Gaussian 09 GINC-KIMIK2030 CBGUSER 000135788 EM64L-G09RevD.01 9-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 302.2221999999998 0 1 AuxInfo=1/0/N:24,22,23,17,13,20,21,18,14,15,11,8,9,6,7,10,19,16,12,4,3,5,2,1/E:(2,3)(6,7)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,17.3,18.3,19.3,23.1,24.1/rA:49O1O1NNNCCCCCCC3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s5;s5;s1s3s10;s11;s13;s4;s2s5s14;s15;s17;s18;s19;s19;s20;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15779.inp" -scrdir="/scratch/" chk=000135788.chk nprocshared=4 mem=7GB #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 000135788 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 12 16 6 7 12 8 9 15 10 11 16 8 25 26 9 27 28 29 30 31 32 12 33 34 13 35 36 14 37 38 16 39 40 17 41 42 18 43 19 44 20 21 22 45 23 46 24 47 24 48 49 1.2336 1.2219 1.4621 1.4659 1.3942 1.4701 1.4703 1.4623 1.4467 1.4436 1.3929 1.5283 1.095 1.0971 1.5298 1.097 1.0918 1.0954 1.0984 1.0983 1.0965 1.5079 1.0931 1.0938 1.5156 1.0948 1.0936 1.524 1.0973 1.0934 1.5107 1.0926 1.0945 1.5 1.0983 1.0975 1.3425 1.0864 1.4724 1.0879 1.386 1.3861 1.3949 1.0854 1.3949 1.0867 1.3948 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 8 8 9 10 10 11 3 3 3 8 8 25 3 3 3 9 9 27 4 4 4 6 6 29 4 4 4 7 7 31 5 5 5 12 12 33 5 5 5 13 13 35 1 1 3 11 11 11 14 14 37 13 13 13 16 16 39 4 4 4 17 17 41 2 2 5 15 15 18 17 17 19 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 7 12 12 9 15 15 11 16 16 8 25 26 25 26 26 9 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 3 10 10 14 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 5 14 14 18 43 43 19 44 44 20 21 21 22 45 45 23 46 46 24 47 47 24 48 48 23 49 49 114.5055 119.8847 125.3309 110.473 110.5595 110.555 121.5891 125.4287 112.6885 111.2829 110.6257 107.1607 109.7278 110.5979 107.3446 111.1222 106.9345 111.7614 110.4363 109.3119 107.1803 110.7474 111.7396 110.6147 106.5431 109.4344 107.621 110.9905 110.5605 110.0065 109.351 108.329 107.5104 105.4997 109.7092 109.0045 111.5965 109.4773 111.3613 103.1154 108.3852 110.9644 111.9124 112.2175 110.0119 124.1269 119.3101 116.5626 103.8976 109.7173 112.92 109.3395 113.0131 107.8816 103.3526 111.8639 111.4537 111.0611 108.745 110.1566 111.527 110.9239 109.4448 110.8724 107.168 106.7073 128.2792 124.6999 106.9735 123.2566 115.2196 121.4879 125.2546 119.0493 115.6938 119.3533 119.3616 121.2851 119.359 123.164 117.4626 119.3506 121.5198 119.1296 119.9998 120.0387 119.9606 120.0046 120.0116 119.9838 120.0008 120.0041 119.9951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 12 12 12 6 6 6 12 12 12 6 6 7 7 9 9 9 15 15 15 8 8 8 15 15 15 8 8 8 9 9 9 11 11 11 16 16 16 10 10 10 16 16 16 10 10 11 11 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 5 5 33 33 34 34 5 5 5 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 13 13 39 39 40 40 4 4 41 41 42 42 15 15 43 43 17 17 44 44 18 18 21 21 18 18 20 20 19 19 45 45 19 19 46 46 20 20 47 47 21 21 48 48 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 15 15 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 8 25 26 8 25 26 9 27 28 9 27 28 1 10 1 10 6 29 30 6 29 30 7 31 32 7 31 32 17 41 42 17 41 42 12 33 34 12 33 34 13 35 36 13 35 36 2 14 2 14 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 1 3 1 3 1 3 14 37 38 14 37 38 14 37 38 16 39 40 16 39 40 16 39 40 2 5 2 5 2 5 18 43 18 43 18 43 19 44 19 44 20 21 20 21 22 45 22 45 23 46 23 46 24 47 24 47 24 48 24 48 23 49 23 49 22 49 22 49 -50.8544 -173.1092 70.1724 134.8918 12.637 -104.0814 50.5011 -70.0898 172.9092 -135.607 103.802 -13.199 -0.0129 -179.7793 -173.6013 6.6323 -58.7134 -177.3237 62.796 178.5823 59.972 -59.9083 58.5674 -62.9639 178.4451 -178.7257 59.743 -58.848 -59.9968 64.1186 -178.4055 177.3467 -58.5379 58.938 -94.6944 25.6418 147.8231 91.9942 -147.6697 -25.4883 165.991 -75.243 45.6566 -19.9133 98.8528 -140.2477 -2.821 174.7415 -176.6477 0.9148 54.1562 175.8714 -68.0456 176.9286 -61.3561 54.7269 -64.8351 56.8801 172.9631 -53.6066 68.6306 -174.4792 64.8946 -172.8682 -55.978 -177.4218 -55.1846 61.7056 0.009 179.7873 -119.0805 60.6977 117.1721 -63.0496 30.2112 -86.6016 153.0224 -86.0708 157.1164 36.7403 149.6833 32.8705 -87.5055 -29.8 -149.3523 86.825 87.2763 -32.2759 -156.0986 -152.55 87.8977 -35.9249 -163.9373 18.3901 -43.8345 138.4929 77.5394 -100.1333 120.3851 -61.7673 -3.7593 174.0883 -119.8519 57.9957 179.1922 -0.2267 1.4757 -177.9431 20.0067 -159.9984 -160.5571 19.4378 -179.9876 1.427 0.0176 -178.5678 -179.9998 0.0827 -0.005 -179.9225 -0.0193 -179.6862 178.6462 -1.0207 -0.006 -179.9968 179.9135 -0.0773 0.0086 -179.9172 179.6757 -0.2501 0.0041 179.9299 179.995 -0.0792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 290 294 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= 18915 NPrTT= 95845 LenC2= 14271 LenP2D= 43871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 9.73D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 290 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00444 0.00668 0.00687 0.00778 0.00804 0.00951 0.00995 0.01032 0.01132 0.01230 0.01320 0.01661 0.01768 0.01902 0.02005 0.02075 0.02155 0.02156 0.02157 0.02158 0.02179 0.02200 0.02215 0.02245 0.02303 0.02838 0.02864 0.03396 0.03615 0.04132 0.04309 0.04604 0.04768 0.05012 0.05064 0.05265 0.05394 0.05474 0.05739 0.05830 0.06108 0.06143 0.06245 0.06647 0.06834 0.07089 0.07555 0.07944 0.08418 0.08541 0.08868 0.08938 0.09042 0.09120 0.09167 0.09925 0.09944 0.10012 0.10237 0.11107 0.12674 0.13219 0.13392 0.14833 0.15740 0.15992 0.15999 0.16000 0.16001 0.16006 0.16038 0.16513 0.17890 0.21642 0.21737 0.21847 0.21977 0.22001 0.22001 0.22498 0.23353 0.23669 0.23961 0.24619 0.25003 0.25036 0.25301 0.26253 0.28113 0.29012 0.29369 0.29499 0.30075 0.30807 0.32253 0.33308 0.33686 0.33833 0.33863 0.33892 0.33920 0.33969 0.33980 0.34017 0.34062 0.34148 0.34170 0.34197 0.34259 0.34314 0.34329 0.34452 0.34506 0.34510 0.34566 0.35038 0.35103 0.35197 0.35250 0.35267 0.35275 0.35305 0.35382 0.35903 0.36304 0.36616 0.37233 0.39020 0.42325 0.42545 0.43161 0.44912 0.46423 0.46595 0.47380 0.47839 0.49123 0.57018 0.85819 0.93301 RFO step: Lambda=-1.29775739D-07. 