Gaussian 09 GINC-KIMIK2065 CBGUSER 000294275 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 280.19349999999986 0 1 AuxInfo=1/0/N:22,15,13,11,9,7,6,8,10,12,14,16,17,18,19,20,21,5,4,2,3,1/E:(12,13)(14,15)/CRV:16.3,17.3,20.1,21.1/rA:54OO1O1NNCCCCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s12;s13;s4;s4;s1s16;s1s17;s2s5s14;s3s4s5;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26481.inp" -scrdir="/scratch/" chk=000294275.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 000294275 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 22 22 22 18 19 20 21 16 17 21 20 21 51 7 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 20 39 40 22 41 42 18 43 44 19 45 46 47 48 49 50 52 53 54 1.4447 1.4393 1.2013 1.2131 1.4947 1.4877 1.4347 1.4436 1.4319 1.025 1.5355 1.5363 1.108 1.1075 1.5345 1.1068 1.1099 1.5331 1.1087 1.1069 1.5352 1.1083 1.1051 1.5335 1.1131 1.1071 1.5344 1.1052 1.1098 1.5362 1.1109 1.1072 1.5359 1.1083 1.1065 1.5177 1.1096 1.1111 1.5254 1.1066 1.1157 1.5347 1.1167 1.1135 1.5389 1.1177 1.1085 1.1047 1.1139 1.1044 1.1049 1.096 1.0937 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 16 16 17 20 20 21 7 7 7 8 8 23 6 6 6 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 11 11 11 15 15 37 12 12 12 20 20 39 13 13 13 22 22 41 4 4 4 18 18 43 4 4 4 19 19 45 1 1 1 16 16 47 1 1 1 17 17 49 2 2 5 3 3 4 15 15 15 52 52 53 1 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 19 17 21 21 21 51 51 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 20 39 40 39 40 40 22 41 42 41 42 42 18 43 44 43 44 44 19 45 46 45 46 46 16 47 48 47 48 48 17 49 50 49 50 50 5 14 14 4 5 5 52 53 54 53 54 54 113.0628 111.44 114.8683 121.757 124.7053 117.8517 117.2297 114.1906 108.7283 109.5266 109.4229 108.8588 105.777 113.1397 109.3267 109.2451 109.7576 109.4592 105.6375 112.8894 109.2101 109.1796 109.6774 109.7994 105.8391 111.4225 109.36 110.1487 109.5379 110.2738 105.9446 113.1304 110.0301 109.791 109.0353 109.3327 105.2147 111.3925 110.3032 109.8644 110.3325 109.0315 105.7544 113.2898 108.75 110.1689 109.2061 108.8999 106.2843 112.7782 109.1494 109.655 109.1558 109.2987 106.6137 111.8663 109.3261 109.005 109.5771 110.4293 106.4849 113.0895 109.9825 108.5347 109.939 108.9653 106.0726 111.8988 109.5314 106.865 110.5291 110.6267 107.2171 111.3474 106.7295 111.3916 109.4918 111.2085 106.4365 110.9554 102.0691 108.7242 112.2562 112.5466 109.7511 109.8752 109.3324 102.3263 112.3417 112.3981 110.0842 121.9636 126.6063 111.43 120.9676 123.2832 115.4414 111.7746 111.6674 111.7969 107.5416 106.2488 107.5172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 18 18 18 17 17 17 21 21 21 16 16 16 21 21 21 16 16 17 17 21 21 51 51 20 20 51 51 8 8 8 23 23 23 24 24 24 7 7 7 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 12 12 39 39 40 40 13 13 13 41 41 41 42 42 42 4 4 4 43 43 43 44 44 44 4 4 4 45 45 45 46 46 46 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 19 19 19 16 16 16 16 16 16 17 17 17 17 17 17 21 21 21 21 20 20 20 20 21 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 47 48 17 49 50 18 43 44 18 43 44 19 45 46 19 45 46 3 5 3 5 2 14 2 14 3 4 3 4 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 20 39 40 20 39 40 20 39 40 22 41 42 22 41 42 22 41 42 2 5 2 5 2 5 52 53 54 52 53 54 52 53 54 1 47 48 1 47 48 1 47 48 1 49 50 1 49 50 1 49 50 -57.4326 -177.2097 66.8549 59.0274 -64.6961 178.6134 -50.88 -173.8107 70.3581 92.7549 -30.1757 -146.0069 52.7207 -66.7224 177.4883 -88.0321 152.5248 36.7355 15.4704 -170.6985 154.9987 -31.1701 -3.7698 176.3578 -178.3036 1.8239 -0.2059 -173.8778 174.3589 0.687 -58.5695 178.7842 63.6337 178.9351 56.2888 -58.8617 63.794 -58.8523 -174.0028 -56.67 65.6174 -179.0916 65.4455 -172.2671 -56.9761 -179.3977 -57.1103 58.1807 170.0052 48.764 -67.2809 -67.5884 171.1704 55.1255 47.9217 -73.3195 170.6356 172.8252 50.6017 -64.7425 50.8002 -71.4233 173.2325 -65.1009 172.6756 57.3314 -163.8675 73.2556 -42.9431 -42.7301 -165.607 78.1943 73.4904 -49.3865 -165.5852 -64.9865 173.3895 57.2762 57.791 -63.833 -179.9463 172.3262 50.7022 -65.4111 177.8593 56.3555 -60.0944 -59.2806 179.2156 62.7657 56.4486 -65.0552 178.4949 -67.3059 171.1366 55.107 54.0621 -67.4953 176.475 169.7278 48.1703 -67.8593 -65.06 58.2716 173.9054 56.4401 179.7717 -64.5945 172.6931 -63.9752 51.6585 -6.2114 173.6538 115.2013 -64.9335 -127.8075 52.0577 64.8835 -174.5904 -54.0801 -58.4721 62.054 -177.4357 -174.326 -53.7998 66.7104 52.3581 165.8519 -69.728 174.7211 -71.7851 52.635 -66.6807 46.8131 171.2333 -56.1147 65.8338 -169.3501 61.6723 -176.3792 -51.5631 179.015 -59.0365 65.7796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 311 324 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 54 54 54 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= 19306 NPrTT= 95824 LenC2= 17237 LenP2D= 52964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.52D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 311 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00163 0.00213 0.00267 0.00293 0.00323 0.00339 0.00385 