Gaussian 09 GINC-KIMIK2070 CBGUSER 000161885 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 320.2109999999998 0 1 AuxInfo=1/0/N:24,23,21,15,17,19,13,20,18,11,22,14,12,10,16,6,7,8,9,25,3,1,2,4,5/CRV:4.3,7.3,12.3,13.3,15.3,20.3,21.1,25.1/rA:57OOO1OO1CCCCCCC3C3C3C3C3CCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s2s7;s8s9;s6;s7;s11;s12;s13;s3s14;s15;s16;s18;s17;s19;s20;s21;s23;s4s5s22;s6;s7;s8;s9;s10;s10;s11;s11;s12;s1;s2;s13;s14;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18598.inp" -scrdir="/scratch/" chk=000161885.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000161885 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R53 R54 R55 R56 R57 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 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 8 35 9 36 16 25 57 25 7 8 11 26 9 12 27 10 28 10 29 30 31 13 32 33 14 34 15 37 16 38 17 39 18 20 40 41 19 42 43 21 44 45 22 46 47 23 48 49 25 50 51 24 52 53 54 55 56 1.4226 0.9724 1.4222 0.9723 1.2291 1.3585 0.981 1.2234 1.5385 1.5318 1.5242 1.1002 1.5402 1.4937 1.0999 1.5284 1.0947 1.5372 1.0965 1.0967 1.0947 1.5033 1.0979 1.0979 1.339 1.0876 1.3417 1.0888 1.49 1.0844 1.501 1.0868 1.5157 1.535 1.0972 1.0961 1.5264 1.0959 1.0961 1.5311 1.0975 1.0976 1.5318 1.0971 1.0969 1.529 1.0968 1.0967 1.5133 1.0957 1.0958 1.5204 1.0962 1.0962 1.0948 1.0944 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 8 9 25 7 7 7 8 8 11 6 6 6 9 9 12 1 1 1 6 6 10 2 2 2 7 7 10 8 8 8 9 9 30 6 6 6 13 13 32 7 7 14 11 11 15 12 12 16 13 13 17 3 3 14 15 15 15 20 20 40 16 16 16 19 19 42 18 18 18 21 21 44 17 17 17 22 22 46 19 19 19 23 23 48 20 20 20 25 25 50 21 21 21 24 24 52 23 23 23 54 54 55 4 4 5 1 2 4 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 35 36 57 8 11 26 11 26 26 9 12 27 12 27 27 6 10 28 10 28 28 7 10 29 10 29 29 9 30 31 30 31 31 13 32 33 32 33 33 14 34 34 15 37 37 16 38 38 17 39 39 14 18 18 20 40 41 40 41 41 19 42 43 42 43 43 21 44 45 44 45 45 22 46 47 46 47 47 23 48 49 48 49 49 25 50 51 50 51 51 24 52 53 52 53 53 54 55 56 55 56 56 5 22 22 107.4616 107.4886 111.8825 102.4248 113.4462 109.5147 113.5605 108.5317 109.1044 103.7425 113.6771 109.1988 112.2427 108.5924 109.173 112.5519 110.2439 107.7111 103.4569 111.6546 111.245 110.1926 109.6069 107.6938 106.5991 112.5854 110.1548 105.6159 108.7916 112.4977 108.4731 112.7476 108.5742 116.7782 108.461 109.8206 106.64 109.2175 105.2663 123.3367 116.5904 120.0729 127.2194 114.7242 118.0564 120.7434 121.7444 117.512 123.6331 119.2642 117.1025 122.0888 121.3432 116.5662 113.6834 107.7261 110.8926 108.2312 110.1077 105.8317 112.4301 108.0629 108.3066 109.7508 109.555 108.6486 112.6057 109.5249 109.3981 109.3802 109.2365 106.5098 113.9413 109.5658 108.3565 108.76 109.2689 106.7004 111.2435 109.4415 109.5762 109.5919 109.7237 107.1741 113.7624 109.5957 109.5826 107.3516 108.9573 107.3801 111.4861 109.8483 109.891 109.2227 109.0633 107.2278 111.0071 110.2679 110.9896 108.0727 108.3104 108.0869 122.908 111.685 125.3755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 35 35 35 36 36 36 57 57 8 8 8 11 11 11 26 26 26 7 7 7 11 11 11 26 26 26 7 7 7 8 8 8 26 26 26 6 6 6 12 12 12 27 27 27 6 6 9 9 27 27 1 1 1 6 6 6 28 28 28 2 2 2 7 7 7 29 29 29 6 6 32 32 33 33 7 7 34 34 11 11 37 37 12 12 38 38 13 13 13 39 39 39 3 3 3 14 14 14 15 15 15 40 40 40 41 41 41 16 16 16 42 42 42 43 43 43 18 18 18 44 44 44 45 45 45 17 17 17 46 46 46 47 47 47 19 19 19 48 48 48 49 49 49 20 20 50 50 51 51 21 21 21 52 52 52 53 53 53 1 1 1 2 2 2 4 4 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 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 8 8 8 9 9 9 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 24 24 24 24 24 24 24 24 24 6 10 28 7 10 29 5 22 9 12 27 9 12 27 9 12 27 1 10 28 1 10 28 1 10 28 13 32 33 13 32 33 13 32 33 2 10 29 2 10 29 2 10 29 14 34 14 34 14 34 9 30 31 9 30 31 9 30 31 8 30 31 8 30 31 8 30 31 15 37 15 37 15 37 16 38 16 38 17 39 17 39 3 18 3 18 20 40 41 20 40 41 19 42 43 19 42 43 22 46 47 22 46 47 22 46 47 21 44 45 21 44 45 21 44 45 23 48 49 23 48 49 23 48 49 25 50 51 25 50 51 25 50 51 24 52 53 24 52 53 24 52 53 4 5 4 5 4 5 54 55 56 54 55 56 54 55 56 177.676 62.7325 -58.8152 -178.6341 -61.6253 58.214 0.5843 178.641 -38.4987 -160.6896 77.1415 -161.2975 76.5116 -45.6572 76.5488 -45.6421 -167.811 -76.6268 42.3603 162.0882 46.0948 165.0819 -75.1903 167.6121 -73.4008 46.327 177.644 -61.9162 52.6281 61.2225 -178.3377 -63.7934 -59.9746 60.4652 175.0095 139.1475 20.2842 -100.6064 -97.7137 143.4229 22.5323 23.0789 -95.7844 143.325 -122.0524 57.9927 120.588 -59.367 0.1308 -179.8241 90.8151 -152.9129 -32.5743 -29.7527 86.5193 -153.1421 -149.7608 -33.4888 86.8498 -113.4765 130.035 9.7544 5.7685 -110.7201 128.9994 128.2015 11.7129 -108.5676 -122.6717 57.3029 115.9269 -64.0985 2.6477 -177.3778 -179.7085 0.1559 0.2449 -179.8907 179.4754 -0.3335 -0.4984 179.6927 0.502 -179.9921 -179.368 0.1378 -119.7438 120.3318 4.9543 60.0689 -59.8555 -175.233 2.7738 -118.5023 123.9706 -176.736 61.9879 -55.5393 60.8489 -61.2408 -177.2974 -179.5131 58.3972 -57.6594 -64.2697 173.6406 57.584 -179.321 58.7389 -57.6542 -59.0151 179.0448 62.6517 60.1994 -61.7407 -178.1338 178.7435 57.4961 -59.7532 -59.2346 179.518 62.2687 56.985 -64.2624 178.4883 58.8372 179.0113 -63.396 -178.6303 -58.4562 59.1365 -62.5112 57.6629 175.2556 -178.7109 60.0731 -57.6669 -57.5515 -178.7675 63.4925 59.8719 -61.3441 -179.0842 -148.04 29.9591 90.5284 -91.4726 -25.4623 152.5367 60.3336 -179.9275 -60.1822 -178.0867 -58.3478 61.3975 -61.1921 58.5468 178.2921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 342 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 57 57 57 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= 23005 NPrTT= 115102 LenC2= 16792 LenP2D= 