Gaussian 09 GINC-KIMIK2068 CBGUSER 000182341 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 332.22169999999977 0 1 AuxInfo=1/0/N:24,11,22,18,17,20,23,14,19,16,26,15,25,21,13,12,10,7,6,9,8,3,2,1,5,4/CRV:1.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,22.1/rA:48OOO1OOCCCCCCC3C3CC3C3C3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6s7;s7;s6s9;s6;s2s8;s3s9;s9;s10;s12s13;s14;s1;s15;s15;s4s19;s2;s20;s17;s5s21s23;s4s5;s7;s10;s11;s11;s11;s14;s14;s16;s17;s18;s18;s18;s19;s20;s22;s22;s22;s23;s24;s24;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2928.inp" -scrdir="/scratch/" chk=000182341.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182341 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 5 5 6 6 6 6 7 7 7 8 9 9 9 10 10 11 11 11 12 13 14 14 14 15 15 16 17 17 18 18 18 19 19 20 20 21 22 22 22 23 23 24 24 26 26 8 18 12 22 13 21 26 25 26 7 8 10 11 8 9 27 12 10 13 14 15 28 29 30 31 16 16 17 32 33 19 20 34 24 35 36 37 38 21 39 23 40 25 41 42 43 25 44 45 46 47 48 1.4117 1.4517 1.3668 1.4548 1.2129 1.3896 1.4672 1.391 1.4638 1.5386 1.5502 1.5493 1.4824 1.5372 1.5461 1.0735 1.497 1.5922 1.5435 1.526 1.4962 1.1155 1.0991 1.099 1.1036 1.3512 1.4673 1.505 1.108 1.1156 1.4204 1.3977 1.0915 1.331 1.0896 1.0952 1.0932 1.0958 1.3752 1.0855 1.4131 1.0926 1.4257 1.0941 1.0962 1.0965 1.3766 1.0867 1.0789 1.0869 1.0977 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 8 12 21 25 7 7 8 8 10 6 6 8 8 9 1 1 1 6 7 7 7 7 10 10 13 6 6 6 9 9 15 6 6 6 29 29 30 2 2 8 3 3 9 9 9 9 17 17 32 10 10 19 12 12 13 14 14 24 1 1 1 36 36 37 15 15 21 15 15 23 4 4 19 2 2 2 41 41 42 20 20 25 17 17 45 5 5 21 4 4 4 5 5 47 1 2 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 18 22 26 26 10 11 10 11 11 9 27 9 27 27 6 7 12 12 12 10 13 14 13 14 14 9 15 28 15 28 28 29 30 31 30 31 31 8 16 16 9 16 16 17 32 33 32 33 33 19 20 20 13 34 34 24 35 35 36 37 38 37 38 38 21 39 39 23 40 40 19 25 25 41 42 43 42 43 43 25 44 44 45 46 46 21 23 23 5 47 48 47 48 48 113.684 118.0636 105.9694 105.9941 90.5407 130.9065 112.8174 122.2562 122.2063 91.2759 131.0383 109.6165 123.852 122.6007 111.479 116.0595 115.4671 124.8406 117.8689 88.6866 112.9292 114.7759 112.4554 114.0582 112.0395 89.169 119.3539 109.4452 119.5572 110.1303 107.9514 111.6891 111.6945 111.2352 107.495 107.2561 107.2251 122.3967 115.8457 121.57 121.1314 122.798 115.9465 112.343 110.4012 108.681 109.7037 109.7016 105.7937 119.2141 119.5196 121.2218 122.6957 121.4135 115.8242 123.226 114.7716 122.001 110.0335 110.4524 102.1443 111.2677 111.4045 111.1934 116.174 121.7546 122.0714 122.2601 119.7593 117.9708 127.7028 109.9278 122.3694 109.0988 111.1549 101.4636 111.6586 111.2914 111.7203 116.1273 121.4772 122.3944 123.6957 122.8824 113.4204 109.9399 128.2147 121.8453 108.1646 107.7747 107.792 107.9252 107.9626 116.9441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 18 18 18 8 8 8 22 22 12 12 12 26 26 21 21 21 26 26 25 25 25 10 10 11 11 10 10 11 11 7 7 7 8 8 8 11 11 11 7 7 7 8 8 8 10 10 10 9 9 27 27 6 6 6 8 8 8 27 27 27 1 1 6 6 7 7 7 7 7 13 13 13 14 14 14 7 7 10 10 14 14 7 7 7 10 10 10 13 13 13 6 6 9 9 28 28 2 2 8 8 3 3 9 9 9 9 32 32 33 33 10 10 20 20 10 10 19 19 14 14 35 35 15 15 39 39 15 15 40 40 4 4 19 19 20 20 44 44 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 8 8 8 18 18 18 12 12 22 22 22 21 21 26 26 26 25 25 26 26 26 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 24 24 24 24 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 6 7 12 36 37 38 8 16 41 42 43 19 25 5 47 48 21 23 4 47 48 9 27 9 27 1 12 1 12 9 15 28 9 15 28 9 15 28 29 30 31 29 30 31 29 30 31 1 12 1 12 10 13 14 10 13 14 10 13 14 2 16 2 16 2 16 6 15 28 6 15 28 6 15 28 3 16 3 16 3 16 17 32 33 17 32 33 17 32 33 19 20 19 20 19 20 13 34 13 34 12 34 12 34 24 35 24 35 24 35 21 39 21 39 23 40 23 40 45 46 45 46 4 25 4 25 25 44 25 44 5 23 5 23 5 21 5 21 -140.2957 -74.4785 69.5449 -63.1974 60.0359 178.3904 32.1546 -152.7532 63.7627 -59.7958 -178.7015 -179.7155 0.2594 -0.569 -117.0138 115.9289 -0.5101 179.5502 0.6642 117.0114 -115.723 -4.432 132.78 -139.9441 -2.7321 -175.0484 -28.2342 -13.3794 133.4348 4.3029 128.2107 -106.7907 -52.768 71.1398 -163.8616 145.5526 -90.5396 34.459 -178.5023 61.0719 -58.6974 -102.5571 137.0171 17.2479 57.4069 -63.0189 177.2119 179.265 36.1317 21.171 -121.9622 4.3133 -109.5869 120.3232 63.3512 -50.549 179.3611 -138.228 107.8718 -22.218 23.6322 -151.1829 -122.0237 63.1611 166.979 -7.8361 -4.2829 -128.0194 106.1607 110.0596 -13.6768 -139.4968 -120.9511 115.3125 -10.5075 -145.0407 38.8991 116.4538 -59.6063 -13.5772 170.3627 52.5895 -70.2153 174.1718 152.8668 30.062 -85.5509 -77.9345 159.2607 43.6478 22.1306 -160.266 129.5767 -52.8198 -103.5807 74.0228 177.8921 0.9845 -6.9715 176.1208 174.8556 -8.0762 -9.1566 167.9117 82.4183 -98.0082 -154.3849 25.1886 -38.5795 140.9941 178.0782 -1.9995 0.5169 -179.5608 -178.0846 3.0762 -0.5306 -179.3698 179.4636 -1.0285 -0.0798 179.4282 179.6715 -0.3005 -0.2505 179.7774 0.2845 -179.3323 179.1435 -0.4733 0.1624 -179.8933 -179.8611 0.0832 179.8721 -0.0612 -0.515 179.5517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 20100 NPrTT= 102990 LenC2= 17831 LenP2D= 56399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.83D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00132 0.00153 0.00243 0.00461 0.00702 0.00891 0.00936 0.01144 0.01415 0.01481 0.01559 0.01668 0.01692 0.01712 0.01802 0.01930 0.01987 0.02014 0.02043 0.02051 0.02119 0.02162 0.02215 0.02243 0.02980 