0.00400 0.00442 0.00493 0.00594 0.00733 0.00920 0.01110 0.01237 0.01424 0.01643 0.02021 0.03138 0.03276 0.03344 0.03374 0.03408 0.03448 0.03515 0.03647 0.03749 0.03824 0.03902 0.04203 0.04664 0.04714 0.04750 0.04762 0.04770 0.04778 0.04820 0.04862 0.04879 0.04958 0.05052 0.05388 0.05449 0.05502 0.05534 0.05641 0.05908 0.06194 0.06435 0.07848 0.08318 0.08441 0.08504 0.08522 0.08585 0.08635 0.08648 0.08695 0.08830 0.08922 0.09033 0.09070 0.09200 0.09475 0.10880 0.11579 0.11817 0.12216 0.12281 0.12339 0.12389 0.12410 0.12456 0.12586 0.12766 0.13201 0.13365 0.14682 0.15723 0.15976 0.16007 0.16229 0.16676 0.16919 0.21260 0.21624 0.21799 0.21979 0.22205 0.22415 0.22652 0.22890 0.23574 0.23895 0.24501 0.24858 0.25627 0.26388 0.27509 0.28175 0.28618 0.28901 0.28955 0.29005 0.29071 0.29143 0.29365 0.29437 0.29828 0.30528 0.31091 0.31442 0.31812 0.31904 0.32003 0.32113 0.32189 0.32261 0.32346 0.32495 0.32559 0.32590 0.32642 0.32696 0.32732 0.32759 0.32832 0.32867 0.32880 0.32908 0.32943 0.32962 0.32970 0.32998 0.33070 0.33118 0.33146 0.33177 0.33193 0.33348 0.33423 0.33751 0.34034 0.34284 0.34722 0.36198 0.37574 0.38221 0.39998 0.40974 0.42357 0.44152 0.85635 1.00440 1.15805 RFO step: Lambda=-1.14232007D-07. 1 2 3 0.00180822 0.00000115 0.00000000 0.00000053 0.00000007 0.00000007 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 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 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2.05285 2.00506 1.89536 1.90362 1.90042 1.89724 1.85649 1.99892 1.89674 1.91290 1.90210 1.89919 1.84800 1.98322 1.89728 1.89994 1.91997 1.90807 1.85059 1.97756 1.91299 1.91093 1.88171 1.91789 1.85884 2.00687 1.92302 1.89696 1.88630 1.89202 1.85230 1.96599 1.91764 1.89334 1.91113 1.91156 1.86115 2.00050 1.89334 1.92062 1.88714 1.88655 1.87134 2.00159 1.89549 1.89775 1.89338 1.90773 1.86300 1.97017 1.90393 1.93011 1.87230 1.92594 1.85685 1.98368 1.90813 1.89895 1.91527 1.90135 1.85174 1.92926 1.87877 1.90486 1.94134 1.90688 1.90213 1.92351 1.92126 1.93509 1.90454 1.87759 1.90103 1.93107 1.84102 1.91437 1.93617 1.92531 1.91419 1.94799 1.91858 1.84566 1.91097 1.92568 1.91403 2.16548 2.15416 1.96354 2.13932 2.15235 1.99127 1.94893 1.93860 1.93934 1.87526 1.87214 1.88645 -1.05781 3.13036 1.07011 1.04588 -1.07805 3.14033 -0.89839 -3.02186 1.19926 2.30078 0.17731 -1.88475 0.87483 -1.22676 2.95174 -2.33082 1.85077 -0.25392 -0.18988 2.92893 3.01773 -0.14664 -0.13198 3.00528 3.10257 -0.04336 -0.28119 2.88338 2.76557 -0.35305 -0.99868 -3.13004 1.14116 -3.13104 1.02078 -0.99120 1.13583 -0.99552 -3.00751 -0.99565 1.14844 -3.12637 1.13398 -3.00513 -0.99675 -3.13360 -0.98952 1.01886 3.06066 0.95810 -1.07492 -1.09409 3.08653 1.05351 0.91341 -1.18915 3.06101 3.11878 0.98229 -1.04050 0.98721 -1.14928 3.11111 -1.03819 3.10850 1.08571 -3.11282 1.03463 -0.99374 -0.99261 -3.12834 1.12647 1.02661 -1.10912 -3.13749 -1.06671 3.10588 1.06362 1.08941 -1.02118 -3.06344 3.08990 0.97930 -1.06296 3.04692 0.92596 -1.09499 -1.09687 3.06535 1.04440 0.93824 -1.18272 3.07951 -1.05425 -3.13383 1.11300 1.05975 -1.01983 -3.05618 3.08017 1.00059 -1.03576 -1.16730 0.97910 2.99417 0.95482 3.10122 -1.16689 2.98000 -1.15678 0.85829 -0.41686 2.72903 1.68095 -1.45634 -2.58639 0.55950 1.13437 -3.05585 -0.95514 -1.00812 1.08485 -3.09763 -3.02844 -0.93547 1.16523 0.97238 3.00941 -1.14911 3.05850 -1.18765 0.93702 -1.12406 0.91297 3.03763 -0.94263 1.18570 -2.98933 1.16900 -2.98587 -0.87770 -3.05428 -0.92595 1.18221 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000015 0.006100 0.001808 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.971591e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 22 22 22 18 19 20 21 16 17 21 20 21 51 7 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 20 39 40 22 41 42 18 43 44 19 45 46 47 48 49 50 52 53 54 1.4769 1.4665 1.2528 1.2596 1.4827 1.4787 1.4031 1.4199 1.4308 1.0218 1.5518 1.5524 1.1097 1.1099 1.5459 1.1094 1.1082 1.5461 1.1088 1.1101 1.5457 1.1092 1.1111 1.5484 1.1051 1.1093 1.5463 1.1102 1.1077 1.5476 1.1059 1.1087 1.5493 1.1111 1.1114 1.5403 1.1097 1.1082 1.5465 1.1095 1.1102 1.5361 1.1024 1.1094 1.5482 1.1103 1.104 1.1017 1.1109 1.1107 1.1025 1.1049 1.1058 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 16 16 17 20 20 21 7 7 7 8 8 23 6 6 6 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 11 11 11 15 15 37 12 12 12 20 20 39 13 13 13 22 22 41 4 4 4 18 18 43 4 4 4 19 19 45 1 1 1 16 16 47 1 1 1 17 17 49 2 2 5 3 3 4 15 15 15 52 52 53 1 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 19 17 21 21 21 51 51 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 20 39 40 39 40 40 22 41 42 41 42 42 18 43 44 43 44 44 19 45 46 45 46 46 16 47 48 47 48 48 17 49 50 49 50 50 5 14 14 4 5 5 52 53 54 53 54 54 109.5717 114.4768 117.9648 127.4572 126.8614 115.3139 117.6228 114.8848 108.5991 109.0666 108.8872 108.699 106.3689 114.5286 108.6781 109.5989 108.9827 108.8137 105.8844 113.6355 108.7098 108.855 110.0033 109.3206 106.0309 113.306 109.6062 109.4871 107.8159 109.8895 106.4998 114.9845 110.18 108.6913 108.0779 108.4104 106.1201 112.6445 109.875 108.4787 109.4994 109.522 106.6366 114.6095 108.4836 110.0499 108.1205 108.0896 107.2279 114.6849 108.6071 108.7292 108.4879 109.2972 106.7422 112.8754 109.0832 110.5822 107.2787 110.361 106.3894 113.6644 109.3276 108.8006 109.7379 108.931 106.0975 110.5353 107.6454 109.1431 111.2336 109.2634 108.9741 110.2114 110.075 110.8779 109.1198 107.5832 108.9147 110.6445 105.4827 109.6881 110.9374 110.3033 109.6758 111.6018 109.9285 105.7484 109.4978 110.3352 109.6646 124.0813 123.4114 112.5068 122.5732 123.3148 114.0984 111.6671 111.0726 111.1173 107.4451 107.2646 108.