Gaussian 09 GINC-KIMIK2064 CBGUSER 000063415 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 338.2542999999998 0 1 AuxInfo=1/0/N:27,10,25,26,22,21,8,9,23,24,20,19,12,6,7,11,14,18,16,15,13,17,3,5,4,1,2/E:(3,4)(7,8)(9,10)(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:52O1O1NNNCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s6;s7;s8s9;s3;s11;s1s4s12;s4s5;s4;s15;s2s5s16;s5;s15;s16;s19;s20s21;s18;s18;s23;s24;s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13750.inp" -scrdir="/scratch/" chk=000063415.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000063415 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 16 16 14 14 14 12 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 13 17 6 7 11 13 14 15 14 17 18 8 28 29 9 30 31 10 32 33 10 34 35 36 37 12 38 39 13 40 41 42 43 16 19 17 20 23 24 21 44 22 45 22 46 47 25 48 26 49 27 50 27 51 52 1.2333 1.2291 1.4697 1.4698 1.4627 1.4059 1.4674 1.4313 1.4611 1.3994 1.4438 1.5294 1.0978 1.0925 1.5295 1.0968 1.0982 1.5246 1.0961 1.0976 1.5243 1.0975 1.0959 1.0955 1.097 1.5156 1.0985 1.0977 1.5124 1.0914 1.0955 1.0944 1.0971 1.4037 1.4063 1.4861 1.4066 1.3918 1.3917 1.3974 1.0867 1.3917 1.0871 1.3874 1.0862 1.0857 1.3948 1.0847 1.3949 1.0858 1.3947 1.0862 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 13 13 14 14 14 17 3 3 3 8 8 28 3 3 3 9 9 30 6 6 6 10 10 32 7 7 7 10 10 34 8 8 8 9 9 36 3 3 3 12 12 38 11 11 11 13 13 40 1 1 4 4 4 4 5 5 42 4 4 16 15 15 17 2 2 5 5 5 23 15 15 21 16 16 22 19 19 22 20 20 21 18 18 25 18 18 26 23 23 27 24 24 27 25 25 26 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 7 11 11 14 15 15 17 18 18 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 10 34 35 34 35 35 9 36 37 36 37 37 12 38 39 38 39 39 13 40 41 40 41 41 4 12 12 5 42 43 42 43 43 16 19 19 17 20 20 5 16 16 23 24 24 21 44 44 22 45 45 22 46 46 21 47 47 25 48 48 26 49 49 27 50 50 27 51 51 26 52 52 111.1898 110.4674 110.4736 122.0147 122.5251 115.3925 119.5094 118.367 121.578 111.1436 111.0911 112.4323 109.7715 104.3767 107.7656 111.1494 109.8502 110.8367 108.0424 109.5613 107.2831 111.3433 109.7989 109.6279 109.6207 109.4055 106.9416 111.3256 109.5565 109.7408 109.4529 109.7137 106.9495 110.4559 110.1012 109.4885 110.1056 109.4973 107.128 109.5997 111.4093 108.7503 110.642 109.38 106.9906 108.8298 112.0129 111.4739 106.4519 108.6321 109.2615 125.6063 118.2478 116.1337 115.8464 106.8541 107.4409 108.906 108.2441 109.4263 119.8799 122.0807 117.9995 121.7218 120.3764 117.8394 125.8267 117.8729 116.2924 119.7618 119.7824 120.4558 121.3503 121.3155 117.314 120.5778 121.4062 118.0156 120.0776 119.8691 120.0515 119.6123 120.1629 120.2245 119.7693 122.9217 117.2147 119.7644 122.686 117.5262 120.0068 120.0397 119.9489 120.002 120.0346 119.9625 120.0017 120.0047 119.9935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 14 14 15 15 13 13 13 15 15 15 13 13 14 14 17 17 17 18 18 18 14 14 18 18 14 14 17 17 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 3 3 3 38 38 38 39 39 39 11 11 40 40 41 41 4 4 19 19 4 4 16 16 15 15 20 20 15 15 17 17 5 5 24 24 5 5 23 23 15 15 44 44 16 16 45 45 19 19 46 46 18 18 48 48 18 18 49 49 23 23 50 50 24 24 51 51 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 14 14 14 14 14 14 17 17 17 17 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 8 28 29 8 28 29 9 30 31 9 30 31 12 38 39 12 38 39 1 12 1 12 5 42 43 5 42 43 16 19 16 19 4 42 43 4 42 43 2 16 2 16 23 24 23 24 10 32 33 10 32 33 10 32 33 10 34 35 10 34 35 10 34 35 9 36 37 9 36 37 9 36 37 8 36 37 8 36 37 8 36 37 13 40 41 13 40 41 13 40 41 1 4 1 4 1 4 17 20 17 20 21 44 21 44 2 5 2 5 22 45 22 45 25 48 25 48 26 49 26 49 22 46 22 46 21 47 21 47 20 47 20 47 27 50 27 50 27 51 27 51 26 52 26 52 25 52 25 52 58.9525 -63.5876 175.5468 -178.0154 59.4446 -61.4211 -58.9656 -178.4855 63.1314 178.0058 58.4859 -59.8971 61.3296 -61.4601 -179.1419 -175.2224 61.9879 -55.6939 -150.0022 28.7023 33.128 -148.1675 144.6585 23.1285 -94.2227 -38.2628 -159.7928 82.856 -164.1212 18.2223 18.8166 -158.84 35.9522 156.3795 -84.7347 -152.3831 -31.9559 86.93 166.2184 -12.7244 -5.1703 175.8869 158.5211 -21.5193 -29.9951 149.9645 -55.7969 -177.3871 65.4065 67.5024 -54.0878 -171.2941 -177.2293 61.1805 -56.0259 55.8138 -65.3896 177.4702 176.4063 55.2028 -61.9374 -67.0208 171.7758 54.6356 52.3161 174.1321 -68.3397 174.0099 -64.1741 53.3541 -69.0171 52.7989 170.3271 -52.3156 -174.1291 68.3349 68.9483 -52.8652 -170.4012 -173.9877 64.1988 -53.3372 179.4957 -63.0772 59.7018 -57.2607 60.1664 -177.0546 60.3545 177.7816 -59.4394 -31.1965 149.9992 -152.1014 29.0943 90.3468 -88.4575 4.295 -178.6396 -177.9538 -0.8883 178.5587 0.2357 0.86 -177.463 173.24 -7.7297 -3.897 175.1333 0.415 -179.3585 177.5923 -2.1813 179.9769 -3.655 0.0176 176.3857 -179.9714 -1.7753 -0.0121 178.184 -0.3436 -179.8505 178.0439 -1.463 0.1226 179.9332 179.9037 -0.2857 -0.1591 -179.9696 179.3469 -0.4636 -0.0154 179.2038 -176.5875 2.6317 0.0045 179.6431 -178.2835 1.3551 0.0079 179.906 -179.2121 0.6861 -0.0024 -179.9006 -179.6413 0.4606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 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 52 52 52 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= 22578 NPrTT= 115123 LenC2= 18189 LenP2D= 55146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 6.04D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00361 0.00636 0.00660 0.00824 0.00902 0.01024 0.01104 0.01162 0.01302 0.01507 0.01593 0.01679 0.01768 0.01817 0.01861 0.01888 0.02035 0.02076 0.02103 0.02151 0.02157 0.02159 0.02160 0.02166 0.02170 0.02185 0.02189 0.02190 0.02197 0.02232 0.02314 0.03167 0.03375 0.04025 0.04086 0.04358 0.04377 0.04541 0.04719 0.04983 0.05082 0.05431 0.05634 0.05662 0.05740 0.05936 0.06133 0.06759 0.07130 0.07936 0.08012 0.08045 0.08583 0.09026 0.09102 0.09219 0.09242 0.09290 0.09807 0.10891 0.11989 0.12375 0.12808 0.12921 0.15111 0.15267 0.15970 0.15985 0.15995 0.15999 0.15999 0.16000 0.16006 0.16009 0.16099 0.18428 0.19861 0.21209 0.21817 0.21950 0.22014 0.22187 0.22480 0.22650 0.23404 0.24037 0.24557 0.24875 0.24901 0.25040 0.25908 0.26595 0.28088 0.28153 0.29111 0.29177 0.29573 0.30793 0.31797 0.33054 0.33818 0.33885 0.33909 0.33947 0.33955 0.33993 0.34029 0.34031 0.34059 0.34082 0.34126 0.34146 0.34164 0.34284 0.34435 0.34543 0.34629 0.34868 0.35143 0.35199 0.35242 0.35254 0.35261 0.35268 0.35300 0.35312 0.35395 0.35505 0.36162 0.37643 0.39118 0.39862 0.40612 0.41414 0.42261 0.42650 0.44032 0.44779 0.45156 0.45527 0.46343 0.46485 0.46498 0.46827 0.47214 0.48498 0.52595 0.86554 0.90399 RFO step: Lambda=-4.56147682D-07. 