0.03072 0.03111 0.03161 0.03235 0.03482 0.03630 0.04166 0.04616 0.05407 0.05572 0.05887 0.05980 0.06245 0.06625 0.07962 0.08393 0.08818 0.09164 0.09243 0.09525 0.09638 0.10013 0.10024 0.10582 0.10719 0.11530 0.11766 0.12816 0.13445 0.14307 0.14557 0.14781 0.14954 0.15495 0.15861 0.15927 0.15968 0.15991 0.15996 0.16009 0.16011 0.16065 0.16088 0.16156 0.16188 0.16635 0.17274 0.17666 0.20888 0.21673 0.21924 0.22074 0.22417 0.22721 0.23505 0.24350 0.24504 0.24651 0.24805 0.24891 0.25372 0.25446 0.26053 0.27309 0.27584 0.28305 0.29880 0.30737 0.31731 0.32005 0.32140 0.32321 0.32821 0.32974 0.33126 0.33390 0.33663 0.33797 0.33844 0.33950 0.34047 0.34117 0.34212 0.34237 0.34303 0.34336 0.34445 0.34503 0.34551 0.34687 0.34871 0.35185 0.35209 0.35359 0.35463 0.36151 0.36698 0.38131 0.38434 0.40436 0.40932 0.42081 0.42966 0.43932 0.44621 0.45848 0.48168 0.49426 0.51782 0.54024 0.59147 0.86338 RFO step: Lambda=-3.48374340D-08. 1 2 0.00076814 0.00000066 0.00000108 0.00000088 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 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-0.00014 -0.00018 0.00002 -0.00007 -0.00010 -0.00002 -0.00011 -0.00015 0.00076 0.00088 0.00071 0.00083 0.00076 0.00089 0.00000 -0.00012 0.00006 -0.00006 -0.00030 -0.00018 -0.00012 0.00000 0.00076 0.00068 0.00082 0.00074 0.00085 0.00077 0.00008 0.00029 -0.00004 0.00017 -0.00013 -0.00010 -0.00001 0.00002 -0.00012 0.00020 -0.00004 0.00028 0.00016 0.00009 -0.00005 -0.00012 0.00001 -0.00001 -0.00002 -0.00004 0.00000 -0.00015 0.00006 -0.00009 -0.00015 0.00004 -0.00012 0.00006 2.73326 2.79228 2.63593 2.80572 2.40667 2.68720 2.81350 2.68575 2.80678 2.94026 2.96614 2.92930 2.85588 2.89530 2.93635 2.06415 2.84429 3.08568 2.91502 2.92178 2.86668 2.09356 2.09049 2.09039 2.08316 2.59894 2.76487 2.87118 2.09624 2.08843 2.69383 2.68219 2.06755 2.56257 2.08251 2.08987 2.09159 2.08018 2.63531 2.06455 2.68373 2.06985 2.66290 2.08776 2.08323 2.07881 2.63921 2.06485 2.07196 2.07127 2.07968 2.09195 1.97814 2.07870 1.82757 1.82885 1.57029 2.28008 1.93897 2.12360 2.17386 1.61783 2.25486 1.90394 2.09637 2.19829 1.93546 1.98686 2.01756 2.20407 2.06726 1.51965 2.00665 2.00519 1.95324 1.98821 1.95343 1.56952 2.11543 1.87309 2.14223 1.82545 1.89715 1.94444 1.92896 1.93241 1.87391 1.88721 1.89499 2.10196 2.05308 2.12269 2.11435 2.12867 2.03335 1.98070 1.89602 1.88471 1.90219 1.91010 1.88801 2.09810 2.09374 2.09087 2.12813 2.09310 2.05654 2.17822 2.02891 2.07605 1.93454 1.93611 1.84068 1.91188 1.92140 1.91831 2.05189 2.11797 2.11332 2.13015 2.08202 2.07079 2.22428 1.92609 2.13243 1.90486 1.93715 1.82874 1.94038 1.91639 1.93305 2.04035 2.12277 2.12004 2.12280 2.11154 2.04852 1.92684 2.23521 2.12056 1.87710 1.90232 1.90021 1.90351 1.90361 1.97465 -2.50612 -1.36093 1.11921 -1.13829 0.98972 3.06587 0.71548 -2.53637 1.27270 -0.87175 -2.95897 -3.01927 0.15174 -0.24888 -2.31027 1.81148 -0.16252 3.01533 0.25281 2.31342 -1.80536 -0.07968 2.41306 -2.49401 -0.00126 -3.09524 -0.50090 -0.26376 2.33058 0.07573 2.33008 -1.76169 -0.90436 1.34999 -2.74178 2.55805 -1.47079 0.72062 -2.98959 1.21175 -0.88869 -1.69718 2.50417 0.40372 1.09143 -0.99041 -3.09085 3.07869 0.61870 0.34261 -2.11739 0.07573 -1.89393 2.08410 1.12780 -0.84186 3.13617 -2.44894 1.86458 -0.44058 0.44246 -2.58440 -2.12984 1.12647 2.89086 -0.13601 -0.07593 -2.30930 1.80722 1.94497 -0.28839 -2.45506 -2.10043 1.94939 -0.21727 -2.65824 0.60618 1.92726 -1.09151 -0.32886 2.93556 1.01406 -1.10462 3.13477 2.72947 0.61078 -1.43302 -1.31603 2.84846 0.80467 0.19088 -2.98410 2.15983 -1.01515 -1.98946 1.11875 3.08966 0.06213 -0.16357 3.09208 -3.09663 -0.06681 -0.07896 2.95087 1.81579 -1.33144 -2.35216 0.78380 -0.29066 2.84530 3.12443 -0.02076 0.01616 -3.12903 -3.11896 0.04566 -0.01061 -3.12917 3.13822 -0.03160 0.00240 3.11577 -3.12062 -0.01162 0.02456 3.13356 -0.00028 -3.13569 3.11843 -0.01698 0.00674 3.11485 -3.10726 0.00086 3.10695 0.00522 -0.04081 3.14064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000007 0.005479 0.000768 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.252025e-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 1 2 2 3 4 4 5 5 6 6 6 6 7 7 7 8 9 9 9 10 10 11 11 11 12 13 14 14 14 15 15 16 17 17 18 18 18 19 19 20 20 21 22 22 22 23 23 24 24 26 26 8 18 12 22 13 21 26 25 26 7 8 10 11 8 9 27 12 10 13 14 15 28 29 30 31 16 16 17 32 33 19 20 34 24 35 36 37 38 21 39 23 40 25 41 42 43 25 44 45 46 47 48 1.4463 1.4776 1.3948 1.4846 1.2736 1.422 1.4888 1.4213 1.4853 1.5559 1.5696 1.5501 1.5113 1.5321 1.5539 1.0923 1.5052 1.6328 1.5426 1.5461 1.517 1.1079 1.1062 1.1062 1.1024 1.3753 1.4631 1.5194 1.1093 1.1052 1.4255 1.4193 1.0941 1.356 1.102 1.1059 1.1068 1.1008 1.3945 1.0925 1.4202 1.0953 1.4091 1.1048 1.1024 1.1001 1.3966 1.0927 1.0964 1.0961 1.1005 1.107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 8 12 21 25 7 7 8 8 10 6 6 8 8 9 1 1 1 6 7 7 7 7 10 10 13 6 6 6 9 9 15 6 6 6 29 29 30 2 2 8 3 3 9 9 9 9 17 17 32 10 10 19 12 12 13 14 14 24 1 1 1 36 36 37 15 15 21 15 15 23 4 4 19 2 2 2 41 41 42 20 20 25 17 17 45 5 5 21 4 4 4 5 5 47 1 2 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 18 22 26 26 10 11 10 11 11 9 27 9 27 27 6 7 12 12 12 10 13 14 13 14 14 9 15 28 15 28 28 29 30 31 30 31 31 8 16 16 9 16 16 17 32 33 32 33 33 19 20 20 13 34 34 24 35 35 36 37 38 37 38 38 21 39 39 23 40 40 19 25 25 41 42 43 42 43 43 25 44 44 45 46 46 21 23 23 5 47 48 47 48 48 113.3392 119.1143 104.7175 104.7907 89.973 130.6425 111.0966 121.6747 124.5488 