Gaussian 09 GINC-KIMIK2030 CBGUSER 000100549 EM64L-G09RevD.01 25-Jul-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 288.2121999999998 0 1 AuxInfo=1/0/N:17,23,15,13,11,9,7,5,4,6,8,10,12,14,21,19,16,22,20,18,3,1,2/CRV:15.3,16.3,18.3,19.3,20.3,21.1/rA:57OOO1CCCCCCCCCCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s15;s1s2;s18;s2;s19s20;s3s20;s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31482.inp" -scrdir="/scratch/" chk=000100549.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 000100549 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 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 1 1 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 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 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 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 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 20 20 21 22 23 23 23 16 18 18 20 22 5 6 24 25 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 13 38 39 14 40 41 15 42 43 16 44 45 17 46 47 48 49 50 51 52 19 21 53 21 22 54 23 55 56 57 1.4222 1.3448 1.3588 1.3589 1.2591 1.5326 1.5307 1.097 1.097 1.533 1.0975 1.0974 1.5304 1.0966 1.0965 1.5306 1.0968 1.0968 1.5326 1.0972 1.0972 1.5326 1.097 1.0967 1.5317 1.097 1.0969 1.5325 1.0974 1.0975 1.5298 1.0967 1.097 1.5294 1.0972 1.097 1.5227 1.0977 1.0975 1.5209 1.0961 1.0961 1.0967 1.0966 1.0948 1.0947 1.0945 1.3755 1.4153 1.0806 1.3755 1.4232 1.0809 1.5345 1.0932 1.0932 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A106 A107 16 18 5 5 5 6 6 24 4 4 4 7 7 26 4 4 4 8 8 28 5 5 5 9 9 30 6 6 6 10 10 32 7 7 7 11 11 34 8 8 8 12 12 36 9 9 9 13 13 38 10 10 10 14 14 40 11 11 11 15 15 42 12 12 12 16 16 44 13 13 13 17 17 46 1 1 1 14 14 48 15 15 15 50 50 51 1 1 2 18 18 21 2 2 21 19 19 20 3 3 20 22 22 22 55 55 56 1 2 4 4 4 4 4 4 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 18 20 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 14 40 41 40 41 41 15 42 43 42 43 43 16 44 45 44 45 45 17 46 47 46 47 47 14 48 49 48 49 49 50 51 52 51 52 52 2 19 19 21 53 53 21 22 22 20 54 54 20 23 23 55 56 57 56 57 57 118.5193 106.622 113.4765 108.7979 108.9145 109.4041 109.2687 106.7595 115.7527 108.4215 108.7362 108.5522 108.6401 106.3396 111.2756 109.5845 109.5617 109.5419 109.6075 107.1791 113.3726 108.7707 109.1849 109.1595 109.3646 106.7758 113.4178 109.0996 109.3945 108.9784 108.9705 106.7651 113.2892 109.0879 109.4496 108.7765 109.2416 106.7878 113.3659 109.2539 108.9374 108.9618 109.3255 106.7866 115.6891 108.7652 108.4895 108.3601 108.8045 106.339 113.2739 109.3486 108.9327 109.294 108.9823 106.8041 113.522 108.8464 108.8841 109.2143 109.4264 106.7229 113.8078 109.6944 109.5901 108.775 109.1942 105.4389 111.4252 109.7809 109.7511 109.279 109.2593 107.2492 108.6849 109.6328 109.805 109.8659 109.7913 109.0501 111.0042 111.0078 110.2493 108.3134 108.0805 108.0793 115.2542 134.1853 110.5605 106.133 126.757 127.11 110.5697 117.9351 131.4951 106.1147 127.321 126.5643 124.6865 115.2628 120.0506 109.5322 109.5318 109.8732 110.2566 108.8211 108.8103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 16 16 20 20 18 18 6 6 6 24 24 24 25 25 25 5 5 5 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 10 10 10 40 40 40 41 41 41 11 11 11 42 42 42 43 43 43 12 12 12 44 44 44 45 45 45 13 13 13 46 46 46 47 47 47 1 1 2 2 18 18 53 53 2 2 22 22 2 2 21 21 3 3 3 20 20 20 1 1 1 1 1 2 2 2 2 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 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 16 16 16 18 18 18 18 20 20 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 14 48 49 2 19 1 19 21 22 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 13 38 39 13 38 39 13 38 39 14 40 41 14 40 41 14 40 41 15 42 43 15 42 43 15 42 43 16 44 45 16 44 45 16 44 45 17 46 47 17 46 47 17 46 47 1 48 49 1 48 49 1 48 49 50 51 52 50 51 52 50 51 52 21 53 21 53 20 54 20 54 19 54 19 54 3 23 3 23 55 56 57 55 56 57 -178.886 61.0141 -58.774 179.9743 -0.0061 -179.995 -0.01 0.0135 -179.9893 178.8817 56.6727 -58.5469 -59.0819 178.7092 63.4895 56.9343 -65.2747 179.5057 179.0202 57.7188 -59.6114 57.3214 -63.9799 178.6899 -59.2298 179.4688 62.1387 -177.5886 -55.9541 60.2146 -55.4491 66.1853 -177.6459 59.7892 -178.5764 -62.4076 179.4663 -58.864 57.5926 -59.2075 62.4622 178.9189 58.1245 179.7943 -63.7491 176.7883 55.4713 -61.037 55.3716 -65.9453 177.5463 -61.1149 177.5681 61.0598 176.9439 55.2189 -61.0938 55.2064 -66.5186 177.1688 -60.9463 177.3287 61.016 -176.1439 -53.9633 61.3073 -54.652 67.5286 -177.2008 61.5655 -176.2538 -60.9832 177.1442 -60.6979 55.6856 -60.9676 61.1903 177.5739 55.3986 177.5564 -66.06 -177.8123 -55.9533 60.0293 59.7917 -178.3493 -62.3667 -55.4306 66.4284 -177.589 -176.4767 -54.3648 60.9449 61.335 -176.5531 -61.2434 -55.046 67.0659 -177.6244 -179.6944 59.1044 -58.5381 58.6516 -62.5496 179.8079 -57.8374 -179.0386 63.3189 -178.9728 -59.0177 60.9066 58.4091 178.3642 -61.7115 -56.1773 63.7779 -176.2978 -60.2621 60.2678 -179.9968 61.2313 -178.2388 -58.5033 178.2951 -61.175 58.5605 179.984 -0.0284 0.003 179.9906 0.0051 179.9983 -179.9824 0.0107 -0.0116 179.9952 179.9916 -0.0016 179.9498 0.0027 -0.0536 179.9993 -119.3648 119.5949 0.1218 60.5871 -60.4532 -179.9263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 322 342 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= 21321 NPrTT= 105696 LenC2= 12669 LenP2D= 38705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.06D-03 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 322 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00305 0.00315 0.00332 0.00337 0.00338 0.00343 0.00351 0.00356 0.00361 0.00370 0.00377 0.00431 0.00488 0.00532 0.01327 0.01774 0.02042 0.02134 0.02177 0.02277 0.02330 0.02385 0.02460 0.03425 0.03429 0.03434 0.03442 0.03447 0.03449 0.03455 0.03458 0.03487 0.03539 0.03545 0.03660 0.04611 0.04762 0.04788 