.753269 10.254204 2.565371 3.462418 11.902725 11.319962 12.937980 1.417612 4.826613 0.000000 13.223692 11.548310 8.223505 4.984144 9.349782 7.003604 5.774410 2.450351 9.548036 9.601795 10.593047 10.595500 11.549820 8.151917 8.926444 11.079164 10.968219 12.830879 9.346212 2.559445 3.325365 12.392759 10.379904 13.234979 1.418957 4.633267 2.418782 0.000000 13.597505 13.074918 8.972546 6.794560 10.488379 8.255610 6.906721 1.366644 10.883343 11.268349 11.648415 12.312025 12.807662 9.186606 10.819646 11.830573 12.910186 14.000107 11.478500 3.853442 4.663833 13.104516 12.515398 14.153823 2.447221 6.108544 1.413746 2.760948 0.000000 14.266211 12.857162 9.349913 6.384603 10.634318 8.304146 7.021825 1.367744 10.903912 10.973280 11.836846 11.933757 12.818310 9.389781 10.317228 12.247384 12.288354 14.067119 10.705958 3.848608 4.565963 13.533356 11.704412 14.414503 2.447145 5.961776 2.760881 1.412403 2.325910 0.000000 6.166177 2.889876 4.394652 5.740218 2.093707 3.791266 5.164420 12.520620 1.105099 2.167992 2.556794 2.831778 2.814905 3.345236 3.299443 3.638729 4.168248 3.972407 4.504244 8.245665 7.450508 4.585795 4.844493 4.744105 9.717857 5.986966 10.440960 10.573362 11.817501 11.929000 0.000000 7.055561 4.034657 3.875221 4.084517 2.124878 2.494992 3.769340 10.867407 1.103331 2.175611 3.356081 3.449447 4.030558 2.672244 2.689297 4.368765 4.635320 5.359086 4.098405 6.539653 5.869689 5.608666 4.887075 6.045915 8.032563 4.398088 8.788657 8.900604 10.176409 10.268366 1.775122 0.000000 9.106028 4.669015 5.388756 3.361171 3.878931 3.333282 4.312967 10.534461 2.792282 2.175569 5.068396 3.431566 5.306814 4.149091 1.098390 6.327115 3.921546 6.686469 2.176791 6.268344 5.744483 7.500644 3.437001 7.681495 7.730805 4.278151 8.794872 8.268442 10.113986 9.676336 3.557763 2.450176 0.000000 2.927831 4.712155 2.395310 6.815380 2.688187 4.162754 4.892400 11.913577 3.989907 5.115920 2.167555 5.322344 3.436182 2.819847 6.295781 1.090973 6.619228 3.907798 7.427343 8.352109 7.216430 2.178333 7.561853 3.449049 9.517442 6.244503 9.842725 10.515419 11.060221 11.639417 4.063814 4.425448 6.511506 0.000000 8.337341 2.547758 6.746710 7.362000 5.039952 6.141159 7.289824 14.067725 4.683833 3.441966 4.913568 2.162702 3.872390 5.895506 3.916743 6.183108 1.093815 4.494779 3.452317 10.233536 9.145605 6.553791 2.192892 5.854424 11.525945 7.803827 12.593736 11.850509 13.790637 13.140914 4.896560 5.580839 5.015039 7.027577 0.000000 4.973347 2.479478 6.152691 9.092166 4.634780 6.809182 8.027500 15.461747 4.959116 4.927311 3.436609 3.878843 2.154424 5.773258 6.235751 3.909955 4.510438 1.093447 6.659402 11.600418 10.387898 3.419392 5.914880 2.180315 12.909950 9.086485 13.636483 13.584094 14.881815 14.834643 4.571130 6.041742 7.100238 5.000755 4.147724 0.000000 10.895767 9.601824 6.096810 3.275384 6.994140 4.777137 3.705202 4.895435 7.101157 7.572086 8.312037 8.781342 9.428288 5.895276 7.122550 8.717903 9.510508 10.722999 7.988113 1.105559 2.183770 10.096805 9.148814 11.041341 2.167362 2.817891 2.698873 3.437958 4.095240 4.595998 7.981090 6.266162 6.301266 8.064946 10.491709 11.572968 0.000000 11.651483 9.467070 6.643958 2.622551 7.252942 4.938656 3.986707 4.902331 7.185617 7.297021 8.616627 8.454275 9.541526 6.244172 6.570915 9.258199 8.939980 10.898335 7.165750 1.104969 2.162950 10.636479 8.352808 11.411425 2.174273 2.678434 3.405681 2.753069 4.576049 4.131087 8.158127 6.418808 5.770680 8.775765 9.924600 11.633181 1.779578 0.000000 9.491056 8.677960 4.597607 3.362283 6.121491 3.947118 2.544949 5.129988 6.694192 7.104769 7.232141 8.035387 8.361912 4.780559 6.933082 7.496341 8.747050 9.542669 7.731904 2.203634 1.106131 8.783008 8.604072 9.747646 2.831266 2.183672 3.321427 3.770977 4.474192 4.803822 7.668420 6.184646 6.439790 6.842188 9.578527 10.415255 2.522763 3.089159 0.000000 10.460333 8.683267 5.419531 2.871305 6.564149 4.290587 3.073995 4.986892 6.940655 6.971571 7.723600 7.834483 8.637992 5.344572 6.523443 8.248087 8.276584 9.883141 7.030270 2.181282 1.107383 9.525196 7.902079 10.299488 2.731039 2.141533 3.808341 3.028137 4.784208 4.213343 8.008218 6.492835 6.076645 7.786911 9.103531 10.628468 3.089804 2.532950 1.780136 0.000000 10.698173 5.324231 7.135471 4.737138 5.687618 5.232223 6.030327 11.459418 4.747733 3.449074 6.597216 3.914968 6.396461 5.988421 2.177677 7.974492 3.444410 7.634842 1.094221 7.592883 7.036034 8.967496 2.183124 8.846990 8.879608 5.763445 10.137093 9.042495 11.317865 10.386638 5.415196 4.790258 2.504123 8.353304 4.362723 7.746733 7.923020 6.905011 7.876168 6.993285 0.000000 10.387324 4.546266 7.704040 6.638062 6.133768 6.390261 7.338168 13.237993 5.446341 3.932437 6.544402 3.428630 5.861020 6.692162 3.437403 7.925247 2.170820 6.785256 2.180822 9.521878 8.666436 8.594230 1.095033 8.120606 10.758412 7.398266 11.991597 10.869894 13.134011 12.157994 5.916762 5.965866 4.344842 8.569369 2.524303 6.585112 9.912738 8.974278 9.353452 8.494578 2.519320 0.000000 7.734204 4.723880 3.258768 2.244737 2.677625 1.025937 2.033483 9.083833 2.574435 2.727098 4.049276 3.855808 4.807006 2.178088 2.655784 5.022954 4.693607 6.197456 3.758107 4.890941 3.975634 6.347643 4.647696 6.874127 6.318566 2.467968 7.231014 7.022090 8.550228 8.379977 3.657118 2.227871 2.364739 4.929509 5.661325 6.889882 4.929816 4.779390 4.420769 4.410739 4.248132 5.603555 0.000000 2.931926 4.525126 6.178572 10.145742 5.378111 7.563852 8.591789 15.858180 6.161369 6.632986 3.947624 5.895440 3.449929 6.259530 8.030619 3.447277 6.769979 2.178349 8.703971 12.239525 10.981344 2.183134 8.143553 1.092933 13.452543 9.850170 13.948606 14.267525 15.144302 15.426407 5.739695 7.110168 8.723432 4.352599 6.520296 2.527386 12.100568 12.488225 10.754473 11.320672 9.794463 