50424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 9.36D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00193 0.00315 0.00317 0.00369 0.00385 0.00390 0.00420 0.00497 0.00531 0.00566 0.00726 0.00775 0.00873 0.00987 0.01130 0.01288 0.01628 0.01742 0.02054 0.02111 0.02238 0.02275 0.02551 0.02876 0.03219 0.03395 0.03496 0.03536 0.03634 0.03692 0.03943 0.04025 0.04135 0.04240 0.04352 0.04453 0.04514 0.04653 0.04787 0.04815 0.04848 0.04854 0.04904 0.05016 0.05123 0.05232 0.05436 0.05442 0.05516 0.05547 0.05614 0.05679 0.05847 0.05910 0.06344 0.06446 0.06900 0.07018 0.08170 0.08361 0.08400 0.08422 0.08454 0.09053 0.09283 0.09471 0.09740 0.11032 0.12080 0.12244 0.12263 0.12299 0.12495 0.12893 0.13105 0.13249 0.13514 0.14653 0.15466 0.15577 0.15902 0.15964 0.15989 0.15994 0.15999 0.16010 0.16031 0.16517 0.17590 0.18546 0.20696 0.21274 0.21457 0.21715 0.21761 0.21901 0.21924 0.21956 0.22070 0.22225 0.22335 0.23058 0.24283 0.24345 0.24945 0.25062 0.25451 0.26492 0.26953 0.27910 0.28732 0.28994 0.29375 0.29541 0.29796 0.30121 0.30235 0.30461 0.30727 0.30892 0.31218 0.32147 0.32569 0.33012 0.33155 0.33509 0.33791 0.33880 0.33910 0.33944 0.33962 0.33983 0.33996 0.34023 0.34046 0.34074 0.34077 0.34107 0.34113 0.34123 0.34134 0.34168 0.34191 0.34250 0.34274 0.34290 0.34367 0.34401 0.34614 0.34756 0.35031 0.35114 0.35312 0.35455 0.39215 0.42056 0.48695 0.51154 0.52633 0.52977 0.57125 0.57721 0.86026 0.91061 RFO step: Lambda=-1.01078845D-08. 1 2 0.00032560 0.00000008 0.00000006 0.00000001 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 R53 R54 R55 R56 R57 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 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 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 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 2.78051 1.88949 2.82668 1.87286 2.39666 2.66574 1.88337 2.36421 2.98994 2.95256 2.92514 2.10024 2.95498 2.84192 2.08938 2.92453 2.08071 2.92115 2.09134 2.09291 2.08699 2.86220 2.09905 2.08933 2.57741 2.08384 2.56658 2.08448 2.82349 2.07690 2.85985 2.08266 2.89221 2.94238 2.09633 2.09028 2.90677 2.10025 2.10182 2.91891 2.09178 2.09260 2.91917 2.09287 2.08984 2.92107 2.09894 2.09913 2.86189 2.09628 2.08670 2.91761 2.09572 2.09576 2.09120 2.08918 2.09119 1.86328 1.90377 1.89467 1.83427 1.97341 1.89152 2.01007 1.85811 1.89025 1.83665 1.94463 1.91999 1.97005 1.87192 1.91777 1.97044 1.93929 1.83408 1.78714 1.95661 1.98086 1.83420 1.92240 1.90264 1.84017 1.96906 1.98867 1.79696 1.91976 1.96518 1.91336 1.97922 1.88805 1.96137 1.88475 1.90053 1.92748 1.90982 1.87777 2.19597 2.04948 2.03728 2.16968 2.03435 2.07865 2.12830 2.10406 2.05082 2.19105 2.06430 2.02587 2.12894 2.12888 2.02535 1.95266 1.92567 1.92584 1.88075 1.91179 1.86452 1.99611 1.88636 1.87921 1.93305 1.92944 1.83145 1.96720 1.90549 1.90445 1.92026 1.91901 1.84323 1.98044 1.90713 1.90126 1.88234 1.91520 1.87456 1.97126 1.91444 1.91241 1.90417 1.90400 1.85382 1.96931 1.92027 1.94464 1.86373 1.90583 1.85485 1.97215 1.90444 1.90431 1.91313 1.91231 1.85372 1.93711 1.94621 1.93781 1.88108 1.87788 1.88093 2.11062 1.94743 2.22496 1.24565 -0.75076 -2.89995 3.03427 -1.27474 0.91923 0.03604 -3.08715 -0.20755 -2.34830 1.80363 -2.41392 1.72851 -0.40275 1.77354 -0.36721 -2.49847 -1.48899 0.59755 2.72675 0.69459 2.78113 -1.37286 2.78976 -1.40689 0.72231 -3.09344 -0.96321 1.07089 1.08042 -3.07254 -1.03843 -0.99699 1.13323 -3.11584 1.76788 -0.26353 -2.44438 -2.39100 1.86077 -0.32007 -0.27627 -2.30768 1.79465 -1.99980 1.10808 2.22123 -0.95407 0.13274 -3.04256 1.34443 -2.90063 -0.79348 -0.76377 1.27436 -2.90167 -2.87635 -0.83822 1.26893 -1.32999 2.91052 0.79846 0.64035 -1.40233 2.76880 2.80890 0.76623 -1.34583 -2.06414 1.04288 2.11327 -1.06290 0.04940 -3.12677 3.11224 -0.03118 0.00415 -3.13927 3.05510 -0.01625 -0.05110 -3.12245 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-0.00010 -0.00003 0.00015 0.00015 0.00023 0.00002 -0.00005 0.00000 -0.00002 0.00004 -0.00003 -0.00005 0.00000 0.00001 -0.00001 0.00004 -0.00009 -0.00003 -0.00012 -0.00005 0.00000 -0.00009 -0.00009 -0.00003 -0.00013 -0.00005 -0.00002 -0.00010 -0.00007 -0.00004 -0.00012 -0.00005 -0.00003 -0.00010 -0.00009 0.00000 -0.00021 -0.00013 -0.00004 -0.00026 -0.00008 0.00000 -0.00021 0.00020 0.00018 0.00021 0.00019 0.00014 0.00012 0.00010 0.00021 0.00008 0.00003 0.00013 0.00001 0.00007 0.00018 0.00005 0.00004 0.00001 0.00004 0.00000 -0.00003 -0.00001 0.00011 0.00007 0.00010 -0.00014 -0.00005 -0.00010 -0.00001 -0.00008 0.00001 -0.00012 -0.00006 -0.00010 -0.00004 0.00005 0.00004 -0.00004 -0.00005 0.00012 0.00020 0.00006 0.00014 0.00014 0.00017 0.00010 0.00015 0.00018 0.00011 0.00025 0.00032 0.00032 0.00017 0.00024 0.00024 0.00002 -0.00003 -0.00002 0.00005 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00031 -0.00033 -0.00032 -0.00039 -0.00041 -0.00040 -0.00039 -0.00040 -0.00040 -0.00010 -0.00009 -0.00012 -0.00009 -0.00008 -0.00011 -0.00010 -0.00009 -0.00011 0.00004 0.00009 0.00006 0.00006 0.00011 0.00008 0.00010 0.00016 0.00013 -0.00007 -0.00006 -0.00007 -0.00008 -0.00007 -0.00007 -0.00006 -0.00005 -0.00006 -0.00071 -0.00079 -0.00077 -0.00085 -0.00074 -0.00082 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00002 -0.00002 -0.00003 2.78051 1.88948 2.82682 1.87288 2.39668 2.66572 1.88336 2.36421 2.98993 2.95267 2.92514 2.10025 2.95497 2.84190 2.08938 2.92455 2.08071 2.92105 2.09133 2.09291 2.08701 2.86218 2.09907 2.08933 2.57742 2.08383 2.56659 2.08447 2.82349 2.07690 2.85982 2.08266 2.89219 2.94241 2.09633 2.09027 2.90677 2.10026 2.10181 2.91891 2.09178 2.09260 2.91915 2.09287 2.08984 2.92108 2.09894 2.09912 2.86189 2.09627 2.08671 2.91761 2.09571 2.09576 2.09120 2.08918 2.09119 1.86332 1.90372 1.89468 1.83425 1.97342 1.89153 2.01010 1.85811 