Gaussian 09 GINC-KIMIK2064 CBGUSER 000225719 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 308.2514999999998 0 1 AuxInfo=1/0/N:13,14,11,19,20,9,10,25,23,24,6,5,21,22,8,7,16,17,18,15,12,2,3,4,1/E:(1,2)(4,5)(6,7)(9,10)(13,14)(17,18)(23,24)/CRV:8.3,9.3,10.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2/rA:57NNN2N2CCCCCCCC3CCC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s1s6;s1;s1;s7;s2s3s4;s9;s10;;s3s15;s4s15;s15;s16;s17;s18;s18;s21;s22;s23s24;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s2;s13;s13;s13;s14;s14;s14;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4889.inp" -scrdir="/scratch/" chk=000225719.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225719 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R58 1 1 1 2 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 17 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 8 9 10 7 12 40 12 16 12 17 6 7 26 27 8 28 29 11 30 31 32 13 33 34 14 35 36 37 38 39 41 42 43 44 45 46 16 17 18 19 20 21 22 47 48 49 50 51 52 23 53 24 54 25 55 25 56 57 1.5003 1.5012 1.5021 1.492 1.3773 1.0188 1.3891 1.3597 1.3951 1.3565 1.5317 1.5427 1.1087 1.1067 1.5388 1.1088 1.1095 1.5336 1.1262 1.1128 1.1103 1.5298 1.1111 1.1138 1.5295 1.1146 1.111 1.0951 1.0996 1.0943 1.0941 1.0991 1.0956 1.0943 1.0991 1.0956 1.4146 1.4172 1.4715 1.4913 1.4913 1.4046 1.4046 1.101 1.1006 1.1017 1.1007 1.1017 1.1008 1.3969 1.088 1.3969 1.0879 1.3988 1.0888 1.3988 1.0887 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 7 7 12 12 12 6 6 6 7 7 26 5 5 5 8 8 28 2 2 2 5 5 11 1 1 1 6 6 31 1 1 1 13 13 33 1 1 1 14 14 35 7 7 7 37 37 38 2 2 3 9 9 9 41 41 42 10 10 10 44 44 45 16 16 17 3 3 15 4 4 15 15 15 21 16 16 16 47 47 48 17 17 17 50 50 51 18 18 23 18 18 24 21 21 25 22 22 25 23 23 24 1 1 1 2 2 2 3 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 10 10 12 40 40 16 17 7 26 27 26 27 27 8 28 29 28 29 29 5 11 30 11 30 30 6 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 37 38 39 38 39 39 3 4 4 41 42 43 42 43 43 44 45 46 45 46 46 17 18 18 15 19 19 15 20 20 21 22 22 47 48 49 48 49 49 50 51 52 51 52 52 23 53 53 24 54 54 25 55 55 25 56 56 24 57 57 111.2717 111.0332 111.2146 122.8652 118.1974 118.0351 117.0567 117.1767 111.9852 109.6866 110.432 108.6024 110.6498 105.2459 111.1613 110.5113 110.5401 110.1555 109.3078 104.9858 108.6835 109.8148 108.2622 111.1039 109.8193 109.1085 109.0243 108.5366 113.0213 109.225 110.4656 106.4711 110.035 112.8695 108.104 110.222 108.9139 106.5482 109.9598 108.1898 112.8733 108.8928 110.2391 106.541 111.2701 110.5365 112.6018 106.968 107.8199 107.3942 119.7598 115.9503 124.2751 111.1003 110.6441 112.0483 107.9919 108.0329 106.8309 111.0693 110.6737 112.0678 107.9484 108.0417 106.8464 117.9264 121.0819 120.9916 121.8586 116.5269 121.6142 121.6938 116.7573 121.5488 120.0819 120.1149 119.8032 110.9285 111.0526 112.3146 107.0454 107.573 107.6933 111.0251 112.2875 110.9568 107.6618 107.0584 107.6203 119.907 119.7394 120.3536 119.9066 119.7466 120.3468 120.2626 119.8285 119.9088 120.2624 119.8309 119.9067 119.8582 120.0694 120.0724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 12 12 12 40 40 40 7 7 40 40 16 16 12 12 17 17 12 12 7 7 7 26 26 26 27 27 27 6 6 6 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 2 2 2 5 5 5 30 30 30 1 1 1 33 33 33 34 34 34 1 1 1 35 35 35 36 36 36 17 17 18 18 16 16 18 18 16 16 17 17 3 3 3 15 15 15 4 4 4 15 15 15 15 15 22 22 15 15 21 21 18 18 53 53 18 18 54 54 21 21 55 55 22 22 56 56 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 12 12 12 12 12 12 16 16 12 12 17 17 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 6 31 32 6 31 32 13 33 34 13 33 34 14 35 36 14 35 36 5 11 30 5 11 30 3 4 3 4 2 4 15 19 2 3 15 20 8 28 29 8 28 29 8 28 29 2 11 30 2 11 30 2 11 30 1 31 32 1 31 32 1 31 32 37 38 39 37 38 39 37 38 39 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 3 19 3 19 4 20 4 20 21 22 21 22 47 48 49 47 48 49 50 51 52 50 51 52 23 53 23 53 24 54 24 54 25 55 25 55 25 56 25 56 24 57 24 57 23 57 23 57 -159.077 -40.1971 77.6685 76.4693 -164.6508 -46.7852 74.3319 -49.2496 -166.838 -161.3167 75.1018 -42.4866 -160.7134 -41.9009 75.7363 74.8005 -166.3869 -48.7497 152.8552 -85.4191 33.614 -38.242 83.4837 -157.4832 -6.1602 175.181 -175.08 6.2612 -177.1842 1.3564 -0.6179 179.5636 177.3493 -1.2417 0.3827 -179.7423 177.8958 55.259 -60.5261 -61.4523 175.9109 60.1258 54.0994 -68.5374 175.6775 -70.5095 168.5549 47.7522 168.2113 47.2757 -73.527 53.1648 -67.7709 171.4265 174.8277 56.3785 -60.407 -62.3305 179.2203 62.4348 52.5329 -65.9163 177.2983 178.2567 59.5548 -60.5603 -61.4755 179.8225 59.7075 59.7449 -58.957 -179.0721 170.6339 50.6883 -68.4172 -64.2547 175.7996 56.6942 52.3015 -67.6442 173.2503 170.5614 50.6711 -68.4867 52.1814 -67.7089 173.1333 -64.3634 175.7463 56.5885 -0.1457 179.6636 179.9622 -0.2285 0.2687 -179.6003 -179.8391 0.2919 -89.7336 90.2684 90.3776 -89.6204 -120.0451 121.0416 0.3775 60.136 -58.7774 -179.4414 -120.7945 -0.2091 120.2753 59.0807 179.6661 -59.8495 -179.9982 0.0046 -0.0002 -179.9974 179.9975 -0.0037 -0.0005 179.9983 0.0009 -179.9968 179.9981 0.0004 0.0004 179.9992 -179.9983 0.0004 -0.0009 -179.9989 179.9967 -0.0012 0.0003 179.9982 -179.9985 -0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 310 342 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= 17845 LenP2D= 53351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.49D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 62 out of a maximum of 310 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00090 0.00164 0.00214 0.00243 0.00257 0.00320 0.00362 0.00386 0.00438 0.00502 0.00531 0.00604 0.00907 0.01421 0.01620 0.01654 0.01801 0.01888 0.01963 0.02038 0.02046 0.02090 0.02097 0.02106 0.02113 0.02118 0.02122 0.02143 0.02248 0.02500 0.03464 0.03498 0.03892 0.04230 0.04545 0.04574 0.04695 0.04735 0.04901 0.05108 0.05323 0.05343 0.05386 0.05445 0.05505 0.05522 0.05582 0.05644 0.05670 0.06002 0.07023 0.07234 0.07299 0.07367 0.08103 0.08534 0.09222 0.09373 0.09604 0.11968 0.12266 0.12698 0.12801 0.13082 0.13793 0.15196 0.15315 0.15487 0.15783 0.15904 0.15926 0.15978 0.15981 0.15999 0.16000 0.16002 0.16003 0.16031 0.16037 0.16053 0.16060 0.16086 0.16238 0.16270 0.16507 0.17250 0.18080 0.18996 0.19557 0.20160 0.21531 0.21883 0.21992 0.22190 0.22655 0.23319 0.23362 0.23999 0.24651 0.24963 0.24971 0.25089 0.25235 0.25326 0.26832 0.27542 0.28296 0.28706 0.29182 0.29589 0.29737 0.30033 0.31282 0.31463 0.32057 0.32211 0.32349 0.32404 0.32418 0.32654 0.32690 0.32733 0.32948 0.33139 0.33180 0.33326 0.33487 0.33515 0.33553 0.33596 0.33631 0.33661 0.33761 0.33776 0.33855 0.34043 0.34153 0.34253 0.34275 0.34304 0.34395 0.34835 0.34959 0.35001 0.35067 0.35117 0.35518 0.36626 0.37402 0.38974 0.41476 0.41613 0.42160 0.44050 0.44536 0.45063 0.45843 0.45904 0.46157 0.46567 0.47298 0.50524 0.53063 0.54189 RFO step: Lambda=-8.18323643D-09. 