1 2 3 0.00251936 0.00000347 0.00000000 0.00000175 0.00000032 0.00000032 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 2.39002 2.39491 2.80888 2.81248 2.80348 2.67457 2.78386 2.71539 2.80245 2.66931 2.72024 2.91572 2.12365 2.08987 2.91310 2.08988 2.12207 2.92009 2.09241 2.09226 2.92002 2.09226 2.09197 2.09092 2.09739 2.91609 2.11087 2.08628 2.89759 2.09451 2.09297 2.06933 2.09628 2.69896 2.67652 2.83472 2.67604 2.68360 2.68365 2.66574 2.05965 2.65905 2.06858 2.67686 2.07035 2.06875 2.66381 2.06242 2.66808 2.07102 2.67366 2.07026 2.66883 2.07035 2.06946 1.93790 1.96958 1.95091 2.15559 2.16357 1.96326 2.03346 2.09001 2.15252 1.94250 1.93263 1.90255 1.90465 1.91169 1.86827 1.93978 1.88759 1.93925 1.92167 1.90194 1.87246 1.93228 1.90859 1.89778 1.93236 1.91134 1.88044 1.93264 1.89767 1.90824 1.91229 1.93203 1.87989 1.91933 1.92876 1.90834 1.93030 1.90898 1.86729 1.94548 1.96410 1.89330 1.91342 1.88987 1.85389 1.94347 1.92248 1.88418 1.91422 1.93419 1.86349 2.11460 2.12369 2.04488 1.93728 1.92152 1.89001 1.89347 1.91744 1.90396 2.03253 2.15677 2.09365 2.12975 2.08759 2.06064 2.14893 2.13241 2.00133 2.10523 2.09445 2.08331 2.08441 2.09116 2.10757 2.10326 2.05415 2.12536 2.11190 2.07772 2.09357 2.08508 2.09864 2.09938 2.09140 2.09020 2.10150 2.09932 2.10602 2.07728 2.10981 2.07925 2.09411 2.10101 2.08423 2.09786 2.08135 2.10115 2.10067 1.02671 -1.09516 3.13714 -3.05041 1.11090 -0.93998 -1.02885 -3.14017 1.09227 3.03800 0.92667 -1.12407 1.32386 -0.83412 -2.88010 -2.76023 1.36498 -0.68100 -3.13615 0.01022 -0.03979 3.10658 2.08788 -0.00894 -2.08916 -1.01311 -3.10993 1.09303 -2.59983 0.56483 0.50095 -2.61758 0.87786 2.99127 -1.21199 -2.38806 -0.27465 1.80528 2.94922 -0.22633 -0.06316 3.04448 2.61057 -0.51004 -0.66423 2.49834 -0.98658 -3.12027 1.11393 1.15150 -0.98219 -3.03116 -3.09164 1.05785 -0.99113 0.99176 -1.11008 3.12503 3.08294 0.98110 -1.06697 -1.15101 3.03033 0.98227 0.94065 3.07663 -1.15563 3.06039 -1.08681 0.96411 -1.15176 0.98423 3.03514 -0.94445 -3.07953 1.15145 1.14866 -0.98641 -3.03863 -3.06376 1.08435 -0.96787 3.02584 -1.12966 0.89895 -1.07089 1.05680 3.08540 0.94457 3.07226 -1.18232 0.01629 -3.13011 -2.11618 1.02061 2.11391 -1.03248 0.16238 -3.09094 -3.00140 0.02848 3.08730 -0.06346 -0.03046 3.10197 2.79922 -0.30877 -0.23230 2.94289 -0.00518 -3.11655 3.02909 -0.08228 -3.11020 0.04588 0.01055 -3.11656 3.10092 -0.07729 -0.01996 3.08502 0.00943 -3.12977 -3.12292 0.02107 -0.01577 3.13959 3.09434 -0.03348 0.01376 3.14158 -3.13026 -0.00244 0.00477 3.14059 3.13179 -0.01558 0.01410 3.14089 -3.09147 0.03532 -0.01073 3.13790 3.13669 0.00213 0.00126 3.13582 -3.12541 0.00915 0.00005 0.00004 -0.00001 0.00006 -0.00006 -0.00002 0.00005 -0.00011 0.00009 0.00001 -0.00002 -0.00002 -0.00005 0.00000 -0.00002 -0.00002 -0.00006 0.00003 -0.00003 -0.00001 0.00004 -0.00001 -0.00003 -0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00014 -0.00004 0.00004 -0.00003 -0.00002 0.00003 0.00001 -0.00008 0.00004 -0.00001 -0.00006 -0.00006 0.00003 -0.00006 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00007 0.00005 0.00009 -0.00008 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 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-0.00020 0.00036 -0.00013 0.00039 -0.00044 0.00003 0.00008 0.00000 -0.00007 -0.00021 0.00002 0.00016 -0.00010 -0.00005 0.00014 0.00006 -0.00010 0.00004 -0.00002 -0.00016 0.00018 -0.00005 -0.00022 0.00026 0.00011 -0.00011 0.00001 -0.00001 0.00015 -0.00015 -0.00002 -0.00018 0.00020 0.00003 -0.00029 0.00025 -0.00005 0.00003 0.00002 -0.00008 0.00004 0.00005 0.00008 -0.00004 -0.00004 0.00029 0.00030 0.00029 -0.00081 -0.00080 -0.00081 -0.00011 -0.00011 -0.00012 0.00119 0.00120 0.00118 0.00077 0.00122 0.00064 -0.00042 0.00003 -0.00055 -0.00026 -0.00172 -0.00111 -0.00258 -0.00126 -0.00186 -0.00201 -0.00049 -0.00108 -0.00124 0.00101 0.00059 0.00025 -0.00017 0.00009 0.00066 0.00067 -0.00052 0.00005 0.00006 0.00074 0.00045 0.00138 0.00109 -0.00107 -0.00097 -0.00174 -0.00165 -0.00065 -0.00091 -0.00096 -0.00091 -0.00118 -0.00123 -0.00093 -0.00119 -0.00124 0.00032 0.00067 0.00072 0.00027 0.00062 0.00066 0.00060 0.00095 0.00100 0.00042 0.00049 0.00057 0.00071 0.00077 0.00085 0.00055 0.00061 0.00069 -0.00031 -0.00053 -0.00052 -0.00061 -0.00082 -0.00081 -0.00065 -0.00087 -0.00085 0.00387 0.00440 0.00421 0.00350 0.00404 0.00384 0.00376 0.00430 0.00410 -0.00134 0.00013 -0.00159 -0.00011 -0.00138 0.00009 0.00037 0.00001 0.00078 0.00042 -0.00019 -0.00038 -0.00062 -0.00081 -0.00100 -0.00072 -0.00064 -0.00035 0.00014 0.00033 -0.00023 -0.00004 0.00027 0.00055 0.00017 0.00045 -0.00017 -0.00031 -0.00007 -0.00021 0.00028 0.00020 0.00048 0.00039 -0.00048 -0.00053 -0.00069 -0.00074 0.00027 0.00032 0.00036 0.00041 -0.00010 -0.00012 -0.00038 -0.00040 -0.00011 -0.00026 0.00004 -0.00011 -0.00008 -0.00026 -0.00006 -0.00023 0.00018 0.00036 0.00034 0.00051 2.39008 2.39500 2.80889 2.81272 