1.89020 1.83665 1.94457 1.91998 1.97009 1.87196 1.91777 1.97050 1.93932 1.83407 1.78711 1.95662 1.98079 1.83418 1.92231 1.90255 1.84021 1.96904 1.98883 1.79698 1.91975 1.96516 1.91345 1.97924 1.88797 1.96140 1.88469 1.90056 1.92753 1.90983 1.87772 2.19598 2.04950 2.03725 2.16965 2.03439 2.07865 2.12827 2.10407 2.05084 2.19108 2.06428 2.02585 2.12893 2.12889 2.02535 1.95263 1.92573 1.92586 1.88071 1.91177 1.86453 1.99612 1.88631 1.87925 1.93303 1.92946 1.83145 1.96721 1.90549 1.90445 1.92027 1.91899 1.84322 1.98044 1.90712 1.90121 1.88239 1.91518 1.87458 1.97123 1.91446 1.91242 1.90417 1.90401 1.85383 1.96927 1.92032 1.94464 1.86377 1.90583 1.85481 1.97214 1.90444 1.90430 1.91313 1.91232 1.85373 1.93711 1.94620 1.93781 1.88108 1.87789 1.88094 2.11062 1.94743 2.22497 1.24558 -0.75085 -2.89998 3.03442 -1.27459 0.91946 0.03606 -3.08720 -0.20755 -2.34832 1.80367 -2.41396 1.72846 -0.40274 1.77354 -0.36722 -2.49843 -1.48907 0.59752 2.72663 0.69454 2.78113 -1.37294 2.78967 -1.40692 0.72218 -3.09349 -0.96324 1.07080 1.08035 -3.07258 -1.03855 -0.99704 1.13321 -3.11595 1.76780 -0.26353 -2.44460 -2.39113 1.86073 -0.32033 -0.27635 -2.30768 1.79444 -1.99960 1.10827 2.22144 -0.95388 0.13288 -3.04244 1.34453 -2.90042 -0.79339 -0.76374 1.27450 -2.90167 -2.87628 -0.83804 1.26898 -1.32995 2.91053 0.79850 0.64034 -1.40237 2.76879 2.80901 0.76630 -1.34573 -2.06427 1.04283 2.11316 -1.06291 0.04933 -3.12675 3.11212 -0.03123 0.00404 -3.13931 3.05515 -0.01621 -0.05114 -3.12250 -0.00693 3.12974 3.13637 -0.01014 -2.10097 2.08862 0.03222 0.97177 -1.12183 3.10496 -0.04989 -2.21155 2.10180 3.09662 0.93495 -1.03487 0.96292 -1.13826 3.10184 3.08269 0.98151 -1.06157 -1.17831 3.00369 0.96061 3.11327 0.97374 -1.03276 -1.03348 3.11017 1.10367 0.98889 -1.15064 3.12604 3.12881 1.00072 -1.02796 -1.02315 3.13194 1.10326 0.99985 -1.12825 3.12626 1.13724 -3.06654 -1.01397 -3.03083 -0.95142 1.10115 -0.99394 1.08547 3.13804 3.13242 0.99945 -1.01891 -1.01689 3.13331 1.11495 1.00128 -1.13170 3.13313 -2.75395 0.40745 1.41732 -1.70446 -0.58134 2.58006 1.03610 3.13360 -1.05178 -3.11898 -1.02148 1.07632 -1.09125 1.00625 3.10405 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000004 0.001596 0.000326 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.097349e-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 R53 R54 R55 R56 R57 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 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 8 35 9 36 16 25 57 25 7 8 11 26 9 12 27 10 28 10 29 30 31 13 32 33 14 34 15 37 16 38 17 39 18 20 40 41 19 42 43 21 44 45 22 46 47 23 48 49 25 50 51 24 52 53 54 55 56 1.4714 0.9999 1.4958 0.9911 1.2683 1.4106 0.9966 1.2511 1.5822 1.5624 1.5479 1.1114 1.5637 1.5039 1.1057 1.5476 1.1011 1.5458 1.1067 1.1075 1.1044 1.5146 1.1108 1.1056 1.3639 1.1027 1.3582 1.1031 1.4941 1.0991 1.5134 1.1021 1.5305 1.557 1.1093 1.1061 1.5382 1.1114 1.1122 1.5446 1.1069 1.1074 1.5448 1.1075 1.1059 1.5458 1.1107 1.1108 1.5144 1.1093 1.1042 1.5439 1.109 1.109 1.1066 1.1055 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 8 9 25 7 7 7 8 8 11 6 6 6 9 9 12 1 1 1 6 6 10 2 2 2 7 7 10 8 8 8 9 9 30 6 6 6 13 13 32 7 7 14 11 11 15 12 12 16 13 13 17 3 3 14 15 15 15 20 20 40 16 16 16 19 19 42 18 18 18 21 21 44 17 17 17 22 22 46 19 19 19 23 23 48 20 20 20 25 25 50 21 21 21 24 24 52 23 23 23 54 54 55 4 4 5 1 2 4 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 35 36 57 8 11 26 11 26 26 9 12 27 12 27 27 6 10 28 10 28 28 7 10 29 10 29 29 9 30 31 30 31 31 13 32 33 32 33 33 14 34 34 15 37 37 16 38 38 17 39 39 14 18 18 20 40 41 40 41 41 19 42 43 42 43 43 21 44 45 44 45 45 22 46 47 46 47 47 23 48 49 48 49 49 25 50 51 50 51 51 24 52 53 52 53 53 54 55 56 55 56 56 5 22 22 106.7581 109.0781 108.5567 105.0957 113.0679 108.376 115.1687 106.4617 108.3032 105.2323 111.419 110.0074 112.8755 107.2531 109.8802 112.8977 111.113 105.085 102.3953 112.1056 113.4948 105.092 110.1453 109.0131 105.4341 112.8189 113.9423 102.9584 109.9942 112.5966 109.6273 113.401 108.1774 112.3783 107.9882 108.8924 110.4367 109.4243 107.5882 125.8199 117.4264 116.7275 124.3133 116.5597 119.098 121.9426 120.554 117.5034 125.538 118.2754 116.0738 121.9795 121.9758 116.044 111.8794 110.3326 110.3423 107.7589 109.5376 106.8293 114.3687 108.0807 107.6708 110.7558 110.5486 104.9341 112.7122 109.1767 109.1172 110.023 109.9509 105.609 113.4706 109.2706 108.934 107.8503 109.7327 107.4046 112.9448 109.6894 109.5732 109.1012 109.0913 106.216 112.8329 110.0235 111.4197 106.7841 109.1958 106.2752 112.9957 109.1164 109.1089 109.6142 109.5672 106.2102 110.9881 111.5095 111.0285 107.7781 107.5947 107.7695 120.9298 111.5794 127.481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 35 35 35 36 36 36 57 57 8 8 8 11 11 11 26 26 26 7 7 7 11 11 11 26 26 26 7 7 7 8 8 8 26 26 26 6 6 6 12 12 12 27 27 27 6 6 9 9 27 27 1 1 1 6 6 6 28 28 28 2 2 2 7 7 7 29 29 29 6 6 32 32 33 33 7 7 34 34 11 11 37 37 12 12 38 38 13 13 13 39 39 39 3 3 3 14 14 14 15 15 15 40 40 40 41 41 41 16 16 16 42 42 42 43 43 43 18 18 18 44 44 44 45 45 45 17 17 17 46 46 46 47 47 47 19 19 19 48 48 48 49 49 49 20 20 50 50 51 51 21 21 21 52 52 52 53 53 1 1 1 2 2 2 4 4 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 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 8 8 8 9 9 9 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 24 24 24 24 24 24 24 24 6 10 28 7 10 29 5 22 9 12 27 9 12 27 9 12 27 1 10 28 1 10 28 1 10 28 13 32 33 13 32 33 13 32 33 2 10 29 2 10 29 2 10 29 14 34 14 34 14 34 9 30 31 9 30 31 9 30 31 8 30 31 8 30 31 8 30 31 15 37 15 37 15 37 16 38 16 38 17 39 17 39 3 18 3 18 20 40 41 20 40 41 19 42 43 19 42 43 22 46 47 22 46 47 22 46 47 21 44 45 21 44 45 21 44 45 23 48 49 23 48 49 23 48 49 25 50 51 25 50 51 25 50 51 24 52 53 24 52 