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 19 19 19 18 18 18 17 17 17 21 21 21 16 16 16 21 21 21 16 16 17 17 21 21 51 51 20 20 51 51 8 8 8 23 23 23 24 24 24 7 7 7 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 12 12 39 39 40 40 13 13 13 41 41 41 42 42 42 4 4 4 43 43 43 44 44 44 4 4 4 45 45 45 46 46 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 19 19 19 16 16 16 16 16 16 17 17 17 17 17 17 21 21 21 21 20 20 20 20 21 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 16 47 48 17 49 50 18 43 44 18 43 44 19 45 46 19 45 46 3 5 3 5 2 14 2 14 3 4 3 4 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 20 39 40 20 39 40 20 39 40 22 41 42 22 41 42 22 41 42 2 5 2 5 2 5 52 53 54 52 53 54 52 53 54 1 47 48 1 47 48 1 47 48 1 49 50 1 49 50 1 49 -60.6111 179.3484 61.3022 59.9321 -61.7637 179.9323 -51.4778 -173.1456 68.7173 131.9067 10.2388 -107.8982 50.1423 -70.2659 169.1519 -133.624 105.9678 -14.6144 -10.888 167.8155 172.9931 -8.3033 -7.5626 172.1822 177.7614 -2.4938 -16.0239 165.2835 158.5439 -20.1488 -57.2117 -179.3317 65.3878 -179.3929 58.4871 -56.7934 65.0811 -57.0389 -172.3194 -57.0746 65.7755 -179.1528 64.9508 -172.1991 -57.1274 -179.5655 -56.7154 58.3563 175.3548 54.8842 -61.5943 -62.6912 176.8381 60.3597 52.331 -68.1396 175.3819 178.7317 56.3201 -59.5684 56.5951 -65.8165 178.2951 -59.4484 178.14 62.2516 -178.3595 59.2698 -56.9483 -56.8787 -179.2494 64.5325 58.8118 -63.5589 -179.777 -61.1091 177.9732 60.9452 62.4265 -58.4913 -175.5192 177.0388 56.1211 -60.9069 174.6532 53.1201 -62.6715 -62.765 175.7019 59.9103 53.8372 -67.6959 176.5125 -60.374 -179.5229 63.8077 60.7435 -58.4054 -175.0749 176.5114 57.3625 -59.307 -66.9386 56.0483 171.503 54.6596 177.6465 -66.8988 170.6931 -66.3201 49.1346 -24.0253 156.2279 96.164 -83.5828 -148.3283 31.925 64.9804 -175.1001 -54.7405 -57.7812 62.1383 -177.5021 -173.5338 -53.6143 66.7453 55.713 172.4301 -65.8383 175.2388 -68.0441 53.6875 -64.4101 52.3071 174.0387 -54.0269 67.9177 -171.2893 66.9542 -171.1012 -50.3082 -175.0271 -53.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19349999999986 AuxInfo=1/0/N:22,15,13,11,9,7,6,8,10,12,14,16,17,18,19,20,21,5,4,2,3,1/E:(12,13)(14,15)/CRV:16.3,17.3,20.1,21.1/rA:54OO1O1NNCCCCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s12;s13;s4;s4;s1s16;s1s17;s2s5s14;s3s4s5;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3752902 0.1763092 0.1481246 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0.02448 0.00247 0.00590 0.00208 -0.00174 -0.00157 0.01320 -0.00515 0.01323 -0.01850 0.00793 -0.00586 0.01562 -0.00873 0.00546 -0.00628 -0.00259 -0.02579 -0.04001 0.00254 0.02039 -0.02892 -0.03497 -0.00016 0.03033 0.00931 0.02538 0.02250 0.04732 0.03884 0.06891 0.02695 0.06962 -0.01573 -0.01991 -0.03869 -0.01995 0.02417 -0.00552 -0.03880 -0.06227 0.03642 0.03997 -0.02039 0.06687 0.02096 0.03978 -0.06246 -0.01131 0.01367 0.01928 0.04982 0.03540 0.02002 0.02559 -0.00183 0.01018 0.00031 -0.01818 0.01499 -0.00151 0.00760 -0.00149 -0.01540 0.00124 -0.00827 -0.03223 -0.01020 -0.00539 0.02154 -0.02535 0.01410 -0.01804 0.00539 -0.01942 -0.04203 -0.01070 -0.00769 0.03899 -0.00345 0.03056 -0.07377 0.02602 -0.00675 -0.01533 0.00584 0.00773 -0.04725 -0.02409 0.01850 -0.05264 -0.01273 -0.01871 -0.02301 0.01166 -0.03759 -0.05058 -0.04763 -0.05271 -0.04348 -0.02903 -0.02992 0.06931 0.05175 0.01762 -0.10553 -0.03723 -0.03422 -0.01098 -0.07891 0.09317 0.02466 0.14985 0.04991 -0.21180 0.13005 -0.00331 0.07260 -0.00639 -0.16201 -0.14518 0.19235 -0.08491 -0.17425 0.13389 0.13655 0.09387 -0.05472 -0.08661 -0.00474 0.09855 -0.11434 -0.15518 0.11347 0.04522 -0.01102 -0.06756 0.09078 0.06804 -0.14302 -0.00480 -0.06731 0.11205 0.06633 0.19983 0.01462 0.04094 0.13495 0.00238 0.01108 0.17093 0.19589 -0.25159 -0.24791 -0.08730 -0.42081 0.43034 0.68070 -0.85324 -0.22941 -0.32749 -0.01876 -0.10081 0.03648 -0.00286 0.24838 0.25026 -0.02590 0.03229 0.04464 -0.00323 0.00225 0.00167 0.01055 -0.01346 -0.00169 0.01344 -0.00806 0.02058 0.00277 0.01097 0.01100 -0.00819 -0.00671 -0.01011 0.00237 -0.00569 0.00212 -0.00003 0.00017 -0.00035 -0.00090 -0.00009 0.00007 -0.00082 0.00026 0.00018 -0.00047 -0.00001 0.00041 0.00036 -0.00003 -0.00018 -0.00014 0.00001 -0.00002 0.00007 0.00000 0.00024 0.00009 0.00004 0.00004 0.00013 0.00567 -0.00227 -0.00003 0.00008 -0.00402 -0.00089 0.00020 -0.00519 0.00074 -0.00338 0.00354 0.00065 -0.00056 0.00815 -0.00060 -0.00759 0.00591 -0.00685 0.00602 0.00622 0.00078 -0.01991 -0.00851 0.00361 -0.00426 0.00603 -0.00011 0.00597 -0.01049 0.00787 0.00017 -0.01703 0.01301 0.01631 0.04123 -0.04045 -0.01973 -0.00471 -0.03582 0.01156 -0.02935 0.00754 0.01478 -0.03458 -0.01723 0.01665 0.02986 0.00053 0.01897 -0.04305 -0.04318 0.01219 0.03492 -0.02501 0.03768 0.03908 0.09234 0.03537 -0.04742 0.01798 -0.02958 -0.00585 0.00519 -0.00206 0.00655 0.05229 -0.09930 0.04022 0.02592 -0.05785 0.02077 -0.15270 -0.01375 0.10131 -0.17726 0.01228 -0.11245 0.11459 -0.06993 -0.07052 0.02861 -0.12130 -0.24060 0.11601 0.05622 -0.08903 -0.05756 0.21044 -0.22611 -0.30212 0.22092 0.04170 -0.23522 -0.25778 0.12320 0.35097 -0.28220 0.22415 0.38209 0.11457 0.56311 0.61671 0.17094 0.92020 0.02303 -0.33726 -0.15711 -0.27572 0.52400 -0.37529 -0.24809 -0.76383 0.38517 0.52353 -0.29509 0.39599 0.35057 0.61382 -0.54781 -0.38487 -0.14809 -0.20258 0.48656 0.24951 0.17247 0.27467 0.14076 0.01549 -0.03837 -0.32816 0.23099 -0.32735 0.17366 -0.11694 0.16877 -0.03646 -0.19867 -0.21724 -0.26721 0.16966 0.02628 -0.41518 -0.10806 -0.12475 -0.13570 0.02918 0.08017 0.00301 -0.34273 0.03272 0.05691 0.35765 -0.52431 0.11695 -0.37370 0.12781 0.24754 -0.04413 -0.36278 0.08940 0.06182 -0.41518 -0.09282 0.00774 -0.28950 -0.16736 -0.55919 -0.28830 0.10463 -0.23495 -0.06521 0.06374 0.05113 -0.17242 0.16079 0.04061 -0.38396 -0.28772 0.26202 0.29477 -0.20687 0.09597 0.07043 -0.15114 0.13727 -0.04496 0.07791 0.10406 0.23180 -0.07249 0.23446 -0.15663 0.07453 -0.21172 -0.83185 0.24702 0.24492 0.05020 0.00380 0.11683 -0.06530 -0.16834 0.02014 0.17416 -0.02890 -0.14157 0.23761 0.23149 -0.13794 0.03233 0.10506 0.08076 0.12228 -0.14332 0.15391 -0.11376 0.13734 0.05877 0.00827 -0.02239 0.24698 -0.30807 -0.27057 0.40940 0.72311 0.57770 1.22665 -1.69167 -1.06274 2.91367 0.49214 0.41104 0.05812 0.31027 -0.17358 -0.08308 -1.00883 -0.85394 0.10772 0.02574 0.14533 0.01594 -0.01882 -0.01837 -0.04435 0.06671 0.01103 -0.06727 0.04708 -0.11165 -0.01971 -0.07166 -0.08716 0.08099 0.06371 0.12831 -0.03027 0.01337 -0.02084 -0.00040 0.00676 -0.00332 0.03409 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -0.3613 -2.3075 4.6021 5.1609 -135.2080 -130.1147 -145.4427 -1.6940 -4.8838 -7.1900 1.7138 6.8071 -8.5209 -1.6940 -4.8838 -7.1900 -20.4703 -77.1472 19.0330 -5.0532 -42.0935 -40.0915 2.0137 -21.2712 7.1823 -7.4603 -6703.5457 -2785.2759 -1249.5261 182.4083 -55.7617 228.8744 -52.3881 163.4773 -66.4242 -1557.4465 -1358.8194 -672.0713 -49.5882 61.7113 53.5632 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19349999999986 AuxInfo=1/0/N:22,15,13,11,9,7,6,8,10,12,14,16,17,18,19,20,21,5,4,2,3,1/E:(12,13)(14,15)/CRV:16.3,17.3,20.1,21.1/rA:54OO1O1NNCCCCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s12;s13;s4;s4;s1s16;s1s17;s2s5s14;s3s4s5;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3130913 0.1764785 0.1465529 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= 279 279 279 279 279 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 19306 NPrTT= 95824 LenC2= 17139 LenP2D= 52220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.59D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 278 278 278 278 278 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1000.24652768824 -1000.03615683456 0.210370853676 -1000.62352477679 -0.587367942225 -1000.69252828556 -0.069003508770 -1000.80994643860 -0.117418153040 -1000.85019029081 -0.040243852208 -1000.85263491590 -0.002444625089 -1000.85287713210 -0.000242216203 -1000.85289810140 -0.000020969305 -1000.85295073389 -0.000052632487 -1000.85295142059 -0.000000686701 -1000.85294962212 0.000001798468 -1000.85295573227 -0.000006110143 -1000.85295592854 -0.000000196274 -1000.85295593335 -0.000000004812 -1000.85295593389 -0.000000000536 -1000.85295593394 -0.000000000049 -1000.85295593391 0.000000000032 -1000.85295593 18 9.965369905551e+02 -6.385510046003e+03 2.361582422757e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264034 IEndB= 264034 NGot= 402653184 MDV= 402486731 LenX= 402486731 LenY= 402405634 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. -1.42129402e-01 -9.07844673e-01 1.81060792e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 8 7 7 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 0.016861835 0.002965943 0.012170822 -0.019526238 0.031996192 -0.065123946 -0.000799698 0.028041273 -0.059415992 -0.010642998 0.015518313 0.005521927 0.005384318 -0.001188134 0.002728297 -0.007525220 0.004702620 0.004579020 -0.002835096 0.001718264 -0.000856187 -0.001400224 -0.001023717 0.002908245 -0.002123178 0.001576925 -0.004500970 0.002198765 0.004727858 -0.005752577 0.001321415 -0.004404713 -0.000691659 -0.004713699 -0.006221952 -0.007659634 0.003024806 0.003647562 0.000142039 -0.009390194 -0.005590813 0.006333966 0.008930310 0.001190254 0.004973171 0.004495244 -0.010066780 -0.014657351 0.002119873 -0.013735446 0.002199313 0.004533542 0.004687632 -0.006027817 0.000504395 -0.001936574 0.009741999 0.032465368 -0.029743971 0.061940826 