1 2 3 0.00151378 0.00000129 0.00000000 0.00000060 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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-0.00086 -0.00086 -0.00053 -0.00080 -0.00080 0.00010 0.00003 0.00034 0.00027 0.00039 0.00032 0.00036 0.00023 0.00047 0.00034 0.00047 0.00034 -0.00019 -0.00029 -0.00006 -0.00016 -0.00148 -0.00139 -0.00138 -0.00130 0.00001 -0.00006 -0.00007 -0.00014 0.00001 -0.00008 0.00009 0.00000 0.00003 -0.00006 0.00010 0.00001 -0.00007 -0.00006 0.00002 0.00003 -0.00001 -0.00010 0.00008 -0.00001 0.00003 0.00012 0.00002 0.00011 2.40186 2.39190 2.79902 2.79220 2.62253 2.80616 2.79721 2.80926 2.74277 2.79147 2.63096 2.90639 2.08200 2.09435 2.91740 2.09565 2.07926 2.08686 2.11688 2.11922 2.09029 2.93135 2.09833 2.09419 2.94247 2.09940 2.08182 2.93027 2.08512 2.08323 2.90152 2.08182 2.09167 2.85680 2.11694 2.09788 2.57626 2.07653 2.79245 2.08161 2.69313 2.69041 2.66225 2.07049 2.66687 2.07391 2.67708 2.07110 2.67103 2.07067 2.07027 1.98568 2.09205 2.20184 1.93302 1.97337 1.96845 2.17116 2.11984 1.99191 1.92743 1.87877 1.90348 1.94621 1.90690 1.90033 1.92557 1.90519 1.93262 1.89664 1.91341 1.88968 1.92577 1.89688 1.94249 1.91016 1.90663 1.88116 1.92407 1.95313 1.90070 1.90008 1.90132 1.88350 1.96283 1.93207 1.84616 1.90910 1.92665 1.88486 1.79721 1.92557 1.92138 1.95200 1.95854 1.90703 2.13083 2.12064 2.03160 1.82556 1.90441 1.95309 1.91670 1.97359 1.88931 1.82258 1.98756 1.96468 1.91917 1.89324 1.87472 1.95340 1.95994 1.86216 1.91553 1.90509 1.86414 2.17901 2.22882 1.87504 2.16715 2.00071 2.11524 2.22291 2.05149 2.00879 2.15079 2.07300 2.05939 2.10884 2.09258 2.08176 2.11615 2.07811 2.08893 2.10266 2.08953 2.09099 2.09528 2.09220 2.09570 2.08404 2.09861 2.10054 -0.93470 -3.06304 1.16097 2.29268 0.16433 -1.89484 0.93554 -1.14745 3.05701 -2.29820 1.90199 -0.17673 -0.04091 3.11632 -3.08524 0.07199 -1.03252 -3.12705 1.08715 3.02193 0.92740 -1.14158 1.03344 -1.08391 3.11849 -3.01833 1.14751 -0.93328 -1.17467 0.98899 3.02571 2.89845 -1.22107 0.81565 -1.16276 0.97862 3.01610 2.00534 -2.13646 -0.09898 2.88905 -1.30841 0.79768 -0.27732 1.80840 -2.36869 0.01098 3.12741 -3.10664 0.00979 0.96222 3.04873 -1.17859 3.05031 -1.14637 0.90949 -1.13139 0.95512 3.01098 -0.96776 1.18089 -3.05243 1.12041 -3.01412 -0.96426 -3.10059 -0.95194 1.09792 0.09757 -3.05957 -2.05669 1.06936 2.15488 -1.00225 0.42078 -1.62920 2.56355 -1.64654 2.58666 0.49623 2.48630 0.43632 -1.65411 -0.42200 -2.51565 1.62820 1.61954 -0.47411 -2.61345 -2.55139 1.63814 -0.50119 -2.90274 0.26495 -0.76374 2.40395 1.28171 -1.83378 2.26477 -0.89037 0.07642 -3.07872 -1.96108 1.16696 3.10804 -0.03376 -0.01916 3.12223 -0.01873 3.12097 3.12307 -0.02043 3.13616 -0.00749 -0.00355 3.13599 -3.13737 0.00294 0.00242 -3.14045 0.00238 -3.14098 -3.13717 0.00266 -0.00011 3.14122 -3.14041 0.00092 0.00002 3.14043 -3.13980 0.00060 -0.00115 -3.14155 3.14071 0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000014 0.006025 0.001514 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.792762e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 12 16 6 7 12 8 9 15 10 11 16 8 25 26 9 27 28 29 30 31 32 12 33 34 13 35 36 14 37 38 16 39 40 17 41 42 18 43 19 44 20 21 22 45 23 46 24 47 24 48 49 1.271 1.2657 1.4811 1.4776 1.3878 1.4849 1.4802 1.4865 1.4514 1.4772 1.3922 1.5381 1.1018 1.1083 1.5438 1.109 1.1003 1.1043 1.1203 1.1215 1.1062 1.5511 1.1103 1.1083 1.5571 1.1109 1.1017 1.5507 1.1034 1.1024 1.5355 1.1017 1.1069 1.5118 1.1203 1.1102 1.3633 1.0989 1.4777 1.1016 1.4251 1.4237 1.4088 1.0957 1.4113 1.0975 1.4167 1.096 1.4135 1.0958 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 8 8 9 10 10 11 3 3 3 8 8 25 3 3 3 9 9 27 4 4 4 6 6 29 4 4 4 7 7 31 5 5 5 12 12 33 5 5 5 13 13 35 1 1 3 11 11 11 14 14 37 13 13 13 16 16 39 4 4 4 17 17 41 2 2 5 15 15 18 17 17 19 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 7 12 12 9 15 15 11 16 16 8 25 26 25 26 26 9 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 3 10 10 14 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 5 14 14 18 43 43 19 44 44 20 21 21 22 45 45 23 46 46 24 47 47 24 48 48 23 49 49 113.7591 119.8702 126.1627 110.7652 113.0801 112.8048 124.3961 121.4539 114.1369 110.4334 107.6479 109.0694 111.5054 109.2556 108.877 110.3265 109.1582 110.7359 108.6555 109.6457 108.2646 110.3418 108.6773 111.2984 109.4459 109.2426 107.7807 110.2322 111.914 108.9055 108.8672 108.9385 107.9128 112.4442 110.7086 105.7796 109.4137 110.3713 107.9863 102.9756 110.3324 110.0855 111.8473 112.2069 109.2611 122.0895 121.5085 116.3959 104.605 109.1136 111.9018 109.8194 113.0749 108.2481 104.4277 113.8706 112.5777 109.9507 108.4825 107.4123 111.9159 112.3051 106.6935 109.7506 109.1497 106.8098 124.8432 127.7069 107.4319 124.1773 114.6151 121.203 127.3602 117.5436 115.0962 123.2315 118.7765 117.9919 120.8301 119.8947 119.2752 121.248 119.0664 119.6856 120.4729 119.7208 119.8062 120.0509 119.8731 120.0761 119.406 120.2419 120.352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 12 12 12 6 6 6 12 12 12 6 6 7 7 9 9 9 15 15 15 8 8 8 15 15 15 8 8 8 9 9 9 11 11 11 16 16 16 10 10 10 16 16 16 10 10 11 11 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 5 5 33 33 34 34 5 5 5 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 13 13 39 39 40 40 4 4 41 41 42 42 15 15 43 43 17 17 44 44 18 18 21 21 18 18 20 20 19 19 45 45 19 19 46 46 20 20 47 47 21 21 48 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 15 15 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 8 25 26 8 25 26 9 27 28 9 27 28 1 10 1 10 6 29 30 6 29 30 7 31 32 7 31 32 17 41 42 17 41 42 12 33 34 12 33 34 13 35 36 13 35 36 2 14 2 14 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 1 3 1 3 1 3 14 37 38 14 37 38 14 37 38 16 39 40 16 39 40 16 39 40 2 5 2 5 2 5 18 43 18 43 18 43 19 44 19 44 20 21 20 21 22 45 22 45 23 46 23 46 24 47 24 47 24 48 24 48 23 49 23 49 22 49 22 -53.5713 -175.5126 66.5046 131.3503 9.409 -108.5737 53.6377 -65.6909 175.2121 -131.6496 109.0219 -10.0752 -2.3363 178.5524 -176.7549 4.1338 -59.1366 -179.1448 62.3157 173.1175 53.1094 -65.4301 59.2015 -62.114 178.6636 -172.9026 65.7819 -53.4405 -67.3152 56.6545 173.3573 166.0126 -70.0176 46.6852 -66.5694 56.1569 172.8925 114.8206 -122.4531 -5.7174 165.4613 -75.0241 45.6445 -15.8381 103.6765 -135.6549 0.7172 179.2717 -178.0259 0.5285 55.1204 174.6644 -67.5443 174.759 -65.697 52.0943 -64.8436 54.7004 172.4917 -55.4671 67.6461 -174.9091 64.166 -172.7208 -55.276 -177.6857 -54.5725 62.8723 5.5228 -175.3604 -117.9292 61.1876 123.378 -57.5051 24.0604 -93.3991 146.8318 -94.3996 148.1409 28.3718 142.4016 24.9421 -94.827 -24.1475 -144.0899 93.3352 92.8269 -27.1154 -149.6903 -146.1533 93.9043 -28.6706 -166.3208 15.1788 -43.7788 137.7208 73.4147 -105.0857 129.741 -51.028 4.3519 -176.4171 -112.3887 66.8424 178.0881 -1.9178 -1.0945 178.8996 -0.9883 178.8982 179.0175 -1.096 179.6882 -0.426 -0.1991 179.6867 -179.7587 0.1732 0.1337 -179.9343 0.1342 -179.9616 -179.7523 0.1519 -0.0022 179.9824 -179.9338 0.0508 0.002 179.939 -179.9021 0.0349 -0.0674 -180.0043 179.948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.2221999999998 AuxInfo=1/0/N:24,22,23,17,13,20,21,18,14,15,11,8,9,6,7,10,19,16,12,4,3,5,2,1/E:(2,3)(6,7)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,17.3,18.3,19.3,23.1,24.1/rA:49O1O1NNNCCCCCCC3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s5;s5;s1s3s10;s11;s13;s4;s2s5s14;s15;s17;s18;s19;s19;s20;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.598289 0.000000 2.322766 4.689319 0.000000 4.991305 7.468154 2.864929 0.000000 2.518631 2.354164 3.649046 6.398918 0.000000 2.825529 5.699169 1.462103 2.467531 4.821975 0.000000 3.675432 5.274025 1.465941 2.472585 4.339974 2.462676 0.000000 4.095204 7.079625 2.468920 1.470106 5.929238 1.528293 2.880773 0.000000 4.712727 6.750452 2.470938 1.470347 5.555189 2.876601 1.529796 2.415619 0.000000 2.369989 2.997053 2.469356 5.094932 1.446704 3.829989 2.923918 4.828163 4.162945 0.000000 3.220014 3.545590 4.538882 7.106351 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2.160670 5.935569 2.180889 3.334613 1.120257 2.739112 4.828252 6.199502 3.670389 7.563494 8.190034 2.810010 7.152528 3.554667 4.090532 5.322042 6.081378 6.116415 7.358383 7.391676 7.944605 2.485700 3.094051 4.031742 4.126809 1.797260 0.000000 4.682880 6.737241 2.789746 2.165131 5.432641 3.334997 2.181960 2.746037 1.121509 4.089066 6.002576 3.717705 7.492418 7.787122 2.813497 6.558112 4.257170 5.180709 6.616173 7.307288 7.569210 8.704109 8.929086 9.439573 4.111626 4.042176 3.091231 2.471282 3.750864 2.567585 0.000000 5.689036 7.028822 3.426348 2.115547 6.292881 3.893985 2.171517 3.394381 1.106170 4.849249 7.170643 4.587252 8.559113 8.571402 2.663747 7.170790 3.989434 5.186311 6.527292 6.948897 7.681696 8.346342 8.969582 9.268960 4.920248 4.143524 2.458244 2.518983 4.214809 3.748252 1.801256 0.000000 3.164346 3.664518 2.797222 4.971751 2.116374 4.208376 2.942615 4.864816 3.842023 1.110300 2.885968 2.187160 4.274104 4.370974 6.137793 3.228064 7.408202 8.364499 9.701457 10.251482 10.656143 11.594226 11.957380 12.393234 4.490588 4.898751 3.803137 2.262340 5.932270 4.668329 3.518003 4.447692 0.000000 3.202919 2.354521 2.785616 5.259066 2.051772 4.191555 2.850058 5.226792 4.248132 1.108297 3.449260 2.197998 4.387600 3.977447 6.617268 2.484768 7.729079 8.835744 10.064896 10.376052 11.163708 11.675503 12.384730 12.625081 4.548484 4.500374 3.212253 2.228509 6.205436 5.395801 4.393175 4.736531 1.794727 0.000000 3.911157 4.187375 5.048417 7.451471 2.134670 6.170909 5.697815 6.934562 6.524414 3.012305 1.110943 3.860549 2.224047 3.021508 8.558071 3.040144 9.748278 10.498424 11.783630 12.447283 12.549619 13.724956 13.821503 14.376250 5.953243 6.964984 6.532581 5.148529 7.878998 6.468060 5.994919 7.245535 2.899651 3.871472 0.000000 2.448461 4.367406 4.188514 6.718050 2.124555 5.007543 5.239361 5.909092 6.104878 2.816109 1.101707 2.903811 2.221533 3.362834 7.896362 3.231881 8.892444 9.572119 10.740949 11.348097 11.481292 12.551951 12.676273 13.180548 4.547630 5.799246 6.019941 5.028065 6.717534 5.487653 5.701612 7.010056 3.112841 3.821887 1.804284 0.000000 3.766106 4.083567 5.807812 8.591649 2.898300 6.564915 6.869735 7.756698 8.014858 4.172615 2.183430 4.428749 1.103402 2.186884 9.900556 2.960605 10.791362 11.530595 12.599052 13.046504 13.389525 14.179207 14.499200 14.875837 6.005574 7.088311 7.398243 6.615977 8.468456 7.529813 7.801273 8.868759 4.828736 4.789433 3.068223 2.377039 0.000000 4.934992 4.576396 6.698121 9.375410 3.297524 7.650540 7.562198 8.669585 8.594637 4.672638 2.218270 5.332183 1.102434 2.227130 10.593361 3.367514 11.645189 12.374268 13.550363 14.119158 14.299761 15.316343 15.486628 15.971744 7.200477 8.298798 8.222924 7.098266 9.490933 8.292653 8.202172 9.367883 4.996900 5.328247 2.434412 2.819449 1.787362 0.000000 5.059287 2.791006 6.561176 9.418475 3.208391 7.562870 7.272220 8.878848 8.639942 4.522466 3.384155 5.278676 2.236291 1.101664 10.818634 2.173870 11.780809 12.718141 13.823278 14.124333 14.779839 15.295955 15.907050 16.155152 7.269177 7.857636 7.573954 6.803557 9.675017 8.858267 8.597872 9.287209 5.274457 4.611493 4.065882 4.134555 2.418825 2.842678 0.000000 5.498331 2.929676 6.703352 9.428631 2.982959 7.911345 7.200531 9.041166 8.438673 4.311145 3.017147 5.450262 2.224375 1.106871 10.734109 2.158800 11.866519 12.809039 14.034182 14.459380 14.968792 15.711556 16.185337 16.540141 7.745830 8.357108 7.658295 6.520234 9.960710 8.888106 8.232978 8.995500 4.723548 4.462706 3.207251 4.051202 3.078215 2.459984 1.780063 0.000000 6.403044 9.240656 4.621793 2.174597 7.880402 4.215710 4.285200 2.757362 2.854250 6.579151 8.293605 5.769592 9.762391 10.233109 1.120281 9.049285 2.164559 2.658537 4.135928 5.076250 4.961982 6.437690 6.352142 6.990658 4.895411 4.729872 4.783250 4.977636 2.998618 2.624063 2.742351 3.161936 6.146518 6.912851 8.353027 7.744612 9.889276 10.459220 10.977825 10.786302 0.000000 6.962758 9.109688 4.808886 2.095318 8.167311 4.576617 3.996968 3.403417 2.581101 6.749453 8.861561 6.111111 10.291154 10.503245 1.110183 9.162020 2.149250 3.201919 4.517165 5.057734 5.629491 6.446234 6.907981 7.263474 5.514780 4.759942 4.156020 4.657002 3.698758 3.754688 2.998022 2.288695 6.370832 6.795526 8.957573 8.479028 10.472119 11.077723 11.199997 11.014942 1.790779 0.000000 7.226281 9.888680 5.331869 2.745782 9.071095 4.432257 4.985871 3.381970 4.069113 7.730140 9.777397 6.681815 11.048956 11.301913 2.208408 9.983987 1.098872 2.149020 2.839094 2.836286 4.236957 4.206403 5.258471 5.252419 5.207358 4.191990 4.791307 5.969615 2.914477 4.148482 4.761464 4.169337 7.688536 7.756010 10.132631 9.233917 10.976245 11.935608 11.813825 12.008254 3.118633 2.592305 0.000000 7.879463 11.221929 6.388645 3.908145 9.807787 5.515686 6.321126 4.009482 5.041292 8.582455 10.102871 7.520829 11.501758 12.106970 2.735958 10.991103 2.112075 1.101560 2.185866 3.496450 2.642298 4.650345 4.052323 4.880342 5.953733 5.855026 6.649057 7.164400 3.530553 3.950291 5.052006 5.356013 8.276821 8.964827 10.253066 9.390160 11.464990 12.191366 12.776530 12.762229 2.377887 3.425836 3.104235 0.000000 8.867832 11.734582 7.222220 4.860894 10.968516 6.095417 7.049335 5.158757 6.240605 9.692430 11.630503 8.511768 12.821962 13.119412 4.263102 11.843413 2.809301 2.795774 2.188160 1.095666 3.440596 2.166775 3.920740 3.439442 6.660480 5.697418 6.749840 8.074111 4.350684 5.884264 6.906474 6.347133 