53 24 52 53 4 5 4 5 4 5 54 55 56 54 55 56 54 55 71.3702 -43.0152 -166.1549 173.851 -73.0372 52.6679 2.0651 -176.8808 -11.8919 -134.5477 103.3402 -138.3077 99.0365 -23.0757 101.6162 -21.0396 -143.1517 -85.3128 34.2371 156.2312 39.7971 159.3469 -78.6589 159.8413 -80.6088 41.3853 -177.241 -55.1881 61.3576 61.9035 -176.0437 -59.4979 -57.1233 64.9296 -178.5246 101.2922 -15.0994 -140.0527 -136.994 106.6144 -18.3389 -15.829 -132.2206 102.8261 -114.5803 63.4885 127.267 -54.6642 7.6053 -174.3259 77.0299 -166.1937 -45.463 -43.7607 73.0156 -166.2536 -164.8026 -48.0263 72.7045 -76.2028 166.7604 45.7484 36.6891 -80.3477 158.6403 160.9384 43.9016 -77.1104 -118.2663 59.7526 121.0814 -60.8996 2.8305 -179.1506 178.3184 -1.7864 0.2376 -179.8672 175.0442 -0.9312 -2.9279 -178.9033 -0.4043 179.3095 179.6975 -0.5887 -120.3843 119.6595 1.8404 55.6699 -64.2863 177.8945 -2.8731 -126.7311 120.406 177.4131 53.555 -59.3079 55.1698 -65.216 177.7236 176.6223 56.2365 -60.8239 -67.5139 172.1003 55.0399 178.395 55.8098 -59.1546 -59.1917 178.223 63.2587 56.6815 -65.9038 179.1319 179.2738 57.3422 -58.891 -58.6168 179.4516 63.2184 57.2928 -64.6388 179.128 65.1568 -175.7052 -58.0999 -173.657 -54.5189 63.0864 -56.9543 62.1838 179.789 179.4788 57.2677 -58.3756 -58.2594 179.5295 63.8862 57.3727 -64.8384 179.5183 -157.7491 23.3903 81.2508 -97.6098 -33.2661 147.8733 59.3652 179.5437 -60.2612 -178.703 -58.5244 61.6707 -62.5232 57.6554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 320.2109999999998 AuxInfo=1/0/N:24,23,21,15,17,19,13,20,18,11,22,14,12,10,16,6,7,8,9,25,3,1,2,4,5/CRV:4.3,7.3,12.3,13.3,15.3,20.3,21.1,25.1/rA:57OOO1OO1CCCCCCC3C3C3C3C3CCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s2s7;s8s9;s6;s7;s11;s12;s13;s3s14;s15;s16;s18;s17;s19;s20;s21;s23;s4s5s22;s6;s7;s8;s9;s10;s10;s11;s11;s12;s1;s2;s13;s14;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3574287 0.0613461 0.0558975 -10.03807 -9.97119 -9.94998 -9.94407 -9.91039 -9.90979 -9.90730 -9.90227 -9.89747 -9.89613 -9.89425 -9.88896 -9.88836 -9.88781 -9.88721 -9.88643 -9.87645 -9.87616 -9.87506 -9.86859 -1.04078 -0.95589 -0.95326 -0.95121 -0.94453 -0.78107 -0.74396 -0.72857 -0.72085 -0.71319 -0.68853 -0.68064 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0.00150 0.00001 0.00006 0.00023 0.00000 0.00002 0.00000 0.00020 0.00020 0.00000 -0.00015 0.00000 0.00000 0.00000 0.00000 0.00873 0.00006 0.00697 0.00036 -0.00019 -0.00059 -0.01499 -0.00195 -0.00600 0.01441 0.00170 0.02147 0.01485 -0.03229 0.00046 -0.05280 -0.06381 -0.01823 -0.02639 -0.03954 -0.03460 -0.00752 0.00746 -0.01055 -0.00458 0.00124 -0.00091 -0.02708 -0.00338 0.00094 -0.00025 -0.03512 -0.00817 -0.00074 0.01664 -0.00166 0.01838 0.00029 0.00621 0.00186 -0.01090 0.02792 0.00648 -0.01505 -0.01511 -0.04332 0.02704 -0.08518 0.02139 0.00427 -0.02006 0.01929 0.00265 0.00331 0.00192 -0.03981 0.01064 0.00178 0.02128 -0.01508 -0.00046 0.00176 0.00054 -0.00352 0.00584 -0.03538 0.00049 -0.00348 0.00092 -0.00078 0.00033 -0.00175 0.02765 -0.03296 -0.09357 1.09717 0.66790 -0.38251 -0.20051 -0.10795 0.04071 0.07987 -0.22831 -0.00447 0.39662 -0.33805 0.24485 -0.04440 -0.01684 -0.13173 0.15024 0.06981 0.25306 -0.07940 -0.33050 -0.04893 0.04474 0.01977 -0.18713 0.17722 0.01561 0.12990 -0.21913 -0.14739 0.05435 0.23078 -0.33643 0.07449 0.11066 0.07339 0.34011 0.36845 -0.02229 -0.10412 -0.09649 -0.03084 0.02311 0.14730 0.17356 -0.10199 0.09805 -0.10919 -0.05223 0.07564 0.01661 -0.07349 0.05359 -0.04505 -0.01852 -0.03697 -0.07596 -0.02161 -0.07404 -0.03032 0.03769 -0.02203 -0.01060 0.03208 -0.16679 -0.08300 -0.21662 0.01379 0.18330 -0.14693 0.16940 0.25615 0.10009 -0.07538 0.01901 0.09950 -0.17797 -0.16170 -0.20323 -0.24708 -0.06176 0.22271 -0.09618 0.06494 -0.09799 0.18658 -0.03692 -0.37244 0.26173 -0.16768 -0.32674 0.24297 -0.07342 0.07999 -0.06020 0.02522 -0.08729 -0.16356 -0.07972 -0.07449 0.09585 -0.00012 0.03568 -0.07083 -0.08140 -0.08465 -0.11295 -0.03897 0.01839 0.08595 0.01076 -0.04778 0.02137 -0.05849 -0.00862 -0.05964 -0.01796 -0.03358 -0.06211 0.03882 -0.00644 -0.61984 -0.19287 -0.17170 -0.47316 -0.01715 -0.04288 0.31532 1.73232 -0.49939 0.15192 0.14695 -0.31470 -0.02990 -0.18150 0.14202 0.12151 0.00875 0.10526 -0.26322 -0.54154 -0.76681 -0.10017 -0.04855 -0.21739 -0.20023 -0.02211 -0.02815 0.06676 -0.06608 0.06831 0.07029 -0.08451 0.00566 0.00114 0.04602 -0.00174 0.05116 -0.05584 -0.27741 -0.08967 -0.02056 0.01600 -0.01383 -0.05350 -0.00010 0.13824 0.15543 0.04063 -0.00138 0.18860 0.29274 0.01683 -0.19881 0.13942 -0.30640 -0.20512 0.03068 -0.03034 -0.14453 -0.24787 -0.00674 0.02640 0.00189 -0.06329 -0.26422 -0.00351 0.41869 0.03612 0.03890 -0.00071 0.00665 -0.01378 -0.01237 0.00472 0.01276 -0.04036 0.01343 0.00071 0.01179 -0.04729 -0.00922 0.02309 0.00511 0.01491 0.00645 -0.00069 -0.00190 -0.01207 0.00540 -0.00042 -0.00157 0.00237 -0.00327 -0.00054 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 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 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 2.7124 -3.0402 0.9999 4.1952 -154.2769 -143.1824 -154.5120 -17.3878 -2.6520 10.1837 -3.6198 7.4747 -3.8549 -17.3878 -2.6520 10.1837 58.1781 -94.3118 -18.2434 25.7073 -85.2469 90.3264 61.0785 -10.5445 -2.9115 34.6937 -21713.9812 -2611.0642 -878.1604 -245.8946 426.1174 -26.4982 9.7932 -109.9890 19.5254 -4159.1660 -3724.7653 -677.9984 166.8950 129.6788 -39.9647 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2109999999998 AuxInfo=1/0/N:24,23,21,15,17,19,13,20,18,11,22,14,12,10,16,6,7,8,9,25,3,1,2,4,5/CRV:4.3,7.3,12.3,13.3,15.3,20.3,21.1,25.1/rA:57OOO1OO1CCCCCCC3C3C3C3C3CCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s2s7;s8s9;s6;s7;s11;s12;s13;s3s14;s15;s16;s18;s17;s19;s20;s21;s23;s4s5s22;s6;s7;s8;s9;s10;s10;s11;s11;s12;s1;s2;s13;s14;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3502451 