1 2 0.00101230 0.00000045 0.00000015 0.00000002 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 R58 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 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 2.80973 2.81179 2.81297 2.79081 2.59790 1.93113 2.59405 2.58287 2.60590 2.57436 2.91929 2.92463 2.09428 2.10237 2.91702 2.09244 2.09150 2.92563 2.08985 2.09102 2.12025 2.91186 2.11806 2.08854 2.91207 2.08899 2.11800 2.09002 2.08545 2.09055 2.09067 2.08593 2.08855 2.09059 2.08580 2.08875 2.70211 2.71091 2.82504 2.86138 2.86118 2.68699 2.68668 2.08384 2.09143 2.08129 2.08489 2.08085 2.09072 2.66941 2.07192 2.66951 2.07187 2.67284 2.07116 2.67280 2.07117 2.07068 1.97011 1.96141 1.96591 2.17607 2.08937 2.01396 2.04031 2.04168 1.98651 1.91265 1.92161 1.88361 1.90428 1.84987 1.96320 1.90998 1.91935 1.92364 1.89081 1.85360 1.91080 1.93870 1.85415 1.95725 1.91187 1.88796 1.96950 1.88891 1.94510 1.89151 1.91118 1.85306 1.96993 1.94511 1.88036 1.91648 1.89152 1.85574 1.97274 1.88091 1.94166 1.89110 1.91659 1.85607 1.93082 1.91998 1.93775 1.88946 1.88931 1.89533 2.06655 2.02382 2.19279 1.92927 1.91945 1.95361 1.89945 1.87802 1.88240 1.92796 1.91917 1.95547 1.89882 1.87744 1.88333 2.03428 2.12653 2.12237 2.12959 2.01456 2.13902 2.12756 2.01929 2.13626 2.10903 2.11158 2.06257 1.95069 1.93497 1.90615 1.87089 1.92059 1.87908 1.94883 1.90503 1.93771 1.92023 1.86792 1.88283 2.11136 2.08022 2.09151 2.11148 2.08003 2.09159 2.09823 2.09000 2.09494 2.09814 2.09002 2.09502 2.08459 2.09932 2.09927 -2.64646 -0.55337 1.47794 1.39006 -2.80003 -0.76872 1.32100 -0.84514 -2.87458 -2.71786 1.39920 -0.63024 -2.70360 -0.61442 1.41385 1.33073 -2.86328 -0.83501 2.63086 -1.48132 0.56788 -0.60853 1.56248 -2.67150 -0.03816 3.11002 -3.08575 0.06244 -3.11440 0.01989 -0.00747 3.12812 3.11802 -0.01643 0.00047 3.12930 3.12699 0.98265 -1.04715 -1.04542 3.09342 1.06363 0.98271 -1.16162 3.09177 -1.14535 2.97769 0.88131 3.01090 0.85076 -1.24562 1.00838 -1.15176 3.03504 -3.12078 1.07081 -0.94338 -0.98413 -3.07573 1.19327 1.03705 -1.05454 -3.06873 3.07805 0.99135 -1.10709 -1.06068 3.13581 1.03737 1.04956 -1.03714 -3.13557 3.11357 1.01577 -1.07636 -0.98784 -3.08563 1.10541 1.03241 -1.06539 3.12566 3.11149 1.01549 -1.07884 1.02816 -1.06783 3.12102 -0.99229 -3.08829 1.10056 -0.00641 -3.14156 3.14008 0.00493 0.01006 -3.11790 -3.13641 0.01880 -1.99783 1.14478 1.14891 -1.99167 -2.53380 1.66324 -0.40448 0.60175 -1.48440 2.73107 -2.46492 -0.33803 1.73526 0.66384 2.79073 -1.41917 3.14150 0.01524 -0.00108 -3.12734 3.14035 0.01208 -0.00026 -3.12853 0.00183 -3.13538 3.12799 -0.00922 0.00084 -3.13687 3.12903 -0.00869 -0.00123 3.14091 3.13598 -0.00507 -0.00010 3.14095 3.13761 -0.00453 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00040 -0.00028 -0.00041 0.00051 0.00062 0.00052 0.00063 -0.00023 -0.00030 -0.00031 -0.00016 -0.00024 -0.00025 -0.00004 -0.00004 -0.00006 0.00008 0.00008 0.00006 0.00003 -0.00005 -0.00007 -0.00015 -0.00002 -0.00010 0.00008 0.00001 0.00001 -0.00001 0.00009 0.00007 -0.00003 -0.00004 0.00004 0.00003 0.00004 0.00000 0.00006 0.00002 -0.00003 0.00001 -0.00002 0.00001 2.80973 2.81175 2.81292 2.79076 2.59793 1.93115 2.59407 2.58287 2.60587 2.57438 2.91929 2.92466 2.09428 2.10237 2.91702 2.09244 2.09150 2.92566 2.08985 2.09102 2.12025 2.91187 2.11805 2.08854 2.91207 2.08900 2.11801 2.09001 2.08544 2.09054 2.09066 2.08593 2.08854 2.09059 2.08580 2.08874 2.70209 2.71086 2.82503 2.86141 2.86120 2.68695 2.68669 2.08383 2.09141 2.08130 2.08487 2.08084 2.09072 2.66942 2.07192 2.66951 2.07187 2.67283 2.07115 2.67281 2.07117 2.07067 1.97014 1.96140 1.96600 2.17609 2.08935 2.01391 2.04030 2.04168 1.98651 1.91264 1.92160 1.88362 1.90429 1.84985 1.96320 1.91000 1.91936 1.92362 1.89086 1.85355 1.91083 1.93871 1.85412 1.95724 1.91187 1.88796 1.96952 1.88892 1.94510 1.89154 1.91116 1.85301 1.96990 1.94514 1.88037 1.91647 1.89154 1.85572 1.97281 1.88088 1.94170 1.89106 1.91657 1.85604 1.93080 1.92000 1.93776 1.88946 1.88930 1.89533 2.06655 2.02382 2.19279 1.92929 1.91949 1.95358 1.89945 1.87803 1.88236 1.92793 1.91921 1.95550 1.89881 1.87742 1.88333 2.03430 2.12650 2.12237 2.12958 2.01459 2.13900 2.12755 2.01930 2.13626 2.10910 2.11149 2.06259 1.95065 1.93497 1.90613 1.87097 1.92054 1.87910 1.94885 1.90505 1.93761 1.92022 1.86799 1.88285 2.11134 2.08022 2.09152 2.11147 2.08002 2.09162 2.09823 2.09000 2.09494 2.09814 2.09003 2.09501 2.08460 2.09931 2.09927 -2.64633 -0.55319 1.47808 1.39004 -2.80000 -0.76874 1.32089 -0.84523 -2.87467 -2.71786 1.39920 -0.63023 -2.70366 -0.61451 1.41373 1.33055 -2.86348 -0.83524 2.63047 -1.48169 0.56749 -0.60948 1.56155 -2.67246 -0.03861 3.10959 -3.08566 0.06254 -3.11459 0.01970 -0.00754 3.12811 3.11823 -0.01622 0.00050 3.12945 3.12765 0.98332 -1.04643 -1.04475 3.09411 1.06437 0.98335 -1.16097 3.09247 -1.14556 2.97745 0.88108 3.01069 0.85052 -1.24585 1.00818 -1.15199 3.03482 -3.12053 1.07102 -0.94312 -0.98387 -3.07550 1.19354 1.03727 -1.05437 -3.06851 3.07796 0.99127 -1.10719 -1.06072 3.13577 1.03731 1.04951 -1.03718 -3.13564 3.11364 1.01581 -1.07628 -0.98776 -3.08559 1.10550 1.03246 -1.06537 3.12573 3.11155 