9.746235 9.720543 12.066606 11.001364 12.622777 13.723933 13.541677 13.901148 4.956849 4.628425 2.191094 3.873636 0.000000 9.702514 13.344569 8.473893 6.137415 11.868316 7.406888 8.564890 6.007251 7.364532 10.721711 12.047807 9.538486 13.382381 14.101431 5.042513 13.063932 4.052264 2.689346 2.179362 3.436986 1.097479 3.913256 2.174907 3.439237 7.645082 7.657092 8.831822 9.457495 5.264594 5.933135 7.376914 7.693073 10.476199 11.153814 12.238860 11.230206 13.233438 14.038614 14.721841 14.816394 4.730636 5.671511 4.729027 2.361932 4.350340 0.000000 10.923559 13.958855 9.504159 7.295768 13.208710 8.253341 9.461133 7.399625 8.706643 11.998083 13.810586 10.725352 14.928676 15.280583 6.670247 14.059753 5.169702 4.722681 3.453881 2.171861 3.911767 1.095992 3.437157 2.179827 8.643196 7.797407 9.123118 10.508823 6.451466 8.057483 9.338047 8.834732 12.115692 12.045905 14.305072 13.107889 14.620896 15.828772 15.628263 16.123018 7.228627 7.046093 4.675342 5.621370 2.487975 5.009246 0.000000 11.623968 15.348436 10.498804 8.212998 13.977508 9.275934 10.649659 8.026654 9.555914 12.856231 14.177142 11.569397 15.425789 16.144056 7.204709 15.114278 5.947989 4.672304 3.458842 3.920918 2.175511 3.439275 1.095764 2.179668 9.435028 9.336246 10.765172 11.616866 7.112092 8.106790 9.703586 9.856863 12.722989 13.241187 14.464335 13.314097 15.164149 16.115834 16.673377 16.931110 7.088061 7.781319 6.287173 4.722587 5.016501 2.500562 4.346234 0.000000 12.163485 15.629348 10.941465 8.684779 14.577245 9.636277 11.033299 8.599046 10.116108 13.419375 14.970567 12.088422 16.130310 16.682418 7.850076 15.565114 6.377086 5.430058 3.953186 3.444769 3.441628 2.184152 2.182452 1.095557 9.865691 9.402764 10.895996 12.071481 7.595026 8.988068 10.526643 10.336019 13.442919 13.637096 15.394959 14.157190 15.798404 16.935898 17.090726 17.528810 8.085741 8.335728 6.276276 5.954433 4.341168 4.345992 2.513222 2.516201 0.000000 0.8004617 0.0590698 0.0578535 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= 269 269 269 269 269 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 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= 18915 NPrTT= 95845 LenC2= 13943 LenP2D= 42871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 9.96D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 264 264 264 264 264 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1051.84428972388 -1051.76030652426 0.083983199621 -1052.12963297847 -0.369326454210 -1052.22383154346 -0.094198564998 -1052.29990211200 -0.076070568534 -1052.30405479282 -0.004152680816 -1052.30465539849 -0.000600605677 -1052.30487988279 -0.000224484294 -1052.30488929526 -0.000009412474 -1052.30476970318 0.000119592082 -1052.30476833069 0.000001372491 -1052.30477041536 -0.000002084674 -1052.30477047387 -0.000000058508 -1052.30477051269 -0.000000038821 -1052.30477051740 -0.000000004705 -1052.30477051748 -0.000000000088 -1052.30477051752 -0.000000000035 -1052.30477052 17 1.048651683200e+03 -6.293552653571e+03 2.271499114778e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20002782e+00 -9.52866019e-01 1.89664924e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007007440 0.047157847 -0.006376945 0.008915761 -0.025356743 -0.055116374 -0.011959747 0.009969532 0.011365484 -0.000624126 -0.002500175 -0.008481529 -0.012736981 -0.017977577 -0.009441113 0.001948521 0.000245186 -0.003076063 -0.000898889 0.002389033 -0.003039764 -0.008223725 0.003863379 -0.012015655 -0.002243897 -0.001231938 -0.009936150 -0.017055933 0.007510532 -0.004864817 0.006773084 -0.000777654 0.009658803 0.028516909 -0.033801809 -0.000493164 -0.008107855 0.014937740 0.006399980 -0.001878244 0.010030974 0.005126013 0.010890020 -0.004670223 -0.006183847 0.000512708 0.011681295 0.039325631 -0.008852658 -0.008912468 0.001626692 0.010688666 0.007857559 0.004507230 -0.033727855 -0.020357389 0.010836517 0.009678847 0.006708772 -0.024723714 0.012927242 0.008844055 0.012495862 -0.000269037 -0.000331189 -0.011219766 0.008174817 0.003786388 0.008880652 0.012852643 0.006839933 -0.003477493 -0.005949861 0.003219134 0.001935714 0.006556766 -0.000430845 -0.007624196 0.004168003 -0.006913279 -0.006616794 -0.005492811 -0.001081726 0.003358125 0.007338011 -0.001961292 -0.000405772 -0.001990801 0.005146175 0.012905719 -0.003961077 0.002846083 0.014059486 0.003292760 -0.005727140 -0.001128830 0.000514521 -0.007153841 0.004819885 -0.002609780 -0.008203751 -0.003493925 -0.003885031 -0.004782993 0.011944521 0.005265209 0.001660545 0.005150829 0.002956547 0.003239385 -0.000254281 -0.003285047 0.001202245 0.005674272 -0.004406454 0.000364717 -0.005657394 -0.007754421 -0.003173647 -0.001290488 0.001034431 0.004071898 0.013969596 -0.003306864 -0.008668503 -0.001059705 0.001161925 -0.000844506 -0.007421666 -0.002645980 -0.000087037 0.008366239 -0.006987215 -0.003374842 -0.000256203 -0.003525785 -0.002138573 0.005631328 0.001067146 0.001135847 -0.006517415 0.004664855 0.002386380 0.004204697 0.005473244 0.003364503 -0.002070213 0.055116374 0.011073271 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1052.33425782013 -1052.33428280012 -0.000024979988 -1052.33428257789 0.000000222235 -1052.33428291727 -0.000000339386 -1052.33428294676 -0.000000029487 -1052.33428295511 -0.000000008350 -1052.33428295574 -0.000000000635 -1052.33428295577 -0.000000000028 -1052.33428295579 -0.000000000013 -1052.33428296 9 1.047072459164e+03 -6.207198678151e+03 2.229244726768e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13251 0.85921 0.96975 0.86780 1.29157 1.03394 1.05430 0.45348 0.22869 0.39804 1.13251 0.85921 0.97195 0.85442 1.26826 1.06535 1.04750 0.44881 0.35089 0.27584 1.15920 0.83109 0.82079 0.68838 0.96804 0.94870 1.16091 0.09437 0.05602 0.39810 1.15941 0.83088 0.83214 0.74743 0.89666 0.90098 1.21013 0.06596 0.02926 0.40596 1.15919 0.83109 0.82317 0.67565 0.97738 1.10133 1.00407 0.12639 0.30492 0.14352 1.17428 0.81419 0.73145 0.64266 0.80559 0.91013 0.93231 0.04538 0.15036 0.18476 1.17429 0.81418 0.73065 0.65953 0.92871 0.77931 0.93812 0.10063 0.07052 0.19648 1.17432 0.81418 0.73128 0.63303 0.92111 0.80465 0.91196 0.10689 0.06240 0.18467 1.17433 0.81419 0.73191 0.62314 0.82771 0.89378 0.91202 0.04443 0.14585 0.17759 1.17422 0.81421 0.72558 0.68056 0.80576 0.89748 0.96882 0.07245 0.15031 0.19105 1.17433 0.81428 0.73500 0.63225 0.92372 0.87703 0.82971 0.12631 0.15223 0.09550 1.17457 0.81419 0.79136 0.23459 0.86465 0.86817 0.74134 0.06365 0.03270 0.15967 1.17428 0.81428 0.72494 0.63035 0.86786 0.90372 0.89162 0.12302 