0.0610452 0.0569080 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= 287 287 288 288 288 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 23005 NPrTT= 115102 LenC2= 16794 LenP2D= 50460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.54D-03 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 288 288 288 288 288 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1155.22927076370 -1155.45949943054 -0.230228666838 -1155.69932571106 -0.239826280516 -1153.99334507104 1.705980640018 -1155.69931302680 -1.705967955763 -1155.89116393521 -0.191850908411 -1155.89241798494 -0.001254049729 -1155.89296246517 -0.000544480226 -1155.89303782932 -0.000075364152 -1155.89305664785 -0.000018818532 -1155.89353197780 -0.000475329944 -1155.89353602717 -0.000004049377 -1155.89353388193 0.000002145241 -1155.89353659315 -0.000002711219 -1155.89353668085 -0.000000087698 -1155.89353668301 -0.000000002162 -1155.89353668310 -0.000000000085 -1155.89353668316 -0.000000000063 -1155.89353668 18 1.151761454998e+03 -6.987084028160e+03 2.535305569962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 402653184 MDV= 402450515 LenX= 402450515 LenY= 402351478 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06714864e+00 -1.19610809e+00 3.93388483e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010970594 0.017058127 0.029328533 -0.021848187 -0.003512258 0.028551257 -0.001440331 -0.000034258 -0.055177002 -0.011101748 -0.031419482 -0.000062745 0.013918662 0.032137950 -0.028204637 0.008135887 0.004231486 0.011705202 -0.010299609 -0.001378040 -0.003564303 0.011665400 -0.007161596 -0.026517737 0.009640884 -0.002287760 -0.004603128 0.004314580 0.006019353 -0.018402475 -0.003959535 0.013567744 0.009538509 0.019797499 -0.006640322 0.003489338 -0.007030189 -0.011616157 -0.010173798 -0.019826257 0.008632209 -0.001322852 0.004950846 0.001760785 0.001169361 0.004478578 -0.001974369 0.044640627 -0.003714420 0.004384130 0.003465553 -0.004023741 -0.000315660 -0.008169696 -0.000861881 0.001609795 0.003411710 0.005224875 0.003740912 -0.003226263 0.003983713 -0.001823648 -0.008436452 -0.004090807 -0.003638777 0.002158222 -0.000047339 0.000331520 0.005474378 -0.006098866 0.001829419 -0.001813647 -0.005434455 0.000840882 0.035508793 0.002344292 -0.001167229 -0.006210414 0.002475744 -0.002819503 0.003982176 0.006907328 0.004668705 -0.009190923 -0.004364257 0.004050825 -0.011285022 0.004648362 -0.002615955 -0.006377536 0.001442178 -0.005146039 0.003486907 -0.009257057 0.002432128 -0.003200823 0.001093408 -0.003578866 0.005270112 -0.003422438 0.001007815 -0.009168991 0.009400449 -0.008697725 0.006622377 0.000919351 -0.016389036 -0.000512129 0.002449746 0.002339274 -0.010008564 0.000891973 -0.000654947 0.009006054 -0.000333654 -0.002526730 0.009512432 0.002384707 0.008249511 0.003506041 -0.000132728 -0.000667094 -0.006371862 0.002746599 0.004455460 0.008658067 0.000409946 -0.003930138 0.009075880 -0.000541011 -0.004231942 -0.004425462 0.001802465 0.002834677 -0.004759344 0.000230665 -0.002153247 0.006421203 0.004807577 0.003868745 -0.001660926 0.001299330 0.006401609 0.005429961 -0.002878121 -0.005125997 0.006094720 0.006950336 -0.003499889 0.002810246 -0.002764233 -0.004917319 0.000310209 -0.000597006 -0.005969048 -0.005267296 0.003413458 0.004133720 -0.005885241 0.001129063 0.005698147 0.004571905 -0.007574943 0.002654363 -0.002049033 -0.002723695 -0.004372009 0.005338853 0.001479202 0.001325750 -0.012490327 0.055177002 0.010382680 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1155.92623577718 -1155.92625490377 -0.000019126589 -1155.92625497825 -0.000000074474 -1155.92625496538 0.000000012863 -1155.92625503216 -0.000000066781 -1155.92625503419 -0.000000002026 -1155.92625503423 -0.000000000036 -1155.92625503424 -0.000000000016 -1155.92625503 8 1.150112349452e+03 -6.977337977283e+03 2.531403020807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 402653184 MDV= 402450515 LenX= 402450515 LenY= 402351478 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808979 -18.787198 -18.765111 -18.747002 -18.741050 -10.034986 -9.983293 -9.971289 -9.944001 -9.927116 -9.919075 -9.912218 -9.909447 -9.907549 -9.907282 -9.903076 -9.896908 -9.893691 -9.890999 -9.889868 -9.889617 -9.886765 -9.886522 -9.886239 -9.877985 -1.013299 -0.951214 -0.940323 -0.932945 -0.910803 -0.776025 -0.735540 -0.728493 -0.719183 -0.709087 -0.687828 -0.674678 -0.653859 -0.635407 -0.623008 -0.595619 -0.570967 -0.557942 -0.538687 -0.524006 -0.511755 -0.509533 -0.507722 -0.485904 -0.479230 -0.468592 -0.448717 -0.440188 -0.427982 -0.425324 -0.424914 -0.418192 -0.410738 -0.407707 -0.394268 -0.392493 -0.388026 -0.380250 -0.375319 -0.368826 -0.362392 -0.355963 -0.354415 -0.348514 -0.347399 -0.344554 -0.336404 -0.332146 -0.323852 -0.320386 -0.315915 -0.311678 -0.310651 -0.307469 -0.305462 -0.302772 -0.291501 -0.289214 -0.287749 -0.282596 -0.278244 -0.276741 -0.273558 -0.272737 -0.270002 -0.244784 -0.232438 -0.229853 -0.209467 -0.201361 -0.197124 -0.093502 -0.049398 -0.010289 0.010990 0.020573 0.036967 0.065538 0.071698 0.078159 0.085907 0.091608 0.098379 0.103649 0.105000 0.107169 0.109065 0.118450 0.120866 0.121624 0.125506 0.131212 0.134740 0.137527 0.141957 0.146668 0.149548 0.150872 0.152047 0.155882 0.157928 0.160936 0.163190 0.168972 0.173637 0.175601 0.179482 0.180786 0.183414 0.184858 0.185913 0.189789 0.197117 0.201004 0.205743 0.211798 0.214357 0.215596 0.220404 0.225701 0.231669 0.233962 0.240205 0.242959 0.247371 0.251345 0.256744 0.263756 0.271260 0.274339 0.277385 0.278453 0.287250 0.291897 0.299565 0.306556 0.311810 0.315749 0.317937 0.327479 0.330059 0.335698 0.339343 0.344990 0.350694 