1.01556 -1.07880 1.02825 -1.06773 3.12109 -0.99214 -3.08812 1.10069 -0.00611 -3.14133 3.14039 0.00517 0.00979 -3.11831 -3.13670 0.01839 -1.99732 1.14539 1.14943 -1.99105 -2.53402 1.66294 -0.40479 0.60159 -1.48464 2.73082 -2.46496 -0.33807 1.73520 0.66392 2.79081 -1.41911 3.14153 0.01519 -0.00115 -3.12749 3.14033 0.01198 -0.00018 -3.12852 0.00185 -3.13539 3.12809 -0.00915 0.00081 -3.13691 3.12907 -0.00865 -0.00119 3.14092 3.13603 -0.00505 -0.00013 3.14095 3.13759 -0.00452 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.004717 0.001012 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.764517e-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 R58 1 1 1 2 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 17 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 8 9 10 7 12 40 12 16 12 17 6 7 26 27 8 28 29 11 30 31 32 13 33 34 14 35 36 37 38 39 41 42 43 44 45 46 16 17 18 19 20 21 22 47 48 49 50 51 52 23 53 24 54 25 55 25 56 57 1.4868 1.4879 1.4886 1.4768 1.3747 1.0219 1.3727 1.3668 1.379 1.3623 1.5448 1.5476 1.1082 1.1125 1.5436 1.1073 1.1068 1.5482 1.1059 1.1065 1.122 1.5409 1.1208 1.1052 1.541 1.1054 1.1208 1.106 1.1036 1.1063 1.1063 1.1038 1.1052 1.1063 1.1038 1.1053 1.4299 1.4346 1.4949 1.5142 1.5141 1.4219 1.4217 1.1027 1.1067 1.1014 1.1033 1.1011 1.1064 1.4126 1.0964 1.4126 1.0964 1.4144 1.096 1.4144 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 7 7 12 12 12 6 6 6 7 7 26 5 5 5 8 8 28 2 2 2 5 5 11 1 1 1 6 6 31 1 1 1 13 13 33 1 1 1 14 14 35 7 7 7 37 37 38 2 2 3 9 9 9 41 41 42 10 10 10 44 44 45 16 16 17 3 3 15 4 4 15 15 15 21 16 16 16 47 47 48 17 17 17 50 50 51 18 18 23 18 18 24 21 21 25 22 22 25 23 23 24 1 1 1 2 2 2 3 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 10 10 12 40 40 16 17 7 26 27 26 27 27 8 28 29 28 29 29 5 11 30 11 30 30 6 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 37 38 39 38 39 39 3 4 4 41 42 43 42 43 43 44 45 46 45 46 46 17 18 18 15 19 19 15 20 20 21 22 22 47 48 49 48 49 49 50 51 52 51 52 52 23 53 53 24 54 54 25 55 55 25 56 56 24 57 57 112.8789 112.3807 112.6381 124.6799 119.7118 115.3916 116.9009 116.9795 113.8184 109.587 110.0999 107.9226 109.1069 105.9899 112.4832 109.4338 109.9705 110.2165 108.3357 106.2035 109.4807 111.0795 106.2348 112.1422 109.542 108.1723 112.8439 108.2268 111.4458 108.3758 109.5025 106.1723 112.8684 111.4465 107.7364 109.8064 108.3758 106.3262 113.0299 107.7684 111.2489 108.3518 109.8124 106.3449 110.628 110.0067 111.025 108.2578 108.2497 108.5945 118.4047 115.9564 125.6376 110.5392 109.9766 111.9337 108.8307 107.6025 107.8535 110.4641 109.9606 112.0402 108.7944 107.5691 107.9069 116.5554 121.841 121.603 122.0165 115.4257 122.5569 121.9003 115.6966 122.399 120.8386 120.9849 118.1765 111.7662 110.8656 109.2141 107.1942 110.0415 107.6634 111.66 109.1504 111.0227 110.0211 107.0241 107.8781 120.9718 119.1876 119.8348 120.9789 119.1772 119.8395 120.2198 119.7484 120.0313 120.2146 119.7494 120.0356 119.4385 120.282 120.2796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 12 12 12 40 40 40 7 7 40 40 16 16 12 12 17 17 12 12 7 7 7 26 26 26 27 27 27 6 6 6 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 2 2 2 5 5 5 30 30 30 1 1 1 33 33 33 34 34 34 1 1 1 35 35 35 36 36 36 17 17 18 18 16 16 18 18 16 16 17 17 3 3 3 15 15 15 4 4 4 15 15 15 15 15 22 22 15 15 21 21 18 18 53 53 18 18 54 54 21 21 55 55 22 22 56 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 12 12 12 12 12 12 16 16 12 12 17 17 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 6 31 32 6 31 32 13 33 34 13 33 34 14 35 36 14 35 36 5 11 30 5 11 30 3 4 3 4 2 4 15 19 2 3 15 20 8 28 29 8 28 29 8 28 29 2 11 30 2 11 30 2 11 30 1 31 32 1 31 32 1 31 32 37 38 39 37 38 39 37 38 39 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 3 19 3 19 4 20 4 20 21 22 21 22 47 48 49 47 48 49 50 51 52 50 51 52 23 53 23 53 24 54 24 54 25 55 25 55 25 56 25 56 24 57 24 57 23 57 23 -151.6313 -31.706 84.6795 79.6446 -160.4301 -44.0446 75.6875 -48.4228 -164.7011 -155.7217 80.168 -36.1103 -154.905 -35.2037 81.0076 76.2451 -164.0536 -47.8423 150.7373 -84.8732 32.5374 -34.866 89.5235 -153.0659 -2.1866 178.1912 -176.8002 3.5776 -178.4422 1.1399 -0.4277 179.2281 178.6496 -0.9416 0.0269 179.2954 179.1631 56.3015 -59.9971 -59.8984 177.24 60.9414 56.3054 -66.5562 177.1451 -65.6235 170.6092 50.4953 172.5121 48.7449 -71.369 57.7761 -65.9911 173.8949 -178.8077 61.3527 -54.0517 -56.3867 -176.2263 68.3693 59.4188 -60.4207 -175.8252 176.3591 56.8004 -63.4313 -60.7725 179.6687 59.437 60.1352 -59.4235 -179.6552 178.3944 58.1996 -61.6711 -56.599 -176.7938 63.3355 59.1526 -61.0423 179.0871 178.275 58.1833 -61.8132 58.9095 -61.1822 178.8213 -56.8542 -176.9459 63.0576 -0.3671 -179.9983 179.9135 0.2822 0.5766 -178.6427 -179.7033 1.0774 -114.4672 65.5909 65.8275 -114.1145 -145.1758 95.2966 -23.1748 34.478 -85.0496 156.4791 -141.2292 -19.3676 99.4231 38.0352 159.8969 -81.3124 179.9946 0.8734 -0.0618 -179.1831 179.9287 0.6919 -0.0147 -179.2516 0.1051 -179.644 179.2208 -0.5283 0.0484 -179.7295 179.2802 -0.4977 -0.0702 179.9611 179.6781 -0.2905 -0.0056 179.963 179.7716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2514999999998 AuxInfo=1/0/N:13,14,11,19,20,9,10,25,23,24,6,5,21,22,8,7,16,17,18,15,12,2,3,4,1/E:(1,2)(4,5)(6,7)(9,10)(13,14)(17,18)(23,24)/CRV:8.3,9.3,10.