2.80336 2.67448 2.78395 2.71511 2.80277 2.66935 2.72010 2.91558 2.12352 2.08982 2.91305 2.08981 2.12190 2.92013 2.09231 2.09221 2.92013 2.09221 2.09188 2.09083 2.09738 2.91614 2.11085 2.08627 2.89710 2.09432 2.09309 2.06929 2.09616 2.69908 2.67653 2.83445 2.67619 2.68359 2.68352 2.66560 2.05974 2.65890 2.06860 2.67685 2.07035 2.06870 2.66375 2.06245 2.66808 2.07100 2.67368 2.07023 2.66878 2.07033 2.06943 1.93752 1.96896 1.95069 2.15598 2.16330 1.96312 2.03326 2.08999 2.15266 1.94254 1.93232 1.90285 1.90479 1.91151 1.86827 1.93979 1.88753 1.93894 1.92169 1.90209 1.87265 1.93219 1.90878 1.89785 1.93251 1.91110 1.88036 1.93263 1.89755 1.90838 1.91208 1.93228 1.87984 1.91900 1.92908 1.90830 1.93036 1.90904 1.86721 1.94528 1.96404 1.89355 1.91322 1.88973 1.85426 1.94374 1.92234 1.88424 1.91457 1.93375 1.86336 2.11453 2.12366 2.04500 1.93708 1.92188 1.88988 1.89386 1.91700 1.90398 2.03261 2.15677 2.09358 2.12954 2.08760 2.06080 2.14883 2.13236 2.00147 2.10529 2.09435 2.08335 2.08439 2.09100 2.10775 2.10322 2.05393 2.12562 2.11201 2.07760 2.09357 2.08507 2.09880 2.09923 2.09138 2.09001 2.10169 2.09935 2.10573 2.07752 2.10976 2.07928 2.09413 2.10092 2.08426 2.09790 2.08143 2.10111 2.10063 1.02701 -1.09486 3.13743 -3.05122 1.11010 -0.94079 -1.02895 -3.14028 1.09215 3.03919 0.92787 -1.12289 1.32463 -0.83289 -2.87946 -2.76066 1.36501 -0.68155 -3.13641 0.00849 -0.04090 3.10400 2.08662 -0.01079 -2.09118 -1.01360 -3.11101 1.09179 -2.59882 0.56542 0.50120 -2.61775 0.87795 2.99193 -1.21132 -2.38858 -0.27460 1.80534 2.94995 -0.22589 -0.06178 3.04557 2.60951 -0.51101 -0.66597 2.49669 -0.98723 -3.12118 1.11297 1.15059 -0.98336 -3.03240 -3.09257 1.05666 -0.99237 0.99208 -1.10941 3.12575 3.08320 0.98171 -1.06631 -1.15041 3.03128 0.98326 0.94107 3.07712 -1.15507 3.06110 -1.08604 0.96496 -1.15121 0.98484 3.03584 -0.94476 -3.08005 1.15093 1.14805 -0.98724 -3.03944 -3.06441 1.08348 -0.96872 3.02971 -1.12525 0.90316 -1.06739 1.06083 3.08924 0.94834 3.07656 -1.17822 0.01495 -3.12997 -2.11777 1.02050 2.11253 -1.03239 0.16275 -3.09093 -3.00062 0.02889 3.08711 -0.06384 -0.03109 3.10115 2.79822 -0.30949 -0.23294 2.94254 -0.00504 -3.11622 3.02886 -0.08232 -3.10993 0.04642 0.01072 -3.11611 3.10075 -0.07760 -0.02003 3.08480 0.00971 -3.12957 -3.12244 0.02146 -0.01625 3.13906 3.09366 -0.03422 0.01403 -3.14129 -3.12990 -0.00203 0.00467 3.14047 3.13141 -0.01598 0.01400 3.14063 -3.09142 0.03521 -0.01081 3.13764 3.13663 0.00190 0.00144 3.13618 -3.12507 0.00966 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000025 0.009550 0.002520 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.012240e-06 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 13 17 6 7 11 13 14 15 14 17 18 8 28 29 9 30 31 10 32 33 10 34 35 36 37 12 38 39 13 40 41 42 43 16 19 17 20 23 24 21 44 22 45 22 46 47 25 48 26 49 27 50 27 51 52 1.2647 1.2673 1.4864 1.4883 1.4835 1.4153 1.4732 1.4369 1.483 1.4125 1.4395 1.5429 1.1238 1.1059 1.5415 1.1059 1.123 1.5452 1.1073 1.1072 1.5452 1.1072 1.107 1.1065 1.1099 1.5431 1.117 1.104 1.5333 1.1084 1.1075 1.095 1.1093 1.4282 1.4164 1.5001 1.4161 1.4201 1.4201 1.4106 1.0899 1.4071 1.0946 1.4165 1.0956 1.0947 1.4096 1.0914 1.4119 1.0959 1.4148 1.0955 1.4123 1.0956 1.0951 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 7 13 13 14 14 14 17 3 3 3 8 8 28 3 3 3 9 9 30 6 6 6 10 10 32 7 7 7 10 10 34 8 8 8 9 9 36 3 3 3 12 12 38 11 11 11 13 13 40 1 1 4 4 4 4 5 5 42 4 4 16 15 15 17 2 2 5 5 5 23 15 15 21 16 16 22 19 19 22 20 20 21 18 18 25 18 18 26 23 23 27 24 24 27 25 25 26 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 7 11 11 14 15 15 17 18 18 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 10 34 35 34 35 35 9 36 37 36 37 37 12 38 39 38 39 39 13 40 41 40 41 41 4 12 12 5 42 43 42 43 43 16 19 19 17 20 20 5 16 16 23 24 24 21 44 44 22 45 45 22 46 46 21 47 47 25 48 48 26 49 49 27 50 50 27 51 51 26 52 52 111.0337 112.8485 111.7792 123.5062 123.9636 112.4864 116.5088 119.7486 123.3304 111.2973 110.7316 109.008 109.1285 109.5317 107.0437 111.1412 108.1512 111.1106 110.1034 108.9732 107.2839 110.7116 109.3542 108.7345 110.7158 109.512 107.7411 110.7323 108.7286 109.3339 109.5662 110.6969 107.71 109.9692 110.5101 109.3396 110.5979 109.3763 106.9877 111.4679 112.5344 108.478 109.6307 108.2815 106.2198 111.3526 110.15 107.9553 109.6767 110.8211 106.7699 121.1577 121.6785 117.1633 110.9982 110.095 108.2896 108.4877 109.8615 109.0888 116.4554 123.574 119.9575 122.0254 119.6098 118.066 123.1246 122.1781 114.6676 120.621 120.0031 119.365 119.4282 119.8147 120.755 120.5082 117.6942 121.7741 121.003 119.0443 119.9526 119.4662 120.2434 120.2857 119.8284 119.7594 120.4069 120.2823 120.6659 119.0192 120.883 119.1322 119.9839 120.3787 119.4174 120.1984 119.2525 120.3868 120.3595 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 14 14 15 15 13 13 13 15 15 15 13 13 14 14 17 17 17 18 18 18 14 14 18 18 14 14 17 17 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 3 3 3 38 38 38 39 39 39 11 11 40 40 41 41 4 4 19 19 4 4 16 16 15 15 20 20 15 15 17 17 5 5 24 24 5 5 23 23 15 15 44 44 16 16 45 45 19 19 46 46 18 18 48 48 18 18 49 49 23 23 50 50 24 24 51 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 14 14 14 14 14 14 17 17 17 17 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 8 28 29 8 28 29 9 30 31 9 30 31 12 38 39 12 38 39 1 12 1 12 5 42 43 5 42 43 16 19 16 19 4 42 43 4 42 43 2 16 2 16 23 24 23 24 10 32 33 10 32 33 10 32 33 10 34 35 10 34 35 10 34 35 9 36 37 9 36 37 9 36 37 8 36 37 8 36 37 8 36 37 13 40 41 13 40 41 13 40 41 1 4 1 4 1 4 17 20 17 20 21 44 21 44 2 5 2 5 22 45 22 45 25 48 25 48 26 49 26 49 22 46 22 46 21 47 21 47 20 47 20 47 27 50 27 50 27 51 27 51 26 52 26 52 25 52 25 58.8264 -62.7481 179.745 -174.7755 63.65 -53.8569 -58.9485 -179.9186 62.5825 174.0645 53.0944 -64.4045 75.8516 -47.7914 -165.0174 -158.1497 78.2074 -39.0187 -179.6883 0.5853 -2.2797 177.9939 119.6268 -0.512 -119.7002 -58.0472 -178.186 62.6258 -148.9593 32.3622 28.7022 -149.9763 50.2976 171.3873 -69.4417 -136.8259 -15.7362 103.4349 168.9776 -12.9679 -3.6186 174.4359 149.5747 -29.2233 -38.0577 143.1443 -56.5271 -178.7785 63.8237 65.9763 -56.2751 -173.6729 -177.1381 60.6105 -56.7873 56.8236 -63.603 179.0513 176.6393 56.2126 -61.1331 -65.948 173.6254 56.2796 53.8952 176.2781 -66.2129 175.3474 -62.2698 55.2392 -65.9909 56.392 173.901 -54.1129 -176.4438 65.973 65.8135 -56.5173 -174.1006 -175.5406 62.1285 -55.4547 173.368 -64.7245 51.5059 -61.3575 60.55 176.7804 54.1201 176.0276 -67.742 0.9333 -179.3419 -121.2482 58.4767 121.1181 -59.157 9.3035 -177.0977 -171.9674 1.6315 176.889 -3.6358 -1.7454 177.7297 160.3837 -17.6913 -13.3098 168.6152 -0.2969 -178.5652 173.5539 -4.7144 -178.2011 2.6286 0.6046 -178.5658 177.6697 -4.4284 -1.1434 176.7584 0.54 -179.3225 -178.93 1.2074 -0.9036 179.8852 177.2927 -1.9185 0.7882 -180.001 -179.3505 -0.1397 0.2733 179.9426 179.4382 -0.8925 0.8081 179.9598 -177.128 2.0236 -0.6147 179.7885 179.7189 0.122 0.0722 179.6691 -179.0728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 338.2542999999998 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-0.34806 -0.09781 0.43731 0.73994 0.63988 -0.94989 1.87898 -0.15938 -0.04981 -0.13753 -0.12605 -0.05271 0.02911 -0.01151 0.00399 0.00395 0.02308 -0.15824 -0.02921 -0.00299 -0.00491 -0.00026 -0.01709 0.00623 0.00427 0.00514 -0.00239 0.00474 -0.00216 -0.00277 0.00047 -0.04021 -0.00607 -0.02990 -0.03993 -0.00290 -0.00287 -0.00742 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 3.2218 -1.6487 -2.1192 4.1939 -161.0409 -144.5655 -167.1041 1.9233 -9.2241 -5.3766 -3.4707 13.0046 -9.5339 1.9233 -9.2241 -5.3766 14.9723 27.2876 1.7489 -76.1111 -3.5815 28.4253 -18.5578 -6.8495 -21.4782 17.3025 -12399.2181 -4740.4937 -721.8886 174.7404 -139.2210 56.4868 -74.7051 32.0345 -14.2396 -2797.4103 -2251.7322 -1120.5659 -86.3029 1.2136 -13.2107 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.2542999999998 AuxInfo=1/0/N:27,10,25,26,22,21,8,9,23,24,20,19,12,6,7,11,14,18,16,15,13,17,3,5,4,1,2/E:(3,4)(7,8)(9,10)(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:52O1O1NNNCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s6;s7;s8s9;s3;s11;s1s4s12;s4s5;s4;s15;s2s5s16;s5;s15;s16;s19;s20s21;s18;s18;s23;s24;s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2259508 0.1112010 0.0793609 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= 303 303 303 304 304 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 22578 NPrTT= 115123 LenC2= 18390 LenP2D= 55650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 6.43D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 304 305 306 306 306 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1165.91563695342 -1165.62145318472 0.294183768708 -1166.27740203646 -0.655948851742 -1166.38324547004 -0.105843433579 -1166.48005531941 -0.096809849376 -1166.48553358410 -0.005478264686 -1166.48637651890 -0.000842934799 -1166.48647477960 -0.000098260705 -1166.48648730186 -0.000012522261 -1166.48634724574 0.000140056128 -1166.48635716902 -0.000009923287 -1166.48634955600 0.000007613024 -1166.48635952737 -0.000009971374 -1166.48635983247 -0.000000305102 -1166.48635983779 -0.000000005314 -1166.48635983815 -0.000000000365 -1166.48635983832 -0.000000000168 -1166.48635983833 -0.000000000007 -1166.48635984 18 1.162200350222e+03 -7.449317834523e+03 2.753615390554e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329694 IEndB= 329694 NGot= 402653184 MDV= 402442851 LenX= 402442851 LenY= 402340010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26755535e+00 -6.48666948e-01 -8.33740343e-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 8 8 7 7 7 6 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 -0.003763149 0.040585243 0.021907373 -0.055129756 -0.016384676 -0.005145041 -0.002817731 -0.004952410 0.001008013 -0.023755407 0.019068025 -0.000022132 -0.007530190 -0.002019544 0.012672377 0.008339577 -0.018683620 -0.002513155 0.006347809 -0.010149345 0.006054222 0.004292820 -0.000751076 -0.002883621 0.003339075 0.000312507 0.001563202 0.003110406 -0.002208564 -0.001729861 0.004698488 -0.011884579 0.010749106 -0.018003944 0.005292602 -0.004054162 0.001154170 -0.031938795 -0.005219404 0.016968858 -0.003178234 -0.007095976 0.009736889 0.003557574 0.005932328 -0.001623303 -0.009898977 0.000756398 0.036841971 0.018542413 -0.000999850 0.010877259 0.028348889 -0.003871625 0.016068427 0.006413007 0.001925270 -0.005412368 0.003088049 -0.003489795 0.012729065 0.002234316 0.002775266 -0.014540141 0.006642473 -0.003946796 -0.019473958 0.000973756 0.014386099 0.012792962 -0.009790555 -0.007077269 -0.004780009 -0.000863406 0.001965937 0.003608914 -0.007450014 -0.001143893 -0.004591173 -0.015431314 -0.000115187 0.001516037 0.012262368 -0.009680253 -0.009085427 0.002067443 0.003412490 -0.003777887 0.002700005 0.005984915 0.003208033 0.012367593 -0.008442382 -0.002413085 -0.001445275 -0.007287390 -0.002530968 -0.003994115 0.004525485 -0.002263714 -0.004048535 0.004465881 0.006192035 0.003921016 0.002364500 0.005516591 -0.004558439 -0.002013098 0.002035956 0.005966553 -0.005286565 -0.001387975 0.011663379 -0.007992730 -0.000672420 0.001637486 0.003051528 0.002407417 -0.006908742 -0.006199421 0.004975783 -0.008078051 0.002720671 0.000065997 -0.005665361 -0.000106050 0.004009970 -0.005353947 -0.010447795 0.003866359 -0.002641578 0.003927927 -0.003241815 -0.008454509 0.000001002 0.003964357 0.004931368 0.000333135 -0.004212357 0.004540375 -0.001373823 0.000907131 