0.354784 0.360386 0.364076 0.369417 0.372998 0.376508 0.378733 0.384551 0.393487 0.396943 0.404571 0.410188 0.413249 0.415394 0.426884 0.428499 0.431014 0.439957 0.445930 0.455292 0.456147 0.465685 0.466590 0.479659 0.484059 0.493097 0.494776 0.495486 0.504513 0.505279 0.512472 0.525147 0.531760 0.540940 0.554730 0.557007 0.564621 0.578238 0.587682 0.598550 0.615089 0.619848 0.622607 0.627797 0.643486 0.656005 0.672901 0.681003 0.686365 0.712519 0.734849 0.741640 0.758222 0.769323 0.785511 0.809492 0.817764 0.826790 0.840569 0.843482 0.850491 0.856195 0.860148 0.875453 0.882245 0.900006 0.902875 0.911190 0.931082 0.933357 0.937190 0.943399 0.961152 0.975095 0.986054 0.991219 0.995292 1.004504 1.009548 1.014273 1.029950 1.050254 1.059438 1.074671 1.077208 1.084239 1.093475 1.106756 1.120503 1.126384 1.135394 1.136767 1.142251 1.149816 1.155282 1.168538 1.171315 1.186844 1.197350 1.211788 1.229972 1.262645 1.293964 1.323361 1.337241 1.348549 1.355566 1.365879 1.380232 1.413292 1.425071 1.463361 1.511392 1.534824 1.598237 1.656142 1.700991 1.721630 1.750636 22.374819 22.383951 22.438795 22.479791 22.525099 22.542653 22.556288 22.574309 22.591864 22.624816 22.640877 22.648115 22.660858 22.675028 22.680593 22.682673 22.689203 22.696369 22.746253 22.757135 41.457068 41.485265 41.537004 41.543264 41.545294 29.116177 29.118495 29.117056 29.117361 29.118247 15.958261 15.956646 15.960233 15.959535 15.954593 15.955804 15.953853 15.957435 15.955630 15.955585 15.955645 15.958709 15.956820 15.955552 15.957774 15.956389 15.958675 15.957631 15.958750 15.957711 2.509170 2.482360 2.619720 2.859190 2.525816 1.501141 1.409952 1.470411 1.490732 1.478196 1.419071 1.509770 1.527513 1.587133 1.471349 1.577726 1.536112 1.615003 1.527417 1.537094 1.330833 1.263018 1.381577 1.164936 1.541419 1.370138 1.351265 1.511241 1.311884 0.863299 1.140546 1.267400 1.832351 1.554175 0.975522 1.293715 1.212238 1.440950 1.448408 1.336165 1.290438 1.413385 1.243103 1.327507 1.389642 1.617934 1.711590 1.702228 1.474943 1.575292 1.391127 1.445890 1.270744 1.344737 1.459736 1.392332 1.229482 1.293203 1.148217 1.254424 1.474267 1.461029 2.219696 1.032374 2.001930 1.792293 2.107541 2.261805 1.835196 1.613621 2.305949 1.755727 2.246345 1.408446 1.713500 1.554860 1.531041 1.509555 1.449630 1.247448 1.041122 1.030018 1.118109 1.212874 1.185449 1.287665 1.344945 1.262573 1.259056 1.206446 1.253448 1.503303 1.330927 1.399787 1.229087 1.440789 1.483012 1.355696 1.255082 1.443510 1.250613 1.440444 1.203889 1.405561 1.319409 1.258754 1.307576 0.881725 1.341574 1.234517 1.264375 1.471999 1.525327 1.310673 1.234726 1.508220 1.410360 1.523934 1.570953 1.591547 1.536123 1.721545 1.603305 1.330600 1.709219 1.614669 1.643203 1.333465 1.369169 1.286320 1.263140 1.448501 1.321931 1.356203 1.435618 1.241758 1.530309 1.462366 1.396768 1.651193 1.645563 1.515815 1.502742 1.515816 1.837434 1.578397 1.696103 1.754720 1.929629 1.662101 1.960762 2.054376 2.235872 1.926406 2.086693 1.981498 1.829097 2.028272 2.046539 2.122082 2.211186 1.973309 2.215889 1.821419 1.857651 2.155475 2.326931 1.563011 2.206835 2.169260 2.479672 2.706600 2.587969 1.921141 2.170185 2.171361 1.941918 2.262793 2.255873 2.184280 2.087630 2.316003 2.180469 2.031178 2.032274 2.448252 1.938360 2.002090 2.489536 2.280420 2.328512 2.360206 2.349220 2.210222 2.112800 2.320140 2.544040 2.475827 2.455175 2.614187 2.305714 2.806121 2.664117 2.899648 2.699071 2.926845 2.845727 3.023905 2.831296 2.810611 2.938516 2.903760 2.908863 2.887230 2.927254 3.025416 3.009911 2.985684 2.912606 2.812125 3.055660 2.984882 2.747463 2.933895 2.704637 3.016765 2.838622 2.938734 2.648497 2.939273 2.592207 2.665034 2.840435 2.858594 2.734047 2.641461 2.748609 2.594566 2.757783 2.767221 2.678522 2.751187 2.559029 2.755560 2.750694 2.610309 2.862146 2.811551 2.838293 2.820551 2.794112 2.836832 2.795245 2.969775 2.926877 2.880409 3.038387 2.851187 3.165485 4.745354 5.148786 4.892261 5.085640 4.983748 57.407026 57.409033 57.408832 57.410110 57.414848 57.405237 57.412481 57.407701 57.409928 57.410551 57.395091 57.397056 57.380852 57.379135 57.376972 57.380928 57.374227 57.381923 57.398347 57.395757 105.854326 105.849483 105.845110 105.845110 105.844273 1.150112349452D+03 PT26307.400S Tue Sep 5 10:04:28 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 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|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13225 0.85954 0.93854 0.91217 1.19435 1.22942 1.04960 0.39248 0.42395 0.30468 1.13228 0.85950 0.94333 0.90524 1.31589 0.98609 1.16604 0.50243 0.19966 0.41255 1.13246 0.85923 0.97306 0.84959 1.30192 1.01085 1.08454 0.43705 0.36209 0.19668 1.13230 0.85942 0.95176 0.86932 1.24584 1.16210 1.06869 0.48915 0.36842 0.25957 1.13248 0.85920 0.97464 0.83757 1.03536 1.12933 1.23579 0.36117 0.30593 0.35219 1.17430 0.81399 0.72671 0.57977 0.84758 0.87829 0.91193 0.01049 0.02579 0.15671 1.17423 0.81391 0.72615 0.60568 0.87998 0.85501 0.93385 0.03839 0.02795 0.14516 1.17437 0.81399 0.73975 0.59025 0.94960 0.89621 0.73020 0.23265 0.05762 -0.03005 1.17440 0.81401 0.74341 0.56895 0.88154 0.84326 0.84018 0.08914 0.09834 0.08517 1.17426 0.81406 0.72729 0.60927 0.87281 0.89200 0.92550 0.07772 0.14863 0.32412 1.17420 0.81412 0.72403 0.66468 0.90078 0.87475 0.92795 0.14299 0.10713 0.17738 1.17446 0.81386 0.76562 0.47291 0.90806 0.72408 0.95330 0.04232 0.18293 0.12048 1.17443 0.81400 0.75682 0.45944 0.86503 0.80651 0.92503 0.08447 0.18605 0.10734 1.17437 0.81394 0.75557 0.53254 0.90237 0.79744 0.93501 0.07644 0.23786 0.13958 1.17443 0.81406 0.75566 0.47209 0.86474 0.80465 0.93026 0.08955 0.17062 0.13581 1.17459 0.81381 0.79146 0.33446 0.91345 0.69851 0.87091 0.06175 0.15332 0.01577 1.17423 0.81420 0.72522 