0.16200 0.15688 1.17425 0.81421 0.72492 0.64993 0.89772 0.88845 0.89774 0.16294 0.16144 0.14522 1.17433 0.81414 0.73207 0.66320 0.81965 0.91748 0.90221 0.05266 0.17666 0.18443 1.17460 0.81414 0.79380 0.23633 0.85461 0.79226 0.82252 0.11201 0.13135 0.07714 1.17443 0.81401 0.75239 0.50594 0.87016 0.78483 0.92884 0.05943 0.18889 0.10467 1.17442 0.81398 0.75631 0.52359 0.88322 0.79210 0.92857 0.08537 0.20943 0.17261 1.17439 0.81397 0.75986 0.40733 0.87833 0.79922 0.91679 -0.05080 0.12958 -0.32227 1.17438 0.81402 0.75120 0.55995 0.89160 0.80090 0.92000 0.14774 0.21937 0.11753 1.17440 0.81405 0.75306 0.55118 0.88410 0.79371 0.92983 0.11172 0.20915 0.18072 1.17442 0.81411 0.75522 0.52619 0.87838 0.78805 0.93694 0.03792 0.18130 0.14116 1.17441 0.81414 0.75476 0.52943 0.88820 0.79327 0.92358 0.10756 0.21229 0.03848 1.17442 0.81416 0.75610 0.52959 0.89548 0.79385 0.91087 0.16175 0.21623 -0.00948 0.50549 0.23513 0.51139 0.26232 0.51059 0.25645 0.51773 0.25065 0.51311 0.25191 0.50960 0.30008 0.50944 0.31107 0.51456 0.26999 0.50990 0.25701 0.50075 0.22005 0.51507 0.27550 0.51092 0.21961 0.51350 0.24173 0.51410 0.26323 0.50975 0.23919 0.50867 0.25363 0.51124 0.29434 0.51125 0.27491 0.51513 0.24435 0.51571 0.26139 0.51771 0.25626 0.51622 0.25609 0.51603 0.25812 0.51613 0.25693 0.51569 0.25425 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.289291 -0.274730 -0.125590 -0.078814 -0.146715 -0.391119 -0.392406 -0.344494 -0.344938 -0.480449 -0.360364 0.255127 -0.448953 -0.516823 -0.436839 0.191222 -0.183583 -0.339602 0.493601 -0.396676 -0.401909 -0.233689 -0.236120 -0.242983 0.259378 0.226294 0.232962 0.231623 0.234978 0.190323 0.179490 0.215455 0.233089 0.279205 0.209428 0.269475 0.244767 0.222673 0.251059 0.237702 0.194425 0.213831 0.240517 0.222900 0.226027 0.227688 0.225852 0.226939 0.230055 0.00000 1.21608323e+00 -6.04796717e-01 1.49480719e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0910 -1.5372 3.7994 5.1335 -146.3619 -143.8691 -139.4830 1.2404 -22.6752 -2.6044 -3.1239 -0.6311 3.7550 1.2404 -22.6752 -2.6044 111.9092 -6.1106 -11.2308 -2.7180 140.0141 134.8989 64.5017 14.7554 -4.8191 18.6162 -20933.8584 -1207.1654 -782.7415 55.3962 -870.2543 -16.6698 -47.6311 71.2750 -56.1168 -3964.4694 -3733.6275 -345.4815 -106.5210 50.1583 -16.9694 0 -1052.334283 5.735E-9 2.514E-5 -2.3225478,-0.4691971,2.7917448,0.9222109,-16.8584609,-1.9363084 C01 [X(C19H25N3O2)] 1.2160832 -0.6047967 1.4948072 @ 0.000010471 0.000037448 0.000003186 -0.000012674 0.000045647 0.000017330 -0.000048829 0.000012978 -0.000022649 -0.000020492 0.000002228 -0.000051804 0.000033449 0.000022696 -0.000018531 0.000069277 0.000066613 0.000025640 -0.000013622 -0.000036937 -0.000034694 0.000007113 0.000002845 0.000030299 -0.000016017 -0.000013059 0.000053131 -0.000005226 -0.000002849 -0.000086112 -0.000019383 0.000049152 0.000047435 0.000056657 -0.000096375 -0.000001265 0.000000852 -0.000036500 0.000015072 0.000033076 0.000002396 -0.000041745 0.000052584 -0.000008092 0.000052925 -0.000041593 -0.000041689 0.000016545 -0.000044273 -0.000013974 -0.000031187 0.000014731 -0.000002699 -0.000004067 0.000040016 0.000026688 -0.000002519 -0.000033938 -0.000023385 0.000021283 -0.000029444 -0.000019671 0.000008522 -0.000003930 0.000003551 -0.000002507 0.000003089 -0.000001235 -0.000000651 0.000001999 0.000005677 0.000006972 0.000001646 -0.000019309 -0.000002724 -0.000014587 -0.000005693 0.000012292 -0.000022142 0.000013195 0.000014014 0.000019432 0.000010413 0.000016425 -0.000021578 0.000005550 0.000000763 0.000002417 -0.000012171 -0.000030182 0.000010486 0.000002080 -0.000037576 -0.000006534 0.000020619 -0.000010083 0.000012500 -0.000000924 0.000041612 -0.000006782 0.000024869 0.000028651 -0.000020376 -0.000015658 -0.000022225 -0.000022131 -0.000026334 -0.000010983 -0.000006692 -0.000003830 0.000004643 0.000010644 0.000006975 -0.000007626 -0.000006502 -0.000004143 0.000011389 0.000016943 0.000003415 0.000015192 -0.000011626 -0.000009797 -0.000032381 0.000002594 0.000017362 0.000006827 0.000012308 0.000010898 0.000014311 0.000001248 -0.000005645 -0.000008362 0.000013496 0.000010948 -0.000004909 0.000006149 0.000000037 -0.000008599 0.000002713 0.000004094 0.000008417 -0.000002068 -0.000002666 -0.000004645 -0.000005450 -0.000005735 0.000005150 302.2221999999998 AuxInfo=1/0/N:24,22,23,17,13,20,21,18,14,15,11,8,9,6,7,10,19,16,12,4,3,5,2,1/E:(2,3)(6,7)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,17.3,18.3,19.3,23.1,24.1/rA:49O1O1NNNCCCCCCC3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s5;s5;s1s3s10;s11;s13;s4;s2s5s14;s15;s17;s18;s19;s19;s20;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000135788 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C19H25N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2221999999998 0 1 AuxInfo=1/0/N:24,22,23,17,13,20,21,18,14,15,11,8,9,6,7,10,19,16,12,4,3,5,2,1/E:(2,3)(6,7)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,17.3,18.3,19.3,23.1,24.1/rA:49O1O1NNNCCCCCCC3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s5;s5;s1s3s10;s11;s13;s4;s2s5s14;s15;s17;s18;s19;s19;s20;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16586.inp" -scrdir="/scratch/" chk=000135788-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 000135788 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000251 0.000060 0.091605 0.024741 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.636895e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1878.5472070262 290 676 290 88 88 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 0 302.2221999999998 AuxInfo=1/0/N:24,22,23,17,13,20,21,18,14,15,11,8,9,6,7,10,19,16,12,4,3,5,2,1/E:(2,3)(6,7)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,17.3,18.3,19.3,23.1,24.1/rA:49O1O1NNNCCCCCCC3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s5;s5;s1s3s10;s11;s13;s4;s2s5s14;s15;s17;s18;s19;s19;s20;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.383679 0.000000 2.327166 4.873377 0.000000 4.963028 7.518786 2.875148 0.000000 2.783916 2.356678 3.752317 6.488108 0.000000 2.808778 6.100595 1.481101 2.481640 4.977716 0.000000 3.709617 5.132203 1.477554 2.480887 4.394545 2.477945 0.000000 4.034760 7.350817 2.479890 1.484944 6.059354 1.538052 2.901878 0.000000 4.699160 6.586061 2.480181 1.480174 5.600116 2.901954 1.543819 2.440187 0.000000 2.466206 2.879679 2.499234 5.119757 1.451403 3.882328 2.957297 4.860299 4.172834 0.000000 3.079813 3.618124 4.551732 7.177191 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1.363285 0.000000 