0.004318520 -0.034884789 0.049797636 -0.002330784 -0.006308239 -0.006017885 -0.001426527 -0.000870781 -0.000594872 0.000358941 0.000957415 0.001545172 0.000092526 0.001425880 0.000388963 0.001252148 0.000986876 0.001405402 -0.001272143 0.001060133 0.000905336 -0.001242290 -0.001105424 0.000556402 0.001796677 0.000574730 -0.002065982 0.000056054 0.001036902 0.002780904 -0.003088101 -0.004913356 0.002695952 -0.001693696 -0.000095015 0.000870635 0.000815830 0.002669756 0.001266955 -0.001080069 -0.001640602 0.002614455 0.001666347 0.000158158 0.002383904 -0.000430358 0.000208100 0.001402521 -0.001362785 -0.000114041 -0.000645050 -0.000247560 0.000852325 0.003201440 0.002185800 0.000791753 -0.000502516 0.002981989 -0.001874851 -0.002267543 -0.000217797 0.001589842 0.001409985 -0.005184355 0.007268144 -0.001177935 -0.001882835 -0.001509921 0.009661311 -0.002051693 0.004024627 0.001661566 -0.003982711 0.005631555 0.000667650 0.003316905 0.001246009 0.000158495 -0.002569900 -0.000360605 -0.007617134 0.003745089 -0.008451641 -0.003956716 -0.006370423 -0.000724737 0.000173765 -0.007351965 -0.003003817 0.000756220 -0.004150957 0.001232190 -0.003432372 -0.004188827 0.003996834 -0.002408302 0.005909201 0.003574174 -0.004638649 0.000746420 -0.000288320 0.000466793 0.065123946 0.011805682 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1000.87816870501 -1000.87819786479 -0.000029159784 -1000.87819680717 0.000001057616 -1000.87819809316 -0.000001285990 -1000.87819810273 -0.000000009567 -1000.87819810995 -0.000000007220 -1000.87819811070 -0.000000000753 -1000.87819811081 -0.000000000101 -1000.87819811083 -0.000000000029 -1000.87819811 9 9.957750748976e+02 -6.290656364760e+03 2.314518630249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264034 IEndB= 264034 NGot= 402653184 MDV= 402486731 LenX= 402486731 LenY= 402405634 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 -18.776245 -18.746532 -18.738067 -14.049910 -14.045004 -10.037818 -10.015986 -9.962147 -9.961081 -9.953635 -9.940671 -9.917217 -9.896845 -9.887967 -9.887029 -9.883317 -9.883180 -9.882813 -9.882715 -9.882289 -9.879283 -9.865856 -0.976412 -0.954076 -0.948135 -0.872578 -0.847745 -0.735508 -0.724461 -0.721207 -0.703497 -0.680993 -0.669066 -0.642412 -0.618646 -0.608711 -0.590189 -0.570748 -0.548543 -0.534794 -0.530640 -0.514611 -0.500155 -0.496865 -0.485270 -0.445622 -0.443517 -0.439242 -0.436552 -0.428313 -0.419357 -0.417123 -0.402081 -0.396268 -0.390536 -0.384208 -0.375048 -0.372987 -0.368990 -0.361629 -0.361343 -0.356606 -0.350495 -0.343387 -0.339339 -0.332866 -0.331424 -0.324233 -0.318244 -0.311834 -0.302348 -0.296005 -0.291438 -0.285552 -0.277864 -0.275018 -0.270092 -0.266160 -0.264652 -0.261573 -0.253065 -0.245711 -0.233896 -0.227741 -0.205097 -0.199669 -0.056601 0.006575 0.021814 0.038070 0.051834 0.061653 0.073479 0.079816 0.086231 0.091782 0.097904 0.101404 0.104146 0.112705 0.113878 0.119699 0.123032 0.126096 0.129920 0.135633 0.138430 0.144289 0.144773 0.147993 0.150213 0.152445 0.156096 0.159832 0.160842 0.165617 0.168718 0.172878 0.181212 0.182347 0.187900 0.189298 0.190316 0.195756 0.198305 0.201324 0.204406 0.207054 0.209734 0.217222 0.220275 0.221606 0.225966 0.230134 0.236150 0.237309 0.240312 0.249024 0.250268 0.257434 0.263758 0.268125 0.274392 0.281398 0.289259 0.298847 0.301149 0.302137 0.313317 0.315114 0.320970 0.327095 0.333335 0.335431 0.337248 0.342972 0.350264 0.354708 0.357458 0.359473 0.364849 0.373827 0.389456 0.391868 0.405789 0.408324 0.412708 0.415473 0.426025 0.428182 0.433101 0.440928 0.451809 0.459030 0.462815 0.470916 0.473007 0.477724 0.481353 0.487737 0.499882 0.510504 0.515783 0.521304 0.533013 0.533937 0.541576 0.551520 0.561049 0.588106 0.600788 0.621412 0.629525 0.660760 0.665854 0.680151 0.697235 0.723244 0.761265 0.774747 0.786187 0.789741 0.809238 0.831999 0.843399 0.850859 0.876090 0.889273 0.894497 0.903864 0.912387 0.919000 0.929903 0.940829 0.955495 0.962092 0.968691 0.988991 0.991489 1.001612 1.008733 1.021600 1.029919 1.035130 1.053598 1.054291 1.058144 1.073894 1.085891 1.096334 1.104814 1.108906 1.118809 1.129421 1.134308 1.144251 1.151726 1.156305 1.162601 1.163349 1.184976 1.196350 1.206875 1.212655 1.225690 1.232516 1.252542 1.269596 1.291757 1.315091 1.340048 1.356902 1.363329 1.396373 1.436461 1.441623 1.475745 1.491149 1.527895 1.683132 1.721279 1.729769 22.372796 22.424996 22.461796 22.488122 22.527446 22.532788 22.579987 22.582138 22.602542 22.632150 22.635614 22.655420 22.669515 22.676926 22.682410 22.694307 22.706622 31.474416 31.500031 41.505181 41.558789 41.562466 29.118217 29.116655 29.117165 22.044254 22.046855 15.959869 15.958334 15.957965 15.958125 15.958263 15.957259 15.956200 15.958403 15.958542 15.958555 15.959134 15.957951 15.957911 15.958119 15.958114 15.957851 15.957676 2.305448 2.481578 2.533828 2.223604 2.097423 1.334097 1.495314 1.370975 1.383702 1.612926 1.514764 1.473931 1.528057 1.536000 1.577633 1.457618 1.466051 1.474493 1.421646 1.378741 1.405911 1.220235 1.308251 1.183412 1.385680 