8.897507 7.961559 0.000000 7.240740 6.515735 2.230102 3.266321 3.857374 2.045559 1.026054 7.518081 4.690814 5.274721 4.870823 6.087053 6.048803 2.466270 5.501778 5.119146 6.991550 7.188656 6.478023 4.040299 2.733748 6.415365 7.159994 7.364468 5.100228 2.164526 5.611102 6.005344 6.819409 7.134103 5.615308 4.408264 5.240744 4.528379 7.761577 8.096972 4.056933 4.587204 2.388797 3.312655 6.929428 8.040600 2.894889 8.379248 0.000000 11.894414 11.587431 7.387658 5.583767 8.821610 6.698908 5.425638 3.425914 9.200752 9.786098 9.992699 10.907229 11.226045 7.568865 9.471446 10.120516 11.675430 12.412312 10.331421 2.796408 3.613660 11.419115 11.405497 12.517816 2.189081 4.813996 1.096174 3.426036 2.177431 3.856079 10.052492 8.435150 8.721353 9.303197 12.592593 13.339257 2.505528 3.742745 3.282183 4.220505 10.298539 12.154453 7.081962 13.517657 5.338668 0.000000 13.283686 11.124833 8.220730 4.591601 9.145877 6.813262 5.698732 3.426359 9.248742 9.139228 10.402212 10.092140 11.251939 8.025306 8.358247 11.013105 10.345672 12.556652 8.642011 2.785598 3.374812 12.323507 9.661995 13.066311 2.190075 4.459106 3.425747 1.096325 3.856292 2.176739 10.298514 8.643482 7.737748 10.546818 11.219378 13.243759 3.799307 2.599741 4.065263 2.866864 8.260968 10.077511 6.692766 14.105752 6.063399 4.355488 0.000000 13.925434 13.811919 9.505710 7.691489 11.126457 8.967489 7.615911 2.089941 11.580848 12.065423 12.243188 13.115428 13.458195 9.811352 11.688669 12.317715 13.778926 14.609990 12.412128 4.748491 5.516971 13.562117 13.444380 14.674939 3.446905 6.937551 2.187138 3.856736 1.096194 3.302762 12.475071 10.864290 10.975357 11.484705 14.653726 15.529051 4.816328 5.535238 5.174785 5.719957 12.292563 14.097928 9.338979 15.642050 7.433199 2.518694 4.951572 0.000000 15.079332 13.441518 10.138509 7.034134 11.373489 9.048688 7.803610 2.090481 11.616615 11.568379 12.564546 12.473675 13.477725 10.151796 10.844185 13.029400 12.719311 14.726423 11.105782 4.742015 5.369115 14.299098 12.064102 15.124721 3.447146 6.705625 3.856584 2.186117 3.302249 1.096126 12.665104 11.019408 10.243980 12.470652 13.541668 15.449295 5.568610 4.867514 5.681304 4.849222 10.717644 12.429623 9.059004 16.130480 7.946668 4.951262 2.518383 4.172551 0.000000 0.2176238 0.0550321 0.0452297 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= 319 319 319 319 319 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 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= 24753 NPrTT= 126939 LenC2= 18102 LenP2D= 54612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 5.11D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 315 315 315 315 315 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1752.14701617293 -1751.92347611305 0.223540059882 -1752.52259636210 -0.599120249053 -1752.59242991222 -0.069833550118 -1752.67678818630 -0.084358274082 -1752.68257705463 -0.005788868330 -1752.68341294259 -0.000835887961 -1752.68350995675 -0.000097014160 -1752.68353115704 -0.000021200287 -1752.68350844506 0.000022711979 -1752.68351448135 -0.000006036287 -1752.68350920686 0.000005274483 -1752.68351724337 -0.000008036506 -1752.68351742691 -0.000000183541 -1752.68351743042 -0.000000003509 -1752.68351743075 -0.000000000330 -1752.68351743068 0.000000000066 -1752.68351743077 -0.000000000092 -1752.68351743 18 1.747000266969e+03 -9.634400887237e+03 3.370517978767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381948 IEndB= 381948 NGot= 402653184 MDV= 402407939 LenX= 402407939 LenY= 402287782 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. 1.10101348e+00 1.78927870e+00 -1.74364732e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 17 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012673472 -0.041721645 0.010305068 0.015777006 0.001444165 -0.016117850 -0.009412368 -0.021547622 0.033852109 0.015206766 -0.001485868 -0.052100650 0.001593552 -0.014420680 -0.000431667 0.019351175 0.006125787 -0.002265713 -0.009337876 0.001769309 -0.007732650 -0.010745880 0.000326557 0.005957413 0.002558906 0.002744846 -0.007500268 -0.010058516 0.001948736 -0.004677172 -0.018660182 0.004798647 -0.000625763 0.000648028 0.024665518 0.006852126 0.008737645 -0.021146514 0.003254757 0.017244314 0.013806021 -0.024607244 -0.004483565 0.002126392 -0.000752157 -0.008105556 -0.008217207 -0.002195347 0.011361123 -0.001919721 0.003469092 -0.001107643 -0.000622472 -0.001317525 -0.005852171 0.010997668 0.004877948 -0.001466195 -0.000710759 -0.009996384 -0.002033474 0.000473496 0.004981537 -0.003042054 0.034820584 -0.006992738 0.004808681 0.007033759 0.005153370 0.018395438 -0.006667731 0.000268853 0.031080471 -0.001513569 -0.015862643 -0.019964420 -0.000111259 0.048524718 0.002231223 -0.008253111 0.001245697 0.001423889 0.008528296 -0.000865441 -0.014569006 -0.011068886 0.010650835 -0.015437877 0.012151193 0.007458305 0.004618205 -0.002572255 -0.003318720 -0.006219155 -0.000030214 0.000351059 -0.006310415 0.000628957 -0.002885293 -0.003379463 0.003087516 0.001993867 0.004757553 -0.004281695 -0.000421574 0.001566133 0.005601282 -0.001080852 0.002770276 -0.004571443 -0.001322243 0.002833363 0.004239326 -0.002512146 -0.001530545 -0.004011245 0.006143565 -0.003067667 0.005000338 0.005279669 -0.002286843 0.005301119 0.002337324 0.003809196 0.003197951 0.003551620 -0.003017136 0.000092417 -0.006576288 0.002935103 -0.004495019 0.001423900 0.000295794 -0.001490542 0.005535367 0.003361235 -0.005864067 -0.001754456 0.002897760 0.005573334 -0.003413062 -0.003420377 -0.006876257 0.002868566 -0.004080974 0.007116565 0.000989081 0.052100650 0.011419738 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1752.72097236432 -1752.72103666093 -0.000064296612 -1752.72103668910 -0.000000028163 -1752.72103685559 -0.000000166494 -1752.72103696335 -0.000000107756 -1752.72103697144 -0.000000008094 -1752.72103697158 -0.000000000137 -1752.72103697148 0.000000000094 -1752.72103697151 -0.000000000027 -1752.72103697 9 1.745267900314e+03 -9.612242075614e+03 3.360423416197e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381948 IEndB= 381948 NGot= 402653184 MDV= 402407939 LenX= 402407939 LenY= 402287782 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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V V V V V V V V V V V V -100.704080 -18.826267 -18.753781 -18.753108 -14.084612 -14.079584 -14.064013 -14.000985 -10.050983 -10.020989 -9.994387 -9.991530 -9.977034 -9.971825 -9.971686 -9.941650 -9.940355 -9.940110 -9.939910 -9.931877 -9.930846 -9.929716 -9.928229 -9.927545 -9.927208 -9.925830 -9.923356 -9.921090 -9.920674 -9.920446 -9.183079 -7.008925 -6.995054 -6.994737 -1.007933 -1.003772 -0.969013 -0.917480 -0.896364 -0.866557 -0.821393 -0.802998 -0.794475 -0.767087 -0.762660 -0.730810 -0.713551 -0.710831 -0.698068 -0.696362 -0.673535 -0.652847 -0.632944 -0.612792 -0.602649 -0.579220 -0.576886 -0.573900 -0.565811 -0.545901 -0.541569 -0.518475 -0.502841 -0.495676 -0.474022 -0.470131 -0.463656 -0.454726 -0.446834 -0.446387 -0.440417 -0.437046 -0.426544 -0.422985 -0.416650 -0.409105 -0.404694 -0.400842 -0.396359 -0.388043 -0.385709 -0.383851 -0.377232 -0.370858 -0.361996 -0.358145 -0.355323 -0.350170 -0.344412 -0.340380 -0.339034 -0.337958 -0.334155 -0.329362 -0.313912 -0.307877 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0.415976 0.423676 0.426889 0.429823 0.437869 0.444666 0.448180 0.455504 0.458105 0.472938 0.479298 0.481977 0.486837 0.494181 0.499062 0.500600 0.508411 0.513154 0.523692 0.544992 0.548082 0.561635 0.572134 0.576848 0.587758 0.591846 0.599657 0.602163 0.611543 0.615575 0.621532 0.627975 0.628768 0.636326 0.638079 0.647518 0.657718 0.667951 0.669535 0.679268 0.685577 0.693097 0.712576 0.720352 0.732143 0.746010 0.757045 0.766547 0.777279 0.787884 0.808660 0.813983 0.822491 0.836980 0.838705 0.853346 0.862853 0.874544 0.882235 0.887798 0.894281 0.903395 0.911657 0.915393 0.928106 0.933173 0.942849 0.960335 0.968832 0.972697 0.979581 0.986988 0.999912 1.012545 1.018624 1.022383 1.039108 1.059941 1.081967 1.091044 1.099655 1.111427 1.115539 1.119889 1.148874 1.156388 1.164570 1.179650 1.192111 1.197230 1.216868 1.243129 1.254062 1.277575 1.293325 1.300531 1.330188 1.342003 1.386570 1.406143 1.441804 1.469312 1.477727 1.484387 1.547310 1.657602 1.686459 1.756630 5.875043 5.906915 5.910252 8.817354 22.251290 22.293041 22.313804 22.390063 22.431128 22.494118 22.500833 22.520366 22.543541 22.558501 22.564522 22.592847 22.613076 22.633680 22.650078 22.657043 22.658216 22.663500 22.671188 22.713969 22.759885 22.764017 31.417095 31.484347 31.505127 31.519239 41.531030 41.540442 41.545068 217.720679 137.016888 29.115468 29.117906 29.118039 22.044951 22.045091 22.045615 22.046804 15.958994 15.957442 15.956305 15.955742 15.955934 15.956091 15.956554 15.953782 15.955719 15.955700 15.955891 15.956184 15.954752 15.954788 15.956023 15.954053 15.953412 15.954225 15.955786 15.954145 15.956701 15.954147 21.398130 20.479004 20.497627 20.497642 2.173799 2.477294 2.426285 2.515847 2.104131 1.823466 1.717457 1.741662 2.101269 2.072611 1.730043 1.602921 1.732399 1.808590 1.699051 1.658024 1.904509 1.782671 1.662502 1.706621 1.514437 1.713763 1.551969 1.608346 1.556738 1.538890 1.558340 1.601667 1.643703 1.501354 1.419855 1.165184 1.491853 1.245500 1.447706 1.325776 1.492873 1.447498 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97463 1.01026 1.08840 0.92838 1.80332 1.78159 1.80261 0.22726 0.22896 0.22783 0.93070 0.65392 0.91610 0.97012 0.56298 0.98054 1.13222 0.85948 0.93513 0.90333 1.18845 0.97442 1.29666 0.38039 0.17437 0.46740 1.13251 0.85922 0.96891 0.86826 1.24622 1.06264 1.07526 0.43894 0.29164 0.37357 1.13252 0.85921 0.97028 0.86496 1.26740 1.05523 1.05456 0.45693 0.27412 0.37895 1.15910 0.83112 0.80926 0.73273 0.94588 1.06049 1.09478 0.08273 0.24193 0.29427 1.15910 0.83117 0.82346 0.73125 0.87334 1.02669 1.20781 0.09653 0.17412 0.44191 1.15917 0.83108 0.83422 0.71190 0.88556 1.04868 1.15942 0.10545 0.16819 0.40809 1.15982 0.83031 0.89555 0.74320 1.11447 0.90189 0.89160 0.28643 -0.00825 0.19027 1.17427 0.81411 0.72590 0.74223 0.97593 0.81818 0.86391 0.33755 0.08212 0.12488 1.17433 0.81396 0.75305 0.33897 0.87268 0.90149 0.83728 -0.02728 -0.07153 0.03814 1.17432 0.81404 0.75783 0.30830 0.82863 0.91087 0.85030 -0.07145 -0.13953 0.17534 1.17444 0.81384 0.77195 0.33687 0.83197 0.81204 0.88944 0.07447 0.00375 0.08865 1.17442 0.81390 0.76980 0.32441 0.95184 0.73303 0.85317 0.01734 0.00220 0.17160 1.17441 0.81443 0.78836 0.12869 0.85019 0.85237 0.81418 0.10794 0.05298 0.14122 1.17439 0.81405 0.75208 0.56558 0.87268 0.89826 0.84429 0.18765 0.04632 0.22980 1.17435 0.81398 0.75332 0.54689 0.93815 0.90067 0.78903 0.08710 0.04953 0.20673 1.17435 0.81407 0.75185 0.55269 0.89060 0.89212 0.84291 0.19230 0.03983 0.20765 1.17434 0.81408 0.75066 0.55856 0.91427 0.92175 0.79314 0.15603 0.03365 0.23571 1.17439 0.81416 0.75363 0.53706 0.86758 0.91525 0.82778 0.11760 0.13405 0.12105 1.17425 0.81419 0.72143 0.70101 0.84750 0.94532 0.88700 0.06057 0.24296 0.15314 1.17427 0.81416 0.72572 0.66454 0.84621 0.92804 0.90316 0.07956 0.21331 0.17595 1.17447 0.81397 0.74474 0.67824 0.94262 0.75154 0.84923 -0.00100 -0.05709 0.23575 1.17442 0.81416 0.75689 0.53609 0.85552 0.91370 0.83211 0.06112 0.11150 0.15655 1.17437 0.81411 0.75280 0.53103 0.91634 0.91529 0.78835 0.08322 0.03732 0.21852 1.17445 0.81399 0.76252 0.37629 0.88826 0.87473 0.80149 -0.12352 -0.11939 0.04470 1.17452 0.81413 0.78995 0.23299 0.89844 