0.04797 0.04798 0.04799 0.04800 0.04801 0.04805 0.04806 0.04825 0.04856 0.04887 0.05113 0.05532 0.05550 0.05616 0.06897 0.07180 0.08205 0.08312 0.08420 0.08428 0.08439 0.08441 0.08449 0.08450 0.08452 0.08457 0.08459 0.08463 0.11230 0.12086 0.12191 0.12268 0.12274 0.12275 0.12288 0.12290 0.12293 0.12297 0.12299 0.12302 0.12319 0.13536 0.14664 0.15829 0.15998 0.16000 0.16000 0.16023 0.16234 0.16362 0.19329 0.20885 0.21886 0.21905 0.21907 0.21908 0.21909 0.21910 0.21910 0.21917 0.21943 0.21962 0.22069 0.22211 0.22896 0.23259 0.24988 0.24999 0.25236 0.27692 0.29137 0.29158 0.29185 0.29194 0.29220 0.29236 0.29316 0.29320 0.29367 0.29399 0.29525 0.29879 0.30267 0.30404 0.32961 0.33811 0.33952 0.33958 0.33959 0.33968 0.33972 0.33996 0.34000 0.34005 0.34012 0.34016 0.34016 0.34018 0.34022 0.34026 0.34032 0.34041 0.34043 0.34048 0.34053 0.34055 0.34082 0.34108 0.34117 0.34184 0.34258 0.34271 0.34308 0.34344 0.34465 0.34554 0.34996 0.35919 0.35991 0.39389 0.43269 0.44470 0.48245 0.50338 0.51653 0.56880 0.79931 RFO step: Lambda=-7.62988588D-08. 1 2 0.00120194 0.00000084 0.00000060 0.00000004 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 A106 A107 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 2.81853 2.57624 2.62287 2.71613 2.40329 2.92028 2.92023 2.09805 2.09805 2.92034 2.09806 2.09805 2.92026 2.09786 2.09785 2.92029 2.09813 2.09810 2.91983 2.09795 2.09794 2.92059 2.09811 2.09808 2.92053 2.09705 2.09703 2.92044 2.09824 2.09822 2.92334 2.09762 2.09763 2.92145 2.09820 2.09821 2.88493 2.09088 2.09091 2.91793 2.09625 2.09626 2.09508 2.09506 2.09099 2.09100 2.08939 2.64416 2.71382 2.05384 2.63519 2.76819 2.05594 2.87895 2.08897 2.08883 2.07969 2.01265 1.85182 1.97745 1.90675 1.90679 1.90729 1.90750 1.85401 1.97885 1.90705 1.90694 1.90662 1.90657 1.85363 1.97788 1.90659 1.90671 1.90720 1.90738 1.85399 1.97792 1.90719 1.90707 1.90691 1.90691 1.85373 1.97555 1.90654 1.90670 1.90809 1.90837 1.85469 1.97893 1.90701 1.90701 1.90662 1.90661 1.85347 1.97528 1.90764 1.90783 1.90694 1.90712 1.85517 1.97845 1.90704 1.90695 1.90682 1.90682 1.85362 1.96336 1.90465 1.90477 1.91484 1.91542 1.85776 1.97866 1.90813 1.90812 1.90563 1.90565 1.85346 1.95135 1.91938 1.91895 1.90257 1.90197 1.86759 1.97165 1.90480 1.90478 1.91236 1.91237 1.85415 1.86914 1.89418 1.89459 1.94873 1.94910 1.90629 1.93645 1.93644 1.94756 1.87758 1.88151 1.88151 1.98971 2.35254 1.94093 1.84934 2.21466 2.21919 1.89303 2.07096 2.31920 1.88966 2.22487 2.16865 2.09321 2.13722 2.05275 1.93169 1.93252 1.90475 1.86159 1.91622 1.91681 -3.13973 1.03721 -1.03281 -3.13978 0.00127 3.14127 0.00009 0.00016 -3.14110 -3.14047 1.01162 -1.00953 -1.00971 -3.14080 1.12124 1.01164 -1.11945 -3.14060 3.14143 1.01059 -1.01060 1.01097 -1.11987 -3.14107 -1.01108 3.14126 1.12007 3.14156 -1.01070 1.01072 -1.01030 1.12063 -3.14113 1.01041 3.14134 -1.12042 -3.13960 -1.00925 1.01276 -1.00910 1.12125 -3.13993 1.01281 -3.14002 -1.11802 -3.14095 1.01112 -1.00986 1.01115 -1.11996 -3.14094 -1.01003 -3.14115 1.12106 -3.14112 1.01257 -1.01125 1.01258 -1.11691 -3.14074 -1.01122 -3.14071 1.11864 3.14123 -1.01090 1.01024 -1.01062 1.12044 3.14158 1.00992 3.14098 -1.12107 -3.13788 -1.00847 1.01508 -1.00799 1.12142 -3.13822 1.01505 -3.13873 -1.11518 3.14137 -1.01133 1.01088 1.01019 3.14067 -1.12030 -1.01075 1.11973 -3.14125 -3.14042 -1.02434 1.02775 1.01914 3.13522 -1.09587 -1.01623 1.09985 -3.13125 3.14146 1.00954 -1.00979 1.00959 -1.12233 3.14152 -1.00985 3.14141 1.12208 -3.13512 -1.06390 1.07613 1.02229 3.09351 -1.04965 -1.01030 1.06092 -3.08223 -1.04319 1.04297 3.14148 1.08449 -3.11254 -1.01403 3.11233 -1.08470 1.01381 -3.14136 0.00024 -0.00030 3.14130 0.00039 -3.14154 -3.14121 0.00004 -0.00034 3.14158 3.14085 -0.00041 -3.14089 0.00144 0.00113 -3.13973 -2.10486 2.11771 0.00580 1.03597 -1.02464 -3.13655 -0.00001 -0.00003 -0.00005 0.00002 0.00006 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00008 -0.00005 0.00001 0.00006 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 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0.00002 0.00000 -0.00006 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00003 0.00001 -0.00007 0.00003 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00006 -0.00001 -0.00002 -0.00002 -0.00004 0.00001 0.00004 -0.00006 -0.00002 0.00007 0.00006 -0.00005 -0.00003 0.00002 0.00002 -0.00003 -0.00002 0.00010 0.00006 0.00005 -0.00004 -0.00014 -0.00003 -0.00001 0.00004 -0.00002 0.00001 0.00000 -0.00001 -0.00005 0.00006 -0.00004 0.00008 -0.00004 0.00002 -0.00012 0.00010 -0.00002 -0.00011 0.00012 -0.00011 0.00008 0.00003 0.00002 0.00010 -0.00025 -0.00004 0.00006 0.00012 -0.00067 -0.00078 -0.00070 0.00047 0.00077 0.00017 -0.00006 -0.00024 -0.00009 -0.00028 -0.00029 -0.00031 -0.00028 -0.00028 -0.00031 -0.00025 -0.00026 -0.00028 -0.00018 -0.00022 -0.00019 -0.00019 -0.00023 -0.00020 -0.00015 -0.00019 -0.00016 -0.00035 -0.00031 -0.00030 -0.00033 -0.00030 -0.00029 -0.00032 -0.00029 -0.00028 -0.00035 -0.00032 -0.00032 -0.00031 -0.00028 -0.00029 -0.00033 -0.00030 -0.00030 -0.00023 -0.00029 -0.00025 -0.00027 -0.00033 -0.00030 -0.00023 -0.00029 -0.00025 -0.00032 -0.00034 -0.00034 -0.00034 -0.00035 -0.00036 -0.00036 -0.00038 -0.00038 -0.00012 -0.00010 -0.00010 -0.00007 -0.00004 -0.00004 -0.00006 -0.00003 -0.00003 -0.00059 -0.00057 -0.00060 -0.00056 -0.00054 -0.00057 -0.00056 -0.00054 -0.00057 0.00024 0.00022 0.00022 0.00023 0.00022 0.00022 0.00022 0.00021 0.00021 -0.00005 -0.00014 -0.00003 -0.00005 -0.00014 -0.00003 -0.00006 -0.00015 -0.00004 -0.00017 -0.00021 -0.00012 -0.00015 -0.00019 -0.00011 -0.00011 -0.00015 -0.00006 -0.00061 -0.00047 -0.00065 -0.00056 -0.00041 -0.00059 -0.00060 -0.00046 -0.00064 -0.00004 -0.00009 -0.00006 -0.00004 -0.00009 -0.00006 -0.00006 -0.00011 -0.00008 0.00003 -0.00004 0.00032 0.00025 -0.00047 -0.00010 -0.00039 -0.00003 0.00044 0.00009 0.00026 -0.00008 0.00003 -0.00010 