0.006480419 -0.002953863 0.005068635 0.003664275 -0.002408223 -0.005416173 0.000160227 0.002445919 0.003988134 -0.004460043 -0.001768910 -0.002206172 -0.006227657 0.000339228 0.055129756 0.010212649 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1166.51913235338 -1166.51948188951 -0.000349536126 -1166.51948139150 0.000000498011 -1166.51948538264 -0.000003991147 -1166.51960513055 -0.000119747902 -1166.51961340911 -0.000008278559 -1166.51960690451 0.000006504592 -1166.51961420234 -0.000007297826 -1166.51961447125 -0.000000268908 -1166.51961447706 -0.000000005809 -1166.51961447712 -0.000000000061 -1166.51961447716 -0.000000000046 -1166.51961448 12 1.160639201014e+03 -7.432870291444e+03 2.746542133925e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329694 IEndB= 329694 NGot= 402653184 MDV= 402442851 LenX= 402442851 LenY= 402340010 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 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0.108233 0.112471 0.118502 0.123366 0.124505 0.128245 0.131668 0.135462 0.136271 0.140399 0.146669 0.151775 0.153456 0.156715 0.160534 0.162794 0.167738 0.171017 0.175577 0.183865 0.188079 0.191080 0.195045 0.199892 0.200620 0.203074 0.211374 0.213113 0.213618 0.219437 0.224737 0.227290 0.232462 0.236881 0.242675 0.248250 0.252720 0.254884 0.258488 0.265241 0.271444 0.272208 0.277588 0.281031 0.283784 0.290746 0.295093 0.299078 0.305874 0.313262 0.317555 0.319725 0.324895 0.331066 0.335995 0.338789 0.344873 0.349849 0.351802 0.356129 0.356401 0.360568 0.365604 0.367194 0.370043 0.373659 0.377111 0.381503 0.384366 0.389882 0.394685 0.398379 0.405595 0.409731 0.412114 0.417973 0.423165 0.425745 0.428409 0.433204 0.439736 0.445169 0.454919 0.458884 0.464809 0.467139 0.478289 0.481642 0.484893 0.489914 0.493950 0.495407 0.504547 0.508305 0.519393 0.530017 0.535582 0.552576 0.560036 0.577069 0.579778 0.597512 0.603939 0.612187 0.617191 0.618700 0.623134 0.649991 0.657726 0.662953 0.679619 0.688304 0.699139 0.705518 0.717977 0.728817 0.757112 0.782557 0.800869 0.809476 0.825955 0.835457 0.839005 0.845069 0.853157 0.871483 0.881039 0.898876 0.907506 0.911013 0.918606 0.929118 0.935928 0.937378 0.952235 0.957069 0.964789 0.978768 0.985824 0.989516 1.005807 1.010777 1.016434 1.019183 1.025980 1.034286 1.036538 1.064107 1.074557 1.086403 1.099750 1.113400 1.126793 1.134088 1.135243 1.146671 1.161674 1.166252 1.171393 1.183257 1.191186 1.205620 1.219644 1.238764 1.240114 1.267563 1.298401 1.306925 1.323740 1.329062 1.394878 1.422866 1.456656 1.472081 1.491745 1.517213 1.547168 1.596810 1.687649 1.710809 22.273036 22.334651 22.428040 22.492974 22.507178 22.531742 22.545422 22.552314 22.572620 22.578818 22.586807 22.601902 22.615595 22.628204 22.664326 22.669844 22.671374 22.672702 22.677554 22.685233 22.764954 22.772847 31.519020 31.545160 31.560430 41.544409 41.566846 29.117039 29.117175 22.044848 22.044813 22.049166 15.957957 15.956064 15.957873 15.954993 15.956988 15.952351 15.957846 15.955648 15.955010 15.954667 15.958305 15.955811 15.954145 15.958435 15.954061 15.955670 15.955721 15.956118 15.954540 15.957864 15.958418 15.957658 2.327288 2.429615 2.150145 2.104054 1.690946 1.576400 1.553172 1.404131 1.580947 1.576289 1.655563 1.630223 1.619644 1.476424 1.750548 1.549469 1.624027 1.563919 1.407037 1.475487 1.579545 1.483508 1.511550 1.419217 1.493128 1.190283 1.271218 1.289462 1.239510 1.349811 1.080673 1.227887 1.310092 1.403438 1.454907 1.425383 1.235804 1.134176 1.298807 1.251203 1.268322 1.245439 1.287286 1.535111 1.337835 2.034345 1.513190 1.458014 1.199402 1.251200 1.388455 1.322633 1.497147 1.468994 1.416392 1.371612 1.231656 1.129842 1.109559 1.387082 1.444459 1.496455 1.492068 1.398361 1.180981 2.261919 1.937338 2.046576 1.728905 1.674914 1.735713 1.731281 1.404478 1.511635 1.885552 1.884549 1.651988 1.344140 1.277486 1.653060 1.458776 1.505041 1.256861 1.414702 1.119330 1.474262 1.705631 1.281565 1.360537 1.040028 1.379660 1.190672 1.194740 1.356370 1.211165 1.288137 1.445909 1.597297 1.454941 1.499031 1.333936 1.546656 1.537210 1.735990 1.551575 1.365027 1.899119 1.354962 1.486492 1.288269 1.565906 1.278901 1.293969 1.413532 1.173951 1.370717 1.405341 1.626357 1.332873 1.315338 1.428188 1.495491 1.431639 1.343848 1.561724 1.629375 1.314274 1.448452 1.653151 1.613322 1.738765 1.562945 1.431537 1.499649 1.460495 1.820127 1.744966 1.991675 1.691946 1.500044 1.789377 1.412351 1.673406 1.696868 1.794428 1.827802 1.769977 1.743318 1.896051 1.670380 1.536143 1.516125 1.760528 1.674036 1.961586 1.846056 2.010893 1.790974 1.848018 1.840495 1.785857 2.145661 2.089135 2.006599 2.209572 2.163182 1.923966 1.900341 2.080865 2.083181 2.227154 2.016778 2.050278 2.205843 2.166510 1.883021 1.830821 2.396623 2.846289 2.170536 1.956280 2.350541 2.181430 2.230673 1.963042 2.059067 2.255644 2.277054 2.242875 2.420554 2.855722 2.227776 3.095269 1.923279 2.080796 1.933691 2.079837 2.468863 2.630544 2.241412 2.622200 2.439928 2.390864 2.548713 2.351708 2.389613 2.464332 2.609282 2.711591 2.740178 2.532203 2.729501 2.695782 2.814628 2.820515 2.840181 2.880346 2.969576 2.948695 2.943648 2.902645 2.980478 2.851114 2.896334 2.902364 2.904945 2.988900 3.106801 2.846646 2.966949 2.844935 2.881550 2.888254 2.876652 2.773386 2.851236 2.661029 2.643633 2.626697 2.645240 2.591708 2.614754 2.768145 2.900053 2.798810 2.763751 2.738241 2.705493 2.770853 2.803578 2.783532 2.708769 2.725593 2.796166 2.771545 2.892517 2.761174 3.012834 2.988895 3.032109 3.052201 4.264296 3.947116 3.868251 5.079477 5.205610 57.408818 57.409141 57.405189 57.409289 57.406038 57.400510 57.406571 57.406759 57.403541 57.406466 57.410505 57.403290 57.399167 57.392204 57.384206 57.392965 57.388948 57.397341 57.374181 57.397283 