8.887326 12.216125 7.402509 4.913172 11.051617 6.275193 7.363780 4.993898 6.286513 9.815158 11.473711 8.612617 12.764945 13.284285 3.943112 12.115117 2.547011 1.477743 0.000000 9.300478 12.432672 7.771611 5.366343 11.497078 6.588787 7.692483 5.519049 6.779019 10.248403 12.044870 9.021649 13.263040 13.671081 4.599021 12.449955 3.088000 2.554027 1.425149 0.000000 9.764686 13.320494 8.459133 6.063990 11.996170 7.311711 8.519823 5.989445 7.392842 10.816485 12.281055 9.588686 13.578147 14.217071 5.029964 13.125119 3.791794 2.497256 1.423715 2.441849 0.000000 10.466333 13.672068 9.055902 6.749338 12.761483 7.806746 9.039627 6.811484 8.174418 11.547654 13.285197 10.271556 14.457709 14.888207 6.004080 13.693425 4.493891 3.837425 2.464503 1.408821 2.815779 0.000000 10.884960 14.488021 9.656570 7.320661 13.216777 8.430187 9.757475 7.202401 8.694328 12.058614 13.503466 10.777081 14.751049 15.394876 6.344583 14.313915 5.008542 3.805206 2.470465 2.825167 1.411266 2.443586 0.000000 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2.176311 2.469673 4.970103 2.694236 6.240746 6.096910 4.635091 4.667666 5.874389 7.035608 8.342520 8.716158 9.472675 10.078826 10.743763 11.023052 4.216476 3.788876 1.790393 0.000000 4.731500 8.240997 3.429091 2.115408 6.993821 2.171665 3.893150 1.104347 3.389862 5.855548 7.434421 4.520413 8.654717 9.161392 2.666435 8.044874 2.640603 3.221254 4.163332 4.631399 5.144038 5.856758 6.274737 6.586081 2.567262 2.465428 4.129968 4.926241 0.000000 3.984799 7.530309 2.793013 2.160671 5.935569 2.180890 3.334613 1.120256 2.739111 4.828252 6.199503 3.670389 7.563493 8.190034 2.810010 7.152528 3.554667 4.090533 5.322041 6.081378 6.116414 7.358383 7.391676 7.944605 2.485700 3.094051 4.031742 4.126809 1.797260 0.000000 4.682880 6.737240 2.789746 2.165131 5.432640 3.334996 2.181960 2.746036 1.121509 4.089067 6.002576 3.717705 7.492417 7.787122 2.813497 6.558112 4.257169 5.180709 6.616173 7.307288 7.569210 8.704109 8.929087 9.439572 4.111626 4.042176 3.091230 2.471282 3.750864 2.567585 0.000000 5.689036 7.028822 3.426348 2.115547 6.292880 3.893985 2.171517 3.394380 1.106171 4.849250 7.170644 4.587253 8.559113 8.571403 2.663746 7.170791 3.989434 5.186311 6.527291 6.948897 7.681695 8.346341 8.969582 9.268959 4.920248 4.143525 2.458244 2.518983 4.214809 3.748252 1.801257 0.000000 3.164347 3.664518 2.797223 4.971752 2.116373 4.208377 2.942615 4.864816 3.842023 1.110301 2.885969 2.187161 4.274104 4.370975 6.137794 3.228064 7.408203 8.364499 9.701457 10.251482 10.656143 11.594226 11.957381 12.393234 4.490588 4.898751 3.803137 2.262340 5.932271 4.668330 3.518003 4.447692 0.000000 3.202919 2.354521 2.785617 5.259067 2.051771 4.191555 2.850058 5.226792 4.248132 1.108297 3.449260 2.197998 4.387599 3.977447 6.617269 2.484768 7.729079 8.835745 10.064895 10.376052 11.163709 11.675504 12.384730 12.625081 4.548485 4.500375 3.212253 2.228510 6.205437 5.395801 4.393175 4.736532 1.794727 0.000000 3.911157 4.187374 5.048417 7.451471 2.134670 6.170909 5.697814 6.934562 6.524413 3.012305 1.110942 3.860549 2.224047 3.021508 8.558071 3.040144 9.748277 10.498424 11.783629 12.447283 12.549619 13.724956 13.821503 14.376249 5.953243 6.964984 6.532580 5.148529 7.878997 6.468060 5.994918 7.245535 2.899650 3.871471 0.000000 2.448462 4.367405 4.188515 6.718051 2.124556 5.007544 5.239361 5.909093 6.104878 2.816109 1.101707 2.903811 2.221532 3.362834 7.896363 3.231881 8.892444 9.572119 10.740949 11.348098 11.481292 12.551952 12.676274 13.180548 4.547630 5.799247 6.019941 5.028065 6.717534 5.487653 5.701612 7.010056 3.112841 3.821887 1.804283 0.000000 3.766106 4.083566 5.807812 8.591650 2.898301 6.564916 6.869735 7.756698 8.014858 4.172615 2.183431 4.428749 1.103402 2.186884 9.900557 2.960605 10.791362 11.530596 12.599052 13.046504 13.389525 14.179207 14.499201 14.875836 6.005574 7.088311 7.398243 6.615977 8.468456 7.529814 7.801273 8.868760 4.828736 4.789433 3.068224 2.377039 0.000000 4.934992 4.576397 6.698122 9.375410 3.297525 7.650541 7.562198 8.669586 8.594637 4.672638 2.218270 5.332183 1.102435 2.227130 10.593361 3.367515 11.645189 12.374269 13.550363 14.119158 14.299761 15.316343 15.486629 15.971744 7.200477 8.298798 8.222924 7.098266 9.490933 8.292654 8.202172 9.367883 4.996900 5.328247 2.434413 2.819449 1.787362 0.000000 5.059287 2.791006 6.561177 9.418476 3.208392 7.562871 7.272220 8.878848 8.639943 4.522466 3.384155 5.278676 2.236290 1.101663 10.818635 2.173871 11.780809 12.718142 13.823278 14.124334 14.779839 15.295955 15.907050 16.155151 7.269177 7.857637 7.573955 6.803557 9.675017 8.858267 8.597872 9.287210 5.274457 4.611493 4.065882 4.134555 2.418824 2.842678 0.000000 5.498330 2.929676 6.703352 9.428631 2.982959 7.911345 7.200531 9.041166 8.438673 4.311145 3.017146 5.450262 2.224375 1.106871 10.734110 2.158801 11.866519 12.809039 14.034181 14.459380 14.968792 15.711556 16.185337 16.540141 7.745830 8.357108 7.658295 6.520235 9.960710 8.888106 8.232978 8.995501 4.723548 4.462706 3.207250 4.051201 3.078214 2.459984 1.780063 0.000000 6.403044 9.240656 4.621793 2.174597 7.880402 4.215710 4.285200 2.757362 2.854250 6.579152 8.293606 5.769593 9.762391 10.233110 1.120281 9.049285 2.164558 2.658536 4.135927 5.076250 4.961981 6.437690 6.352142 6.990657 4.895411 4.729873 4.783250 4.977636 2.998618 2.624063 2.742352 3.161936 6.146519 6.912852 8.353027 7.744613 9.889277 10.459220 10.977825 10.786302 0.000000 6.962758 9.109687 4.808886 2.095317 8.167310 4.576617 3.996968 3.403416 2.581101 6.749453 8.861561 6.111111 10.291154 10.503245 1.110183 9.162019 2.149250 3.201920 4.517165 5.057734 5.629492 6.446234 6.907982 7.263475 5.514780 4.759942 4.156020 4.657002 3.698758 3.754687 2.998022 2.288695 6.370832 6.795526 8.957572 8.479028 10.472119 11.077722 11.199997 11.014942 1.790779 0.000000 7.226281 9.888680 5.331869 2.745781 9.071095 4.432257 4.985872 3.381970 4.069113 7.730140 9.777397 6.681815 11.048956 11.301913 2.208407 9.983988 1.098871 2.149019 2.839093 2.836285 4.236957 4.206402 5.258471 5.252418 5.207358 4.191991 4.791308 5.969615 2.914477 4.148482 4.761464 4.169337 7.688537 7.756011 10.132631 9.233918 10.976246 11.935609 11.813825 12.008255 3.118632 2.592306 0.000000 7.879463 11.221928 6.388644 3.908145 9.807786 5.515686 6.321125 4.009482 5.041291 8.582455 10.102871 7.520829 11.501757 12.106969 2.735957 10.991103 2.112074 1.101560 2.185865 3.496450 2.642298 4.650344 4.052324 4.880342 5.953733 5.855026 6.649056 7.164400 3.530553 3.950290 5.052005 5.356012 8.276820 8.964826 10.253065 9.390160 