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2/rA:57NNN2N2CCCCCCCC3CCC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s1s6;s1;s1;s7;s2s3s4;s9;s10;;s3s15;s4s15;s15;s16;s17;s18;s18;s21;s22;s23s24;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s2;s13;s13;s13;s14;s14;s14;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3974416 0.0746251 0.0692251 -9.94294 -9.94245 -9.93233 -9.91120 -9.90885 -9.90823 -9.90764 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-0.21494 -0.06591 -0.09495 -0.04223 0.00066 -0.04044 -0.44777 -0.14836 0.35345 -0.07284 0.25357 -0.13465 0.07474 0.16593 -0.07296 -0.01822 0.14681 0.20715 -0.81496 -0.54211 0.20437 0.14923 -0.41847 0.39944 0.11353 0.11420 0.07385 0.10475 0.13034 0.25615 -0.03671 0.22480 0.17238 0.20762 0.42402 0.46184 1.18306 -0.16546 -0.26299 -0.76750 -0.47645 0.03456 0.10377 0.10227 -1.52346 0.18227 -0.41918 0.02410 -0.16389 -0.18979 -0.21108 0.31749 0.96921 2.72337 -1.33328 1.42549 1.27757 -1.09025 -0.28025 0.64059 0.27508 -0.00255 -0.07262 -0.03957 0.26337 -0.04434 -0.90080 -1.76057 -0.19175 -0.87756 -0.08088 0.06613 0.01342 -0.05907 0.00274 -0.00011 0.00038 -0.00159 -0.01272 -0.12186 0.06009 0.01060 0.00618 -0.00249 0.00147 -0.00531 0.00456 0.06741 0.00024 -0.02445 -0.02244 -0.00131 0.00025 0.00687 0.02121 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 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 -0.1797 -0.0085 -0.4863 0.5185 -131.3755 -146.9469 -153.5766 3.4049 6.7996 2.8063 12.5909 -2.9806 -9.6103 3.4049 6.7996 2.8063 146.9136 11.5472 9.7634 36.5405 3.2578 -7.7721 32.1111 0.2185 10.2042 14.0233 -16473.9042 -2628.2219 -1303.4552 -86.9254 112.5156 8.5670 -144.2954 5.7902 -160.8504 -3258.2505 -3230.0349 -643.6835 48.8498 43.5888 18.4659 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2514999999998 AuxInfo=1/0/N:13,14,11,19,20,9,10,25,23,24,6,5,21,22,8,7,16,17,18,15,12,2,3,4,1/E:(1,2)(4,5)(6,7)(9,10)(13,14)(17,18)(23,24)/CRV:8.3,9.3,10.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2/rA:57NNN2N2CCCCCCCC3CCC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s1s6;s1;s1;s7;s2s3s4;s9;s10;;s3s15;s4s15;s15;s16;s17;s18;s18;s21;s22;s23s24;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s2;s13;s13;s13;s14;s14;s14;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3806422 0.0739923 0.0683867 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= 289 289 289 289 289 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 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= 17801 LenP2D= 53039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 8.05D-04 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= 289 289 289 289 289 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1036.48430280203 -1036.65564719241 -0.171344390381 -1036.99454577257 -0.338898580168 -1036.99186418662 0.002681585956 -1037.01441293929 -0.022548752675 -1037.01765584271 -0.003242903417 -1037.01780858446 -0.000152741746 -1037.01782925941 -0.000020674956 -1037.01767349411 0.000155765298 -1037.01768079849 -0.000007304376 -1037.01767937241 0.000001426076 -1037.01768106996 -0.000001697548 -1037.01768111771 -0.000000047751 -1037.01768111859 -0.000000000874 -1037.01768111870 -0.000000000113 -1037.01768111874 -0.000000000036 -1037.01768112 16 1.032160468044e+03 -6.595401639315e+03 2.433248958361e+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. -7.06876676e-02 -3.35088508e-03 -1.91323365e-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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.008718241 0.001035300 -0.016647866 0.001827823 -0.006915510 0.017632376 -0.016925205 -0.002210104 -0.011984026 -0.014295554 -0.008065592 0.002795905 0.002755057 -0.000616547 0.005896833 -0.002606628 0.000257593 -0.000845851 0.001155506 0.002484038 -0.001412906 0.002231669 0.003797357 0.015742961 0.006855034 0.005873599 0.008216697 0.007293152 -0.005780510 0.007711606 0.008287631 -0.004563849 0.004981906 0.012770718 0.009009993 -0.001500790 -0.000900108 -0.000112546 0.003414862 0.002175678 0.002159253 0.002144242 -0.002540307 -0.000781791 0.000185984 -0.007826426 -0.001863979 -0.005014573 -0.008909831 -0.004895745 -0.001034830 -0.004902455 -0.001859905 -0.001207218 0.002955954 -0.004926123 0.012703166 0.004735019 0.007536528 -0.010555245 -0.002380961 0.002808978 0.001334408 0.000774345 -0.003264380 -0.001793164 0.001487937 0.009959501 0.005627153 0.009504768 -0.006049432 -0.002536959 0.008868167 0.003230222 0.002523264 0.000752439 0.000313524 0.001128427 0.001755565 0.000132937 -0.003639210 0.000181455 -0.003053213 -0.001663230 -0.002969876 -0.001555676 -0.001756832 -0.000629032 0.000065448 -0.013738626 0.003257853 0.003416219 -0.000706260 -0.000662308 0.002127177 -0.005395262 -0.000628197 -0.000759540 -0.004999046 0.001755362 -0.005450868 -0.001286780 -0.006184804 0.001031787 0.002188824 -0.003503168 -0.000643714 -0.003734297 -0.004879426 -0.003840570 0.004260124 0.003582435 0.000403349 0.000763938 -0.002940340 0.000834111 -0.007639349 0.002559428 0.002724504 -0.002056494 -0.007997031 0.000161374 0.000691329 0.002385164 0.002722007 0.001978474 -0.000923666 -0.005772545 -0.002116749 0.002553814 0.006559339 -0.003572460 0.002538609 -0.002797984 0.001548527 -0.005346014 0.003049317 0.000222137 0.002522988 0.002435595 0.001516680 0.003922774 -0.000106152 0.000185161 -0.002673861 0.000580842 -0.003897409 0.003923682 -0.000148728 0.000294554 -0.003182405 -0.002706269 0.002239785 0.002585093 0.002493895 0.001567172 -0.004643887 0.002561164 0.001019018 -0.001090911 -0.004683179 -0.002681532 0.000754534 0.004404164 0.002515844 0.004302763 -0.002630095 -0.001093561 0.005248225 0.001885433 0.001479169 0.017632376 0.005136646 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1037.02748711529 -1037.02746909906 0.000018016226 -1037.02749007271 -0.000020973645 -1037.02749488183 -0.000004809123 -1037.02749205885 0.000002822977 -1037.02749564320 -0.000003584350 -1037.02749573286 -0.000000089653 -1037.02749573413 -0.000000001270 -1037.02749573419 -0.000000000062 -1037.02749573426 -0.000000000071 -1037.02749573 10 1.031593847586e+03 -6.566307020709e+03 2.418963956531e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.008741 -13.984370 -13.983177 -13.976819 -9.986650 -9.947918 -9.947719 -9.931663 -9.917762 -9.911130 -9.910830 -9.910314 -9.907579 -9.907492 -9.906974 -9.905981 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0.154500 0.155633 0.162139 0.163843 0.165650 0.168672 0.172710 0.176988 0.178713 0.181649 0.182268 0.182577 0.186044 0.188038 0.190764 0.193058 0.194029 0.197192 0.206479 0.212440 0.214067 0.217925 0.218393 0.220166 0.222962 0.227899 0.235544 0.238375 0.243023 0.247772 0.255295 