92.6924 129.2078 109.0874 120.1197 125.9419 110.8894 113.848 115.5955 126.2865 118.4432 87.0699 114.9735 114.8867 111.9165 113.9097 111.9258 89.9268 121.2059 107.3232 122.7434 104.5903 108.6942 111.4025 110.5239 110.7212 107.3674 108.1317 108.5729 120.4302 117.6349 121.622 121.1442 121.9643 116.4998 113.491 108.6317 107.9858 108.9818 109.4438 108.1744 120.2134 119.9616 119.7972 121.9334 119.9246 117.8312 124.8072 116.2473 118.9448 110.8427 110.9311 105.4613 109.5443 110.0868 109.9109 117.5651 121.3489 121.0856 122.0487 119.2917 118.6468 127.4398 110.3582 122.1803 109.1377 110.9954 104.7837 111.1766 109.7987 110.7501 116.9032 121.6251 121.4707 121.6273 120.9858 117.3677 110.4002 128.0682 121.4993 107.5509 108.9905 108.8773 109.0607 109.0722 113.1385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 18 18 18 8 8 8 22 22 12 12 12 26 26 21 21 21 26 26 25 25 25 10 10 11 11 10 10 11 11 7 7 7 8 8 8 11 11 11 7 7 7 8 8 8 10 10 10 9 9 27 27 6 6 6 8 8 8 27 27 27 1 1 6 6 7 7 7 7 7 13 13 13 14 14 14 7 7 10 10 14 14 7 7 7 10 10 10 13 13 13 6 6 9 9 28 28 2 2 8 8 3 3 9 9 9 9 32 32 33 33 10 10 20 20 10 10 19 19 14 14 35 35 15 15 39 39 15 15 40 40 4 4 19 19 20 20 44 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 8 8 8 18 18 18 12 12 22 22 22 21 21 26 26 26 25 25 26 26 26 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 24 24 24 24 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 6 7 12 36 37 38 8 16 41 42 43 19 25 5 47 48 21 23 4 47 48 9 27 9 27 1 12 1 12 9 15 28 9 15 28 9 15 28 29 30 31 29 30 31 29 30 31 1 12 1 12 10 13 14 10 13 14 10 13 14 2 16 2 16 2 16 6 15 28 6 15 28 6 15 28 3 16 3 16 3 16 17 32 33 17 32 33 17 32 33 19 20 19 20 19 20 13 34 13 34 12 34 12 34 24 35 24 35 24 35 21 39 21 39 23 40 23 40 45 46 45 46 4 25 4 25 25 44 25 44 5 23 5 23 5 21 5 -143.5814 -77.9663 64.1414 -65.2067 56.7224 175.6762 41.0185 -145.3015 73.0392 -49.8314 -169.4195 -173.0143 8.6675 -14.2167 -132.3207 103.8397 -9.285 172.783 14.4418 132.5004 -103.4885 -4.5661 138.2512 -142.8958 -0.0785 -177.331 -28.6956 -15.1028 133.5326 4.3401 133.5085 -100.9364 -51.8136 77.3548 -157.0901 146.5701 -84.2614 41.2937 -171.3099 69.4109 -50.9362 -97.2597 143.4611 23.114 62.5132 -56.766 -177.1131 176.408 35.4543 19.6545 -121.2992 4.3399 -108.5183 119.4036 64.6197 -48.2385 179.6833 -140.3209 106.8209 -25.2573 25.3343 -148.0894 -122.0377 64.5387 165.6276 -7.7961 -4.3514 -132.3161 103.5483 111.4397 -16.525 -140.6606 -120.343 111.6923 -12.4433 -152.3203 34.7273 110.4065 -62.5459 -18.8564 168.1912 58.1046 -63.2821 179.619 156.3856 34.9988 -82.1001 -75.4018 163.2114 46.1125 10.8929 -171.0267 123.7085 -58.2112 -114.0313 64.049 177.0246 3.5665 -9.3753 177.1666 -177.4068 -3.8177 -4.517 169.0722 103.9933 -76.3249 -134.8161 44.8657 -16.7023 162.9795 179.012 -1.2064 0.9285 -179.2898 -178.6957 2.6221 -0.6073 -179.2895 179.8134 -1.8219 0.1395 178.5041 -178.8078 -0.6709 1.4099 179.5469 -0.0163 -179.6611 178.674 -0.9707 0.3859 178.4765 -178.0364 0.0542 178.0234 0.2968 -2.3312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.22169999999977 AuxInfo=1/0/N:24,11,22,18,17,20,23,14,19,16,26,15,25,21,13,12,10,7,6,9,8,3,2,1,5,4/CRV:1.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,22.1/rA:48OOO1OOCCCCCCC3C3CC3C3C3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6s7;s7;s6s9;s6;s2s8;s3s9;s9;s10;s12s13;s14;s1;s15;s15;s4s19;s2;s20;s17;s5s21s23;s4s5;s7;s10;s11;s11;s11;s14;s14;s16;s17;s18;s18;s18;s19;s20;s22;s22;s22;s23;s24;s24;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882012 0.000000 5.448272 4.659141 0.000000 6.264503 4.934643 6.773228 0.000000 7.768199 6.037351 6.458895 2.373752 0.000000 2.449259 3.769689 4.387131 5.346221 6.515737 0.000000 2.502523 3.863158 3.635631 6.514986 7.402435 1.538635 0.000000 1.411742 2.510285 4.137625 5.585269 6.770341 1.550215 1.537183 0.000000 3.819222 4.250971 2.406078 6.202397 6.608417 2.205405 1.546116 2.519764 0.000000 3.823758 4.266755 3.510765 4.990205 5.634887 1.549290 2.193784 2.581904 1.592189 0.000000 2.874530 4.737192 5.841375 5.638699 7.142404 1.482404 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7.649502 6.230663 7.021215 8.771125 5.175177 6.296476 10.008371 8.867442 4.198762 5.158736 2.924797 5.544708 4.199143 10.591479 2.921817 1.106987 9.117063 7.265242 6.959402 8.406608 8.252242 9.107015 8.585095 6.011876 10.590306 8.490846 9.512458 9.545768 4.675406 6.160964 4.520641 6.319525 5.848594 4.684147 11.555641 10.222391 1.842300 0.000000 0.3017938 0.1661832 0.1320147 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= 293 294 294 295 295 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 20100 NPrTT= 102990 LenC2= 17690 LenP2D= 55665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.36D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 294 294 294 294 294 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1187.42857748708 -1187.43603211955 -0.007454632467 -1187.66184992492 -0.225817805376 -1186.30360959576 1.358240329168 -1187.70122948105 -1.397619885291 -1187.83381019973 -0.132580718684 -1187.84628834176 -0.012478142031 -1187.84818459815 -0.001896256386 -1187.84865445114 -0.000469852996 -1187.84866781641 -0.000013365267 -1187.84903374820 -0.000365931785 -1187.84903817307 -0.000004424875 -1187.84903616986 0.000002003212 -1187.84903901010 -0.000002840236 -1187.84903915335 -0.000000143252 -1187.84903916079 -0.000000007442 -1187.84903916114 -0.000000000345 -1187.84903916117 -0.000000000034 -1187.84903916121 -0.000000000044 -1187.84903916 19 1.183643531367e+03 -7.754711628314e+03 2.892298509624e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 402653184 MDV= 402463003 LenX= 402463003 LenY= 402370146 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.47635588e-02 -1.63749593e+00 -9.68420175e-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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000635816 -0.005181408 -0.012481394 -0.002544105 -0.005242786 0.007650402 -0.001988183 0.075398448 0.041340260 0.003588263 -0.016515312 -0.004186209 0.012458934 0.009094488 0.007447806 0.006106179 0.007487231 -0.008037534 0.005501111 0.001765117 0.000749820 0.006585053 0.014939851 0.002339854 0.000388959 0.000883031 0.002109201 -0.000358724 -0.006130760 -0.001072718 -0.003025794 -0.015423712 -0.009859217 -0.004233641 0.003790951 -0.004794050 0.001465945 -0.068974807 -0.033622234 0.006523122 0.011993416 -0.004739839 0.000178989 -0.005604229 -0.005360331 -0.005307570 0.025140962 0.007025353 0.008466203 -0.002004896 -0.017772145 0.000470942 -0.009264875 -0.003701763 -0.004947375 0.003306201 -0.001840281 -0.000087312 0.011421710 0.001769626 0.002983823 0.017627296 0.007040876 0.003866893 -0.012046907 0.008947725 -0.003528940 0.007170292 0.001107088 -0.010321177 0.009790243 0.023402776 -0.008684095 -0.014598441 -0.008049095 0.005947324 -0.002678111 0.001297966 -0.012179138 -0.006270239 -0.002485467 -0.005797498 -0.002338021 0.004838832 0.004441921 -0.000202944 -0.001661550 -0.000912338 0.003604113 -0.003291409 -0.000324516 -0.000177755 0.000132476 -0.000363265 -0.002961357 0.000093422 -0.001795219 -0.005629411 0.000347494 0.002035038 -0.002221917 0.001373606 -0.008343171 -0.002163211 -0.002103712 -0.002085820 -0.000655689 0.008001989 -0.007504358 0.003760210 0.001110763 -0.007094945 -0.003573192 0.004443735 -0.000782003 -0.003730661 -0.001452726 -0.001362310 0.000819878 -0.000783282 0.005848803 -0.001550578 -0.004173592 0.001730712 -0.002343471 -0.002826320 0.004886883 -0.006325121 -0.003014691 0.001914830 0.002951120 0.001735983 -0.014326540 -0.002409801 -0.000885817 0.007738783 0.001999282 0.000591991 0.006846332 -0.003577276 0.002259474 0.007287179 -0.003146952 0.001036860 0.075398448 0.011719047 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1187.87227647883 -1187.87231837595 -0.000041897115 -1187.87231818493 0.000000191017 -1187.87231856945 -0.000000384523 -1187.87231867363 -0.000000104179 -1187.87231870999 -0.000000036361 -1187.87231871127 -0.000000001278 -1187.87231871147 -0.000000000199 -1187.87231871146 0.000000000003 -1187.87231871 9 1.182226895200e+03 -7.659434671842e+03 2.845502222884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 402653184 MDV= 402463003 LenX= 402463003 LenY= 402370146 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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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13236 0.85934 0.93865 0.94204 1.12844 1.06944 1.21713 0.31677 0.30089 0.40084 1.13233 0.85938 0.94293 0.90876 1.19998 1.05353 1.17345 0.38652 0.22984 0.38139 1.13253 0.85913 0.97309 0.87633 1.01254 1.10456 1.24804 0.37477 0.27633 0.37913 1.13242 0.85925 0.95372 0.91026 0.99444 1.14692 1.26225 0.21046 0.38402 0.42043 1.13242 0.85925 0.95429 0.91075 1.05126 1.03629 1.31653 0.28807 0.24847 0.46410 1.17434 0.81386 0.72983 0.48655 0.85653 0.87220 0.84525 0.02561 -0.04879 -0.09375 1.17428 0.81392 0.72836 0.60625 0.89891 0.83355 0.89615 0.22813 0.06015 0.16613 1.17428 0.81391 0.73011 0.51809 0.91773 0.75825 0.89055 0.04607 -0.00810 0.08431 1.17441 0.81376 0.72563 0.56449 0.83155 0.86350 0.86579 0.00956 -0.05965 -0.07038 1.17435 0.81382 0.71940 0.66500 0.85697 0.86722 0.88354 0.06430 0.13220 0.22218 1.17418 0.81428 0.72170 0.73750 0.93234 0.92702 0.87473 0.24175 0.22433 0.17423 1.17453 0.81376 0.77635 0.36333 0.78305 0.85090 0.86447 0.13756 -0.09348 0.03277 1.17460 0.81375 0.78817 0.36457 0.71382 0.87227 0.88741 0.15546 0.03539 0.05980 1.17425 0.81412 0.72334 0.70803 0.87430 0.89825 0.90994 0.10285 0.15669 0.22243 1.17436 0.81386 0.75016 0.43632 0.88635 0.90622 0.79806 -0.09568 -0.32931 0.14352 1.17430 0.81396 0.74220 0.61651 0.82867 0.89247 0.92590 0.23579 0.10662 0.17893 1.17449 0.81411 0.75888 0.45040 0.88292 0.83853 0.84763 0.02201 0.13729 0.10072 1.17436 0.81427 0.74584 0.69902 0.79878 0.95043 0.88157 0.11452 0.20152 0.15439 1.17428 0.81394 0.74230 0.57767 0.88980 0.93740 0.82085 0.09547 0.23902 0.24540 1.17435 0.81405 0.74683 0.57393 0.90367 0.92398 0.79298 0.10409 0.14682 0.21069 1.17437 0.81386 0.76880 0.33162 0.87965 0.81863 0.86690 -0.02356 -0.00891 0.18908 1.17436 0.81427 0.74702 0.71456 0.89169 0.81485 0.92502 0.15171 0.13435 0.17561 1.17433 0.81412 0.74648 0.55107 0.90056 0.92393 0.80868 0.05795 0.13278 0.23772 1.17447 0.81424 0.75626 0.60614 0.93243 0.83056 0.84059 0.22313 0.22183 0.18130 1.17437 0.81392 0.77005 0.33781 0.75437 0.95977 0.85048 -0.00717 0.00891 0.18274 1.17462 0.81398 0.77664 0.61934 0.85930 0.67848 0.95430 0.09696 0.05633 0.17453 0.51312 0.20031 0.51095 0.24428 0.51022 0.26265 0.50841 0.27175 0.50532 0.23274 0.51242 0.29134 0.50751 0.25107 0.50598 0.22530 0.51682 0.28670 0.51104 0.24570 0.51307 0.26490 0.51380 0.25419 0.51421 0.23557 0.51423 0.23918 0.51249 0.24471 0.50643 0.22694 0.51330 0.25316 0.51107 0.23629 0.51384 0.27737 0.51005 0.25100 0.51483 0.24490 0.51429 0.25482 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 