11.464990 12.191366 12.776529 12.762228 2.377886 3.425836 3.104233 0.000000 8.867832 11.734582 7.222220 4.860893 10.968516 6.095417 7.049335 5.158757 6.240605 9.692431 11.630504 8.511768 12.821962 13.119413 4.263101 11.843413 2.809301 2.795774 2.188161 1.095667 3.440596 2.166775 3.920741 3.439442 6.660480 5.697418 6.749840 8.074111 4.350684 5.884264 6.906474 6.347133 9.746235 9.720543 12.066606 11.001365 12.622777 13.723933 13.541677 13.901148 4.956849 4.628425 2.191094 3.873636 0.000000 9.702515 13.344568 8.473893 6.137415 11.868316 7.406887 8.564890 6.007251 7.364532 10.721711 12.047807 9.538486 13.382381 14.101431 5.042514 13.063932 4.052264 2.689345 2.179362 3.436986 1.097479 3.913256 2.174907 3.439237 7.645082 7.657092 8.831822 9.457495 5.264593 5.933134 7.376914 7.693073 10.476199 11.153814 12.238860 11.230206 13.233438 14.038614 14.721841 14.816394 4.730635 5.671512 4.729026 2.361933 4.350341 0.000000 10.923559 13.958855 9.504158 7.295767 13.208709 8.253341 9.461133 7.399624 8.706643 11.998083 13.810586 10.725352 14.928675 15.280583 6.670246 14.059753 5.169702 4.722680 3.453881 2.171861 3.911767 1.095992 3.437158 2.179827 8.643196 7.797407 9.123118 10.508822 6.451466 8.057482 9.338046 8.834731 12.115692 12.045905 14.305072 13.107889 14.620896 15.828772 15.628263 16.123018 7.228627 7.046093 4.675341 5.621369 2.487975 5.009246 0.000000 11.623969 15.348436 10.498804 8.212999 13.977508 9.275934 10.649660 8.026654 9.555914 12.856231 14.177143 11.569398 15.425789 16.144056 7.204710 15.114278 5.947990 4.672304 3.458842 3.920918 2.175511 3.439275 1.095764 2.179668 9.435028 9.336247 10.765172 11.616866 7.112092 8.106790 9.703586 9.856863 12.722990 13.241188 14.464336 13.314098 15.164149 16.115835 16.673378 16.931110 7.088061 7.781320 6.287173 4.722588 5.016502 2.500563 4.346234 0.000000 12.163486 15.629348 10.941465 8.684780 14.577245 9.636277 11.033300 8.599047 10.116109 13.419376 14.970568 12.088423 16.130310 16.682419 7.850076 15.565115 6.377086 5.430058 3.953187 3.444770 3.441629 2.184152 2.182452 1.095558 9.865692 9.402764 10.895997 12.071481 7.595027 8.988069 10.526643 10.336019 13.442920 13.637096 15.394959 14.157191 15.798405 16.935899 17.090727 17.528810 8.085741 8.335729 6.276276 5.954434 4.341169 4.345992 2.513222 2.516201 0.000000 C19H25N3O2 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 0 302.2221999999998 AuxInfo=1/0/N:24,22,23,17,13,20,21,18,14,15,11,8,9,6,7,10,19,16,12,4,3,5,2,1/E:(2,3)(6,7)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,17.3,18.3,19.3,23.1,24.1/rA:49O1O1NNNCCCCCCC3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s5;s5;s1s3s10;s11;s13;s4;s2s5s14;s15;s17;s18;s19;s19;s20;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8004617 0.0590698 0.0578535 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= 18915 NPrTT= 95845 LenC2= 13943 LenP2D= 42871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 9.96D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 264 264 264 264 265 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1051.90153128534 -1051.74557413132 0.155957154027 -1052.17380954517 -0.428235413856 -1052.23313782457 -0.059328279399 -1052.32595021384 -0.092812389274 -1052.33317940534 -0.007229191494 -1052.33396420410 -0.000784798757 -1052.33424142672 -0.000277222626 -1052.33425749035 -0.000016063631 -1052.33428715227 -0.000029661915 -1052.33428490185 0.000002250417 -1052.33428807827 -0.000003176417 -1052.33428803503 0.000000043241 -1052.33428810125 -0.000000066226 -1052.33428810975 -0.000000008500 -1052.33428810977 -0.000000000015 -1052.33428810984 -0.000000000070 -1052.33428810986 -0.000000000020 -1052.33428811 18 1.047072437815e+03 -6.207198495201e+03 2.229244562251e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825962. IVT= 274912 IEndB= 274912 NGot= 939524096 MDV= 49019075 LenX= 49019075 LenY= 48934534 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902565569. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 5.17D+02 1.52D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 1.28D+02 2.73D+00. 147 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 3.68D-01 5.36D-02. 147 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 1.35D-04 1.00D-03. 83 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 2.06D-08 2.06D-05. 5 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 2.02D-12 9.08D-08. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 7.31D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 679 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.633 -31.949 189.385 8.123 12.100 189.837 491.472 -81.457 364.260 8.276 48.071 370.669 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4845.100S Sun Jul 9 17:50:44 2017 -18.73085 -18.72154 -14.03505 -14.02429 -14.00265 -9.99963 -9.98523 -9.94661 -9.94416 -9.93666 -9.93486 -9.93008 -9.92907 -9.92661 -9.92206 -9.91271 -9.91107 -9.91071 -9.91032 -9.91005 -9.90969 -9.90940 -9.90260 -9.90058 -0.94750 -0.93415 -0.87495 -0.85742 -0.83838 -0.78310 -0.73292 -0.72946 -0.70956 -0.69174 -0.67881 -0.66431 -0.64398 -0.64115 -0.60548 -0.59611 -0.55990 -0.55069 -0.54563 -0.53847 -0.50256 -0.50016 -0.48063 -0.46766 -0.46570 -0.44188 -0.43641 -0.43393 -0.42919 -0.42281 -0.41814 -0.41548 -0.40908 -0.40551 -0.39080 -0.38705 -0.37685 -0.37152 -0.37004 -0.36831 -0.36096 -0.35294 -0.34407 -0.34122 -0.33605 -0.32953 -0.32652 -0.32513 -0.32433 -0.31805 -0.31404 -0.30966 -0.30656 -0.30251 -0.29940 -0.28148 -0.26908 -0.23073 -0.21041 -0.20843 -0.20261 -0.19288 -0.19229 -0.17922 -0.07157 -0.04122 -0.02303 -0.00889 0.00798 0.06590 0.07010 0.07602 0.07850 0.09008 0.09198 0.09581 0.09626 0.10150 0.10429 0.10456 0.11048 0.11376 0.12244 0.12874 0.12970 0.13004 0.13343 0.13675 0.13733 0.14226 0.14815 0.15523 0.15618 0.16087 0.16614 0.16745 0.17402 0.17646 0.18202 0.18822 0.19256 0.19619 0.20186 0.20622 0.21085 0.21321 0.21778 0.21960 0.22349 0.23255 0.23432 0.24106 0.24935 0.25147 0.25923 0.26136 0.26529 0.26880 0.27331 0.28208 0.28749 0.29203 0.29238 0.30353 0.31491 0.31720 0.32047 0.32516 0.32785 0.32934 0.33841 0.33892 0.34400 0.34970 0.35568 0.36046 0.36320 0.36790 0.37022 0.37956 0.38497 0.38590 0.39137 0.39414 0.40649 0.40745 0.40916 0.41200 0.42189 0.42288 0.42953 0.43110 0.44392 0.44578 0.44935 0.45913 0.46925 0.47732 0.48198 0.49003 0.49451 0.50192 0.50398 0.51767 0.53113 0.53750 0.55559 0.55699 0.56037 0.57361 0.57707 0.60517 0.61927 0.63523 0.64656 0.66019 0.66279 0.68390 0.69701 0.70704 0.71275 0.73398 0.75296 0.76901 0.78339 0.79908 0.80420 