0.256703 0.261835 0.266917 0.268564 0.270896 0.275245 0.279766 0.281893 0.285424 0.293326 0.295649 0.303109 0.304754 0.312996 0.315625 0.317460 0.321612 0.334638 0.340808 0.343114 0.348909 0.351908 0.355349 0.357736 0.366473 0.366961 0.368626 0.376364 0.385128 0.388311 0.392747 0.393584 0.398748 0.402988 0.407922 0.414319 0.416737 0.423116 0.428989 0.437284 0.440316 0.449473 0.455552 0.456292 0.463013 0.465917 0.471052 0.476991 0.481064 0.491622 0.497650 0.503902 0.508687 0.526197 0.529312 0.536893 0.541218 0.549919 0.558301 0.562355 0.579930 0.589836 0.595769 0.609538 0.624087 0.641791 0.644018 0.650648 0.664821 0.671585 0.685375 0.709555 0.711056 0.733133 0.752143 0.756697 0.773290 0.799204 0.818199 0.820735 0.831252 0.845980 0.866483 0.873334 0.888246 0.901658 0.903440 0.913269 0.918371 0.924351 0.925909 0.940463 0.960533 0.963162 0.976698 0.979230 0.993388 1.002841 1.016612 1.033918 1.037079 1.041024 1.057027 1.066848 1.077354 1.082698 1.088783 1.091458 1.097016 1.108340 1.110561 1.116434 1.123658 1.127725 1.129439 1.144467 1.149846 1.163878 1.168930 1.182707 1.189060 1.198093 1.208244 1.230234 1.240028 1.255675 1.265058 1.295784 1.306447 1.316442 1.326993 1.345198 1.362967 1.386921 1.426734 1.462414 1.504014 1.509223 1.563270 1.587792 22.316606 22.451671 22.492893 22.497212 22.535230 22.554185 22.564864 22.588223 22.599084 22.600176 22.638124 22.641684 22.650165 22.652187 22.653519 22.666825 22.672401 22.675917 22.695605 22.752654 22.779956 31.510071 31.560082 31.570089 31.580522 22.044917 22.045330 22.045076 22.049581 15.956448 15.955743 15.955743 15.959874 15.954274 15.959150 15.959118 15.958435 15.956068 15.955474 15.956363 15.952962 15.954499 15.954786 15.957335 15.954899 15.955099 15.957228 15.956277 15.957163 15.957122 1.821406 1.819021 1.711555 2.036806 1.497059 1.538872 1.525480 1.488333 1.391057 1.593593 1.585686 1.547430 1.442046 1.505228 1.458416 1.660865 1.451736 1.408634 1.444065 1.488518 1.503862 1.485016 1.342553 1.426859 1.195775 1.293808 1.101439 1.135004 1.363883 1.190745 1.196975 1.071974 1.151494 1.219957 1.102912 1.089861 1.183301 1.188079 1.125006 1.022415 1.254023 1.181985 1.177345 1.169320 1.211099 1.104647 1.229102 1.088071 1.128723 1.213847 1.179431 1.493663 1.239376 1.300582 1.208714 1.199538 1.205586 1.202503 1.228943 1.321672 1.332630 1.484267 1.903984 1.270386 1.135526 1.856334 1.711684 1.688252 1.697975 1.498579 1.405812 1.722761 1.125207 1.786332 1.117415 1.064197 1.142909 1.504462 1.286991 1.257639 1.253438 1.206972 1.115775 1.405268 1.167381 1.314405 1.129689 1.134588 1.113874 1.462547 1.150834 1.261757 1.145573 1.272402 1.291559 0.991713 0.942823 0.941521 1.248692 1.118733 1.276538 1.191939 1.079491 1.097362 1.069736 1.152409 1.000562 1.103607 1.129851 1.167262 1.245638 1.907509 1.287475 1.787245 1.111191 1.043518 1.064616 1.222699 1.395548 1.471052 1.405189 1.484950 1.235301 1.565312 1.245130 1.410024 1.431159 1.411345 1.642302 1.421883 1.670754 1.452505 1.387496 1.669755 1.422461 1.388878 1.430410 1.543303 1.763991 1.682953 1.374094 1.503284 1.753027 1.798184 1.676798 1.862229 1.872719 1.735031 1.557248 1.835766 1.916890 2.000331 2.064444 2.276028 2.144379 1.789229 2.100725 2.048200 1.997175 1.702416 2.250886 1.964149 2.120184 1.893167 2.305748 2.085724 2.106701 1.871328 2.689965 2.142282 2.197847 2.467622 1.880374 2.065009 1.636902 1.962566 2.141824 2.097369 2.090979 2.022102 1.970551 1.718420 1.816525 2.802077 2.486715 2.933755 2.465225 1.969988 3.056051 2.058909 1.984521 2.108387 2.214326 2.077882 2.268767 2.158471 2.176360 2.519042 2.267583 2.249493 2.374614 2.368492 2.475116 2.537334 2.613629 2.566375 2.934250 2.678068 2.901534 2.902384 2.817069 2.973713 2.955066 2.921706 2.993571 2.975606 2.916925 2.872286 2.861535 2.933593 2.834383 2.838318 2.994792 2.882837 2.664541 2.780687 2.683254 2.699041 2.659492 2.666808 2.712112 2.686105 2.635962 2.642898 2.601721 2.637281 2.568627 2.605420 2.593552 2.638124 2.677677 2.545521 2.796805 2.999277 2.689951 2.691573 2.969838 2.670717 2.631746 2.762375 2.747891 2.854738 2.677798 2.647273 2.992721 2.764447 2.939924 2.759302 3.524966 3.707332 3.077540 3.675152 3.565278 3.996762 57.411719 57.400542 57.408632 57.409431 57.409990 57.406547 57.410927 57.416564 57.404545 57.410962 57.392750 57.384084 57.388143 57.383820 57.383420 57.387255 57.401902 57.395997 57.377968 57.387110 57.383986 80.071190 80.071762 80.069550 80.073242 1.031593847586D+03 PT44684S Sat Dec 9 15:48:10 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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 1.15956 0.83070 0.84010 0.79658 0.93460 0.88529 1.14538 0.10881 0.05446 0.35865 1.15912 0.83114 0.81985 0.73327 0.99096 1.11502 1.00952 0.16060 0.35404 0.18389 1.15970 0.83034 0.88115 0.74285 0.97948 0.97829 0.98467 0.09131 0.31140 0.12963 1.15973 0.83034 0.88287 0.73973 0.95363 0.90549 1.07605 0.04152 0.20214 0.29187 1.17428 0.81415 0.72175 0.64168 0.86853 0.89234 0.90479 0.10403 0.13529 0.19974 1.17428 0.81417 0.72492 0.60651 0.87243 0.87915 0.91359 0.06954 0.13143 0.19252 1.17438 0.81413 0.73160 0.56068 0.84473 0.83126 0.90001 0.01905 -0.00820 0.12854 1.17436 0.81415 0.73058 0.64116 0.89244 0.83414 0.89560 0.10468 0.09125 0.17221 1.17435 0.81423 0.73378 0.61267 0.78869 0.92288 0.91053 0.06467 0.14825 0.14291 1.17435 0.81423 0.73342 0.61658 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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 1.15942 0.83087 0.82905 0.77062 0.97842 0.89457 1.13010 0.14405 0.04901 0.31874 1.15911 0.83115 0.81965 0.72830 0.99535 1.09624 1.03042 0.16331 0.31829 0.22337 1.15969 0.83034 0.88082 0.74080 0.97219 1.00160 0.97466 0.07899 0.30877 0.13257 1.15971 0.83035 0.88228 0.73660 0.95994 0.92014 1.06203 0.05540 0.17785 0.29422 1.17430 0.81417 0.72135 0.64517 0.86493 0.88912 0.90319 0.09827 0.13694 0.18923 1.17429 0.81418 0.72541 0.60726 0.86951 0.87644 0.91392 0.06686 0.13196 0.19131 1.17437 0.81413 0.73234 0.55415 0.84641 0.82386 0.91423 0.01908 -0.00858 0.13383 1.17436 