0.64242 0.85983 0.90191 0.93254 0.07634 0.15507 0.20145 1.17421 0.81410 0.72678 0.63636 0.88510 0.91593 0.90487 0.10121 0.21741 0.16988 1.17424 0.81422 0.72418 0.60516 0.86261 0.92548 0.89099 0.05785 0.20772 0.11100 1.17428 0.81427 0.72656 0.61261 0.89269 0.86452 0.91230 0.13419 0.09074 0.16910 1.17427 0.81421 0.72543 0.59917 0.87545 0.91322 0.88410 0.05763 0.17051 0.13706 1.17420 0.81418 0.72871 0.63532 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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 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 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 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|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13233 0.85949 0.94158 0.91911 1.16737 1.24544 1.02913 0.43320 0.44947 0.28679 1.13237 0.85946 0.94324 0.92799 1.30522 1.04628 1.08012 0.50591 0.28040 0.38787 1.13254 0.85916 0.97591 0.86815 1.30226 1.00654 1.05601 0.44959 0.36755 0.21521 1.13239 0.85935 0.95414 0.89675 1.22832 1.17348 1.03645 0.48243 0.41152 0.25407 1.13254 0.85915 0.97706 0.85217 1.05369 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-3.11047578e-01 -1.24513203e+00 7.02299520e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7906 -3.1648 1.7851 3.7185 -161.4952 -143.4806 -154.6417 -10.8963 -6.4016 4.4379 -8.2894 9.7252 -1.4359 -10.8963 -6.4016 4.4379 -1.4396 -113.8712 -23.6467 -2.0916 -38.5835 71.8153 47.8139 -14.4525 15.4567 40.2284 -21301.1032 -2374.2080 -1138.6970 -46.5119 166.2721 7.5517 16.2042 -242.8043 103.8966 -4183.4628 -3816.5129 -696.1578 201.8746 82.6582 -25.1868 0 -1155.926255 6.002E-9 8.272E-6 -6.1629491,7.2304754,-1.0675264,-8.1011504,-4.7594528,3.2994843 C01 [X(C20H32O5)] -0.3110476 -1.245132 0.7022995 @ 0.000001384 -0.000007547 0.000009888 0.000013116 -0.000012261 0.000037839 0.000003530 0.000000743 -0.000002838 -0.000002164 -0.000000747 -0.000004879 -0.000007320 -0.000006254 0.000004086 -0.000024560 0.000010304 0.000001093 0.000007579 -0.000012174 0.000007318 0.000011961 -0.000006045 -0.000003803 0.000001626 0.000022629 -0.000067383 -0.000022978 0.000005801 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-0.000000226 0.000002342 -0.000000473 -0.000001118 -0.000001576 0.000000555 0.000001273 -0.000000976 0.000004079 0.000001639 -0.000002638 0.000001639 0.000000615 -0.000000888 0.000003234 0.000003370 -0.000005109 0.000000435 0.000005332 0.000000199 0.000001953 -0.000000094 -0.000001016 -0.000001794 0.000001758 0.000000899 -0.000001435 0.000002482 0.000000634 -0.000000560 0.000000037 -0.000002170 -0.000000481 -0.000000483 -0.000001638 0.000000232 0.000001607 -0.000002684 -0.000002786 -0.000001775 0.000000742 0.000000093 -0.000002334 0.000002821 -0.000000131 -0.000000065 0.000000514 0.000000704 -0.000000622 0.000000405 -0.000000299 0.000000377 -0.000001814 0.000000743 0.000000157 -0.000001439 0.000000871 0.000000827 -0.000001923 0.000000169 -0.000001265 0.000001661 320.2109999999998 AuxInfo=1/0/N:24,23,21,15,17,19,13,20,18,11,22,14,12,10,16,6,7,8,9,25,3,1,2,4,5/CRV:4.3,7.3,12.3,13.3,15.3,20.3,21.1,25.1/rA:57OOO1OO1CCCCCCC3C3C3C3C3CCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s2s7;s8s9;s6;s7;s11;s12;s13;s3s14;s15;s16;s18;s17;s19;s20;s21;s23;s4s5s22;s6;s7;s8;s9;s10;s10;s11;s11;s12;s1;s2;s13;s14;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000161885 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C20H32O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 320.2109999999998 0 1 AuxInfo=1/0/N:24,23,21,15,17,19,13,20,18,11,22,14,12,10,16,6,7,8,9,25,3,1,2,4,5/CRV:4.3,7.3,12.3,13.3,15.3,20.3,21.1,25.1/rA:57OOO1OO1CCCCCCC3C3C3C3C3CCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s2s7;s8s9;s6;s7;s11;s12;s13;s3s14;s15;s16;s18;s17;s19;s20;s21;s23;s4s5s22;s6;s7;s8;s9;s10;s10;s11;s11;s12;s1;s2;s13;s14;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20474.inp" -scrdir="/scratch/" chk=000161885-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 000161885 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000279 0.000082 0.069434 0.022857 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.371323e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2139.8963666066 314 728 314 96 96 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 57 57 57 1.00e+00 60 F C20H32O5 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 0 0 0 0 0 0 0 0 320.2109999999998 AuxInfo=1/0/N:24,23,21,15,17,19,13,20,18,11,22,14,12,10,16,6,7,8,9,25,3,1,2,4,5/CRV:4.3,7.3,12.3,13.3,15.3,20.3,21.1,25.1/rA:57OOO1OO1CCCCCCC3C3C3C3C3CCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s2s7;s8s9;s6;s7;s11;s12;s13;s3s14;s15;s16;s18;s17;s19;s20;s21;s23;s4s5s22;s6;s7;s8;s9;s10;s10;s11;s11;s12;s1;s2;s13;s14;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3502451 0.0610452 0.0569080 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= 23005 NPrTT= 115102 LenC2= 16794 LenP2D= 50460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.54D-03 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 285 285 285 287 287 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1155.30856311493 -1155.51638158733 -0.207818472396 -1155.69105000574 -0.174668418413 -1154.18059612834 1.510453877396 -1155.76845210134 -1.587855972995 -1155.91577071503 -0.147318613690 -1155.92278479842 -0.007014083398 -1155.92513127395 -0.002346475521 -1155.92548903238 -0.000357758430 -1155.92553456393 -0.000045531557 -1155.92613223407 -0.000597670139 -1155.92613303721 -0.000000803139 -1155.92613127501 0.000001762204 -1155.92613691099 -0.000005635982 -1155.92613715868 -0.000000247687 -1155.92613716323 -0.000000004554 -1155.92613716371 -0.000000000482 -1155.92613716372 -0.000000000010 -1155.92613716376 -0.000000000035 -1155.92613716 19 1.150112916894e+03 -6.977338464968e+03 2.531403044304e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318748 IEndB= 318748 NGot= 402653184 MDV= 402449987 LenX= 402449987 LenY= 402350950 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 402652296 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 600000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 3.94D+02 7.39D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 9.66D+01 3.77D+00. 