0.82936 0.83299 0.84284 0.84598 0.85389 0.87379 0.88637 0.89270 0.91041 0.91602 0.92280 0.92752 0.93977 0.94903 0.95333 0.96717 0.97094 0.97659 0.98987 1.00333 1.00816 1.02928 1.03854 1.05045 1.06605 1.06787 1.08142 1.08330 1.08933 1.11423 1.11969 1.12792 1.14231 1.14897 1.16374 1.17436 1.17820 1.20108 1.20880 1.22250 1.25001 1.25482 1.28746 1.30631 1.32537 1.36164 1.40768 1.43347 1.47194 1.48463 1.50560 1.52228 1.54724 1.66789 1.71346 22.30121 22.40167 22.43486 22.47321 22.50322 22.53662 22.54986 22.55252 22.56199 22.59153 22.60028 22.61837 22.62284 22.65649 22.66170 22.66561 22.68565 22.74613 22.77412 31.49850 31.51031 31.52532 41.55733 41.57507 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.289397 -0.274703 -0.125610 -0.078787 -0.146421 -0.391125 -0.392573 -0.344545 -0.344958 -0.480626 -0.360508 0.255371 -0.449013 -0.516761 -0.436648 0.191063 -0.183592 -0.339545 0.493542 -0.396709 -0.401867 -0.233656 -0.236139 -0.242971 0.259360 0.226313 0.232980 0.231686 0.234973 0.190365 0.179468 0.215466 0.233136 0.279238 0.209473 0.269458 0.244769 0.222673 0.251042 0.237712 0.194392 0.213789 0.240489 0.222860 0.226025 0.227661 0.225839 0.226950 0.230057 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 O O N N N C C C C C C C C C C C C C C C C C C C -0.289397 -0.274703 -0.125610 -0.078787 -0.146421 0.094548 0.072092 0.080793 0.049976 0.031749 0.118423 0.255371 0.018430 -0.028006 -0.028467 0.191063 0.056897 -0.116685 0.493542 -0.170684 -0.174206 -0.007817 -0.009189 -0.012914 0.00000 1.19565246e+00 2.05103304e-01 -1.61466240e+00 3.45632750e+02 -3.19492735e+01 1.89384682e+02 8.12315262e+00 1.20998494e+01 1.89837401e+02 -4.4688 -2.0148 -0.0008 -0.0007 0.0004 6.9983 15.2464 19.5601 22.1741 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 7.9506 18.7259 22.0712 31.7885 43.3815 56.6993 74.0770 86.9751 98.0584 122.1589 135.4686 150.0305 161.1354 193.0576 230.4481 243.4217 254.0024 276.6950 290.8622 299.8190 320.0143 347.8949 372.3112 400.6262 403.4565 425.2744 462.4542 483.9581 492.4467 520.8844 543.4008 553.1714 569.5476 606.6710 616.4954 617.2467 639.0107 657.5467 696.6254 736.7040 746.2339 770.5381 790.7486 817.8678 836.9615 845.8016 850.7569 859.4865 891.8441 909.3775 922.3936 926.1204 936.1454 953.1737 976.9566 985.9148 988.2035 995.1642 998.6423 999.7154 1027.5515 1036.9664 1041.5191 1051.6231 1057.1018 1076.6846 1078.4138 1087.5416 1104.6372 1132.1168 1142.1854 1157.7546 1172.5366 1179.1159 1190.6882 1192.5939 1196.7320 1201.9670 1213.5706 1221.4316 1228.6645 1235.7410 1266.5168 1277.3650 1282.6897 1286.6078 1291.5929 1297.5454 1304.1027 1319.4735 1328.1397 1332.0318 1340.6314 1345.4244 1356.3368 1360.9817 1382.0725 1391.0317 1414.1483 1417.4654 1440.5860 1446.3223 1453.7500 1454.7377 1461.9377 1464.1653 1467.9981 1473.8999 1474.8833 1485.8677 1489.5580 1584.8910 1592.3675 1612.5298 1636.6842 1667.2323 2839.9325 2851.0842 2863.3208 2948.9313 2952.4863 2978.2551 2978.9974 2986.3161 3007.7846 3019.8236 3028.2129 3030.1560 3049.4942 3072.5588 3074.1542 3085.7924 3094.6200 3100.5928 3100.8837 3107.6014 3116.9830 3125.7657 3138.4990 3148.8718 3165.3050 4.7523 4.9283 4.6461 4.8065 4.2658 5.7174 3.5562 3.8146 6.2900 4.1043 3.3084 2.2343 2.6378 2.5545 3.1695 3.3226 2.9321 2.7693 2.7571 3.0481 3.0914 4.7513 2.8428 2.1494 2.7772 4.0111 2.8174 3.1183 3.9389 3.7766 2.8291 3.0698 3.7688 3.4594 6.3175 3.5263 2.9228 4.7374 1.7701 3.0402 2.1198 2.2337 3.7446 2.8471 1.5713 1.4423 2.1584 1.7809 1.5323 2.8122 1.5468 2.2551 2.5027 2.3151 1.3869 1.1908 5.5288 2.3488 1.8967 1.3967 2.1382 2.0015 2.4926 1.7692 3.1569 1.9270 1.8061 2.2437 2.3928 2.5207 3.1138 1.2853 1.0668 1.7137 1.1291 1.3168 1.1936 1.7416 1.3890 1.7878 1.4126 2.1550 1.5210 1.3329 1.3508 1.7430 1.3899 1.8000 1.5797 1.4286 1.3165 1.3218 1.3421 1.4328 1.4731 1.3233 2.6420 2.2621 2.2368 2.3565 2.2563 1.2010 1.0909 1.0989 1.0776 1.0813 1.1073 1.1028 1.0954 2.3112 1.1095 5.7978 7.6119 6.0065 9.9113 6.1562 1.0704 1.0707 1.0690 1.0656 1.0648 1.0840 1.0722 1.0668 1.0656 1.0976 1.0622 1.0887 1.0892 1.0942 1.0901 1.0984 1.0955 1.1034 1.0934 1.0893 1.0871 1.0858 1.0911 1.0960 1.1015 0.0002 0.0010 0.0013 0.0029 0.0047 0.0108 0.0115 0.0170 0.0356 0.0361 0.0358 0.0296 0.0404 0.0561 0.0992 0.1160 0.1115 0.1249 0.1374 0.1614 0.1865 0.3388 0.2322 0.2033 0.2663 0.4274 0.3550 0.4303 0.5628 0.6037 0.4922 0.5535 0.7203 0.7502 1.4147 0.7916 0.7032 1.2068 0.5061 0.9722 0.6955 0.7814 1.3795 1.1221 0.6485 0.6079 0.9204 0.7751 0.7181 1.3702 0.7754 1.1396 1.2923 1.2393 0.7799 0.6820 3.1811 1.3705 1.1145 0.8225 1.3301 1.2680 1.5931 1.1528 2.0784 1.3162 1.2376 1.5635 1.7202 1.9035 2.3934 1.0150 0.8642 1.4038 0.9432 1.1035 1.0072 1.4824 1.2053 1.5715 1.2564 1.9389 1.4375 1.2813 1.3094 1.7000 1.3661 1.7855 1.5829 1.4654 1.3682 1.3818 1.4212 1.5281 1.5966 1.4442 2.9733 2.5789 2.6355 2.7896 2.7588 1.4802 1.3583 1.3702 1.3570 1.3658 1.4060 1.4115 1.4039 3.0064 1.4504 8.5805 11.3719 9.2021 15.6427 10.0822 5.0865 5.1278 5.1638 5.4597 5.4690 5.6649 5.6062 5.6055 5.6799 5.8972 5.7388 5.8896 5.9678 6.0863 6.0695 6.1622 6.1815 6.2498 6.1942 6.1982 6.2229 6.2504 6.3325 6.4026 6.5023 0.5768 0.4154 0.2762 2.1590 0.1703 2.4942 4.8245 0.5933 1.5040 3.1671 1.9818 3.0625 1.7100 2.7030 6.2620 2.9832 1.5925 1.1527 19.5529 9.8053 5.1256 9.2353 1.7758 0.9911 0.0461 0.2323 2.9254 5.0745 14.8850 0.1744 3.7833 1.6868 14.3105 4.7728 0.0963 2.4182 12.6763 6.8279 40.9013 8.4120 35.6806 34.9357 3.0837 0.7089 0.5403 0.1463 12.9125 1.8785 4.9363 9.4107 1.1131 7.8537 3.9660 8.6163 0.6217 56.1473 0.4630 98.9085 20.0618 6.2244 2.4698 14.3876 20.7969 1.4335 7.2760 7.4451 1.5932 7.3777 0.9538 96.3523 9.9212 9.6060 0.3653 5.8359 0.1864 13.3798 21.8012 55.4485 130.7071 3.2304 130.3152 5.9583 9.4669 2.7368 24.5045 98.7563 11.2628 14.5187 23.6089 4.1527 21.8385 4.4133 14.7231 1.8560 9.7932 3.8593 1.0076 16.5464 62.7968 92.2199 8.8573 71.1505 1.9613 3.7673 10.7790 1.0934 31.7011 3.8388 10.1631 17.7825 3.4839 2.1351 328.1294 5.7423 299.4120 1.1791 52.2199 48.7476 156.8213 51.3052 92.0010 41.5382 11.0665 42.8058 21.8607 14.5752 31.5086 45.9840 26.0048 11.5539 18.2159 11.7003 6.8963 28.1840 28.5868 20.2383 12.6929 0.9444 10.7118 43.6360 26.4080 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.03 0.11 -0.11 -0.01 -0.10 0.00 0.05 0.12 0.00 0.04 0.07 0.03 -0.01 -0.02 0.01 0.06 0.13 0.00 0.04 0.09 0.00 0.04 0.11 -0.01 0.03 0.07 0.02 0.01 0.04 0.11 -0.03 -0.03 0.01 0.03 0.09 0.09 -0.05 -0.11 0.01 -0.05 -0.16 -0.02 0.01 0.03 -0.03 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