0.00022 0.00009 0.00058 0.00055 0.00050 0.00071 0.00069 0.00064 2.81852 2.57619 2.62274 2.71614 2.40337 2.92030 2.92030 2.09809 2.09808 2.92037 2.09808 2.09809 2.92031 2.09790 2.09788 2.92036 2.09815 2.09815 2.91985 2.09798 2.09797 2.92063 2.09813 2.09813 2.92057 2.09708 2.09706 2.92047 2.09825 2.09825 2.92331 2.09766 2.09766 2.92151 2.09824 2.09824 2.88495 2.09090 2.09093 2.91804 2.09629 2.09629 2.09514 2.09512 2.09102 2.09103 2.08941 2.64433 2.71375 2.05385 2.63532 2.76813 2.05597 2.87906 2.08898 2.08883 2.07969 2.01262 1.85180 1.97745 1.90676 1.90684 1.90728 1.90745 1.85400 1.97880 1.90708 1.90695 1.90664 1.90657 1.85363 1.97792 1.90659 1.90667 1.90721 1.90737 1.85398 1.97794 1.90721 1.90709 1.90692 1.90685 1.85372 1.97555 1.90654 1.90667 1.90811 1.90837 1.85470 1.97895 1.90703 1.90694 1.90665 1.90661 1.85346 1.97527 1.90767 1.90781 1.90695 1.90713 1.85517 1.97842 1.90704 1.90696 1.90685 1.90681 1.85361 1.96334 1.90465 1.90476 1.91486 1.91545 1.85774 1.97866 1.90813 1.90818 1.90563 1.90563 1.85343 1.95131 1.91939 1.91899 1.90252 1.90195 1.86766 1.97172 1.90475 1.90476 1.91239 1.91239 1.85412 1.86913 1.89428 1.89465 1.94878 1.94906 1.90615 1.93642 1.93643 1.94761 1.87757 1.88152 1.88152 1.98970 2.35250 1.94099 1.84929 2.21474 2.21915 1.89305 2.07084 2.31930 1.88965 2.22476 2.16878 2.09311 2.13729 2.05279 1.93171 1.93262 1.90450 1.86155 1.91628 1.91693 -3.14041 1.03643 -1.03352 -3.13931 0.00204 3.14144 0.00003 -0.00008 -3.14120 -3.14075 1.01133 -1.00984 -1.00999 -3.14108 1.12093 1.01139 -1.11971 -3.14089 3.14125 1.01037 -1.01080 1.01078 -1.12011 -3.14127 -1.01123 3.14107 1.11991 3.14121 -1.01101 1.01042 -1.01063 1.12033 -3.14142 1.01009 3.14105 -1.12070 -3.13994 -1.00956 1.01244 -1.00941 1.12097 -3.14022 1.01249 -3.14032 -1.11832 -3.14118 1.01083 -1.01011 1.01089 -1.12030 -3.14124 -1.01025 -3.14144 1.12081 -3.14144 1.01224 -1.01159 1.01224 -1.11727 -3.14110 -1.01158 -3.14109 1.11826 3.14111 -1.01100 1.01014 -1.01068 1.12039 3.14153 1.00986 3.14094 -1.12110 -3.13846 -1.00904 1.01448 -1.00855 1.12087 -3.13879 1.01450 -3.13927 -1.11574 -3.14158 -1.01111 1.01110 1.01042 3.14089 -1.12008 -1.01053 1.11993 -3.14104 -3.14047 -1.02448 1.02772 1.01909 3.13508 -1.09590 -1.01629 1.09969 -3.13129 3.14129 1.00933 -1.00991 1.00944 -1.12252 3.14142 -1.00996 3.14126 1.12202 -3.13573 -1.06436 1.07548 1.02173 3.09310 -1.05024 -1.01090 1.06047 -3.08287 -1.04323 1.04288 3.14142 1.08445 -3.11263 -1.01409 3.11227 -1.08481 1.01373 -3.14132 0.00020 0.00003 3.14155 -0.00008 3.14154 3.14158 0.00002 0.00010 -3.14152 3.14112 -0.00050 -3.14086 0.00134 0.00135 -3.13964 -2.10428 2.11826 0.00630 1.03669 -1.02395 -3.13592 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000011 0.006220 0.001202 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.143112e-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 R52 R53 R54 R55 R56 R57 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 20 20 21 22 23 23 23 16 18 18 20 22 5 6 24 25 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 13 38 39 14 40 41 15 42 43 16 44 45 17 46 47 48 49 50 51 52 19 21 53 21 22 54 23 55 56 57 1.4915 1.3633 1.388 1.4373 1.2718 1.5453 1.5453 1.1102 1.1102 1.5454 1.1102 1.1102 1.5453 1.1101 1.1101 1.5454 1.1103 1.1103 1.5451 1.1102 1.1102 1.5455 1.1103 1.1103 1.5455 1.1097 1.1097 1.5454 1.1103 1.1103 1.547 1.11 1.11 1.546 1.1103 1.1103 1.5266 1.1064 1.1065 1.5441 1.1093 1.1093 1.1087 1.1087 1.1065 1.1065 1.1057 1.3992 1.4361 1.0868 1.3945 1.4649 1.088 1.5235 1.1054 1.1054 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 A106 A107 16 18 5 5 5 6 6 24 4 4 4 7 7 26 4 4 4 8 8 28 5 5 5 9 9 30 6 6 6 10 10 32 7 7 7 11 11 34 8 8 8 12 12 36 9 9 9 13 13 38 10 10 10 14 14 40 11 11 11 15 15 42 12 12 12 16 16 44 13 13 13 17 17 46 1 1 1 14 14 48 15 15 15 50 50 51 1 1 2 18 18 21 2 2 21 19 19 20 3 3 20 22 22 22 55 55 56 1 2 4 4 4 4 4 4 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 18 20 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 14 40 41 40 41 41 15 42 43 42 43 43 16 44 45 44 45 45 17 46 47 46 47 47 14 48 49 48 49 49 50 51 52 51 52 52 2 19 19 21 53 53 21 22 22 20 54 54 20 23 23 55 56 57 56 57 57 115.3165 106.1014 113.2996 109.2485 109.2508 109.2794 109.2918 106.2267 113.38 109.266 109.2594 109.2414 109.2385 106.2052 113.3244 109.2396 109.2462 109.2748 109.2847 106.2257 113.3263 109.2739 109.2668 109.2581 109.2581 106.2109 113.1905 109.2368 109.246 109.3255 109.3417 106.2657 113.3842 109.2639 109.2636 109.2415 109.2405 106.1959 113.1754 109.2998 109.3104 109.2596 109.2702 106.2937 113.3568 109.2653 109.26 109.2525 109.2525 106.2046 112.4923 109.1284 109.1354 109.7121 109.7453 106.4417 113.369 109.328 109.3273 109.1848 109.1858 106.1953 111.8039 109.9725 109.9476 109.0094 108.9748 107.0049 112.9674 109.1367 109.136 109.5703 109.571 106.2349 107.0939 108.5284 108.5521 111.6538 111.6755 109.2226 110.9504 110.9496 111.587 107.5775 107.8026 107.8028 114.002 134.7908 111.2072 105.9591 126.8908 127.1501 108.4625 118.6571 132.8803 108.2698 127.4755 124.2547 119.9323 122.4535 117.6142 110.6778 110.7253 109.1342 106.6612 109.7912 109.825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 16 16 20 20 18 18 6 6 6 24 24 24 25 25 25 5 5 5 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 10 10 10 40 40 40 41 41 41 11 11 11 42 42 42 43 43 43 12 12 12 44 44 44 45 45 45 13 13 13 46 46 46 47 47 47 1 1 2 2 18 18 53 53 2 2 22 22 2 2 21 21 3 3 3 20 20 1 1 1 1 1 2 2 2 2 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 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 16 16 16 18 18 18 18 20 20 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 14 48 49 2 19 1 19 21 22 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 13 38 39 13 38 39 13 38 39 14 40 41 14 40 41 14 40 41 15 42 43 15 42 43 15 42 43 16 44 45 16 44 45 16 44 45 17 46 47 17 46 47 17 46 47 1 48 49 1 48 49 1 48 49 50 51 