O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.305905 -0.268113 -0.236456 -0.274164 -0.261432 0.338367 -0.405820 0.074790 0.281328 -0.398978 -0.822063 0.296767 0.134749 -0.584195 0.516138 -0.515363 -0.026990 -0.534699 -0.536133 -0.391390 0.189558 -0.543444 -0.347605 -0.580965 0.154749 -0.204486 0.286576 0.244768 0.227132 0.219840 0.261937 0.196238 0.241417 0.268727 0.196475 0.243255 0.222031 0.232017 0.250226 0.246598 0.242803 0.266632 0.233538 0.252634 0.208793 0.238958 0.240267 0.230894 0.00000 -7.45424694e-02 -1.65781692e+00 -9.03499869e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1895 -4.2137 -2.2965 4.8026 -138.0471 -149.7528 -156.7801 2.7645 7.6512 -7.9462 10.1462 -1.5594 -8.5868 2.7645 7.6512 -7.9462 31.2852 -56.8856 -12.5291 7.6616 -66.3357 23.8114 10.1642 -15.4371 7.2777 -1.6106 -6031.2617 -3214.2765 -1346.5268 -29.1897 -36.7000 274.3492 -37.7165 -51.6146 6.5618 -1698.2333 -1358.3456 -829.4070 -22.8301 -44.7074 31.9750 0 -1187.8723187 7.639E-9 1.473E-5 7.5434722,-1.1594079,-6.3840643,2.0553139,5.6884636,-5.9078242 C01 [X(C21H22O5)] -0.0745425 -1.6578169 -0.9034999 @ 0.000006175 0.000020339 0.000001360 -0.000021797 -0.000006710 0.000060257 -0.000012343 -0.000026978 -0.000009110 -0.000010849 0.000015905 -0.000000637 -0.000019581 0.000006197 -0.000004316 0.000004097 -0.000002561 -0.000021845 -0.000035280 0.000035688 0.000017017 0.000030059 -0.000037496 0.000013467 -0.000014041 -0.000005574 0.000008068 0.000039151 0.000013504 0.000015328 0.000002201 0.000007273 0.000011211 -0.000006624 0.000028743 -0.000044849 0.000026340 0.000013637 -0.000002544 -0.000008249 0.000019507 0.000001112 -0.000017662 -0.000014459 -0.000021950 0.000003409 0.000000326 0.000001011 -0.000013422 -0.000019430 0.000005512 -0.000013595 -0.000014724 0.000009098 -0.000005131 0.000004642 0.000015026 0.000013459 0.000013195 0.000012227 0.000006896 -0.000025084 -0.000015498 0.000037093 -0.000007853 -0.000046699 -0.000016359 0.000005888 -0.000005753 -0.000009068 -0.000001904 0.000029587 0.000019817 0.000008456 0.000008177 0.000009655 0.000008646 -0.000035161 0.000006263 -0.000016741 -0.000009639 -0.000011727 -0.000004001 -0.000000625 0.000000452 -0.000000022 -0.000005154 -0.000003256 0.000004334 0.000000813 0.000001763 0.000000028 0.000000584 0.000002164 0.000003453 0.000006007 -0.000008376 -0.000008886 0.000005944 0.000002278 -0.000000563 0.000002983 0.000005379 -0.000001298 0.000003371 0.000006453 -0.000001226 -0.000000109 0.000004497 -0.000005016 0.000004610 -0.000003009 -0.000004529 0.000000982 0.000001629 -0.000001669 -0.000010688 -0.000004340 -0.000001112 -0.000002493 -0.000010711 -0.000003019 -0.000006365 0.000003580 0.000000077 0.000005073 0.000008595 -0.000005518 0.000002125 0.000001202 -0.000000077 -0.000001703 -0.000000712 -0.000007302 0.000003525 0.000009152 0.000004034 -0.000001850 -0.000004906 0.000007006 0.000000783 -0.000000724 0.000002871 0.000001729 332.22169999999977 AuxInfo=1/0/N:24,11,22,18,17,20,23,14,19,16,26,15,25,21,13,12,10,7,6,9,8,3,2,1,5,4/CRV:1.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,22.1/rA:48OOO1OOCCCCCCC3C3CC3C3C3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6s7;s7;s6s9;s6;s2s8;s3s9;s9;s10;s12s13;s14;s1;s15;s15;s4s19;s2;s20;s17;s5s21s23;s4s5;s7;s10;s11;s11;s11;s14;s14;s16;s17;s18;s18;s18;s19;s20;s22;s22;s22;s23;s24;s24;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000182341 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H22O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 332.22169999999977 0 1 AuxInfo=1/0/N:24,11,22,18,17,20,23,14,19,16,26,15,25,21,13,12,10,7,6,9,8,3,2,1,5,4/CRV:1.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,22.1/rA:48OOO1OOCCCCCCC3C3CC3C3C3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6s7;s7;s6s9;s6;s2s8;s3s9;s9;s10;s12s13;s14;s1;s15;s15;s4s19;s2;s20;s17;s5s21s23;s4s5;s7;s10;s11;s11;s11;s14;s14;s16;s17;s18;s18;s18;s19;s20;s22;s22;s22;s23;s24;s24;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5318.inp" -scrdir="/scratch/" chk=000182341-Freq.chk nprocshared=4 mem=3GB #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 000182341 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000316 0.000063 0.026334 0.008951 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.021778e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2443.8332099792 304 712 304 94 94 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 48 48 48 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 0 332.22169999999977 AuxInfo=1/0/N:24,11,22,18,17,20,23,14,19,16,26,15,25,21,13,12,10,7,6,9,8,3,2,1,5,4/CRV:1.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,22.1/rA:48OOO1OOCCCCCCC3C3CC3C3C3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6s7;s7;s6s9;s6;s2s8;s3s9;s9;s10;s12s13;s14;s1;s15;s15;s4s19;s2;s20;s17;s5s21s23;s4s5;s7;s10;s11;s11;s11;s14;s14;s16;s17;s18;s18;s18;s19;s20;s22;s22;s22;s23;s24;s24;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.890959 0.000000 5.561562 4.763493 0.000000 6.431686 5.111757 6.825716 0.000000 8.029915 6.432737 6.616407 2.399257 0.000000 2.484872 3.811138 4.475236 5.438340 6.634399 0.000000 2.496206 3.879648 3.749125 6.620864 7.576752 1.555903 0.000000 1.446346 2.517483 4.218932 5.696528 6.976925 1.569622 1.532084 0.000000 3.830709 4.280022 2.456375 6.321749 6.789523 2.250000 1.553877 2.513726 0.000000 3.848184 4.308634 3.540434 5.071928 5.726941 1.550086 2.195753 2.572545 1.632849 0.000000 2.900410 4.773024 5.960998 5.735045 7.226944 1.511276 