57.381475 57.382964 80.073246 80.069834 80.072129 105.845202 105.843645 1.160639201014D+03 PT9783.600S Fri Jun 2 11:49:45 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13247 0.85919 0.97318 0.85468 1.28239 1.11035 1.00355 0.40046 0.29667 0.27392 1.13244 0.85924 0.96963 0.84773 1.05977 1.32577 1.02344 0.20642 0.43425 0.36736 1.15938 0.83082 0.83194 0.76122 0.91277 1.10404 1.00773 0.04719 0.26494 0.11765 1.15912 0.83103 0.81319 0.72547 1.01681 0.94518 1.14337 0.17295 0.08759 0.33512 1.15913 0.83102 0.81389 0.73638 0.94296 0.97181 1.18663 0.03922 0.14013 0.43055 1.17427 0.81419 0.73147 0.61205 0.93327 0.91594 0.81167 0.14073 0.14877 0.07469 1.17429 0.81418 0.73294 0.61019 0.81019 0.89856 0.94493 0.04082 0.14090 0.21705 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5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13252 0.85918 0.97267 0.86931 1.26435 1.09503 1.01903 0.41581 0.26754 0.35283 1.13252 0.85917 0.97306 0.86526 1.04083 1.30071 1.03440 0.26181 0.42297 0.35469 1.15941 0.83085 0.82981 0.76806 1.00116 1.07466 0.92962 0.16301 0.26382 0.05682 1.15919 0.83099 0.81741 0.73834 0.97351 0.97651 1.13529 0.11603 0.12095 0.35951 1.15918 0.83098 0.81592 0.74525 1.00679 0.96237 1.11483 0.15379 0.13724 0.32989 1.17435 0.81420 0.73116 0.62906 0.91748 0.89818 0.80955 0.15655 0.12721 0.09097 1.17436 0.81420 0.73196 0.62511 0.84108 0.90131 0.87983 0.11766 0.12770 0.15538 1.17429 0.81423 0.72381 0.62478 0.88176 0.87429 0.90302 0.10891 0.13103 0.16256 1.17429 0.81423 0.72377 0.62391 0.90666 0.87503 0.87816 0.14708 0.12009 0.12848 1.17430 0.81428 0.72425 0.61323 0.87859 0.91663 0.85845 0.13961 0.21127 0.06714 1.17433 0.81415 0.73096 0.64394 0.83993 0.83841 0.95205 0.05723 0.08464 0.21196 1.17423 0.81409 0.72185 0.67030 0.87646 0.89047 0.92074 0.13489 0.17026 0.19509 1.17459 0.81404 0.78989 0.27782 0.83789 0.88277 0.74112 0.07816 0.05311 0.14718 1.17431 0.81419 0.73513 0.71835 0.87074 0.85930 0.89208 0.12326 0.10851 0.15882 1.17437 0.81386 0.76137 0.33993 0.86667 0.89346 0.81198 -0.11139 -0.09862 0.19416 1.17429 0.81383 0.74572 0.49257 0.91354 0.89934 0.81516 -0.13036 -0.01406 0.23220 1.17450 0.81390 0.78666 0.23552 0.82411 0.89863 0.77325 0.10043 0.12278 0.14796 1.17439 0.81409 0.76404 0.31510 0.84981 0.80347 0.91522 0.14215 -0.13512 -0.11368 1.17436 0.81403 0.75432 0.53720 0.96479 0.89698 0.76129 0.15714 0.03067 0.23101 1.17439 0.81399 0.75486 0.57107 0.94911 0.92118 0.73754 0.18133 0.01738 0.21559 1.17443 0.81410 0.75764 0.54082 0.91297 0.94344 0.74125 -0.03877 0.13709 0.23898 1.17439 0.81415 0.75339 0.53877 0.92291 0.92727 0.76150 0.05228 0.05838 0.24391 1.17437 0.81406 0.75591 0.53772 0.79805 0.93736 0.88140 0.20368 0.07439 0.15764 1.17434 0.81410 0.74876 0.54643 0.81646 0.91798 0.89338 0.25953 0.02956 0.17537 1.17442 0.81412 0.75617 0.53229 0.78567 0.91428 0.90346 0.22254 -0.01655 0.13533 1.17441 0.81413 0.75484 0.52898 0.78826 0.91896 0.89795 0.21012 0.04750 0.08927 1.17441 0.81418 0.75491 0.53398 0.78652 0.93837 0.88082 0.19314 0.14168 0.02881 0.50970 0.31727 0.52001 0.28551 0.51732 0.26666 0.51053 0.31982 0.51390 0.29462 0.51218 0.28306 0.51214 0.28291 0.51380 0.29275 0.51554 0.26978 0.51301 0.29720 0.51048 0.28805 0.51328 0.25338 0.51083 0.25765 0.50526 0.22801 0.51718 0.21051 0.51219 0.22442 0.50912 0.19891 0.50979 0.21540 0.51510 0.25222 0.51514 0.24953 0.51112 0.21067 0.51779 0.25150 0.51538 0.25467 0.51595 0.25705 0.51548 0.25285 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 O O N N N C 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 -0.248271 -0.245413 -0.077238 -0.227719 -0.256260 -0.348697 -0.368575 -0.398677 -0.391708 -0.397752 -0.347602 -0.568401 0.203423 -0.454684 0.354211 0.057760 0.122267 0.470525 -0.321786 -0.336449 -0.221953 -0.246946 -0.334588 -0.375919 -0.221727 -0.224424 -0.246821 0.173031 0.194486 0.216026 0.169652 0.191488 0.204755 0.204957 0.193450 0.214681 0.189792 0.201465 0.233340 0.231524 0.266729 0.272314 0.263389 0.291974 0.274816 0.232688 0.235326 0.278215 0.230712 0.229945 0.226998 0.231675 0.00000 1.13812112e+00 -5.84764085e-01 -1.12303603e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8928 -1.4863 -2.8545 4.3273 -166.7386 -147.9136 -155.0492 -7.9429 -1.3473 -3.3745 -10.1715 8.6535 1.5180 -7.9429 -1.3473 -3.3745 43.0403 -12.7364 25.1827 -94.8251 13.4811 8.6090 -25.1653 -30.9886 1.0125 10.2242 -11150.2858 -5508.3097 -752.0411 745.9417 149.9203 830.5337 37.1977 93.1344 100.9832 -2753.8057 -1960.0330 -1200.1355 -14.2517 -43.7353 393.2101 0 -1166.5196145 9.472E-9 4.788E-5 -7.562243,6.4336726,1.1285704,-5.9053196,-1.0016994,-2.5088412 C01 [X(C22H25N3O2)] 1.1381211 -0.5847641 -1.123036 @ 0.000013851 0.000036915 0.000038249 -0.000023191 0.000005373 0.000052342 -0.000115185 -0.000021518 0.000002128 -0.000018119 0.000086913 0.000028923 -0.000091826 -0.000034432 0.000131293 0.000032399 0.000058711 -0.000030909 0.000126943 0.000051251 0.000050014 -0.000047085 0.000056561 -0.000044018 0.000010990 0.000033643 0.000043865 0.000026862 -0.000075878 -0.000034525 0.000108674 0.000004319 0.000001964 -0.000027459 0.000173969 -0.000050358 0.000002270 -0.000139661 -0.000084389 0.000112559 -0.000041073 -0.000092326 0.000116614 -0.000141362 -0.000020504 -0.000085697 -0.000068065 0.000021606 0.000088289 0.000084799 -0.000113134 0.000008106 -0.000038407 -0.000079272 -0.000078965 0.000075545 0.000005771 -0.000024617 0.000126013 -0.000010552 0.000029632 -0.000049412 -0.000007938 -0.000032519 -0.000072943 0.000025740 0.000016465 -0.000030929 0.000010382 -0.000012054 0.000017707 0.000016610 -0.000011449 0.000014246 0.000024482 0.000011929 -0.000039363 0.000012394 -0.000001167 0.000031580 -0.000042433 -0.000035804 -0.000016362 0.000045347 0.000015960 -0.000007325 -0.000014882 0.000000871 -0.000019095 -0.000012561 -0.000055582 -0.000039029 -0.000011030 -0.000019655 -0.000017298 0.000028503 0.000018216 -0.000001599 0.000008878 -0.000002830 0.000010240 -0.000015291 -0.000029553 -0.000015775 -0.000000430 0.000011774 0.000040475 0.000010368 0.000002864 0.000003229 -0.000008154 -0.000027342 -0.000010324 -0.000022579 -0.000027095 -0.000022902 0.000004711 0.000008349 -0.000030705 0.000048226 -0.000020769 -0.000002548 0.000058369 -0.000014193 0.000024351 -0.000021412 -0.000020925 -0.000016792 0.000026779 0.000037556 -0.000006986 0.000014433 0.000003707 -0.000025899 0.000018598 0.000006074 -0.000002942 0.000005906 0.000019797 0.000005495 -0.000026928 -0.000003220 0.000018031 -0.000009235 -0.000008490 0.000026743 0.000019712 0.000005159 -0.000004374 -0.000010891 -0.000015356 0.000002542 0.000002123 0.000014240 0.000004344 0.000006035 338.2542999999998 AuxInfo=1/0/N:27,10,25,26,22,21,8,9,23,24,20,19,12,6,7,11,14,18,16,15,13,17,3,5,4,1,2/E:(3,4)(7,8)(9,10)(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:52O1O1NNNCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s6;s7;s8s9;s3;s11;s1s4s12;s4s5;s4;s15;s2s5s16;s5;s15;s16;s19;s20s21;s18;s18;s23;s24;s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000063415 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C22H25N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.2542999999998 0 1 AuxInfo=1/0/N:27,10,25,26,22,21,8,9,23,24,20,19,12,6,7,11,14,18,16,15,13,17,3,5,4,1,2/E:(3,4)(7,8)(9,10)(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:52O1O1NNNCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s6;s7;s8s9;s3;s11;s1s4s12;s4s5;s4;s15;s2s5s16;s5;s15;s16;s19;s20s21;s18;s18;s23;s24;s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14597.inp" -scrdir="/scratch/" chk=000063415-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 000063415 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 16 16 14 14 14 12 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000320 0.000069 0.077657 0.023984 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.423064e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2359.1692957397 320 748 320 97 97 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 52 52 52 1.00e+00 60 F C22H25N3O2 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 0 338.2542999999998 AuxInfo=1/0/N:27,10,25,26,22,21,8,9,23,24,20,19,12,6,7,11,14,18,16,15,13,17,3,5,4,1,2/E:(3,4)(7,8)(9,10)(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:52O1O1NNNCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s6;s7;s8s9;s3;s11;s1s4s12;s4s5;s4;s15;s2s5s16;s5;s15;s16;s19;s20s21;s18;s18;s23;s24;s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2259508 0.1112010 0.0793609 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= 22578 NPrTT= 115123 LenC2= 18390 LenP2D= 55650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 6.43D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 304 304 305 306 306 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1165.97678957754 -1165.58544207966 0.391347497884 -1166.31472719626 -0.729285116597 -1166.45783861741 -0.143111421153 -1166.51269974478 -0.054861127365 -1166.51790066973 -0.005200924951 -1166.51921389176 -0.001313222034 -1166.51933099061 -0.000117098847 -1166.51936707108 -0.000036080469 -1166.51963736615 -0.000270295078 -1166.51964542297 -0.000008056816 -1166.51963681339 0.000008609580 -1166.51964801542 -0.000011202025 -1166.51964847831 -0.000000462894 -1166.51964848774 -0.000000009427 -1166.51964848808 -0.000000000348 -1166.51964848816 -0.000000000080 -1166.51964848817 -0.000000000011 -1166.51964849 18 1.160638954421e+03 -7.432869691987e+03 2.746541793339e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330226 IEndB= 330226 NGot= 402653184 MDV= 402442319 LenX= 402442319 LenY= 402339478 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652340 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= 680000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 6.00D+02 9.81D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 2.25D+02 2.64D+00. 156 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 6.41D-01 6.12D-02. 156 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 2.84D-04 1.05D-03. 98 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 4.50D-08 1.52D-05. 11 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 4.78D-12 1.97D-07. 3 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 2.36D-15 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 736 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.111 -41.008 322.572 17.660 2.479 179.984 517.429 -42.500 585.089 59.980 4.460 340.167 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10608.800S Fri Jun 2 12:34:30 2017 -18.75033 -18.74164 -14.06120 -14.05401 -13.98769 -10.01999 -10.01166 -9.99687 -9.96715 -9.96061 -9.92900 -9.92103 -9.91897 -9.91881 -9.91817 -9.91794 -9.91573 -9.91561 -9.91479 -9.91397 -9.91389 -9.91201 -9.91082 -9.90940 -9.89173 -9.89118 -9.88924 -0.96918 -0.95753 -0.90695 -0.85839 -0.84071 -0.78755 -0.77926 -0.72956 -0.71233 -0.70311 -0.69096 -0.68408 -0.68021 -0.67739 -0.65224 -0.61155 -0.60324 -0.57768 -0.55964 -0.55803 -0.55260 -0.53856 -0.51871 -0.50273 -0.49660 -0.49040 -0.48188 -0.46491 -0.45977 -0.44332 -0.43201 -0.43026 -0.42445 -0.41352 -0.40727 -0.40604 -0.40095 -0.39832 -0.39449 -0.38413 -0.38340 -0.38030 -0.37247 -0.36483 -0.36431 -0.35839 -0.35429 -0.34636 -0.33884 -0.33608 -0.32978 -0.32623 -0.32455 -0.31916 -0.31736 -0.31246 -0.30567 -0.30137 -0.28103 -0.27178 -0.27034 -0.26952 -0.26436 -0.23743 -0.23441 -0.21831 -0.21320 -0.20999 -0.20278 -0.16469 -0.08705 -0.05867 -0.04510 -0.04001 -0.02524 0.00616 0.05883 0.06248 0.07482 0.08043 0.08435 