0.82160 0.76942 0.04926 0.02817 0.14630 1.17438 0.81404 0.75222 0.55153 0.89751 0.88683 0.83383 0.05020 0.15788 0.23574 1.17438 0.81403 0.75158 0.55429 0.90121 0.89584 0.82294 0.07953 0.19149 0.15809 1.17444 0.81418 0.76930 0.49232 0.90296 0.88063 0.79317 0.17439 0.14702 0.17936 1.17444 0.81418 0.76903 0.49399 0.88767 0.86209 0.82754 0.16463 0.13973 0.19761 0.50964 0.21159 0.51212 0.21664 0.51280 0.24075 0.50392 0.19340 0.51082 0.22638 0.51014 0.22482 0.51265 0.26664 0.50765 0.23591 0.51201 0.26073 0.50722 0.23973 0.51452 0.24551 0.51478 0.24736 0.47448 0.14958 0.51097 0.22778 0.47364 0.17171 0.51385 0.25117 0.51330 0.24815 0.51623 0.24404 0.51625 0.24428 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 O O O N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.055470 -0.311867 -0.317172 -0.314165 -0.252301 -0.365377 -0.311776 -0.005284 -0.659079 0.368907 0.391358 0.202582 0.188300 0.275229 -0.385090 -0.259753 -0.358376 -0.352183 -0.262561 -0.547372 -0.524901 -0.132466 -0.212073 -0.231365 0.506474 0.275229 -0.354164 -0.343394 -0.327771 -0.330919 0.278772 0.271239 0.246446 0.302681 0.262791 0.265037 0.220708 0.256438 0.227254 0.253043 0.239972 0.237859 0.375940 0.261250 0.354650 0.234983 0.238548 0.239724 0.239463 0.00000 1.11512494e+00 1.17318848e+00 -5.61500156e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8344 2.9819 -1.4272 4.3546 -206.4766 -186.6063 -179.4713 13.9797 8.0635 9.2205 -15.6252 4.2451 11.3801 13.9797 8.0635 9.2205 464.0347 235.8083 -27.8001 -80.1017 30.7441 -40.6511 -14.9578 49.7587 10.1347 -18.1599 -27557.5218 -6287.4911 -653.4398 1651.3845 1116.0676 1949.9386 193.5276 63.8525 89.0107 -4689.2945 -4015.2388 -1148.3319 277.7790 66.7495 532.3889 0 -1752.721037 3.297E-9 5.639E-6 -11.6169399,3.1561385,8.4608014,10.3935311,5.9949895,6.8552376 C01 [X(C22H19Cl1N4O3)] 1.1151249 1.1731885 -0.5615002 @ -0.000000818 0.000006450 -0.000007441 -0.000001132 -0.000004342 0.000006721 -0.000002059 -0.000010175 0.000008389 0.000007541 0.000011818 0.000000081 -0.000009233 -0.000000287 -0.000003920 -0.000000951 -0.000012198 -0.000029186 -0.000006450 0.000007470 0.000017175 -0.000002630 -0.000002598 -0.000006206 0.000003261 0.000000648 0.000010577 -0.000005598 0.000002698 0.000001997 0.000002094 -0.000005128 -0.000001229 -0.000000673 0.000001499 -0.000001017 -0.000000205 -0.000004795 -0.000005841 0.000015977 0.000018088 -0.000000164 0.000003232 -0.000000723 0.000002263 -0.000002235 0.000009266 -0.000006200 0.000001556 -0.000003681 0.000003307 0.000003482 0.000001217 -0.000001342 0.000000959 -0.000000249 0.000006644 -0.000002691 0.000000071 0.000001159 0.000006806 0.000005726 0.000004716 0.000000582 -0.000012973 -0.000005030 -0.000000815 -0.000000622 0.000004719 -0.000004222 0.000003904 -0.000004394 -0.000001866 -0.000001520 0.000000203 -0.000004998 -0.000019756 -0.000000339 0.000002857 0.000003939 -0.000003890 -0.000001954 0.000000468 0.000002390 -0.000002013 0.000002863 0.000000756 0.000008716 -0.000002597 0.000006960 -0.000001113 0.000003532 -0.000001003 0.000003912 0.000002731 -0.000004206 0.000001183 0.000002007 0.000004842 0.000001035 -0.000002503 -0.000004069 -0.000000201 -0.000002092 0.000003471 -0.000000287 -0.000002955 -0.000001404 0.000000474 0.000001236 -0.000000005 0.000000501 0.000000731 0.000000470 -0.000001009 -0.000000430 -0.000002971 -0.000002035 -0.000002228 -0.000000933 0.000000577 0.000000100 0.000006077 0.000000177 -0.000002304 0.000005832 -0.000005050 0.000010636 0.000005173 -0.000000123 -0.000002349 -0.000004341 -0.000002308 -0.000002266 -0.000007864 -0.000000239 0.000002985 -0.000001388 -0.000000866 -0.000000636 0.000002495 0.000000101 0.000000700 -0.000002073 -0.000001251 -0.000001374 0.000000039 403.7133999999997 AuxInfo=1/0/N:19,23,15,17,20,24,18,21,27,28,29,30,16,9,25,10,22,11,12,13,26,14,1,8,7,6,5,4,3,2/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,28.1,29.1/rA:49ClOO1O1NNNN2CC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s5;s9;s5;s2s10;s2s11;s3s5s6;s10;s11;s12;s13;s15;;s20;s1s16;s17s19;s18s22;s20;s4s7s21;s25;s25;s8s27;s8s28;s9;s9;s15;s16;s17;s18;s20;s20;s21;s21;s19;s23;s6;s24;s7;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000132749 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C22H19ClN4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 403.7133999999997 0 1 AuxInfo=1/0/N:19,23,15,17,20,24,18,21,27,28,29,30,16,9,25,10,22,11,12,13,26,14,1,8,7,6,5,4,3,2/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,28.1,29.1/rA:49ClOO1O1NNNN2CC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s5;s9;s5;s2s10;s2s11;s3s5s6;s10;s11;s12;s13;s15;;s20;s1s16;s17s19;s18s22;s20;s4s7s21;s25;s25;s8s27;s8s28;s9;s9;s15;s16;s17;s18;s20;s20;s21;s21;s19;s23;s6;s24;s7;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18197.inp" -scrdir="/scratch/" chk=000132749-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 000132749 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000215 0.000051 0.075446 0.024732 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.478910e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2753.8297616051 346 808 346 110 110 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 0 403.7133999999997 AuxInfo=1/0/N:19,23,15,17,20,24,18,21,27,28,29,30,16,9,25,10,22,11,12,13,26,14,1,8,7,6,5,4,3,2/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,28.1,29.1/rA:49ClOO1O1NNNN2CC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s5;s9;s5;s2s10;s2s11;s3s5s6;s10;s11;s12;s13;s15;;s20;s1s16;s17s19;s18s22;s20;s4s7s21;s25;s25;s8s27;s8s28;s9;s9;s15;s16;s17;s18;s20;s20;s21;s21;s19;s23;s6;s24;s7;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.034397 0.000000 5.081983 5.006642 0.000000 9.689254 6.864711 4.787482 