0.81418 0.73054 0.63925 0.89072 0.82503 0.90616 0.10949 0.08165 0.18309 1.17436 0.81425 0.73405 0.61320 0.79525 0.93299 0.89239 0.08229 0.16389 0.11938 1.17436 0.81424 0.73348 0.61784 0.93057 0.82916 0.86085 0.18020 0.03864 0.14360 1.17426 0.81426 0.72593 0.69379 0.92895 0.86495 0.91108 0.24420 0.14466 0.21165 1.17438 0.81426 0.78103 0.25801 0.85915 0.83196 0.85668 0.03852 0.19718 0.24827 1.17426 0.81434 0.72755 0.67566 0.91677 0.90645 0.87960 0.21382 0.20556 0.15962 1.17426 0.81434 0.72724 0.67620 0.91965 0.87732 0.90635 0.23487 0.15108 0.19667 1.17425 0.81392 0.73981 0.45778 0.88470 0.86515 0.88465 -0.06125 0.13489 0.01894 1.17449 0.81387 0.76952 0.39174 0.84654 0.80942 0.87278 0.04627 0.16031 0.02566 1.17449 0.81388 0.76950 0.39396 0.84500 0.80922 0.87371 0.02857 0.10442 0.09898 1.17436 0.81383 0.74868 0.49946 0.90057 0.91229 0.78189 -0.12818 -0.20540 0.20078 1.17419 0.81425 0.72516 0.71756 0.93878 0.91939 0.87909 0.21598 0.20937 0.17747 1.17418 0.81426 0.72494 0.72017 0.93071 0.90073 0.90619 0.20596 0.18783 0.21013 1.17440 0.81398 0.75233 0.55765 0.92423 0.91031 0.77323 0.14904 0.13168 0.21627 1.17440 0.81398 0.75232 0.55728 0.90703 0.92671 0.77420 0.03115 0.22209 0.23999 1.17442 0.81414 0.75527 0.52221 0.90671 0.92826 0.76852 -0.02467 0.14687 0.23621 1.17442 0.81415 0.75524 0.52211 0.92229 0.91495 0.76629 0.10310 0.03115 0.22438 1.17442 0.81417 0.75447 0.53821 0.92662 0.90478 0.77090 0.12325 0.00467 0.23404 0.51292 0.28748 0.51255 0.30007 0.51420 0.27927 0.51186 0.27134 0.51234 0.24917 0.51770 0.28512 0.51236 0.30848 0.51282 0.30379 0.51813 0.27930 0.51829 0.27427 0.51258 0.30376 0.51040 0.28073 0.50912 0.24598 0.51017 0.28832 0.49236 0.20151 0.50964 0.28574 0.50902 0.26225 0.51281 0.27949 0.50965 0.28532 0.50897 0.26140 0.51252 0.28140 0.50775 0.25305 0.50705 0.25820 0.50745 0.24592 0.50733 0.25514 0.50765 0.24480 0.50723 0.25786 0.51595 0.24299 0.51593 0.24447 0.51615 0.25730 0.51614 0.25738 0.51592 0.25522 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 N N N N C C C C C C C C C C C C C C C C C C C C C 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 -0.104842 -0.365189 -0.080421 -0.078526 -0.436668 -0.371138 -0.003816 -0.354452 -0.322061 -0.322949 -0.713747 -0.059438 -0.673639 -0.677969 0.087153 0.089396 0.088254 0.301723 -0.771244 -0.775088 -0.403121 -0.399161 -0.227951 -0.228091 -0.245537 0.199604 0.187378 0.206530 0.216801 0.238491 0.197182 0.179165 0.183389 0.202575 0.207436 0.183667 0.208863 0.244893 0.201512 0.306125 0.204612 0.228729 0.207700 0.205027 0.229629 0.206084 0.239197 0.234756 0.246629 0.237530 0.247547 0.234912 0.241064 0.239606 0.226555 0.226474 0.228860 0.00000 -1.32725889e-01 -2.12055136e-02 -1.48142569e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3374 -0.0539 -0.3765 0.5084 -131.4745 -145.7876 -155.2808 3.3110 6.9783 0.3723 12.7065 -1.6066 -11.0998 3.3110 6.9783 0.3723 135.2362 16.4103 0.9373 47.0674 1.3664 13.9496 22.2430 -2.8573 7.6470 6.9240 -16595.3487 -2782.5667 -1304.3940 -79.4309 90.6188 29.6331 -96.0619 -114.6345 -102.3994 -3254.8271 -3282.2302 -686.2392 18.9412 4.6538 0.0769 0 -1037.0274957 6.517E-9 6.169E-6 9.4469467,-1.1944861,-8.2524606,2.4616575,5.1881625,0.2767868 C01 [X(C21H32N4)] -0.1327259 -0.0212055 -0.1481426 @ -0.000009248 0.000016547 -0.000007613 -0.000010743 -0.000020126 0.000011625 0.000002315 -0.000004354 0.000006462 -0.000006973 -0.000008650 0.000003074 -0.000001841 0.000002210 0.000000132 -0.000005550 -0.000009277 0.000000101 0.000010609 0.000014209 -0.000009070 0.000006953 0.000000043 -0.000001178 0.000007667 -0.000005711 -0.000003940 -0.000008965 -0.000016455 0.000015853 0.000003189 -0.000009319 -0.000003370 0.000004648 0.000017996 -0.000010124 -0.000003125 0.000002995 0.000001185 0.000002174 -0.000001746 0.000001135 -0.000001189 -0.000005002 -0.000010062 -0.000006225 0.000012656 -0.000004158 0.000013583 -0.000007391 0.000013379 -0.000009799 0.000014841 0.000009208 0.000021462 -0.000012085 0.000009169 0.000012383 0.000015892 -0.000002700 -0.000003766 -0.000008804 0.000002598 0.000006158 -0.000005317 -0.000009682 0.000005591 -0.000002048 0.000001241 -0.000003076 -0.000000826 -0.000000380 -0.000000927 0.000002246 0.000002447 -0.000002827 0.000000296 -0.000004287 0.000001726 -0.000000035 0.000000435 -0.000003456 0.000004039 0.000002357 0.000004919 0.000003851 -0.000002368 0.000001916 -0.000000028 0.000004361 -0.000000800 0.000000896 -0.000004333 0.000000099 -0.000004680 0.000000995 -0.000001660 0.000003545 0.000002303 -0.000002968 0.000001992 -0.000001949 0.000003184 -0.000000424 -0.000000772 0.000002323 0.000001668 -0.000006533 0.000000601 0.000003211 -0.000001362 -0.000001523 -0.000001049 -0.000001057 0.000000609 0.000000208 0.000003922 0.000004262 0.000002218 -0.000004961 0.000001506 -0.000000201 0.000000789 -0.000000695 -0.000005087 -0.000000938 0.000001626 0.000003781 -0.000001183 -0.000000501 -0.000000863 -0.000001468 -0.000001985 0.000003781 -0.000001128 0.000002221 0.000000699 -0.000001079 -0.000007653 0.000003021 -0.000000632 -0.000007940 0.000003796 -0.000001149 -0.000001741 0.000002312 0.000001764 -0.000005003 -0.000004738 -0.000000505 0.000002128 -0.000001621 -0.000001129 -0.000007898 -0.000004363 0.000003945 0.000000009 0.000001217 -0.000004084 -0.000002133 0.000000009 0.000002831 -0.000000978 -0.000001267 0.000000135 -0.000001005 0.000001465 0.000001257 -0.000001671 -0.000000174 0.000000490 308.2514999999998 AuxInfo=1/0/N:13,14,11,19,20,9,10,25,23,24,6,5,21,22,8,7,16,17,18,15,12,2,3,4,1/E:(1,2)(4,5)(6,7)(9,10)(13,14)(17,18)(23,24)/CRV:8.3,9.3,10.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2/rA:57NNN2N2CCCCCCCC3CCC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s1s6;s1;s1;s7;s2s3s4;s9;s10;;s3s15;s4s15;s15;s16;s17;s18;s18;s21;s22;s23s24;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s2;s13;s13;s13;s14;s14;s14;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000225719 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C21H32N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 308.2514999999998 0 1 AuxInfo=1/0/N:13,14,11,19,20,9,10,25,23,24,6,5,21,22,8,7,16,17,18,15,12,2,3,4,1/E:(1,2)(4,5)(6,7)(9,10)(13,14)(17,18)(23,24)/CRV:8.3,9.3,10.