0.09122 0.09196 0.10146 0.10275 0.10326 0.10822 0.11247 0.11850 0.12336 0.12451 0.12824 0.13167 0.13546 0.13627 0.14039 0.14666 0.15177 0.15346 0.15671 0.16053 0.16279 0.16773 0.17101 0.17557 0.18387 0.18808 0.19107 0.19505 0.19990 0.20061 0.20306 0.21136 0.21310 0.21362 0.21941 0.22472 0.22728 0.23243 0.23688 0.24268 0.24824 0.25271 0.25486 0.25849 0.26522 0.27144 0.27219 0.27758 0.28102 0.28378 0.29072 0.29507 0.29906 0.30586 0.31324 0.31755 0.31971 0.32487 0.33105 0.33597 0.33876 0.34486 0.34986 0.35178 0.35613 0.35639 0.36058 0.36560 0.36719 0.37003 0.37364 0.37710 0.38149 0.38436 0.38988 0.39468 0.39838 0.40556 0.40971 0.41208 0.41795 0.42314 0.42574 0.42839 0.43320 0.43973 0.44515 0.45490 0.45886 0.46480 0.46713 0.47828 0.48163 0.48489 0.48990 0.49395 0.49539 0.50455 0.50831 0.51940 0.53003 0.53559 0.55258 0.56005 0.57707 0.57978 0.59751 0.60395 0.61218 0.61720 0.61869 0.62313 0.64996 0.65771 0.66293 0.67964 0.68830 0.69915 0.70548 0.71796 0.72882 0.75709 0.78252 0.80088 0.80946 0.82595 0.83543 0.83901 0.84505 0.85317 0.87148 0.88105 0.89887 0.90751 0.91101 0.91862 0.92912 0.93594 0.93738 0.95223 0.95707 0.96479 0.97874 0.98584 0.98951 1.00580 1.01077 1.01642 1.01918 1.02599 1.03426 1.03653 1.06412 1.07455 1.08637 1.09976 1.11340 1.12679 1.13409 1.13522 1.14665 1.16170 1.16627 1.17139 1.18327 1.19119 1.20561 1.21963 1.23877 1.24012 1.26756 1.29839 1.30693 1.32374 1.32905 1.39487 1.42286 1.45665 1.47207 1.49173 1.51717 1.54713 1.59683 1.68766 1.71081 22.27303 22.33465 22.42804 22.49297 22.50717 22.53174 22.54542 22.55231 22.57261 22.57881 22.58680 22.60190 22.61559 22.62820 22.66432 22.66984 22.67137 22.67270 22.67755 22.68523 22.76495 22.77284 31.51902 31.54516 31.56043 41.54441 41.56685 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 O O N N N C 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 -0.248314 -0.245388 -0.077126 -0.227711 -0.256195 -0.348732 -0.368764 -0.398435 -0.391520 -0.398101 -0.347776 -0.568327 0.203458 -0.454652 0.354057 0.057785 0.122262 0.470457 -0.321691 -0.336625 -0.221968 -0.246923 -0.334492 -0.375925 -0.221730 -0.224425 -0.246815 0.173069 0.194447 0.216054 0.169680 0.191457 0.204732 0.204923 0.193445 0.214708 0.189893 0.201489 0.233367 0.231493 0.266692 0.272343 0.263403 0.291986 0.274875 0.232688 0.235315 0.278193 0.230729 0.229961 0.227001 0.231674 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N N N C C C C C C C C C C C C C C C C C C C C C C -0.248314 -0.245388 -0.077126 -0.227711 -0.256195 0.018784 0.016969 -0.002246 0.006847 0.006500 0.087080 -0.070142 0.203458 0.081095 0.354057 0.057785 0.122262 0.470457 -0.029705 -0.061750 0.010720 -0.011608 -0.056299 -0.145195 0.008230 0.002576 -0.015141 0.00000 -1.28247801e+00 1.16304575e-01 -1.11355917e+00 3.08110737e+02 -4.10082354e+01 3.22572250e+02 1.76602681e+01 2.47863294e+00 1.79984462e+02 -6.5012 -0.1353 -0.0007 -0.0005 0.0003 4.4656 13.7893 19.6792 26.6483 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6063 18.1061 26.6157 42.2024 47.8613 56.8614 68.1874 90.6042 105.7899 132.2365 141.5712 158.2496 175.5296 192.1902 231.5347 246.0066 252.8138 263.2581 290.2350 308.7241 334.5463 350.3352 377.4127 382.3897 390.7656 403.9879 427.0958 434.7884 446.7387 459.6834 482.8315 514.3699 517.2273 541.8083 566.4551 578.9256 597.8066 613.7725 639.1239 671.6578 681.8344 693.5842 730.4867 740.1618 763.5353 767.6844 782.1908 788.7593 799.1170 809.0097 827.3126 833.5719 853.9237 857.7520 882.3841 890.7549 904.5181 910.3883 956.7878 965.1465 968.7675 985.7210 989.9451 991.0951 997.2720 1013.1523 1027.9290 1029.3387 1035.1702 1049.3732 1056.7341 1067.5368 1084.3751 1088.8696 1103.9913 1110.1447 1122.2165 1123.2524 1151.1396 1152.7679 1156.5448 1171.8064 1174.6818 1175.1522 1185.9587 1195.6264 1226.2843 1235.4527 1239.6735 1261.0363 1266.8538 1281.7808 1289.2202 1294.0306 1298.7773 1319.6491 1330.4572 1333.7331 1340.8267 1342.7784 1350.9439 1360.2337 1368.3647 1380.1539 1388.2354 1393.9851 1402.2293 1442.6641 1444.2284 1449.0784 1450.9907 1459.5057 1461.9936 1465.0371 1469.6063 1470.3391 1479.2572 1482.5111 1490.2833 1569.5917 1587.0229 1590.7833 1597.2649 1609.8546 1621.9553 2819.1083 2831.3975 2892.5127 2967.5249 2967.9178 2974.6516 2984.2706 2986.6859 3021.7503 3026.3880 3029.4242 3034.8335 3045.8584 3055.1632 3059.8829 3125.7165 3136.1526 3137.7297 3144.7669 3148.5444 3153.4857 3165.9312 3170.2117 3194.7686 3209.5831 4.8891 2.9657 5.7427 4.4265 5.2276 4.0396 5.5924 4.6682 3.8293 4.7625 2.6499 4.2913 3.4245 4.8340 1.9410 4.4349 4.1390 3.6270 4.9069 2.2135 7.0585 2.6031 3.6738 2.3232 5.1821 2.8671 3.7776 3.3891 3.1876 3.5949 4.8763 3.7370 3.2091 2.0499 3.1537 6.2886 4.5982 6.3773 5.3276 5.2353 4.3072 2.0347 4.6636 4.0804 2.2613 2.0679 1.9543 3.7119 1.4345 1.4584 2.2911 1.8049 1.5396 2.4201 1.8188 2.4847 1.4724 2.3046 1.3072 1.3747 1.3809 4.3770 2.0266 1.6842 1.3386 3.4371 2.3046 1.9107 2.3304 2.1840 2.4817 2.2174 1.8041 1.7377 2.3518 2.2470 2.7885 2.9872 1.3086 2.6059 2.4325 1.2782 1.0694 1.1320 1.9960 1.1322 2.1495 2.1870 2.0947 1.2612 1.1747 1.6673 1.1924 1.7545 1.3586 1.7322 1.2892 1.5469 1.4518 1.4782 1.4929 2.0978 1.5784 4.6153 6.5612 1.5790 1.5798 1.6453 1.8337 1.7649 1.0922 1.0880 1.0921 1.0867 1.7463 1.1992 1.1131 1.5610 1.6232 8.0330 6.7647 7.7110 8.1862 6.2358 7.4139 1.0713 1.0700 1.0707 1.0620 1.0721 1.0597 1.0615 1.0614 1.0864 1.0902 1.0958 1.0946 1.1034 1.1037 1.0920 1.0858 1.0885 1.0867 1.0918 1.0936 1.0915 1.0997 1.0988 1.0955 1.0945 0.0005 0.0006 0.0024 0.0046 0.0071 0.0077 0.0153 0.0226 0.0252 0.0491 0.0313 0.0633 0.0622 0.1052 0.0613 0.1581 0.1559 0.1481 0.2435 0.1243 0.4654 0.1882 0.3083 0.2002 0.4662 0.2757 0.4060 0.3775 0.3748 0.4476 0.6698 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