0.000000 5.257685 3.038641 2.377964 4.872801 0.000000 7.020900 4.892024 2.312658 2.678065 2.353287 0.000000 7.722725 6.198140 2.674555 2.299453 3.635674 1.404450 0.000000 14.463738 13.585318 9.712575 7.193875 11.174722 8.884283 7.541658 0.000000 6.415893 2.945426 3.712700 4.710060 1.490022 2.773014 4.168125 11.533642 0.000000 7.363617 2.504118 4.536628 4.692815 2.487034 3.296680 4.628678 11.756963 1.514779 0.000000 4.115173 2.560587 2.915913 6.245984 1.432039 3.679511 4.848683 12.343802 2.486977 3.258516 0.000000 7.122052 1.415360 5.029156 5.831949 3.031106 4.285918 5.579653 12.747000 2.521311 1.417269 3.209554 0.000000 4.629488 1.418252 4.200490 7.033960 2.483865 4.678829 5.925871 13.421440 2.962936 3.192731 1.427786 2.566024 0.000000 5.637280 4.214917 1.273646 4.065166 1.404270 1.392684 2.383955 9.879280 2.525586 3.336533 2.476958 4.016074 3.661315 0.000000 8.701267 3.764321 5.320450 4.040560 3.607941 3.549576 4.669115 11.203073 2.572374 1.414690 4.589548 2.435313 4.582874 4.090364 0.000000 2.785813 3.807711 2.925234 7.091110 2.476471 4.418245 5.352993 12.616473 3.689835 4.647601 1.419977 4.611516 2.451725 3.051191 5.945861 0.000000 8.275368 2.376632 6.146410 6.365987 4.358017 5.262512 6.432099 13.211350 3.831780 2.462365 4.512939 1.411089 3.706506 5.173158 2.823220 5.879116 0.000000 4.096774 2.347535 5.166644 8.417779 3.771347 5.998465 7.182243 14.632523 4.311393 4.543591 2.459609 3.725408 1.414720 4.865591 5.922714 2.816886 4.632301 0.000000 9.675051 4.230348 6.383247 4.760270 4.777758 4.672896 5.648223 11.710286 3.866489 2.460719 5.584180 2.820794 5.314627 5.226916 1.413104 6.979986 2.451339 6.541910 0.000000 11.173534 9.572786 6.201685 2.987382 7.142826 4.817163 3.658026 4.390037 7.280577 7.556255 8.451157 8.684544 9.488643 6.000540 7.015280 8.936330 9.280736 10.795979 7.723332 0.000000 9.972950 8.458533 4.932531 2.476839 6.075249 3.756095 2.459242 5.148479 6.430204 6.669763 7.295157 7.657988 8.319156 4.837890 6.299165 7.759149 8.263716 9.581871 7.006301 1.556824 0.000000 1.822752 4.213437 4.188498 8.447106 3.753428 5.782501 6.703829 13.886217 4.826374 5.637321 2.441768 5.314042 2.806791 4.412398 7.005176 1.401476 6.467768 2.416349 7.923602 10.301967 9.085314 0.000000 9.480678 3.684341 6.741336 5.897453 5.075998 5.419127 6.456521 12.717721 4.351464 2.837418 5.547001 2.438238 4.954025 5.683483 2.442362 6.946128 1.411479 5.991545 1.414194 8.840354 7.964038 7.685682 0.000000 2.793610 3.672195 5.181898 9.061818 4.285337 6.481021 7.535173 14.864367 5.102772 5.623104 2.854699 4.984437 2.458184 5.188262 7.023348 2.457732 5.969256 1.406377 7.763276 11.180266 9.941298 1.409141 7.302146 0.000000 12.246867 10.938349 7.322961 4.406655 8.506845 6.183552 4.917165 2.872047 8.742467 8.995801 9.760937 10.067901 10.820454 7.287860 8.445703 10.157397 10.609345 12.092570 9.066195 1.518319 2.543006 11.491223 10.142525 12.415475 0.000000 9.091079 7.058842 4.044651 1.278278 4.736167 2.383327 1.376144 6.618869 4.952123 5.169788 6.034973 6.216978 6.995380 3.633865 4.822020 6.664845 6.879045 8.313415 5.633745 2.539596 1.523272 8.021331 6.617459 8.782510 3.883992 0.000000 12.468541 11.798593 7.772909 5.517694 9.175462 6.942344 5.626889 2.450465 9.522228 9.949518 10.372337 11.035149 11.536321 7.906266 9.523630 10.596549 11.686260 12.753269 10.254204 2.565371 3.462419 11.902724 11.319963 12.937980 1.417612 4.826613 0.000000 13.223691 11.548310 8.223504 4.984144 9.349781 7.003604 5.774410 2.450350 9.548037 9.601795 10.593047 10.595499 11.549819 8.151917 8.926444 11.079164 10.968219 12.830879 9.346211 2.559444 3.325365 12.392758 10.379904 13.234979 1.418957 4.633268 2.418782 0.000000 13.597505 13.074918 8.972546 6.794560 10.488379 8.255610 6.906722 1.366644 10.883344 11.268349 11.648416 12.312025 12.807662 9.186606 10.819645 11.830573 12.910186 14.000107 11.478500 3.853442 4.663833 13.104516 12.515398 14.153824 2.447220 6.108545 1.413746 2.760948 0.000000 14.266210 12.857161 9.349913 6.384603 10.634317 8.304146 7.021825 1.367743 10.903912 10.973279 11.836846 11.933756 12.818309 9.389781 10.317228 12.247383 12.288354 14.067118 10.705958 3.848608 4.565963 13.533356 11.704413 14.414504 2.447144 5.961776 2.760881 1.412403 2.325910 0.000000 6.166177 2.889876 4.394652 5.740218 2.093707 3.791266 5.164420 12.520620 1.105100 2.167992 2.556794 2.831779 2.814904 3.345237 3.299444 3.638729 4.168249 3.972406 4.504244 8.245666 7.450508 4.585795 4.844493 4.744105 9.717858 5.986966 10.440961 10.573363 11.817501 11.929000 0.000000 7.055561 4.034657 3.875221 4.084518 2.124878 2.494992 3.769340 10.867407 1.103331 2.175610 3.356081 3.449447 4.030557 2.672245 2.689296 4.368765 4.635320 5.359085 4.098404 6.539654 5.869689 5.608666 4.887075 6.045916 8.032563 4.398088 8.788658 8.900604 10.176410 10.268366 1.775122 0.000000 9.106027 4.669015 5.388755 3.361171 3.878931 3.333282 4.312967 10.534461 2.792282 2.175569 5.068396 3.431566 5.306814 4.149091 1.098390 6.327115 3.921547 6.686468 2.176790 6.268344 5.744482 7.500644 3.437001 7.681495 7.730805 4.278150 8.794872 8.268441 10.113986 9.676335 3.557763 2.450175 0.000000 2.927831 4.712156 2.395310 6.815379 2.688187 4.162753 4.892400 11.913576 3.989907 5.115920 2.167555 5.322344 3.436182 2.819846 6.295781 1.090973 6.619228 3.907799 7.427343 8.352108 7.216429 2.178333 7.561853 3.449049 9.517441 6.244502 9.842725 10.515418 11.060221 11.639417 4.063814 4.425448 6.511506 0.000000 8.337341 2.547758 6.746711 7.362000 5.039952 6.141159 7.289824 14.067725 4.683834 3.441967 4.913568 2.162703 3.872390 5.895507 3.916744 6.183108 1.093815 4.494779 3.452318 10.233536 9.145605 6.553791 2.192893 5.854425 11.525946 7.803827 12.593737 11.850510 13.790637 13.140914 4.896561 5.580839 5.015040 7.027578 0.000000 