171 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 1.91D-01 4.19D-02. 171 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 8.47D-05 8.83D-04. 85 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 7.61D-09 9.56D-06. 3 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 9.91D-13 8.77D-08. 2 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 5.36D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 774 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.274 3.814 207.111 -11.058 4.232 200.418 439.158 3.203 343.996 -31.620 -7.286 375.739 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9208.900S Tue Sep 5 10:43:03 2017 -18.80898 -18.78719 -18.76511 -18.74700 -18.74103 -10.03497 -9.98330 -9.97129 -9.94399 -9.92712 -9.91908 -9.91223 -9.90945 -9.90753 -9.90729 -9.90307 -9.89690 -9.89371 -9.89101 -9.88986 -9.88962 -9.88676 -9.88652 -9.88624 -9.87798 -1.01330 -0.95121 -0.94032 -0.93294 -0.91079 -0.77602 -0.73554 -0.72849 -0.71918 -0.70909 -0.68783 -0.67468 -0.65386 -0.63541 -0.62301 -0.59562 -0.57097 -0.55794 -0.53869 -0.52401 -0.51175 -0.50953 -0.50772 -0.48590 -0.47923 -0.46859 -0.44871 -0.44018 -0.42798 -0.42532 -0.42490 -0.41819 -0.41074 -0.40771 -0.39427 -0.39250 -0.38804 -0.38025 -0.37532 -0.36883 -0.36239 -0.35596 -0.35442 -0.34852 -0.34741 -0.34456 -0.33640 -0.33215 -0.32385 -0.32039 -0.31592 -0.31168 -0.31065 -0.30747 -0.30546 -0.30277 -0.29150 -0.28921 -0.28775 -0.28260 -0.27825 -0.27674 -0.27356 -0.27274 -0.27000 -0.24479 -0.23244 -0.22985 -0.20946 -0.20136 -0.19713 -0.09351 -0.04938 -0.01030 0.01098 0.02057 0.03697 0.06554 0.07171 0.07815 0.08590 0.09161 0.09840 0.10365 0.10500 0.10716 0.10907 0.11845 0.12086 0.12163 0.12551 0.13121 0.13474 0.13752 0.14196 0.14667 0.14955 0.15087 0.15206 0.15589 0.15793 0.16094 0.16319 0.16897 0.17363 0.17560 0.17948 0.18079 0.18341 0.18485 0.18591 0.18978 0.19711 0.20101 0.20574 0.21180 0.21436 0.21560 0.22040 0.22569 0.23167 0.23397 0.24020 0.24295 0.24737 0.25134 0.25675 0.26376 0.27124 0.27430 0.27738 0.27846 0.28725 0.29188 0.29961 0.30655 0.31181 0.31574 0.31793 0.32749 0.33006 0.33570 0.33932 0.34499 0.35069 0.35478 0.36040 0.36407 0.36943 0.37299 0.37651 0.37875 0.38457 0.39348 0.39694 0.40459 0.41021 0.41325 0.41540 0.42689 0.42851 0.43102 0.43997 0.44593 0.45532 0.45617 0.46567 0.46659 0.47965 0.48407 0.49310 0.49478 0.49549 0.50451 0.50528 0.51246 0.52515 0.53178 0.54095 0.55473 0.55702 0.56464 0.57823 0.58770 0.59854 0.61508 0.61983 0.62262 0.62776 0.64344 0.65601 0.67291 0.68101 0.68636 0.71254 0.73487 0.74165 0.75821 0.76931 0.78548 0.80948 0.81778 0.82680 0.84057 0.84349 0.85051 0.85620 0.86017 0.87546 0.88226 0.90000 0.90288 0.91118 0.93109 0.93337 0.93720 0.94340 0.96116 0.97508 0.98606 0.99123 0.99530 1.00450 1.00954 1.01427 1.02994 1.05024 1.05944 1.07467 1.07719 1.08424 1.09347 1.10677 1.12050 1.12640 1.13540 1.13677 1.14225 1.14983 1.15528 1.16853 1.17132 1.18684 1.19734 1.21179 1.22997 1.26266 1.29396 1.32336 1.33723 1.34855 1.35556 1.36587 1.38022 1.41329 1.42508 1.46334 1.51138 1.53483 1.59825 1.65614 1.70099 1.72164 1.75066 22.37483 22.38395 22.43879 22.47979 22.52510 22.54265 22.55629 22.57432 22.59187 22.62481 22.64088 22.64812 22.66086 22.67503 22.68059 22.68267 22.68921 22.69637 22.74625 22.75712 41.45707 41.48527 41.53701 41.54326 41.54530 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 50 51 52 53 54 55 56 57 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.463883 -0.468842 -0.232910 -0.428897 -0.242165 -0.104570 -0.212352 -0.131806 -0.175559 -0.534514 -0.507463 -0.167706 -0.189178 -0.346414 -0.169226 0.179985 -0.485289 -0.532456 -0.368584 -0.384849 -0.338826 -0.496070 -0.356734 -0.696381 0.202988 0.233214 0.263353 0.280938 0.245396 0.214621 0.253345 0.204849 0.220089 0.286659 0.348378 0.351703 0.224376 0.230850 0.225791 0.203523 0.231173 0.232501 0.232786 0.214786 0.210411 0.204517 0.224927 0.182219 0.181624 0.244811 0.306022 0.197142 0.197175 0.208839 0.216879 0.208736 0.370070 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 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 -0.115505 -0.117139 -0.232910 -0.058827 -0.242165 0.128644 0.051001 0.149132 0.069837 -0.066548 -0.082525 0.118953 0.035197 -0.115564 0.056564 0.179985 -0.050593 -0.067169 0.056612 0.044596 0.025017 0.054763 0.037584 -0.061927 0.202988 0.00000 -2.79785756e-01 1.33519450e+00 -5.28723191e-01 3.18273532e+02 3.81419092e+00 2.07110954e+02 -1.10580279e+01 4.23205682e+00 2.00417882e+02 -15.0575 -11.3621 -8.1355 -3.4847 -0.0010 -0.0009 0.0018 4.7996 9.2823 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.0384 -9.1710 8.3169 22.2159 28.9247 36.1155 39.9805 46.0118 56.1863 56.6502 63.0674 88.4464 102.1839 112.2817 115.0996 149.1685 154.9184 161.9500 176.5715 194.8189 206.9922 216.2462 234.4781 241.0977 259.0824 285.4290 307.0774 322.1440 333.5722 334.1548 367.6486 385.8256 393.9019 415.2775 440.4115 445.0985 473.3304 497.3619 502.3121 511.6881 543.5675 575.0145 589.9386 632.8850 647.4275 651.0364 705.1380 717.6825 747.0319 749.0404 755.1420 786.9095 813.0740 819.8965 832.6467 833.6130 867.8437 868.8002 881.6530 889.5157 902.8013 922.3619 938.3436 948.1135 954.6468 968.5401 975.8298 997.1180 1000.1901 1004.9167 1019.9324 1023.1846 1032.7172 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