2.787095 2.690513 3.659560 2.709935 0.000000 2.497680 1.394824 3.640912 5.235833 6.312882 2.743288 2.609496 1.505161 2.888490 3.097691 3.982982 0.000000 4.302304 3.735222 1.273572 6.183394 6.412537 3.307852 2.611165 2.945864 1.542601 2.631757 4.815785 2.482103 0.000000 5.100298 5.792510 2.829676 7.547309 7.728724 3.422076 2.612875 3.929974 1.546131 2.665171 4.570983 4.398833 2.559556 0.000000 4.660205 4.267239 3.748569 3.774054 4.211255 2.672221 3.512537 3.378193 2.765331 1.517007 3.620225 3.341894 3.057883 3.800733 0.000000 3.714185 2.369924 2.394915 5.586547 6.130977 3.413722 2.966119 2.515484 2.556259 3.169825 4.853330 1.375300 1.463118 3.890579 3.280776 0.000000 5.461612 6.340446 3.357090 8.857346 9.094722 4.366097 3.118457 4.520559 2.563543 3.987188 5.472914 4.996276 3.228793 1.519365 5.188064 4.464741 0.000000 1.477567 3.247363 5.865628 7.631082 9.134931 3.729371 3.168606 2.443036 4.485681 4.947434 4.271348 3.044627 4.709457 5.620507 5.811583 4.058082 5.603403 0.000000 4.573551 3.924318 4.855862 2.525474 3.649430 3.048599 4.204122 3.561782 3.873046 2.551437 3.638330 3.428792 4.042003 5.093302 1.425509 3.762452 6.405279 5.836276 0.000000 5.947353 5.212544 3.520509 4.184300 3.766832 3.957937 4.514218 4.581724 3.359322 2.542936 4.951932 4.300057 3.325088 4.015574 1.419349 3.809380 5.432068 6.977720 2.461200 0.000000 5.798215 4.628452 5.539554 1.422025 2.324176 4.440737 5.531473 4.824567 5.042031 3.810575 4.968862 4.403188 4.941790 6.192836 2.411777 4.565911 7.536739 7.000894 1.394539 2.776236 0.000000 2.975513 1.484601 5.988392 4.557085 6.344051 4.011559 4.541256 3.019616 5.134636 4.736022 4.536322 2.482869 4.892555 6.674560 4.572181 3.654551 7.362016 3.652872 3.801693 5.687225 4.419568 0.000000 6.968203 5.795696 4.476847 3.647604 2.533440 5.152969 5.817744 5.662059 4.716114 3.863666 6.033996 5.154418 4.433901 5.397662 2.484100 4.655584 6.780014 8.011369 2.881560 1.420187 2.447983 6.144658 0.000000 6.465063 6.971591 3.381595 9.660184 9.670040 5.551156 4.248313 5.503095 3.532758 5.047957 6.755333 5.697703 3.680585 2.549405 6.055968 4.916951 1.356044 6.413099 7.309022 6.072284 8.322306 8.152128 7.310432 0.000000 6.868798 5.508756 5.386448 2.324213 1.421260 5.310879 6.209974 5.726715 5.387084 4.322213 6.005234 5.164279 5.108698 6.323194 2.805616 4.956548 7.700803 7.987203 2.454280 2.400499 1.409118 5.562976 1.396607 8.328345 0.000000 7.745749 6.093244 7.325820 1.488840 1.485294 6.694856 7.762544 6.907602 7.248492 6.104226 7.117893 6.251308 6.907970 8.381464 4.659990 6.353738 9.709045 8.865115 3.671095 4.642054 2.305329 5.703743 3.672638 10.377919 2.303021 0.000000 2.718583 4.591772 4.417103 7.663150 8.666964 2.400538 1.092297 2.284720 2.366464 3.181147 3.244665 3.430341 3.399213 2.933177 4.574191 3.799360 2.950315 3.029191 5.260167 5.536635 6.604763 5.245897 6.870968 4.099309 7.297030 8.836364 0.000000 4.613083 5.398434 4.134209 5.657888 6.165076 2.157040 2.774038 3.477646 2.192019 1.107867 2.860251 4.180131 3.429232 2.575270 2.146166 4.202640 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2.707018 4.207452 4.996475 3.488009 1.109283 3.959631 4.710137 2.152999 5.983291 5.209430 4.272688 6.360506 7.068256 5.671836 3.321352 6.556478 8.598782 3.094963 2.193155 4.953351 3.836911 4.916748 0.000000 5.961394 6.231865 2.473932 7.537522 7.372592 4.168156 3.537424 4.673961 2.160357 3.065960 5.358779 4.872835 2.671233 1.105163 3.825366 4.113332 2.155870 6.504253 5.219955 3.635138 6.132635 7.170312 4.915517 2.680587 6.014030 8.195558 3.987948 2.938994 5.958849 5.247343 6.111459 1.793505 0.000000 4.583998 2.584988 2.651414 5.681032 6.008907 4.451138 4.055578 3.509294 3.542932 4.103690 5.856418 2.142375 2.198288 4.753987 3.910965 1.094095 5.267428 4.789065 4.259852 4.186315 4.771566 3.931435 4.753657 5.502978 4.998291 6.238573 4.850685 5.126514 6.119109 6.604806 6.215596 5.642337 4.798046 0.000000 5.179800 6.524884 4.277674 9.302935 9.775565 4.355053 3.037894 4.496488 3.034008 4.339763 5.261625 5.226896 3.912258 2.236938 5.704736 4.954678 1.102021 5.224453 6.807978 6.161115 8.041919 7.448042 7.549618 2.121267 8.364676 10.275332 2.498429 4.300492 6.259834 5.072986 5.511301 2.492558 3.109925 5.843913 0.000000 2.137533 2.647383 5.704853 7.490969 8.922113 4.267852 3.699485 2.766598 4.762459 5.290258 5.001648 2.777983 4.623395 5.995321 5.939225 3.710504 5.984742 1.105911 5.897225 7.011193 6.921795 3.269767 7.925586 6.628900 7.853109 8.621285 3.747284 6.198111 5.560177 5.866491 4.538376 6.515696 6.757930 4.225574 5.761749 0.000000 2.139334 3.924984 5.536981 8.272879 9.586509 3.837061 2.866470 2.703430 4.164941 4.929928 4.505898 3.398783 4.473712 5.065170 5.984391 4.120540 4.803300 1.106824 6.260821 7.050894 7.488149 4.569642 8.197153 5.563945 8.356264 9.470844 2.422052 5.606833 5.356680 5.098684 4.014508 5.456101 5.996277 4.913795 4.329906 1.807505 0.000000 2.064488 4.036091 6.960688 8.248101 9.925937 4.456248 4.059650 3.345665 5.474184 5.812939 4.676770 4.035084 5.795045 6.555437 6.685906 5.127597 6.494703 1.100779 6.586166 7.920747 7.741681 4.132751 8.935278 7.338182 8.821425 9.540734 3.788299 6.523670 5.315962 5.428053 3.877708 6.813656 7.488899 5.828020 5.991462 1.808576 1.807381 0.000000 3.858847 3.593941 5.423676 2.829841 4.493276 2.680235 4.003777 3.128989 4.091128 2.783149 2.977186 3.252511 4.422564 5.408253 2.201381 3.970051 6.612541 5.209131 1.092504 3.459983 2.170615 3.160417 3.973953 7.616854 3.445087 4.207400 4.977966 3.478839 