4.973347 2.479478 6.152691 9.092166 4.634780 6.809181 8.027500 15.461746 4.959116 4.927311 3.436608 3.878843 2.154424 5.773258 6.235751 3.909955 4.510438 1.093447 6.659402 11.600418 10.387897 3.419392 5.914880 2.180315 12.909950 9.086485 13.636483 13.584093 14.881814 14.834643 4.571130 6.041742 7.100237 5.000755 4.147724 0.000000 10.895767 9.601824 6.096810 3.275384 6.994139 4.777137 3.705202 4.895435 7.101157 7.572085 8.312037 8.781341 9.428287 5.895276 7.122549 8.717903 9.510508 10.722999 7.988112 1.105559 2.183770 10.096805 9.148813 11.041341 2.167363 2.817890 2.698873 3.437958 4.095241 4.595999 7.981089 6.266162 6.301265 8.064945 10.491709 11.572967 0.000000 11.651483 9.467070 6.643958 2.622551 7.252941 4.938657 3.986708 4.902331 7.185617 7.297021 8.616627 8.454275 9.541527 6.244173 6.570915 9.258199 8.939980 10.898335 7.165750 1.104969 2.162950 10.636479 8.352809 11.411426 2.174273 2.678434 3.405681 2.753070 4.576049 4.131088 8.158127 6.418808 5.770680 8.775765 9.924601 11.633181 1.779578 0.000000 9.491056 8.677960 4.597607 3.362283 6.121490 3.947118 2.544949 5.129987 6.694192 7.104769 7.232141 8.035387 8.361912 4.780559 6.933082 7.496341 8.747051 9.542669 7.731905 2.203634 1.106131 8.783007 8.604073 9.747647 2.831266 2.183673 3.321427 3.770977 4.474192 4.803822 7.668420 6.184646 6.439789 6.842187 9.578528 10.415255 2.522762 3.089159 0.000000 10.460332 8.683267 5.419531 2.871305 6.564149 4.290587 3.073995 4.986892 6.940655 6.971571 7.723600 7.834483 8.637992 5.344572 6.523442 8.248087 8.276584 9.883140 7.030270 2.181283 1.107384 9.525195 7.902079 10.299488 2.731039 2.141533 3.808342 3.028137 4.784209 4.213344 8.008218 6.492835 6.076645 7.786910 9.103531 10.628467 3.089804 2.532951 1.780136 0.000000 10.698173 5.324231 7.135471 4.737138 5.687617 5.232223 6.030326 11.459417 4.747733 3.449073 6.597215 3.914968 6.396461 5.988421 2.177677 7.974492 3.444410 7.634842 1.094221 7.592882 7.036033 8.967495 2.183124 8.846991 8.879608 5.763444 10.137092 9.042494 11.317865 10.386638 5.415196 4.790258 2.504123 8.353304 4.362723 7.746732 7.923019 6.905011 7.876168 6.993284 0.000000 10.387324 4.546266 7.704040 6.638062 6.133768 6.390261 7.338168 13.237993 5.446341 3.932437 6.544402 3.428630 5.861021 6.692162 3.437403 7.925247 2.170820 6.785256 2.180822 9.521878 8.666435 8.594230 1.095032 8.120606 10.758412 7.398265 11.991597 10.869894 13.134011 12.157994 5.916762 5.965866 4.344842 8.569369 2.524304 6.585111 9.912738 8.974278 9.353452 8.494577 2.519320 0.000000 7.734203 4.723880 3.258767 2.244737 2.677624 1.025937 2.033483 9.083833 2.574435 2.727098 4.049275 3.855808 4.807006 2.178088 2.655784 5.022953 4.693607 6.197456 3.758107 4.890942 3.975633 6.347642 4.647697 6.874127 6.318566 2.467967 7.231014 7.022090 8.550228 8.379977 3.657118 2.227871 2.364739 4.929509 5.661326 6.889881 4.929815 4.779391 4.420769 4.410739 4.248132 5.603555 0.000000 2.931926 4.525126 6.178572 10.145742 5.378112 7.563852 8.591789 15.858180 6.161369 6.632987 3.947624 5.895440 3.449930 6.259530 8.030620 3.447277 6.769979 2.178349 8.703971 12.239525 10.981344 2.183134 8.143553 1.092933 13.452543 9.850170 13.948607 14.267525 15.144302 15.426407 5.739695 7.110168 8.723432 4.352600 6.520296 2.527386 12.100567 12.488225 10.754473 11.320672 9.794463 8.897507 7.961559 0.000000 7.240739 6.515735 2.230101 3.266321 3.857373 2.045559 1.026054 7.518081 4.690814 5.274721 4.870823 6.087052 6.048802 2.466270 5.501778 5.119146 6.991550 7.188656 6.478023 4.040299 2.733748 6.415365 7.159995 7.364468 5.100228 2.164526 5.611102 6.005344 6.819409 7.134103 5.615308 4.408264 5.240743 4.528379 7.761577 8.096971 4.056933 4.587205 2.388797 3.312655 6.929428 8.040600 2.894889 8.379248 0.000000 11.894414 11.587430 7.387657 5.583766 8.821610 6.698907 5.425638 3.425913 9.200752 9.786098 9.992699 10.907229 11.226045 7.568865 9.471446 10.120515 11.675430 12.412312 10.331421 2.796408 3.613661 11.419114 11.405497 12.517816 2.189081 4.813997 1.096174 3.426036 2.177431 3.856079 10.052492 8.435150 8.721353 9.303196 12.592594 13.339257 2.505529 3.742745 3.282182 4.220505 10.298538 12.154453 7.081962 13.517657 5.338669 0.000000 13.283686 11.124832 8.220730 4.591600 9.145877 6.813263 5.698732 3.426359 9.248742 9.139227 10.402212 10.092139 11.251938 8.025306 8.358246 11.013105 10.345672 12.556652 8.642010 2.785597 3.374812 12.323507 9.661995 13.066312 2.190075 4.459106 3.425747 1.096326 3.856293 2.176740 10.298514 8.643482 7.737747 10.546817 11.219379 13.243759 3.799307 2.599741 4.065264 2.866865 8.260967 10.077510 6.692766 14.105753 6.063399 4.355489 0.000000 13.925434 13.811919 9.505710 7.691489 11.126457 8.967490 7.615912 2.089941 11.580848 12.065423 12.243189 13.115428 13.458195 9.811352 11.688669 12.317715 13.778927 14.609991 12.412128 4.748492 5.516972 13.562117 13.444381 14.674940 3.446905 6.937552 2.187139 3.856737 1.096195 3.302763 12.475072 10.864291 10.975357 11.484705 14.653727 15.529051 4.816329 5.535239 5.174786 5.719958 12.292563 14.097929 9.338980 15.642051 7.433199 2.518694 4.951573 0.000000 15.079331 13.441518 10.138508 7.034133 11.373488 9.048687 7.803609 2.090481 11.616615 11.568379 12.564545 12.473674 13.477724 10.151796 10.844184 13.029400 12.719310 14.726423 11.105782 4.742015 5.369115 14.299097 12.064102 15.124721 3.447145 6.705625 3.856584 2.186117 3.302248 1.096126 12.665104 11.019408 10.243980 12.470651 13.541668 15.449294 5.568610 4.867514 5.681304 4.849222 10.717643 12.429623 9.059003 16.130480 7.946668 4.951262 2.518384 4.172551 0.000000 C22H19ClN4O3 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 0 403.7133999999997 