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2/rA:57NNN2N2CCCCCCCC3CCC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s1s6;s1;s1;s7;s2s3s4;s9;s10;;s3s15;s4s15;s15;s16;s17;s18;s18;s21;s22;s23s24;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s2;s13;s13;s13;s14;s14;s14;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7673.inp" -scrdir="/scratch/" chk=000225719-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 000225719 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000227 0.000059 0.076035 0.022913 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.447861e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2078.7217238683 314 728 314 93 93 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 C21H32N4 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 0 308.2514999999998 AuxInfo=1/0/N:13,14,11,19,20,9,10,25,23,24,6,5,21,22,8,7,16,17,18,15,12,2,3,4,1/E:(1,2)(4,5)(6,7)(9,10)(13,14)(17,18)(23,24)/CRV:8.3,9.3,10.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2/rA:57NNN2N2CCCCCCCC3CCC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s1s6;s1;s1;s7;s2s3s4;s9;s10;;s3s15;s4s15;s15;s16;s17;s18;s18;s21;s22;s23s24;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s2;s13;s13;s13;s14;s14;s14;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3806422 0.0739923 0.0683867 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= 17801 LenP2D= 53039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 8.05D-04 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= 289 289 289 289 289 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1036.51575368168 -1036.68172019881 -0.165966517137 -1037.01323877262 -0.331518573810 -1037.01698076334 -0.003741990718 -1037.02623871028 -0.009257946937 -1037.02734936720 -0.001110656919 -1037.02740152382 -0.000052156622 -1037.02740743178 -0.000005907963 -1037.02741883240 -0.000011400618 -1037.02742553174 -0.000006699347 -1037.02742484497 0.000000686775 -1037.02742566346 -0.000000818488 -1037.02742569155 -0.000000028097 -1037.02742569205 -0.000000000493 -1037.02742569211 -0.000000000064 -1037.02742569208 0.000000000033 -1037.02742569 16 1.031594037267e+03 -6.566307152325e+03 2.418963965498e+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= 630000000 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= 2.06D-14 1.00D-09 XBig12= 5.58D+02 1.38D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 1.01D+02 2.01D+00. 171 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 2.75D-01 6.13D-02. 171 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 8.06D-05 8.76D-04. 86 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 1.84D-08 1.73D-05. 5 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 2.01D-12 1.03D-07. 2 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 1.09D-15 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 777 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.804 -40.720 248.676 -19.695 -9.663 200.400 556.237 -68.912 434.150 -52.783 -24.707 361.728 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9682.400S Sat Dec 9 16:28:44 2017 -14.00875 -13.98437 -13.98318 -13.97679 -9.98665 -9.94792 -9.94772 -9.93167 -9.91775 -9.91112 -9.91083 -9.91031 -9.90758 -9.90749 -9.90698 -9.90598 -9.90550 -9.90545 -9.89461 -9.88387 -9.88386 -9.88313 -9.87753 -9.87667 -9.87577 -0.90884 -0.83511 -0.82528 -0.80593 -0.77934 -0.73297 -0.71018 -0.67989 -0.67867 -0.67506 -0.66598 -0.66111 -0.64089 -0.62459 -0.59798 -0.57481 -0.55268 -0.55164 -0.54534 -0.53578 -0.52886 -0.51233 -0.49518 -0.47432 -0.46505 -0.46194 -0.42620 -0.41942 -0.41701 -0.41211 -0.40675 -0.39897 -0.38857 -0.38585 -0.38171 -0.37985 -0.37293 -0.36857 -0.36554 -0.36519 -0.36010 -0.34989 -0.34769 -0.33946 -0.33579 -0.33138 -0.32819 -0.32225 -0.32001 -0.31979 -0.31242 -0.30895 -0.30615 -0.30328 -0.30122 -0.29702 -0.29171 -0.28595 -0.27482 -0.27216 -0.25540 -0.25224 -0.24033 -0.22761 -0.22689 -0.18454 -0.17635 -0.15146 -0.05355 -0.04706 -0.03776 -0.01784 0.07207 0.08092 0.08658 0.08892 0.09206 0.09489 0.09741 0.10447 0.10766 0.10869 0.11108 0.11311 0.12419 0.12446 0.12737 0.12890 0.13065 0.13387 0.14042 0.14609 0.14841 0.15450 0.15563 0.16214 0.16384 0.16565 0.16868 0.17271 0.17700 0.17872 0.18164 0.18226 0.18258 0.18605 0.18804 0.19076 0.19305 0.19403 0.19720 0.20648 0.21244 0.21409 0.21794 0.21841 0.22017 0.22297 0.22791 0.23554 0.23838 0.24302 0.24778 0.25530 0.25670 0.26184 0.26691 0.26857 0.27090 0.27524 0.27978 0.28189 0.28542 0.29334 0.29567 0.30310 0.30474 0.31299 0.31563 0.31745 0.32161 0.33464 0.34081 0.34311 0.34892 0.35190 0.35534 0.35773 0.36648 0.36696 0.36863 0.37637 0.38514 0.38831 0.39272 0.39352 0.39874 0.40299 0.40794 0.41431 0.41673 0.42311 0.42895 0.43726 0.44030 0.44946 0.45556 0.45630 0.46301 0.46590 0.47105 0.47699 0.48105 0.49162 0.49770 0.50390 0.50868 0.52620 0.52930 0.53691 0.54122 0.54991 0.55830 0.56235 0.57993 0.58982 0.59575 0.60951 0.62407 0.64178 0.64401 0.65063 0.66482 0.67159 0.68537 0.70955 0.71103 0.73311 0.75213 0.75667 0.77329 0.79921 0.81819 0.82073 0.83124 0.84596 0.86648 0.87333 0.88825 0.90166 0.90345 0.91326 0.91837 0.92436 0.92591 0.94045 0.96053 0.96315 0.97670 0.97924 0.99339 1.00284 1.01661 1.03391 1.03708 1.04102 1.05703 1.06684 1.07735 1.08269 1.08877 1.09145 1.09701 1.10833 1.11056 1.11643 1.12366 1.12773 1.12943 1.14446 1.14985 1.16390 1.16891 1.18269 1.18906 1.19809 1.20823 1.23023 1.24003 1.25567 1.26506 1.29579 1.30644 1.31644 1.32698 1.34519 1.36297 1.38693 1.42674 1.46240 1.50400 1.50922 1.56330 1.58780 22.31660 22.45167 22.49289 22.49721 22.53523 22.55418 22.56487 22.58822 22.59908 22.60018 22.63812 22.64169 22.65017 22.65219 22.65352 22.66682 22.67240 22.67591 22.69560 22.75265 22.77996 31.51007 31.56011 31.57008 31.58052 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 