52 50 51 52 50 51 52 21 53 21 53 20 54 20 54 19 54 19 54 3 23 3 23 55 56 57 55 56 -179.8935 59.4278 -59.1759 -179.8959 0.073 179.9816 0.0052 0.0091 -179.9719 -179.9357 57.9617 -57.8417 -57.8519 -179.9545 64.2421 57.9628 -64.1397 -179.9432 179.9909 57.9026 -57.9033 57.9243 -64.164 -179.9699 -57.9305 179.9812 64.1753 179.998 -57.9089 57.91 -57.8857 64.2074 -179.9737 57.8923 179.9855 -64.1956 -179.8858 -57.8255 58.0267 -57.8171 64.2431 -179.9047 58.0299 -179.9099 -64.0577 -179.9632 57.9328 -57.8606 57.9349 -64.1691 -179.9626 -57.8704 -179.9744 64.2322 -179.9728 58.0162 -57.9406 58.0165 -63.9944 -179.9513 -57.9388 -179.9497 64.0935 179.9795 -57.92 57.8828 -57.9041 64.1964 179.9992 57.8641 179.9646 -64.2326 -179.7871 -57.7811 58.1598 -57.7536 64.2524 -179.8067 58.1583 -179.8358 -63.8949 -180.0126 -57.9452 57.919 57.8797 179.9472 -64.1886 -57.9118 64.1557 -179.9801 -179.9327 -58.6903 58.8858 58.3926 179.635 -62.7888 -58.2257 63.0167 -179.4072 179.9926 57.8422 -57.8567 57.8454 -64.305 179.996 -57.8603 179.9893 64.2904 -179.6289 -60.9567 61.6578 58.5729 177.2451 -60.1404 -57.8857 60.7865 -176.599 -59.7703 59.7577 179.9936 62.1367 -178.3353 -58.0995 178.3233 -62.1487 58.0871 -179.9865 0.0138 -0.0169 179.9834 0.0223 180.0029 180.0219 0.0026 -0.0196 -180.001 179.9577 -0.0237 -179.9599 0.0823 0.0646 -179.8932 -120.5997 121.3359 0.3321 59.357 -58.7074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2121999999998 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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 H 1S 2S 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 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 -6.6082 -1.4356 0.1961 6.7652 -230.9286 -139.4253 -141.0501 -2.2049 1.5990 -0.0997 -60.4606 31.0427 29.4179 -2.2049 1.5990 -0.0997 -814.8630 -14.4998 0.6947 112.5419 12.9915 24.6447 51.7477 2.4519 -1.2951 0.0915 -60214.4573 -783.1635 -255.9450 744.1436 174.3186 -79.8868 0.5511 -19.3390 -0.5394 -7740.1265 -7855.3780 -168.2729 3.8650 -16.9969 14.5150 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:17,23,15,13,11,9,7,5,4,6,8,10,12,14,21,19,16,22,20,18,3,1,2/CRV:15.3,16.3,18.3,19.3,20.3,21.1/rA:57OOO1CCCCCCCCCCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s15;s1s2;s18;s2;s19s20;s3s20;s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1172621 0.0280972 0.0278023 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= 239 241 241 243 246 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 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= 21321 NPrTT= 105696 LenC2= 12598 LenP2D= 38384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.09D-03 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 236 238 239 241 241 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1006.17941033618 -1005.79906373389 0.380346602296 -1006.16186485678 -0.362801122895 -1006.38826077686 -0.226395920078 -1006.71532522194 -0.327064445084 -1006.79476033050 -0.079435108556 -1006.80690406890 -0.012143738403 -1006.80976029174 -0.002856222842 -1006.81021022044 -0.000449928698 -1006.81023998603 -0.000029765585 -1006.81025259211 -0.000012606087 -1006.81057963482 -0.000327042702 -1006.81058086343 -0.000001228614 -1006.81057988325 0.000000980176 -1006.81058115624 -0.000001272987 -1006.81058119627 -0.000000040033 -1006.81058119666 -0.000000000385 -1006.81058119674 -0.000000000080 -1006.81058119676 -0.000000000020 -1006.81058120 19 1.003010729261e+03 -5.648863633589e+03 1.986178393359e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288652 IEndB= 288652 NGot= 939524096 MDV= 939341187 LenX= 939341187 LenY= 939251942 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. -2.59986996e+00 -5.64812175e-01 7.71560085e-02 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 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 1 1 0.013107848 0.030797281 0.000352164 -0.026327039 0.036824798 0.002362653 0.012175622 -0.027626203 -0.001498856 -0.006568071 0.001459215 0.000506976 -0.000334815 0.002900956 0.000192090 -0.000354553 -0.005975492 -0.000383539 0.003705255 -0.000322402 -0.000188446 0.004278017 0.003485095 0.000981942 -0.003014483 0.000358007 -0.001457255 0.000743843 -0.001144668 0.000603326 0.000210649 -0.002779814 0.000393582 0.002485192 -0.001785986 -0.001653909 0.007153468 -0.001731561 0.001752956 0.001831677 0.008358651 -0.000045852 0.003155148 0.003335425 -0.000125002 -0.023899936 -0.014408485 0.001227503 -0.005743912 -0.001813343 -0.000351126 -0.018797555 -0.001673344 0.000700457 -0.009787880 -0.023830421 -0.000470964 0.035833327 -0.013943837 -0.001945244 0.004079643 -0.014990306 -0.000702429 0.029633933 0.038283921 0.000314152 -0.008617236 -0.006647246 -0.000003745 0.001010421 -0.006155908 0.005744364 0.000541419 -0.005379916 -0.006461395 -0.000249083 0.006315064 -0.005789384 0.000162477 0.005531073 0.006565595 -0.000009205 0.005293103 0.006194863 -0.000097808 0.005942989 -0.005714850 -0.000600728 -0.005681546 -0.006614198 -0.000586806 -0.006329085 0.005820976 -0.000513522 -0.005768137 0.005820606 -0.000623444 -0.005244400 -0.006128962 0.001033445 0.006525613 -0.005715292 0.000046221 0.005448593 0.006555607 -0.000238985 0.005713124 0.005875920 0.000670934 0.005551434 -0.005963550 0.000957783 -0.005699589 -0.006400011 -0.000945581 -0.006194766 0.005910248 -0.000959284 -0.005576112 0.006351006 -0.000990625 -0.006392694 -0.006120074 -0.001394568 0.005880652 0.006065420 -0.000477674 0.005754270 -0.006197724 0.000329242 0.003003278 -0.006064571 0.001352994 0.003005779 0.006051460 0.000752957 -0.005782725 0.005769510 0.001433082 -0.005950684 -0.005554310 0.000923509 -0.007015200 0.006222729 0.000572834 -0.006597753 -0.006588831 -0.001231429 0.004912611 0.005226658 -0.000451807 0.004915302 -0.005415020 -0.007863173 -0.002032669 -0.000576305 -0.002686569 -0.003502234 0.000006747 0.004127046 -0.001532451 -0.000207262 -0.006646705 