2.388452 3.810045 3.623891 5.453470 5.738404 4.572427 6.848106 5.351045 5.754278 5.834879 0.000000 6.335918 5.787371 3.048368 5.278453 4.683229 4.270596 4.524715 4.919299 3.139848 2.736995 5.353389 4.713826 3.146035 3.395197 2.176123 4.011851 4.781622 7.251385 3.449773 1.095320 3.871408 6.440327 2.169827 5.309598 3.392790 5.675587 5.444765 2.826861 5.430824 5.478571 6.322837 3.701969 2.788770 4.418167 5.615579 7.324171 7.157171 8.237285 4.363737 0.000000 3.681368 2.121350 6.021851 3.465393 5.339897 4.076146 4.872635 3.437690 5.231213 4.550745 4.549619 2.865357 4.997128 6.761666 4.068586 3.851325 7.644222 4.588156 3.058011 5.120248 3.458591 1.104820 5.395356 8.456889 4.651311 4.627129 5.718991 5.521915 4.188104 5.613500 4.663967 7.101553 7.141354 4.070179 7.831961 4.287118 5.435537 5.108306 2.489920 5.996503 0.000000 2.229948 2.142929 6.328042 5.033838 6.960598 3.568905 4.182282 2.680446 5.058603 4.605715 3.820033 2.733287 5.128550 6.546609 4.717702 4.073898 7.191584 3.090823 4.001350 5.987987 4.845376 1.102411 6.609058 8.107506 6.085319 6.330482 4.759236 5.518311 3.752445 4.921326 3.530422 6.807486 7.181341 4.584968 7.128843 3.015533 4.069586 3.405592 3.146636 6.695345 1.820962 0.000000 3.734089 2.060975 6.784074 5.149307 6.949040 5.079880 5.504593 3.984360 6.126121 5.819711 5.550246 3.337277 5.750667 7.662246 5.608449 4.405816 8.258215 4.105566 4.783856 6.651182 5.222210 1.100053 6.995415 8.972735 6.326413 6.172630 6.127581 6.841334 5.398707 6.652410 5.337391 8.105620 8.148126 4.486050 8.325355 3.533309 5.092793 4.424679 4.167809 7.414648 1.803904 1.812384 0.000000 7.962341 6.695697 4.803328 4.500160 2.849842 6.120750 6.659866 6.615724 5.418707 4.741899 7.039945 6.044786 5.028664 5.893426 3.477603 5.374347 7.227685 8.942644 3.974225 2.199604 3.443738 7.136556 1.092672 7.606026 2.176652 4.219520 7.681385 4.959134 6.767148 7.316974 8.009819 6.202204 5.232353 5.351402 8.089252 8.820905 9.065651 9.901148 5.066594 2.518484 6.397947 7.649435 7.946367 0.000000 6.972297 7.598849 4.297606 10.639753 10.711062 6.346417 4.935931 6.171759 4.459211 6.011419 7.493802 6.392942 4.569359 3.547903 7.076331 5.669848 2.144848 6.713455 8.284972 7.147198 9.327229 8.811037 8.380433 1.096435 9.374191 11.382266 4.586649 6.095940 8.418057 7.412570 7.777974 4.220790 3.768126 6.213803 2.464540 6.930111 5.762478 7.565622 8.525158 6.401352 9.216421 8.730403 9.569226 8.674320 0.000000 6.983681 7.081801 2.890272 9.464771 9.222278 5.920668 4.750178 5.874736 3.727906 5.170107 7.220282 5.836393 3.554498 2.804762 5.939863 4.846783 2.137889 7.005117 7.236535 5.716314 8.105916 8.317787 6.835204 1.096057 7.939167 10.038257 4.820722 5.277517 7.977039 7.196568 7.727937 3.687390 2.499025 5.269135 3.105655 7.095595 6.252243 7.997551 7.687557 4.873520 8.526487 8.405735 9.129226 6.998268 1.873074 0.000000 8.550488 7.053228 8.347252 2.119959 2.117765 7.458821 8.629438 7.782528 8.155646 6.904239 7.712572 7.231683 7.919422 9.246481 5.481961 7.401929 10.618066 9.729516 4.452099 5.464947 3.127007 6.522309 4.457147 11.332914 3.126492 1.100541 9.690906 7.352569 6.857966 8.322247 8.401205 9.375192 9.062703 7.325975 11.160334 9.533711 10.367234 10.345556 4.898592 6.487322 5.422689 7.073107 6.954618 4.918184 12.352436 11.004499 0.000000 7.879241 5.881089 7.406155 2.123333 2.122742 7.110880 8.050916 7.084204 7.561686 6.587420 7.649503 6.230663 7.021215 8.771126 5.175178 6.296476 10.008371 8.867443 4.198762 5.158736 2.924797 5.544709 4.199143 10.591479 2.921817 1.106987 9.117064 7.265242 6.959403 8.406608 8.252243 9.107015 8.585095 6.011876 10.590307 8.490846 9.512458 9.545768 4.675407 6.160964 4.520641 6.319525 5.848595 4.684148 11.555641 10.222391 1.842300 0.000000 C21H22O5 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 0 332.22169999999977 AuxInfo=1/0/N:24,11,22,18,17,20,23,14,19,16,26,15,25,21,13,12,10,7,6,9,8,3,2,1,5,4/CRV:1.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,22.1/rA:48OOO1OOCCCCCCC3C3CC3C3C3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6s7;s7;s6s9;s6;s2s8;s3s9;s9;s10;s12s13;s14;s1;s15;s15;s4s19;s2;s20;s17;s5s21s23;s4s5;s7;s10;s11;s11;s11;s14;s14;s16;s17;s18;s18;s18;s19;s20;s22;s22;s22;s23;s24;s24;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3017938 0.1661832 0.1320147 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= 20100 NPrTT= 102990 LenC2= 17690 LenP2D= 55665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.36D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 294 294 294 294 294 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1187.47413137367 -1187.58887736424 -0.114745990575 -1187.56869424128 0.020183122959 -1187.22046825169 0.348225989593 -1187.22054998377 -0.000081732083 -1179.00401941695 8.216530566818 -1186.67263439838 -7.668614981421 -1187.27057399517 -0.597939596790 -1187.76440598289 -0.493831987726 -1187.85447001478 -0.090064031893 -1187.86632660326 -0.011856588480 -1187.87199721277 -0.005670609505 -1187.87239588797 -0.000398675201 -1187.87242282444 -0.000026936470 -1187.87242755142 -0.000004726980 -1187.87242793401 -0.000000382591 -1187.87242802379 -0.000000089777 -1187.87242803828 -0.000000014490 -1187.87242804050 -0.000000002220 -1187.87242804084 -0.000000000342 -1187.87242804087 -0.000000000032 -1187.87242804 21 1.182226207014e+03 -7.659433463860e+03 2.845501618826e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300046 IEndB= 300046 NGot= 402653184 MDV= 402462499 LenX= 402462499 LenY= 402369642 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652396 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= 780000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 5.89D+02 1.46D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 3.24D+02 3.13D+00. 