N N N N C C C C C C C C C C C C C C C C C C C C C 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 -0.104825 -0.365015 -0.080345 -0.078569 -0.436618 -0.371091 -0.004224 -0.354495 -0.321951 -0.322784 -0.713602 -0.059511 -0.673757 -0.678093 0.087158 0.089386 0.088177 0.301846 -0.771206 -0.774992 -0.403108 -0.399217 -0.227960 -0.228131 -0.245520 0.199617 0.187385 0.206530 0.216769 0.238608 0.197197 0.179137 0.183350 0.202556 0.207396 0.183634 0.208838 0.244880 0.201505 0.306139 0.204619 0.228754 0.207718 0.205048 0.229653 0.206113 0.239164 0.234743 0.246626 0.237503 0.247537 0.234879 0.241075 0.239591 0.226561 0.226475 0.228847 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 N N N N C C C C C C C C C C C C C C C C C C C C C -0.104825 -0.058876 -0.080345 -0.078569 -0.049616 0.052208 0.234383 0.021840 0.063956 0.068246 -0.058379 -0.059511 -0.032665 -0.037279 0.087158 0.089386 0.088177 0.301846 -0.050673 -0.055074 -0.162034 -0.159626 -0.001398 -0.001655 -0.016673 0.00000 -1.34057831e-01 3.86109146e-02 1.43079497e-01 3.58804190e+02 -4.07198358e+01 2.48675790e+02 -1.96946238e+01 -9.66286284e+00 2.00399588e+02 -10.5439 -6.4796 -3.4746 -0.0008 0.0004 0.0009 2.4081 9.3791 15.2710 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 -8.5165 9.3087 15.1292 28.2322 33.3886 51.1182 56.3763 64.3703 77.8869 90.0161 95.2929 107.3617 109.9350 123.0501 129.1630 146.1004 176.2631 190.4629 204.7335 215.6130 219.9140 232.3655 243.9868 257.0941 265.8817 289.7392 299.8658 313.2601 346.2665 363.0081 403.3174 418.6281 422.3455 437.1238 450.6344 485.7648 504.6118 512.2808 540.8542 541.8680 550.8130 553.7090 573.4611 613.0874 664.4720 670.3672 706.5939 723.8131 740.1725 744.5385 768.4716 788.5985 793.4549 794.4218 834.7224 854.8358 865.5303 905.8492 917.2285 919.9653 939.1617 958.0923 976.4133 981.0418 982.5901 991.3299 993.9070 1000.1971 1024.0142 1032.1535 1036.8280 1038.2403 1042.3596 1054.4606 1073.2932 1078.0351 1078.2165 1081.1737 1084.3017 1092.9900 1107.6704 1137.7792 1146.4354 1171.2011 1179.8785 1186.6303 1202.9614 1212.1233 1237.1313 1255.3598 1257.1516 1277.6282 1278.6843 1287.1775 1290.7771 1306.9127 1308.3031 1319.4017 1345.5109 1357.8380 1359.2205 1362.3399 1366.5130 1372.4173 1376.1320 1378.8140 1385.2438 1386.4568 1390.8871 1392.9368 1414.7206 1430.8614 1448.1083 1455.7583 1458.9467 1460.5417 1463.3883 1463.7735 1464.5346 1468.2520 1470.5168 1473.3829 1477.7074 1478.4697 1484.7073 1485.3033 1487.6849 1489.9802 1500.3938 1529.0222 1557.1362 1580.6955 1609.7463 2832.0530 2840.5781 2855.0085 2946.0564 2976.6025 2981.3618 2982.0056 2988.2144 2988.4499 2989.7121 3009.6631 3019.9806 3026.0989 3029.8868 3032.6853 3055.3281 3072.6557 3073.2316 3073.6203 3073.9036 3074.4795 3090.9669 3091.2730 3091.7341 3117.1021 3117.7493 3119.8067 3123.3888 3136.6776 3145.8504 3162.7449 3551.2302 3.1995 4.6125 3.8311 3.2583 4.4798 3.2016 2.8135 3.7993 2.0736 2.5755 1.1611 1.2686 1.9274 2.5474 2.5672 3.4758 1.9011 2.4159 1.9054 1.8214 3.9540 1.1230 2.1092 2.3257 3.7018 1.9614 2.5614 2.6415 3.1604 2.7585 2.8364 2.9913 4.1823 3.4804 2.8193 3.0737 3.0881 2.6033 3.8761 3.6699 1.4108 4.3446 3.3947 6.2544 5.0204 4.8548 1.7196 2.7074 2.6135 1.3754 2.1711 6.1446 1.1351 1.1991 1.6082 1.2444 1.9324 2.8818 1.8828 1.4672 2.0116 2.9548 1.4006 2.1266 3.8179 4.8161 1.3127 1.5127 3.3074 1.9141 1.7358 1.7184 1.5596 2.5535 1.8888 1.6399 2.5056 2.1780 2.1631 2.0005 2.6769 1.7925 1.9842 1.0529 2.4396 1.1174 2.2526 2.1048 2.5157 1.6365 2.4611 1.3481 1.2479 1.2415 1.1556 1.6242 1.3897 1.8819 1.6374 1.4311 1.3359 1.3564 5.4359 3.3867 1.4071 1.2574 1.2332 1.2315 1.2405 1.4203 2.0888 2.1975 1.1759 1.1061 1.0599 1.0855 1.0601 1.1350 1.0996 1.0941 1.0592 1.0808 1.0473 1.0556 1.8621 1.2235 1.0876 1.0737 4.0021 3.4042 6.3329 5.9911 6.1703 1.0713 1.0723 1.0711 1.0645 1.0358 1.0358 1.0357 1.0401 1.0606 1.0392 1.0896 1.0858 1.0886 1.0870 1.0875 1.1021 1.0985 1.0938 1.0928 1.0992 1.0979 1.0998 1.1002 1.1002 1.1007 1.1003 1.0846 1.0876 1.0921 1.0966 1.1016 1.0763 0.0001 0.0002 0.0005 0.0015 0.0029 0.0049 0.0053 0.0093 0.0074 0.0123 0.0062 0.0086 0.0137 0.0227 0.0252 0.0437 0.0348 0.0516 0.0471 0.0499 0.1127 0.0357 0.0740 0.0906 0.1542 0.0970 0.1357 0.1527 0.2233 0.2142 0.2718 0.3089 0.4395 0.3918 0.3373 0.4273 0.4633 0.4025 0.6680 0.6349 0.2522 0.7848 0.6578 1.3851 1.3060 1.2854 0.5059 0.8357 0.8436 0.4492 0.7554 2.2514 0.4210 0.4459 0.6602 0.5357 0.8529 1.3932 0.9333 0.7316 1.0454 1.5981 0.7868 1.2059 2.1718 2.7886 0.7640 0.8916 2.0434 1.2014 1.0994 1.0914 0.9984 1.6728 1.2820 1.1229 1.7162 1.5000 1.4984 1.4081 1.9351 1.3672 1.5365 0.8509 2.0010 0.9270 1.9206 1.8220 2.2685 1.5195 2.2917 1.2965 1.2021 1.2120 1.1344 1.6345 1.4015 1.9302 1.7466 1.5546 1.4541 1.4832 5.9807 3.7584 1.5700 1.4084 1.3943 1.3947 1.4139 1.6237 2.4631 2.6508 1.4529 1.3811 1.3292 1.3643 1.3376 1.4328 1.3895 1.3897 1.3495 1.3824 1.3474 1.3595 2.4184 1.5903 1.4182 1.4044 5.3082 4.6891 9.0470 8.8196 9.4204 5.0624 5.0976 5.1439 5.4436 5.4072 5.4246 5.4262 5.4722 5.5805 5.4728 5.8149 5.8345 5.8731 5.8796 5.8927 6.0614 6.1107 6.0864 6.0824 6.1196 6.1143 6.1910 6.1945 6.1962 6.3012 6.3017 6.2199 6.2512 6.3304 6.3938 6.4926 7.9972 0.1382 0.0253 0.0475 0.3288 0.5378 0.5900 0.0473 0.8578 0.1481 0.2123 0.2995 0.1314 0.3463 0.9010 0.6224 0.3034 2.1749 1.5402 1.4286 0.4286 0.8513 0.2776 0.5193 0.6530 0.9912 1.1601 1.7861 1.3756 1.9318 2.2705 0.0485 4.9653 0.8193 2.2462 5.6036 4.6055 5.2228 14.4365 5.3355 19.3717 96.9933 4.7339 8.2213 0.1844 13.9461 12.1576 49.2579 15.0519 6.2729 3.0697 28.8502 16.0370 5.6304 5.9935 0.0842 0.0153 3.3063 1.3611 0.9650 1.3915 9.5900 6.8644 0.4222 10.2028 7.5360 6.3998 0.1031 1.2963 1.5370 5.8862 5.2780 2.9258 0.1336 7.2282 15.6328 6.3194 24.9487 22.3903 5.9637 13.1804 10.4941 16.1918 66.6142 0.0101 11.9690 0.0772 25.7742 16.7650 9.1408 3.4748 20.7929 1.8943 9.4741 16.3184 22.0569 19.8687 2.5875 9.5313 4.2279 23.3989 2.8199 8.9791 1.5170 34.7242 2.5764 18.5928 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