AuxInfo=1/0/N:19,23,15,17,20,24,18,21,27,28,29,30,16,9,25,10,22,11,12,13,26,14,1,8,7,6,5,4,3,2/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,28.1,29.1/rA:49ClOO1O1NNNN2CC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s5;s9;s5;s2s10;s2s11;s3s5s6;s10;s11;s12;s13;s15;;s20;s1s16;s17s19;s18s22;s20;s4s7s21;s25;s25;s8s27;s8s28;s9;s9;s15;s16;s17;s18;s20;s20;s21;s21;s19;s23;s6;s24;s7;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2176238 0.0550321 0.0452297 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= 24753 NPrTT= 126939 LenC2= 18102 LenP2D= 54612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 5.11D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 315 315 315 315 315 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1752.21987312580 -1751.90798872874 0.311884397061 -1752.57156157018 -0.663572841443 -1752.64973709282 -0.078175522634 -1752.71200907597 -0.062271983152 -1752.71979165953 -0.007782583564 -1752.72073372314 -0.000942063613 -1752.72080893641 -0.000075213264 -1752.72082487082 -0.000015934415 -1752.72104962639 -0.000224755566 -1752.72105670274 -0.000007076350 -1752.72105014099 0.000006561753 -1752.72106042766 -0.000010286674 -1752.72106072802 -0.000000300362 -1752.72106073234 -0.000000004317 -1752.72106073265 -0.000000000312 -1752.72106073273 -0.000000000078 -1752.72106073279 -0.000000000055 -1752.72106073 18 1.745267775317e+03 -9.612241992311e+03 3.360423394655e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 382516 IEndB= 382516 NGot= 939524096 MDV= 939278283 LenX= 939278283 LenY= 939158126 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= 939523256 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= 600000000 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= 2.60D-14 1.00D-09 XBig12= 6.90D+02 8.30D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.60D-14 1.00D-09 XBig12= 2.45D+02 2.60D+00. 147 vectors produced by pass 2 Test12= 2.60D-14 1.00D-09 XBig12= 1.09D+00 1.30D-01. 147 vectors produced by pass 3 Test12= 2.60D-14 1.00D-09 XBig12= 1.18D-03 5.49D-03. 122 vectors produced by pass 4 Test12= 2.60D-14 1.00D-09 XBig12= 2.19D-07 3.92D-05. 22 vectors produced by pass 5 Test12= 2.60D-14 1.00D-09 XBig12= 2.19D-11 4.52D-07. 3 vectors produced by pass 6 Test12= 2.60D-14 1.00D-09 XBig12= 6.35D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 735 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 386.176 33.558 342.686 11.669 -19.705 165.898 614.618 61.992 672.143 36.319 -43.523 312.801 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8560.500S 2017-07-13T08:01:09.000+02:00 -100.70409 -18.82628 -18.75378 -18.75310 -14.08462 -14.07958 -14.06401 -14.00098 -10.05097 -10.02099 -9.99439 -9.99154 -9.97704 -9.97183 -9.97169 -9.94166 -9.94035 -9.94011 -9.93991 -9.93188 -9.93085 -9.92971 -9.92823 -9.92754 -9.92721 -9.92583 -9.92335 -9.92109 -9.92067 -9.92044 -9.18309 -7.00893 -6.99506 -6.99475 -1.00793 -1.00377 -0.96901 -0.91748 -0.89636 -0.86655 -0.82140 -0.80300 -0.79448 -0.76709 -0.76266 -0.73081 -0.71355 -0.71083 -0.69807 -0.69636 -0.67354 -0.65285 -0.63294 -0.61279 -0.60265 -0.57922 -0.57689 -0.57390 -0.56581 -0.54590 -0.54157 -0.51847 -0.50284 -0.49568 -0.47402 -0.47013 -0.46366 -0.45472 -0.44683 -0.44639 -0.44041 -0.43704 -0.42654 -0.42298 -0.41665 -0.40911 -0.40469 -0.40084 -0.39636 -0.38805 -0.38571 -0.38385 -0.37723 -0.37086 -0.36200 -0.35814 -0.35532 -0.35017 -0.34441 -0.34038 -0.33903 -0.33796 -0.33415 -0.32936 -0.31391 -0.30788 -0.29326 -0.28383 -0.27063 -0.26613 -0.25636 -0.24999 -0.24787 -0.24502 -0.24020 -0.22887 -0.22221 -0.20790 -0.20446 -0.19651 -0.06716 -0.06463 -0.06225 -0.05894 -0.05538 -0.04605 -0.03995 -0.01757 -0.01166 0.02640 0.04156 0.05811 0.06172 0.07005 0.07453 0.08181 0.08316 0.08690 0.09096 0.09885 0.10613 0.10969 0.11710 0.12132 0.12507 0.12930 0.13113 0.13363 0.13913 0.14025 0.14382 0.14503 0.14860 0.15081 0.15365 0.15643 0.15890 0.16564 0.17123 0.18230 0.19428 0.20019 0.20606 0.20628 0.20961 0.21529 0.21922 0.22956 0.23140 0.23784 0.24446 0.25122 0.25954 0.26227 0.26969 0.27420 0.27602 0.27822 0.28049 0.28507 0.28801 0.29150 0.29937 0.30630 0.30937 0.31323 0.31483 0.31665 0.32418 0.32475 0.32753 0.33488 0.33983 0.34165 0.34470 0.34672 0.34939 0.35589 0.35728 0.35842 0.36375 0.36638 0.36836 0.37448 0.37767 0.38006 0.38684 0.39097 0.39518 0.39692 0.39892 0.40111 0.40565 0.40954 0.41598 0.42369 0.42689 0.42982 0.43787 0.44467 0.44816 0.45548 0.45810 0.47296 0.47929 0.48196 0.48685 0.49417 0.49905 0.50057 0.50841 0.51317 0.52370 0.54500 0.54810 0.56161 0.57215 0.57686 0.58777 0.59184 0.59967 0.60216 0.61154 0.61558 0.62155 0.62797 0.62877 0.63634 0.63805 0.64747 0.65769 0.66792 0.66954 0.67929 0.68557 0.69311 0.71258 0.72037 0.73214 0.74597 0.75702 0.76658 0.77727 0.78786 0.80864 0.81401 0.82250 0.83698 0.83871 0.85335 0.86285 0.87452 0.88223 0.88779 0.89426 0.90342 0.91165 0.91538 0.92811 0.93318 0.94286 0.96034 0.96881 0.97267 0.97956 0.98698 0.99990 1.01254 1.01861 1.02239 1.03912 1.05993 1.08195 1.09102 1.09965 1.11142 1.11554 1.11986 1.14887 1.15638 1.16455 1.17961 1.19209 1.19723 1.21687 1.24313 1.25407 1.27755 1.29336 1.30051 1.33020 1.34200 1.38658 1.40612 1.44182 1.46934 1.47775 1.48440 1.54729 1.65762 1.68645 1.75659 5.87503 5.90695 5.91025 8.81734 22.25129 22.29304 22.31381 22.39007 22.43113 22.49412 22.50084 22.52036 22.54354 22.55850 22.56452 22.59285 22.61308 22.63368 22.65008 22.65704 22.65822 22.66350 22.67119 22.71397 22.75989 22.76401 31.41710 31.48435 31.50513 31.51924 41.53103 41.54044 41.54507 217.72067 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 O O O N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.055492 -0.311755 -0.317213 -0.314173 -0.252390 -0.365472 -0.311733 -0.005250 -0.659067 0.368817 0.391509 0.202497 0.187995 0.275661 -0.384906 -0.259788 -0.358348 -0.352171 -0.262674 -0.547250 -0.524983 -0.132436 -0.212081 -0.231385 0.506494 0.275203 -0.354127 -0.343433 -0.327789 -0.330972 0.278771 0.271242 0.246417 0.302647 0.262757 0.265032 0.220692 0.256389 0.227278 0.253059 0.240020 0.237854 0.375931 0.261265 0.354641 0.234985 0.238550 0.239714 0.239470 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 27 28 29 30 Cl O O O N N N N C C C C C C C C C C C C C C C C C C C C C C -0.055492 -0.311755 -0.317213 -0.314173 -0.252390 0.010459 0.042908 -0.005250 -0.109054 0.368817 0.391509 0.202497 0.187995 0.275661 -0.138490 0.042859 -0.095591 -0.087139 -0.022654 -0.070169 -0.044646 -0.132436 0.025773 0.029880 0.506494 0.275203 -0.119143 -0.104883 -0.088075 -0.091503 0.00000 -8.78979983e-01 1.37851428e+00 5.12335974e-01 3.86175538e+02 3.35575275e+01 3.42685624e+02 1.16687314e+01 -1.97045856e+01 1.65897563e+02 -4.9941 -0.0014 -0.0012 -0.0009 1.0609 3.8046 10.7170 14.3361 21.1046 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 9.3645 14.2873 21.0794 28.9870 29.2564 41.0334 47.6176 69.6563 85.1487 88.8314 91.4276 104.2918 131.4025 151.4506 167.3525 188.5595 235.8012 241.2543 254.3888 283.1892 294.0640 298.7040 315.7461 321.0461 338.7787 342.7012 362.5009 368.6075 415.0920 429.7905 440.8014 452.7500 472.2276 503.6401 515.6632 524.7615 546.9663 553.4396 568.2645 575.9882 603.7465 620.0184 632.8262 637.1097 663.4056 671.5146 689.9061 697.8181 708.0286 716.5233 746.2397 753.1219 769.5237 781.1848 788.6120 808.5509 811.8339 822.5315 850.5456 866.6527 871.8938 882.9823 887.6047 919.3685 943.6698 949.5669 960.8077 964.2950 976.4518 980.8244 987.1438 988.6804 1003.0270 1021.9675 1035.9372 1061.9142 1075.2417 1081.6028 1088.6274 1107.4663 1112.9911 1133.1238 1160.4849 1168.6653 1172.4617 1192.4157 1202.6225 1216.7265 1223.5791 1228.2390 1243.4642 1254.6655 1262.7427 1271.1736 1282.2120 1290.9589 1311.9875 1333.0301 1339.5901 1343.8303 1350.1531 1376.7838 1387.3848 1404.5741 1404.6924 1421.7274 1442.3426 1449.0190 1467.1851 1472.9670 1476.2111 1486.0710 1487.2142 1528.7668 1557.7423 1561.1103 1572.0942 1588.6114 1590.9947 1598.3795 1607.9887 1616.7932 2990.5053 3007.6794 3010.4980 3045.5033 3072.3519 3074.9493 3112.3809 3123.5984 3124.1255 3144.3014 3144.3387 3151.1604 3164.0027 3164.5101 3177.3755 3183.9558 3199.7906 3478.3521 3501.1709 4.8559 4.8128 7.5793 7.2298 5.7751 3.7657 6.5789 6.1316 6.9602 4.9674 6.0033 7.8962 8.0279 5.1737 6.4167 6.0751 6.1663 7.9112 7.8916 4.9864 7.3626 5.3460 5.1333 7.0412 2.9701 5.0969 3.2811 2.4853 4.2130 4.2219 3.4130 3.5352 3.4667 2.8138 3.4964 1.8013 4.3340 5.2738 1.7793 3.5962 4.9711 2.7164 6.5636 4.8917 6.9153 5.4567 6.3558 3.9711 5.2259 4.1698 4.5311 3.5937 1.3018 1.7386 2.7235 1.8115 1.4004 3.6255 2.8300 1.5003 1.7193 3.5819 1.2485 3.0473 1.3304 1.4807 6.1114 1.4588 1.4927 2.6642 1.3300 2.0451 2.6513 4.3442 2.1687 2.1770 2.6705 1.7072 2.7065 2.2918 2.1437 1.3999 1.8559 1.6677 1.1863 1.9684 1.4356 1.4253 2.3916 1.9918 3.2151 1.6986 1.5007 1.3609 1.5242 1.6063 4.1285 1.4813 1.3460 1.5669 1.7944 6.4149 6.6130 2.4154 2.9852 3.0056 2.4287 1.1424 2.0163 2.6681 2.5256 1.1057 1.2394 2.3324 6.8634 7.7322 8.2892 5.7462 6.7098 7.1303 7.5180 7.1851 1.0595 1.0598 1.0621 1.1009 1.1029 1.1042 1.0902 1.0863 1.0888 1.0878 1.0961 1.0995 1.0890 1.0932 1.0998 1.0976 1.0932 1.0792 1.0799 0.0003 0.0006 0.0020 0.0036 0.0029 0.0037 0.0088 0.0175 0.0297 0.0231 0.0296 0.0506 0.0817 0.0699 0.1059 0.1273 0.2020 0.2713 0.3009 0.2356 0.3751 0.2810 0.3015 0.4276 0.2008 0.3527 0.2540 0.1990 0.4277 0.4595 0.3907 0.4270 0.4555 0.4205 0.5478 0.2923 0.7639 0.9517 0.3385 0.7029 1.0676 0.6152 1.5487 1.1699 1.7932 1.4498 1.7824 1.1393 1.5435 1.2613 1.4867 1.2009 0.4542 0.6251 0.9979 0.6978 0.5438 1.4452 1.2062 0.6639 0.7701 1.6454 0.5795 1.5176 0.6980 0.7866 3.3240 0.7992 0.8385 1.5101 0.7636 1.1778 1.5715 2.6732 1.3713 1.4464 1.8191 1.1767 1.8898 1.6561 1.5646 1.0590 1.4726 1.3420 0.9608 1.6490 1.2233 1.2432 2.1096 1.7703 2.9289 1.5754 1.4098 1.2956 1.4764 1.5773 4.1870 1.5508 1.4231 1.6672 1.9273 7.1643 7.4997 2.8075 3.4704 3.5794 2.9768 1.4132 2.5573 3.4106 3.2428 1.4387 1.6151 3.2117 9.8125 11.1025 12.0703 8.5441 10.0068 10.7330 11.4529 11.0661 5.5825 5.6488 5.6712 6.0159 6.1339 6.1512 6.2219 6.2446 6.2610 6.3363 6.3849 6.4326 6.4234 6.4498 6.5416 6.5559 6.5945 7.6927 7.7994 0.0696 0.1648 0.4529 0.4718 0.5282 0.2729 0.9592 0.8749 6.9346 3.6279 3.2777 3.1145 1.7399 10.9565 19.1754 1.8147 6.4154 15.6256 4.4438 7.2656 0.2520 1.9111 0.2651 1.5924 0.8896 2.9825 2.4421 0.0050 25.0002 30.5487 22.8625 11.6896 3.5222 3.7689 12.3821 97.6655 16.9466 1.5556 40.2906 24.9185 3.9101 9.1280 3.1639 14.6795 0.5371 3.5676 39.7918 10.2963 7.3806 3.1182 8.4735 5.1361 90.6335 4.6162 12.3278 30.7948 47.7485 37.4987 6.3817 24.7889 4.7951 9.9912 0.0178 52.1157 0.6625 5.7758 2.1601 1.2218 0.0071 2.2223 0.0895 10.7406 10.5741 1.0252 3.5041 4.3997 8.9834 2.0504 56.1731 41.8311 11.5838 30.0760 0.9727 7.4422 1.2135 119.4689 62.2666 1.1160 7.2232 4.1637 274.6809 22.0803 3.2025 32.2500 7.6413 24.5375 7.2328 19.7644 2.4159 11.7627 7.6293 26.8046 0.1951 4.1903 62.3099 1023.5736 146.3759 31.4373 12.5429 68.6136 486.7260 18.9738 28.1814 71.9333 53.3917 276.0821 21.3011 53.6604 23.4818 61.0975 23.3644 36.8063 5.7290 20.6053 17.8347 3.7150 6.8425 18.6921 7.5009 2.9367 15.5127 5.9125 55.7864 0.6315 4.1163 8.4942 11.2687 1.6228 4.0684 38.1102 139.3800 17 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.07 -0.02 0.04 -0.04 -0.01 0.04 0.02 0.06 -0.10 0.02 0.05 -0.04 0.02 0.02 -0.04 0.02 0.06 -0.09 0.01 0.07 -0.13 0.01 -0.05 0.08 0.03 0.02 -0.03 -0.02 0.02 -0.01 0.02 0.00 0.00 -0.05 0.01 0.02 -0.01 -0.01 0.04 0.02 0.05 -0.08 -0.04 0.04 -0.03 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