0.006293777 0.003936756 -0.006915420 0.006567841 -0.002893844 0.004619910 -0.002948876 -0.000274320 0.038283921 0.008623067 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1006.82873904069 -1006.82881676940 -0.000077728711 -1006.82934419704 -0.000527427635 -1006.82934246978 0.000001727253 -1006.82934554502 -0.000003075237 -1006.82934560432 -0.000000059301 -1006.82934585260 -0.000000248282 -1006.82934586197 -0.000000009370 -1006.82934586241 -0.000000000433 -1006.82934586247 -0.000000000067 -1006.82934586252 -0.000000000045 -1006.82934586 11 1.001588905380e+03 -5.608856599512e+03 1.967193954241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288652 IEndB= 288652 NGot= 939524096 MDV= 939341187 LenX= 939341187 LenY= 939251942 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. (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 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 -18.839795 -18.824235 -18.739646 -10.029477 -9.984501 -9.976569 -9.959888 -9.925017 -9.922115 -9.911915 -9.908281 -9.898924 -9.894308 -9.890901 -9.888786 -9.888312 -9.887089 -9.886484 -9.886005 -9.885146 -9.884513 -9.883992 -9.878200 -1.046767 -0.990892 -0.932431 -0.750464 -0.748456 -0.732458 -0.722207 -0.709258 -0.697654 -0.679902 -0.658485 -0.647292 -0.624079 -0.594432 -0.569441 -0.561025 -0.539411 -0.537609 -0.522791 -0.515555 -0.509260 -0.506693 -0.504511 -0.480951 -0.461267 -0.434391 -0.425965 -0.424597 -0.417788 -0.410206 -0.406666 -0.392025 -0.390660 -0.384735 -0.380828 -0.378595 -0.375103 -0.367740 -0.359150 -0.357547 -0.351954 -0.347133 -0.340416 -0.335792 -0.329532 -0.327071 -0.324221 -0.317671 -0.312583 -0.312459 -0.305955 -0.301990 -0.294582 -0.290803 -0.290415 -0.284643 -0.283436 -0.280995 -0.277581 -0.275803 -0.272836 -0.270482 -0.262237 -0.251763 -0.196911 -0.193652 -0.084455 -0.002169 0.019327 0.043155 0.064278 0.072673 0.078988 0.083592 0.084036 0.087424 0.091250 0.099409 0.105732 0.110395 0.114252 0.116703 0.119994 0.124897 0.129499 0.135452 0.138667 0.142511 0.144342 0.146366 0.149554 0.150961 0.152463 0.155880 0.163404 0.165964 0.168155 0.173632 0.175142 0.179173 0.180640 0.183384 0.185779 0.189729 0.191903 0.192316 0.192877 0.195406 0.197504 0.199177 0.201727 0.210732 0.212114 0.223670 0.223937 0.232865 0.234254 0.237676 0.243136 0.243592 0.246493 0.253750 0.256104 0.264395 0.267516 0.271623 0.272590 0.274447 0.279990 0.283202 0.285527 0.292805 0.293824 0.296303 0.301216 0.305898 0.308778 0.309113 0.310728 0.314586 0.321399 0.330950 0.334946 0.338161 0.347566 0.354487 0.355669 0.362390 0.363060 0.369827 0.383466 0.386838 0.388450 0.392827 0.403833 0.414172 0.415577 0.422625 0.433674 0.433960 0.439981 0.454566 0.460421 0.461924 0.467352 0.470870 0.485610 0.490730 0.500036 0.500335 0.502827 0.510743 0.518579 0.529738 0.532927 0.538392 0.549873 0.556134 0.562829 0.572123 0.598127 0.604820 0.617992 0.644383 0.678889 0.731211 0.746550 0.760006 0.765121 0.776943 0.794231 0.816879 0.829003 0.835051 0.849773 0.868204 0.876188 0.885753 0.892470 0.896965 0.918537 0.932207 0.941579 0.943480 0.953636 0.958400 0.960671 0.973157 0.975707 0.988070 0.998040 1.000748 1.009985 1.023242 1.024747 1.032003 1.041426 1.055383 1.066776 1.072684 1.084477 1.088100 1.102396 1.106624 1.109196 1.122568 1.130965 1.144063 1.146634 1.150017 1.161182 1.167391 1.172355 1.178320 1.179364 1.179824 1.191379 1.213917 1.217519 1.220027 1.263245 1.326325 1.338885 1.347510 1.350147 1.391264 1.448920 1.509722 1.570694 1.658404 1.696794 1.778889 22.315756 22.414024 22.471847 22.502790 22.529412 22.537294 22.563296 22.585210 22.597416 22.606508 22.627034 22.634489 22.645131 22.658963 22.667820 22.677487 22.686645 22.691327 22.693604 22.718068 41.488259 41.534360 41.549023 29.115551 29.115617 29.117627 15.956740 15.957116 15.958658 15.954697 15.954749 15.955169 15.956836 15.958241 15.958060 15.958067 15.958085 15.958096 15.954812 15.958109 15.958933 15.958119 15.958149 15.958177 15.958202 15.957725 2.449715 2.629205 2.621906 1.431576 1.770168 1.350999 1.398451 1.536350 1.539817 1.448706 1.505320 1.539993 1.489901 1.512480 1.528979 1.632548 1.710697 1.356681 1.358961 1.204629 1.232006 1.256150 1.417471 2.025697 1.030739 0.918979 0.962592 1.485617 1.055121 1.489178 0.967341 1.333131 0.966152 1.264415 1.129371 1.090929 1.097998 1.034205 1.240428 1.294764 1.920122 1.073433 1.570073 1.540263 1.777800 1.155088 1.580697 1.268546 1.347713 1.853803 1.222570 1.200366 1.125140 1.887572 1.202167 1.072967 1.412569 1.260439 1.046284 1.170179 1.030531 1.007591 1.543347 1.571565 1.776007 2.372717 1.978509 2.007198 2.325260 1.797894 1.212566 1.012923 1.573160 1.198490 1.153590 1.066819 0.952172 1.069590 1.127978 1.415308 1.587253 1.137319 1.072759 1.241297 1.709855 1.221080 1.241286 1.109112 1.282467 1.005757 1.127373 1.245129 1.288415 1.489336 1.204836 1.158727 1.287937 1.300176 1.089080 0.965735 1.020382 1.301557 1.082747 1.299182 1.134036 1.164755 1.378958 1.528879 1.116173 1.117543 1.385470 1.280357 1.396632 1.616318 1.531089 1.575077 1.580134 1.589065 1.366315 1.349012 1.497567 1.382394 1.538133 1.175585 1.495527 1.555148 1.328643 1.893506 1.259907 1.144576 1.770437 1.559361 1.174396 1.862925 1.095424 1.058522 1.028424 1.422337 1.700148 1.258516 1.903391 1.626480 1.382509 1.611106 1.377171 1.808487 1.793954 1.564989 1.418994 1.590976 1.769017 1.565304 1.812944 1.414235 2.258484 1.480488 2.442313 2.624974 1.460100 2.303950 2.580355 2.153357 2.229904 2.271161 1.394422 2.375518 2.219392 2.541962 1.549132 2.319460 2.833131 2.820156 2.669511 1.181527 2.878401 2.302313 1.109690 1.086816 2.069478 2.058931 2.123658 2.759175 1.813481 2.040318 2.383227 2.152603 2.658764 2.652938 2.691549 2.417492 2.167573 2.891822 2.727100 2.989507 2.914231 2.864013 2.633376 2.897009 2.727289 2.993195 3.063654 2.807826 3.004221 3.085048 3.015041 2.363304 3.049317 3.112931 3.113868 2.385416 3.104776 