1.365443 1.363666 1.022943 0.895729 1.234493 1.002367 1.419135 1.013331 1.061787 1.315463 1.326634 1.744095 1.383949 1.477867 1.450919 1.513100 1.318663 1.317810 1.256247 1.467023 1.346777 1.273423 1.157574 1.232444 1.211738 1.169436 1.193394 1.817215 1.377375 1.177255 1.212915 1.190579 1.191263 1.382106 2.065420 2.178789 2.294866 2.127857 2.433710 2.128713 2.255944 1.521111 1.828192 1.139914 1.038247 1.123036 1.205152 1.109547 1.304139 1.384925 1.450226 1.255537 1.424186 1.232370 1.098314 1.087997 1.351456 1.197770 1.503066 1.221123 1.398416 1.219240 1.269334 1.243194 1.311953 1.224528 1.454251 1.218553 1.235983 1.326776 1.222662 1.287334 1.123861 1.218538 1.156972 1.491751 1.324306 1.218313 1.333656 1.527439 1.368464 1.283312 1.623792 1.385148 1.299788 1.631724 1.418845 1.428875 1.215122 1.457141 1.364137 1.591618 1.370465 1.556136 1.676099 1.579992 1.607573 1.486114 1.483261 1.311096 1.400113 1.648989 1.558504 1.428095 1.859229 1.707636 1.673355 1.709722 2.198562 1.586585 1.686462 1.878282 1.587983 1.748076 2.148449 2.082746 1.995705 2.380333 2.163745 2.086993 2.103045 1.784413 1.887882 2.389741 2.101221 2.290283 1.901173 1.934596 2.866160 2.108569 2.206743 1.860967 2.153365 2.289692 2.427805 2.140812 2.162069 2.645144 2.285429 2.133751 1.778508 2.141004 1.970498 1.913077 2.125062 2.132285 2.006432 2.394427 2.312507 2.340851 2.202240 2.582000 2.349395 2.244495 2.548207 2.576143 2.524502 2.798826 2.564926 2.901718 3.032171 2.868976 2.883447 2.888534 2.848318 2.976826 2.813522 2.926129 3.010040 2.903850 2.951882 2.884588 2.942295 2.815719 2.930941 2.928127 2.931292 2.888858 2.887719 2.815168 2.788261 2.778809 2.645824 2.662737 2.762153 2.666191 2.696337 2.675709 2.734511 2.738518 2.797002 2.671395 2.662401 2.718226 2.800116 2.762743 2.723460 2.706618 2.698894 2.744656 2.762939 2.741802 2.733626 2.817149 2.877380 2.846387 3.011806 3.485408 3.409841 2.943817 3.163425 2.923381 5.176273 5.109222 5.126432 57.396603 57.404942 57.405508 57.418710 57.412371 57.415037 57.411541 57.377016 57.408421 57.388883 57.401026 57.396004 57.390226 57.380324 57.378011 57.372669 57.374495 80.072629 80.073579 105.847418 105.844231 105.844432 9.957750748976D+02 PT21394.300S 2018-04-23T07:43:17.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13234 0.85941 0.94585 0.88019 1.10527 1.31830 1.01156 0.30882 0.46112 0.19764 1.13245 0.85919 0.97725 0.83306 1.32305 1.01933 1.06903 0.40518 0.30770 0.21192 1.13242 0.85922 0.97023 0.84310 1.31131 1.05188 1.05739 0.41571 0.34251 0.22292 1.15933 0.83093 0.82722 0.73781 0.92587 1.16994 0.93970 0.08798 0.41765 0.08152 1.15921 0.83101 0.82285 0.76699 0.96010 1.11983 1.02188 0.14392 0.42920 0.23743 1.17429 0.81420 0.72260 0.62961 0.89446 0.85981 0.90442 0.15653 0.07615 0.17529 1.17428 0.81422 0.72259 0.62825 0.86167 0.90158 0.89946 0.05772 0.17013 0.17160 1.17428 0.81424 0.72352 0.61536 0.91215 0.87398 0.87691 0.18372 0.09351 0.12336 1.17428 0.81419 0.72380 0.61510 0.87041 0.90389 0.89012 0.04087 0.17604 0.17009 1.17426 0.81424 0.72112 0.62771 0.92439 0.86582 0.88016 0.22296 0.06762 0.11079 1.17427 0.81418 0.72270 0.62494 0.86690 0.89813 0.90030 0.04676 0.17388 0.16538 1.17428 0.81422 0.72227 0.63767 0.85208 0.88548 0.92417 0.10011 0.11047 0.16609 1.17429 0.81415 0.72359 0.62967 0.86928 0.89705 0.89387 0.06544 0.16061 0.14004 1.17423 0.81413 0.72167 0.67083 0.87898 0.91386 0.89911 0.12014 0.21446 0.19310 1.17429 0.81420 0.72304 0.62424 0.88555 0.90636 0.86619 0.14209 0.17422 0.05820 1.17430 0.81421 0.73110 0.63363 0.81159 0.88637 0.94104 0.10877 0.11264 0.17305 1.17432 0.81420 0.73378 0.62720 0.94933 0.91248 0.77417 0.20710 0.13626 0.07379 1.17437 0.81409 0.74534 0.60753 0.97668 0.91714 0.70911 0.21930 0.11132 0.03906 1.17437 0.81415 0.74617 0.60084 0.79967 0.89057 0.91587 0.10704 0.09884 0.16002 1.17455 0.81404 0.79494 0.23211 0.86152 0.76939 0.85630 0.03731 0.12037 0.06521 1.17444 0.81431 0.79167 0.14700 0.85016 0.79772 0.86235 0.07010 0.12480 0.05898 1.17419 0.81433 0.72183 0.69879 0.91759 0.94583 0.86739 0.21931 0.24760 0.12974 0.51511 0.28619 0.51566 0.28875 0.51571 0.28612 0.51449 0.28329 0.51877 0.29861 0.51590 0.28526 0.51782 0.29731 0.51650 0.27809 0.51141 0.23668 0.51516 0.27778 0.51570 0.29074 0.51334 0.27537 0.51001 0.26475 0.51435 0.28996 0.51757 0.28788 0.51707 0.29328 0.50773 0.24263 0.50829 0.25836 0.51509 0.29024 0.52020 0.29754 0.49907 0.24078 0.51005 0.26171 0.50683 0.25440 0.51793 0.29871 0.51418 0.26103 0.51459 0.26873 0.51683 0.26175 0.51415 0.26311 0.49714 0.20265 0.51612 0.26788 0.51640 0.27968 0.50640 0.20588 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 O O O N N 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 -0.220495 -0.138167 -0.206676 -0.177952 -0.492410 -0.407368 -0.401494 -0.391028 -0.378800 -0.409077 -0.387454 -0.386843 -0.367991 -0.600514 -0.368386 -0.386691 -0.402618 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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-15.1579 41.4632 -2.1588 0 -1000.8781981 4.663E-9 2.28E-5 