144 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 8.70D-01 8.30D-02. 144 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 8.02D-04 2.13D-03. 103 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 1.12D-07 2.76D-05. 10 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 9.37D-12 1.92D-07. 3 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 3.41D-15 3.87D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 692 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.110 21.008 252.281 -7.353 17.340 179.812 452.341 63.339 553.582 -17.828 81.931 341.517 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12908.400S 2017-10-17T12:24:38.000+02:00 -18.81221 -18.81055 -18.80239 -18.79037 -18.73378 -10.01863 -9.98496 -9.98395 -9.97074 -9.97002 -9.96843 -9.94858 -9.94807 -9.94035 -9.93042 -9.92745 -9.92435 -9.91968 -9.91509 -9.91478 -9.90622 -9.89999 -9.89777 -9.89770 -9.89655 -9.88401 -1.02836 -0.98097 -0.95726 -0.94463 -0.92607 -0.84513 -0.78909 -0.72972 -0.72565 -0.70953 -0.68905 -0.68051 -0.66336 -0.64520 -0.63745 -0.63225 -0.60415 -0.58811 -0.56641 -0.56118 -0.55342 -0.52800 -0.49948 -0.49365 -0.47415 -0.47120 -0.46734 -0.46406 -0.45748 -0.44735 -0.43474 -0.42666 -0.42186 -0.41416 -0.40703 -0.40270 -0.39432 -0.38910 -0.38877 -0.38579 -0.38085 -0.37634 -0.36624 -0.36487 -0.35528 -0.35317 -0.34758 -0.33995 -0.33192 -0.32733 -0.32445 -0.32189 -0.31294 -0.30798 -0.30743 -0.30609 -0.28931 -0.28510 -0.27932 -0.27316 -0.26015 -0.24265 -0.22819 -0.22430 -0.21925 -0.20022 -0.18648 -0.18101 -0.08396 -0.04029 -0.03447 -0.01838 0.00446 0.02220 0.02703 0.04058 0.04912 0.05579 0.06580 0.07519 0.08219 0.09005 0.09289 0.09749 0.10036 0.10660 0.10895 0.11408 0.12282 0.12372 0.13183 0.13288 0.13527 0.14093 0.14664 0.15168 0.15560 0.16166 0.16288 0.16444 0.17024 0.17401 0.17637 0.17871 0.18202 0.18811 0.19225 0.19540 0.20100 0.20146 0.21421 0.21717 0.22322 0.22849 0.23079 0.23797 0.24121 0.24488 0.24711 0.25224 0.25659 0.26803 0.27234 0.27294 0.27488 0.28473 0.28903 0.29201 0.29671 0.31031 0.31204 0.31473 0.32107 0.32401 0.32879 0.33275 0.34005 0.34259 0.35132 0.35425 0.35714 0.36235 0.37461 0.37905 0.38298 0.38912 0.39367 0.39642 0.40304 0.40586 0.40683 0.41690 0.41868 0.42752 0.43745 0.44264 0.46203 0.46334 0.47784 0.48047 0.48481 0.49796 0.49957 0.50500 0.50791 0.51220 0.51821 0.53090 0.54163 0.55003 0.55702 0.57516 0.58270 0.59487 0.60409 0.60696 0.61730 0.61914 0.62746 0.64760 0.65463 0.66134 0.68747 0.69865 0.71400 0.72154 0.72751 0.75073 0.75726 0.77156 0.77882 0.79638 0.80670 0.81366 0.82961 0.83308 0.84488 0.85032 0.87144 0.88231 0.88950 0.89341 0.91227 0.92580 0.93501 0.94121 0.95442 0.95935 0.96830 0.98063 0.98634 0.98983 0.99468 1.01036 1.02715 1.02823 1.04054 1.05444 1.06043 1.06458 1.08341 1.08980 1.10322 1.10982 1.11775 1.12533 1.14148 1.15151 1.16644 1.17167 1.19397 1.19767 1.20229 1.20840 1.22019 1.22578 1.23479 1.25958 1.27265 1.29967 1.31838 1.35392 1.38715 1.42723 1.43885 1.47519 1.56103 1.74688 1.75136 1.77489 1.77857 1.85512 22.29697 22.39519 22.45570 22.46175 22.51900 22.53295 22.54547 22.55308 22.57329 22.57816 22.61592 22.62607 22.64276 22.67046 22.68671 22.70076 22.70987 22.72526 22.73801 22.74659 22.79518 41.52977 41.54169 41.55561 41.57742 41.61984 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 O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.305941 -0.267863 -0.236411 -0.274170 -0.261397 0.338584 -0.405978 0.075259 0.281502 -0.399398 -0.822140 0.295980 0.134515 -0.584192 0.516075 -0.515072 -0.026936 -0.534756 -0.536095 -0.391454 0.189724 -0.543554 -0.347673 -0.580951 0.154745 -0.204544 0.286646 0.244873 0.227129 0.219845 0.261921 0.196227 0.241418 0.268707 0.196445 0.243268 0.222048 0.232028 0.250365 0.246581 0.242874 0.266678 0.233551 0.252637 0.208783 0.238944 0.240278 0.230900 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 O O O O O C C C C C C C C C C C C C C C C C C C C C -0.305941 -0.267863 -0.236411 -0.274170 -0.261397 0.338584 -0.119332 0.075259 0.281502 -0.154525 -0.113246 0.295980 0.134515 -0.146547 0.516075 -0.246365 0.169508 0.162587 -0.285731 -0.144874 0.189724 0.199548 -0.095037 -0.133224 0.154745 0.266634 0.00000 -4.27127871e-03 1.65123846e+00 9.18677967e-01 2.77109663e+02 2.10077218e+01 2.52281097e+02 -7.35347749e+00 1.73396246e+01 1.79811752e+02 -5.2553 -0.0007 0.0001 0.0007 6.6296 10.1206 34.7374 36.6426 45.7316 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.7037 36.6189 45.7089 53.6258 68.9785 88.6361 95.7088 112.1177 119.4290 127.6603 139.8711 150.6158 153.6973 170.8472 175.4565 188.4228 205.8167 214.2265 222.6989 234.0646 239.5118 251.3111 281.7575 310.9960 340.2879 351.4473 373.2477 396.8639 404.3326 412.9890 424.3302 443.1604 461.6119 495.0772 516.3547 521.0929 560.7011 577.1237 598.8258 624.3161 636.7117 654.4670 676.0342 700.7996 715.6934 740.4215 745.6632 772.0059 787.9664 809.6758 820.4063 838.5764 851.2316 857.4673 877.9514 888.9704 894.0231 915.6202 934.6849 938.4086 946.6219 949.4302 951.2895 956.4904 969.9244 979.9485 997.9371 1019.0701 1042.6590 1058.6456 1069.1699 1072.0051 1084.6176 1105.7471 1116.3934 1120.1057 1129.6822 1135.5372 1147.1498 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