3.089407 2.849083 3.078227 3.074405 2.429333 2.923755 2.972261 2.528263 2.510870 2.578335 2.670029 2.590628 2.598040 2.580122 2.783163 2.697319 2.544938 2.540785 2.565529 2.624617 2.583509 2.565209 2.550043 2.581950 2.549103 2.584464 2.616930 2.734291 2.859592 2.675288 2.796020 3.046013 2.877765 2.855873 2.776692 2.813024 2.837924 2.854475 5.139566 5.153630 5.500953 57.406242 57.407078 57.414056 57.414195 57.407614 57.415408 57.415620 57.413566 57.399876 57.409768 57.404237 57.379061 57.396876 57.386356 57.379015 57.377659 57.374386 57.374417 57.371340 57.386773 105.846771 105.839708 105.845170 1.001588905380D+03 PT3819.500S 2017-07-25T14:29:48.000+02:00 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|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|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 1.13218 0.85949 0.94023 0.86713 0.97844 1.19627 1.31141 0.11177 0.35559 0.43966 1.13226 0.85935 0.95409 0.86614 1.01270 1.22504 1.23600 0.13530 0.33550 0.43747 1.13252 0.85918 0.97481 0.86469 1.09552 1.30951 0.96645 0.25516 0.41649 0.35976 1.17427 0.81419 0.72485 0.60431 0.86629 0.88494 0.92179 0.04825 0.14373 0.21525 1.17427 0.81419 0.72466 0.60444 0.86569 0.88503 0.92127 0.04624 0.14772 0.21045 1.17426 0.81419 0.72516 0.60412 0.86615 0.88509 0.92334 0.04875 0.13785 0.22149 1.17427 0.81419 0.72514 0.60336 0.86567 0.88535 0.92208 0.04763 0.14344 0.21366 1.17427 0.81419 0.72480 0.60519 0.86580 0.88478 0.92260 0.04665 0.14329 0.21211 1.17427 0.81419 0.72522 0.60296 0.86601 0.88541 0.92178 0.04743 0.14285 0.21155 1.17426 0.81419 0.72475 0.60814 0.86323 0.88504 0.92553 0.04449 0.13929 0.21463 1.17427 0.81419 0.72517 0.60245 0.86691 0.88478 0.92028 0.04348 0.14727 0.20041 1.17425 0.81422 0.72416 0.60629 0.86255 0.88871 0.92608 0.05092 0.14181 0.19196 1.17427 0.81421 0.72636 0.59714 0.86652 0.88416 0.92086 0.03958 0.14066 0.19908 1.17423 0.81417 0.72463 0.61263 0.85638 0.88989 0.94141 0.04629 0.13096 0.21960 1.17426 0.81426 0.72643 0.58799 0.86330 0.88754 0.92392 0.04777 0.13707 0.20537 1.17433 0.81412 0.74693 0.61090 0.77479 0.86273 0.98168 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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 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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 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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 H 1S|2S|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|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 0.85934 0.94936 0.89190 0.96459 1.16331 1.30574 0.14365 0.35603 0.44835 1.13239 0.85926 0.95746 0.89589 0.98816 1.19662 1.23505 0.17663 0.35120 0.45268 1.13255 0.85915 0.97655 0.87131 1.12573 1.26208 0.97175 0.28492 0.38961 0.36390 1.17431 0.81421 0.72336 0.61962 0.85904 0.87767 0.91443 0.05002 0.14322 0.21080 1.17431 0.81421 0.72340 0.61943 0.85906 0.87758 0.91446 0.04961 0.14294 0.21092 1.17431 0.81421 0.72336 0.62007 0.85851 0.87780 0.91528 0.04928 0.14202 0.21122 1.17431 0.81421 0.72348 0.61900 0.85928 0.87756 0.91412 0.04977 0.14341 0.21008 1.17431 0.81421 0.72319 0.62083 0.85869 0.87795 0.91518 0.04972 0.14310 0.20812 1.17431 0.81421 0.72355 0.61867 0.85914 0.87747 0.91423 0.04887 0.14355 0.20793 1.17430 0.81421 0.72343 0.62225 0.85572 0.87823 0.91853 0.04553 0.13830 0.21203 1.17431 0.81422 0.72384 0.61789 0.85953 0.87747 0.91394 0.04692 0.14336 0.20169 1.17430 0.81424 0.72248 0.62379 0.85469 0.88035 0.91877 0.05553 0.14108 0.19026 1.17432 0.81423 0.72486 0.61185 0.85856 0.87676 0.91374 0.03966 0.13960 0.19968 1.17426 0.81419 0.72396 0.62566 0.84914 0.88440 0.93841 0.04573 0.12448 0.21996 1.17431 0.81428 0.72447 0.60707 0.85290 0.87935 0.91632 0.04846 0.14141 0.19833 1.17445 0.81408 0.74762 0.64014 0.75734 0.84188 0.97232 0.04500 0.11382 0.21140 1.17426 0.81436 0.72498 0.68412 0.88445 0.89827 0.91577 0.16993 0.19696 0.23325 1.17440 0.81413 0.78466 0.21719 0.75773 0.87380 0.86929 -0.09033 0.10519 0.18188 1.17425 0.81433 0.74258 0.49184 0.90342 0.90219 0.85569 0.03577 0.13310 0.30451 1.17445 0.81393 0.77061 0.37692 0.78535 0.85493 0.89774 -0.10821 -0.02869 0.24390 1.17438 0.81411 0.75588 0.53638 0.91444 0.93817 0.76239 0.08810 0.10761 0.22487 1.17461 0.81393 0.78940 0.33232 0.86697 0.91723 0.68733 0.06786 0.06658 0.17581 1.17420 0.81428 0.72807 0.70810 0.94980 0.86166 0.92527 0.23178 0.14043 0.21872 0.51391 0.29202 0.51391 0.29194 0.51389 0.29200 0.51389 0.29206 0.51383 0.29096 0.51383 0.29084 0.51389 0.29291 0.51390 0.29294 0.51378 0.29169 0.51378 0.29158 0.51380 0.29404 0.51381 0.29407 0.51357 0.28791 0.51358 0.28773 0.51368 0.29688 0.51369 0.29689 0.51340 0.29180 0.51340 0.29176 0.51356 0.29871 0.51356 0.29871 0.51130 0.26666 0.51122 0.26671 0.51420 0.29103 0.51420 0.29103 0.51389 0.26651 0.51391 0.26652 0.51096 0.27936 0.51096 0.27937 0.51141 0.27338 0.50999 0.23323 0.50749 0.21009 0.50361 0.25189 0.50366 0.25175 0.50598 0.24574 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 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 H H -0.214615 -0.245347 -0.237568 -0.386684 -0.385913 -0.386059 -0.385217 -0.385279 -0.381935 -0.382545 -0.373160 -0.375508 -0.353275 -0.400176 -0.356904 -0.318048 -0.696371 0.312056 -0.357690 0.219048 -0.316334 0.107970 -0.752291 0.194071 0.194149 0.194113 0.194049 0.195208 0.195327 0.193199 0.193162 0.194532 0.194636 0.192156 0.192125 0.198516 0.198689 0.189432 0.189425 0.194804 0.194839 0.187730 0.187729 0.222043 0.222069 0.194772 0.194770 0.219607 0.219570 0.209676 0.209673 0.215210 0.256788 0.282417 0.244494 0.244583 0.248281 0.00000 -2.60271614e+00 -4.40934379e-01 -2.46337023e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6154 -1.1207 -0.0626 6.7100 -230.1602 -139.3159 -141.9587 1.1452 -0.6110 0.1029 -59.6819 31.1624 28.5195 1.1452 -0.6110 0.1029 -799.7725 -13.6320 -6.2258 111.6652 57.7512 -8.3890 48.7421 2.3610 -1.9878 1.3155 -61138.3258 -781.1386 -245.8296 1126.7599 -182.1419 -79.1258 -4.4226 -106.5094 -3.9794 -7884.7000 -8066.9100 -166.1095 13.1287 -34.7250 10.9662 0 -1006.8293459 4.352E-9 1.817E-5 -44.3720342,23.1684713,21.2035629,0.8514584,-0.454231,0.0765246 C01 [X(C20H34O3)] -2.6027161 -0.4409344 -0.0246337 @ 0.000018934 0.000004968 -0.000042392 -0.000057578 0.000024874 0.000009814 0.000029123 -0.000057083 -0.000006582 -0.000028253 0.000001661 -0.000001692 0.000007042 0.000006330 -0.000004570 0.000009394 -0.000011643 -0.000001039 0.000023143 0.000003495 -0.000005706 0.000015410 0.000005706 0.000000577 -0.000018634 -0.000003463 -0.000009763 -0.000007335 -0.000000730 -0.000000141 -0.000005164 -0.000006309 -0.000001372 0.000025192 0.000003911 -0.000006750 0.000022316 -0.000004815 -0.000000599 -0.000018021 0.000021433 0.000000032 -0.000000222 0.000008302 -0.000002735 0.000017163 0.000029566 0.000026507 -0.000025655 -0.000002403 -0.000000881 0.000025723 0.000098365 0.000041726 0.000046940 -0.000078663 -0.000025426 0.000013351 0.000005743 -0.000033476 -0.000044885 -0.000047439 0.000028277 -0.000019214 0.000061611 0.000021378 -0.000001286 0.000027922 -0.000019269 0.000001100 -0.000007688 0.000008162 0.000005977 -0.000005810 -0.000005542 0.000000807 0.000003067 -0.000003048 -0.000002392 0.000007287 0.000008043 -0.000002281 0.000009156 0.000008884 0.000000108 0.000008675 -0.000009203 -0.000001854 -0.000003638 -0.000004443 -0.000004466 -0.000009183 0.000012317 0.000000133 -0.000007477 0.000007920 -0.000003229 -0.000005913 -0.000009100 0.000001908 0.000005968 -0.000003831 0.000004010 0.000007623 0.000013269 0.000000008 0.000007126 0.000007451 0.000000592 0.000006440 -0.000007644 0.000002017 -0.000001177 -0.000002466 -0.000001730 -0.000007401 0.000007081 0.000000107 -0.000007592 0.000010469 -0.000004775 -0.000008230 -0.000005018 0.000000393 0.000008289 0.000005759 -0.000005135 0.000006843 -0.000005700 0.000003184 -0.000003808 -0.000006332 0.000001812 -0.000004985 0.000008058 0.000005844 -0.000010093 0.000008064 0.000003265 -0.000008489 -0.000004851 0.000002070 -0.000026404 0.000004228 -0.000006989 -0.000021110 -0.000011084 0.000002127 0.000006564 0.000006305 0.000000955 0.000007257 -0.000005651 -0.000005825 -0.000000182 -0.000000217 0.000002770 -0.000009599 -0.000007333 -0.000004561 -0.000016610 0.000001938 -0.000009282 0.000004321 0.000000870 -0.000012643 0.000007026 0.000006271 -0.000001511 -0.000021590 0.000000457 288.2121999999998 AuxInfo=1/0/N:17,23,15,13,11,9,7,5,4,6,8,10,12,14,21,19,16,22,20,18,3,1,2/CRV:15.3,16.3,18.3,19.3,20.3,21.1/rA:57OOO1CCCCCCCCCCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s15;s1s2;s18;s2;s19s20;s3s20;s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000100549 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C20H34O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:17,23,15,13,11,9,7,5,4,6,8,10,12,14,21,19,16,22,20,18,3,1,2/CRV:15.3,16.3,18.3,19.3,20.3,21.1/rA:57OOO1CCCCCCCCCCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s15;s1s2;s18;s2;s19s20;s3s20;s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32237.inp" -scrdir="/scratch/" chk=000100549-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 000100549 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 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 1 1 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 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 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 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| 0.000097 0.000019 0.089020 0.022221 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.827495e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1633.2444388676 298 688 298 89 89 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 C20H34O3 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 0 288.2121999999998 AuxInfo=1/0/N:17,23,15,13,11,9,7,5,4,6,8,10,12,14,21,19,16,22,20,18,3,1,2/CRV:15.3,16.3,18.3,19.3,20.3,21.1/rA:57OOO1CCCCCCCCCCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s15;s1s2;s18;s2;s19s20;s3s20;s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1172624 0.0280972 0.0278023 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= 21321 NPrTT= 105696 LenC2= 12598 LenP2D= 38384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.09D-03 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 236 238 239 241 241 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1006.23248615619 -1005.80517573331 0.427310422874 -1006.13632390348 -0.331148170168 -1006.42201899863 -0.285695095146 -1006.73447688227 -0.312457883644 -1006.81222263443 -0.077745752155 -1006.82486882167 -0.012646187246 -1006.82824618473 -0.003377363063 -1006.82880036466 -0.000554179923 -1006.82882586602 -0.000025501367 -1006.82884351631 -0.000017650284 -1006.82934191548 -0.000498399178 -1006.82934283232 -0.000000916834 -1006.82934231325 0.000000519065 -1006.82934317387 -0.000000860615 -1006.82934323474 -0.000000060866 -1006.82934323755 -0.000000002819 -1006.82934323760 -0.000000000050 -1006.82934323765 -0.000000000050 -1006.82934324 19 1.001588914257e+03 -5.608856689765e+03 1.967193993403e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289156 IEndB= 289156 NGot= 939524096 MDV= 939340683 LenX= 939340683 LenY= 939251438 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= 939523224 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= 480000000 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= 1.86D-14 1.00D-09 XBig12= 5.57D+02 1.89D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 3.87D+02 5.07D+00. 171 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 7.73D-01 8.32D-02. 169 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 3.36D-04 2.18D-03. 74 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 3.07D-08 1.99D-05. 