1.5397603,7.3669561,-8.9067164,0.454833,-4.8484002,-5.7856827 C01 [X(C17H32N2O3)] -0.082875 -0.7225676 2.0864304 @ -0.000034587 0.000022809 0.000041546 0.000036582 -0.000042214 0.000093765 0.000009795 0.000008139 0.000026188 0.000069379 -0.000011806 0.000029307 0.000055551 0.000019289 -0.000003935 0.000001861 -0.000017776 0.000011503 0.000022178 -0.000005746 -0.000014579 -0.000018324 0.000002754 0.000000998 -0.000024230 -0.000020814 0.000003317 -0.000007161 0.000043214 -0.000017390 0.000014709 -0.000000996 -0.000024386 0.000054344 -0.000010548 0.000007235 0.000000559 0.000015159 0.000014843 -0.000040895 -0.000016331 0.000055877 0.000003924 -0.000006540 0.000002295 -0.000023726 0.000003711 0.000006267 -0.000039487 -0.000045044 -0.000056918 -0.000021856 0.000003503 -0.000045790 0.000072812 0.000010544 -0.000001399 -0.000020325 0.000033882 -0.000124982 -0.000074939 -0.000024001 -0.000022612 -0.000022667 -0.000015259 -0.000014591 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-0.000011966 0.000001343 -0.000002412 0.000003145 0.000004760 -0.000002883 0.000007286 0.000000603 0.000001131 0.000000444 -0.000001515 0.000001559 -0.000001988 -0.000005430 0.000005351 0.000009591 280.19349999999986 AuxInfo=1/0/N:22,15,13,11,9,7,6,8,10,12,14,16,17,18,19,20,21,5,4,2,3,1/E:(12,13)(14,15)/CRV:16.3,17.3,20.1,21.1/rA:54OO1O1NNCCCCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s12;s13;s4;s4;s1s16;s1s17;s2s5s14;s3s4s5;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000294275 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C17H32N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.19349999999986 0 1 AuxInfo=1/0/N:22,15,13,11,9,7,6,8,10,12,14,16,17,18,19,20,21,5,4,2,3,1/E:(12,13)(14,15)/CRV:16.3,17.3,20.1,21.1/rA:54OO1O1NNCCCCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s12;s13;s4;s4;s1s16;s1s17;s2s5s14;s3s4s5;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27972.inp" -scrdir="/scratch/" chk=000294275-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 000294275 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 (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| 0.000192 0.000061 0.074450 0.023489 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.005947e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1979.4844403523 284 656 284 86 86 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 54 54 54 1.00e+00 60 F C17H32N2O3 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 0 280.19349999999986 AuxInfo=1/0/N:22,15,13,11,9,7,6,8,10,12,14,16,17,18,19,20,21,5,4,2,3,1/E:(12,13)(14,15)/CRV:16.3,17.3,20.1,21.1/rA:54OO1O1NNCCCCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s12;s13;s4;s4;s1s16;s1s17;s2s5s14;s3s4s5;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3130913 0.1764785 0.1465529 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= 19306 NPrTT= 95824 LenC2= 17139 LenP2D= 52220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.59D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 278 278 278 278 278 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1000.27000880457 -999.918755015785 0.351253788780 -1000.62245426092 -0.703699245134 -1000.81001174208 -0.187557481164 -1000.83381748340 -0.023805741314 -1000.87643163249 -0.042614149088 -1000.87785757876 -0.001425946272 -1000.87804333651 -0.000185757748 -1000.87807035020 -0.000027013692 -1000.87811910262 -0.000048752422 -1000.87811626732 0.000002835300 -1000.87812107770 -0.000004810382 -1000.87812216760 -0.000001089894 -1000.87812241295 -0.000000245350 -1000.87812241618 -0.000000003231 -1000.87812241655 -0.000000000368 -1000.87812241665 -0.000000000108 -1000.87812241667 -0.000000000017 -1000.87812242 18 9.957754230002e+02 -6.290656797707e+03 2.314518811937e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264514 IEndB= 264514 NGot= 402653184 MDV= 402486251 LenX= 402486251 LenY= 402405154 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 402652356 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= 780000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 2.37D+02 5.76D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 8.10D+01 1.70D+00. 162 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 1.51D-01 3.33D-02. 162 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 6.00D-05 5.67D-04. 71 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 4.84D-09 9.01D-06. 3 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 4.08D-13 1.03D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 722 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.126 -9.228 185.060 1.955 3.157 191.513 348.052 -5.577 282.494 23.103 17.925 369.046 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9815.400S 2018-04-23T08:24:23.000+02:00 -18.77624 -18.74653 -18.73807 -14.04991 -14.04500 -10.03782 -10.01598 -9.96214 -9.96108 -9.95363 -9.94067 -9.91722 -9.89684 -9.88796 -9.88702 -9.88331 -9.88317 -9.88281 -9.88272 -9.88229 -9.87929 -9.86585 -0.97641 -0.95407 -0.94813 -0.87258 -0.84774 -0.73551 -0.72446 -0.72121 -0.70349 -0.68099 -0.66906 -0.64241 -0.61865 -0.60871 -0.59019 -0.57075 -0.54854 -0.53479 -0.53064 -0.51461 -0.50015 -0.49687 -0.48527 -0.44562 -0.44351 -0.43924 -0.43655 -0.42831 -0.41936 -0.41712 -0.40208 -0.39627 -0.39053 -0.38420 -0.37505 -0.37299 -0.36899 -0.36163 -0.36134 -0.35660 -0.35049 -0.34339 -0.33934 -0.33286 -0.33142 -0.32423 -0.31824 -0.31183 -0.30235 -0.29601 -0.29144 -0.28555 -0.27786 -0.27502 -0.27009 -0.26616 -0.26465 -0.26157 -0.25307 -0.24571 -0.23390 -0.22774 -0.20510 -0.19967 -0.05660 0.00658 0.02182 0.03808 0.05183 0.06166 0.07349 0.07982 0.08623 0.09179 0.09791 0.10141 0.10415 0.11271 0.11388 0.11970 0.12303 0.12610 0.12992 0.13563 0.13843 0.14429 0.14478 0.14799 0.15022 0.15245 0.15610 0.15984 0.16084 0.16563 0.16872 0.17288 0.18121 0.18235 0.18790 0.18930 0.19032 0.19575 0.19830 0.20133 0.20440 0.20705 0.20974 0.21722 0.22027 0.22161 0.22597 0.23013 0.23615 0.23731 0.24031 0.24902 0.25027 0.25743 0.26376 0.26813 0.27440 0.28140 0.28926 0.29885 0.30116 0.30214 0.31332 0.31512 0.32100 0.32710 0.33334 0.33543 0.33724 0.34298 0.35027 0.35472 0.35746 0.35948 0.36485 0.37383 0.38946 0.39187 0.40579 0.40832 0.41271 0.41547 0.42602 0.42819 0.43310 0.44093 0.45181 0.45903 0.46281 0.47092 0.47301 0.47773 0.48135 0.48773 0.49988 0.51051 0.51579 0.52131 0.53302 0.53394 0.54158 0.55152 0.56105 0.58811 0.60079 0.62141 0.62954 0.66077 0.66586 0.68016 0.69725 0.72325 0.76127 0.77475 0.78617 0.78975 0.80925 0.83201 0.84342 0.85086 0.87612 0.88928 0.89451 0.90387 0.91240 0.91901 0.92991 0.94085 0.95552 0.96210 0.96869 0.98900 0.99150 1.00161 1.00873 1.02162 1.02991 1.03513 1.05360 1.05429 1.05815 1.07390 1.08589 1.09634 1.10481 1.10891 1.11881 1.12942 1.13431 1.14426 1.15173 1.15630 1.16261 1.16335 1.18497 1.19635 1.20688 1.21266 1.22569 1.23252 1.25254 1.26959 1.29175 1.31509 1.34005 1.35690 1.36333 1.39637 1.43646 1.44163 1.47573 1.49114 1.52790 1.68313 1.72129 1.72978 22.37280 22.42500 22.46180 22.48812 22.52745 22.53279 22.57999 22.58214 22.60254 22.63215 22.63562 22.65542 22.66952 22.67693 22.68241 22.69431 22.70662 31.47442 31.50003 41.50519 41.55879 41.56247 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 O O O N N 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 -0.241807 -0.187315 -0.243593 -0.196617 -0.485561 -0.402910 -0.392680 -0.392963 -0.373486 -0.391921 -0.383374 -0.385544 -0.353366 -0.578362 -0.370623 -0.347699 -0.370448 -0.308877 -0.304581 0.279681 0.322513 -0.693555 0.196711 0.192666 0.191467 0.204996 0.190358 0.190954 0.196960 0.188397 0.246830 0.196821 0.184016 0.212730 0.230082 0.194087 0.185285 0.182788 0.249120 0.217148 0.194190 0.183139 0.266318 0.225418 0.233735 0.197916 0.226084 0.211232 0.214873 0.224924 0.312523 0.216681 0.206434 0.238208 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 O O O N N C C C C C C C C C C C C C C C C C -0.241807 -0.187315 -0.243593 -0.196617 -0.173038 -0.013533 0.003782 -0.011652 0.011871 0.051731 0.013372 0.038626 0.014707 -0.112095 0.006707 0.144037 0.061202 0.128439 0.135215 0.279681 0.322513 -0.032232 0.00000 1.37487330e-01 -5.98192233e-01 -2.12260321e+00 2.42125763e+02 -9.22769910e+00 1.85059919e+02 1.95528907e+00 3.15708422e+00 1.91513242e+02 -8.7399 -4.5238 -0.0004 -0.0004 -0.0003 5.7015 15.3871 21.6591 26.5755 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5270 20.6082 26.3779 36.1287 42.5117 46.0675 54.5154 75.6834 82.6577 84.6327 98.5473 109.2829 129.9274 138.7044 180.3904 195.7316 205.9993 210.8322 219.4612 245.5799 253.7139 272.9022 283.5879 290.6919 315.9439 343.1051 349.3526 372.1225 387.3407 421.9903 444.4385 460.5795 470.7973 516.9025 552.6562 557.8942 597.2098 609.5722 656.0050 706.7148 709.1094 726.3499 746.0451 762.7961 781.8026 802.7111 815.8297 823.2994 836.2207 860.9621 870.0504 899.5059 902.3358 905.8370 929.7563 953.1001 959.3901 965.3816 993.6709 1003.0339 1009.2679 1037.4057 1049.9172 1052.1981 1056.0493 1071.8636 1073.4816 1092.2267 1096.0611 1106.5396 1110.3527 1114.4764 1123.1899 1145.2151 1156.5003 1175.0958 1183.8298 1192.7600 1198.5544 1217.7074 1220.3915 1243.5540 1248.6631 1264.4552 1268.3911 1276.7790 1279.2133 1287.3532 1290.7497 1296.3161 1311.5340 1323.1419 1332.2580 1336.7904 1342.4276 1343.9564 1344.2832 1349.5818 1353.7291 1356.9089 1360.5367 1367.6111 1367.7961 1383.8843 1396.8718 1431.0467 1445.5754 1448.6470 1449.6889 1453.2566 1456.6513 1458.4562 1461.1599 1461.7077 1464.7954 1467.6359 1472.0965 1474.8720 1481.7721 1483.5075 1489.8421 1490.8826 1626.2315 1672.1356 2939.8742 2949.9732 2953.7398 2956.8262 2958.3853 2961.6125 2962.4204 2964.8197 2967.0114 2968.5544 2973.0699 2976.4218 2976.5581 2977.5658 2988.9551 2991.1494 2994.7213 3000.4518 3008.4045 3017.1017 3019.1912 3027.1811 3043.1240 3048.4399 3060.3579 3062.3355 3069.4562 3075.8015 3083.0267 3086.3430 3093.6197 3532.1972 3.8949 4.3752 4.4766 4.7574 3.5528 5.2698 3.0638 5.2166 3.0393 3.8350 1.7259 2.7985 3.6398 1.9529 2.4432 3.7019 2.1744 2.0554 2.1938 3.1238 1.6613 2.1163 3.0728 2.4768 2.5628 3.3947 3.5055 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