8 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 2.81D-12 1.79D-07. 2 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 6.99D-16 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 766 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.441 -7.878 203.276 0.291 0.036 157.174 504.643 -7.599 368.007 0.816 -0.064 273.717 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4474.900S 2017-07-25T14:48:47.000+02:00 -18.83980 -18.82424 -18.73965 -10.02948 -9.98450 -9.97657 -9.95989 -9.92502 -9.92211 -9.91191 -9.90828 -9.89892 -9.89431 -9.89090 -9.88879 -9.88831 -9.88709 -9.88648 -9.88601 -9.88515 -9.88451 -9.88399 -9.87820 -1.04677 -0.99089 -0.93243 -0.75046 -0.74846 -0.73246 -0.72221 -0.70926 -0.69765 -0.67990 -0.65849 -0.64729 -0.62408 -0.59443 -0.56944 -0.56102 -0.53941 -0.53761 -0.52279 -0.51556 -0.50926 -0.50669 -0.50451 -0.48095 -0.46127 -0.43439 -0.42596 -0.42460 -0.41779 -0.41021 -0.40667 -0.39203 -0.39066 -0.38474 -0.38083 -0.37860 -0.37510 -0.36774 -0.35915 -0.35755 -0.35195 -0.34713 -0.34042 -0.33579 -0.32953 -0.32707 -0.32422 -0.31767 -0.31258 -0.31246 -0.30595 -0.30199 -0.29458 -0.29080 -0.29041 -0.28464 -0.28344 -0.28099 -0.27758 -0.27580 -0.27284 -0.27048 -0.26224 -0.25176 -0.19691 -0.19365 -0.08445 -0.00217 0.01933 0.04315 0.06428 0.07267 0.07899 0.08359 0.08404 0.08742 0.09125 0.09941 0.10573 0.11040 0.11425 0.11670 0.11999 0.12490 0.12950 0.13545 0.13867 0.14251 0.14434 0.14637 0.14955 0.15096 0.15246 0.15588 0.16340 0.16596 0.16816 0.17363 0.17514 0.17917 0.18064 0.18338 0.18578 0.18973 0.19190 0.19232 0.19288 0.19541 0.19750 0.19918 0.20173 0.21073 0.21211 0.22367 0.22394 0.23287 0.23425 0.23768 0.24314 0.24359 0.24649 0.25375 0.25610 0.26439 0.26752 0.27162 0.27259 0.27445 0.27999 0.28320 0.28553 0.29281 0.29382 0.29630 0.30122 0.30590 0.30878 0.30911 0.31073 0.31459 0.32140 0.33095 0.33495 0.33816 0.34757 0.35449 0.35567 0.36239 0.36306 0.36983 0.38347 0.38684 0.38845 0.39283 0.40383 0.41417 0.41558 0.42263 0.43367 0.43396 0.43998 0.45457 0.46042 0.46192 0.46735 0.47087 0.48561 0.49073 0.50004 0.50033 0.50283 0.51074 0.51858 0.52974 0.53293 0.53839 0.54987 0.55613 0.56283 0.57212 0.59813 0.60482 0.61799 0.64438 0.67889 0.73121 0.74655 0.76001 0.76512 0.77694 0.79423 0.81688 0.82900 0.83505 0.84977 0.86820 0.87619 0.88575 0.89247 0.89697 0.91854 0.93221 0.94158 0.94348 0.95364 0.95840 0.96067 0.97316 0.97571 0.98807 0.99804 1.00075 1.00998 1.02324 1.02475 1.03200 1.04143 1.05538 1.06678 1.07268 1.08448 1.08810 1.10240 1.10662 1.10920 1.12257 1.13097 1.14406 1.14663 1.15002 1.16118 1.16739 1.17236 1.17832 1.17936 1.17982 1.19138 1.21392 1.21752 1.22003 1.26324 1.32633 1.33889 1.34751 1.35015 1.39126 1.44892 1.50972 1.57069 1.65840 1.69679 1.77889 22.31576 22.41402 22.47185 22.50279 22.52941 22.53729 22.56330 22.58521 22.59742 22.60651 22.62703 22.63449 22.64513 22.65896 22.66782 22.67749 22.68665 22.69133 22.69360 22.71807 41.48826 41.53436 41.54902 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 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 H H -0.214615 -0.245349 -0.237568 -0.386683 -0.385911 -0.386057 -0.385215 -0.385279 -0.381933 -0.382544 -0.373158 -0.375508 -0.353272 -0.400176 -0.356904 -0.318046 -0.696372 0.312059 -0.357691 0.219051 -0.316337 0.107966 -0.752288 0.194069 0.194149 0.194111 0.194049 0.195209 0.195325 0.193199 0.193160 0.194530 0.194637 0.192154 0.192126 0.198517 0.198687 0.189433 0.189422 0.194803 0.194840 0.187729 0.187728 0.222042 0.222070 0.194772 0.194770 0.219607 0.219568 0.209677 0.209673 0.215210 0.256788 0.282417 0.244493 0.244585 0.248282 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 O O O C C C C C C C C C C C C C C C C C C C C -0.214615 -0.245349 -0.237568 0.001535 0.002249 0.004476 0.001144 0.003888 0.002346 0.014660 0.005697 0.014135 0.022185 0.043937 0.032637 0.121129 -0.061812 0.312059 -0.100903 0.219051 -0.033919 0.107966 -0.014928 0.00000 2.60411540e+00 -4.33277684e-01 5.69725325e-03 3.59440734e+02 -7.87784064e+00 2.03276329e+02 2.90865846e-01 3.57093809e-02 1.57173957e+02 -1.8122 -0.0024 0.0011 0.0014 3.5127 6.6099 11.5266 12.6187 25.0365 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 11.0511 12.5913 25.0224 36.0524 45.0430 46.6326 64.2013 68.7685 71.9881 73.5758 89.0985 98.1976 103.5788 104.2074 114.4053 116.8434 126.2289 138.6622 146.1685 156.9275 159.5662 161.4154 164.9063 198.8126 225.9643 234.9559 265.8903 306.2456 334.3198 337.7321 376.3971 400.5211 432.4372 453.7427 492.7356 501.9601 525.4960 563.5388 610.7243 639.1255 645.0537 694.4819 722.4676 723.5130 726.3852 733.5307 747.3297 766.2207 772.3071 798.2762 834.6920 876.6495 879.1209 887.2127 887.3556 907.9562 921.6624 956.3203 966.0665 973.1348 979.6368 988.1811 1006.1230 1007.3187 1011.9025 1021.8036 1025.1447 1036.5245 1040.1454 1060.1584 1068.0342 1078.6216 1080.7079 1081.0112 1082.5955 1082.8608 1103.8424 1125.1887 1151.1462 1181.6090 1186.4847 1198.0129 1201.8686 1219.5031 1227.1350 1241.9867 1243.2437 1251.8203 1262.9552 1273.6518 1278.8001 1279.5963 1285.4062 1286.3438 1288.4677 1295.5758 1295.7502 1296.4105 1302.1275 1302.8808 1316.8448 1334.8553 1348.3555 1354.1578 1355.9601 1357.6431 1359.9074 1362.1793 1374.2738 1379.3619 1389.1095 1441.5279 1451.6996 1460.7862 1460.8719 1463.2668 1463.6428 1465.5739 1467.5910 1469.2519 1471.8859 1475.6324 1476.4498 1479.6128 1483.6422 1487.3181 1490.0378 1491.3166 1520.5102 1572.5887 1578.2752 2950.1297 2950.2908 2951.6295 2952.2623 2953.3180 2955.7032 2956.7167 2960.2836 2964.3451 2966.8712 2968.6017 2969.6790 2972.2233 2983.1471 2985.5288 2988.8892 2991.2879 2993.3221 2998.5742 2999.9971 3005.0026 3013.7422 3022.9235 3027.3721 3032.4906 3039.9399 3045.3048 3068.8421 3070.3578 3070.8345 3076.4083 3128.8803 3230.6768 3248.6534 5.3372 4.7093 4.9084 4.6095 4.3098 1.7883 1.5164 1.6542 4.2137 2.6212 1.5370 2.6303 5.0819 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