Gaussian 09 GINC-KIMIK2019 CBGUSER 000246949 EM64L-G09RevD.01 29-Jan-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 336.25829999999974 0 1 AuxInfo=1/0/N:22,27,25,26,24,23,9,21,19,20,13,18,7,11,12,16,17,15,14,10,8,6,5,4,3,2,1/E:(3,4)(9,10)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,18.3,19.3,20.3,21.3,26.1/rA:55OO1NNCCCC3CC3CCCC3C3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s5;s4;s4;s9;s8s13;s2s6;s1s11;s1s12;s8;s10;s10;s14;s15;s18;s21s23;s19;s20;s25s26;s5;s6;s7;s7;s9;s9;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s19;s20;s21;s22;s22;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29789.inp" -scrdir="/scratch/" chk=000246949.chk nprocshared=4 mem=7GB #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 000246949 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 16 16 14 14 12 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 1 1 1 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 22 23 23 24 25 25 26 26 27 16 17 15 5 7 8 6 11 12 6 10 28 15 29 9 30 31 14 18 13 32 33 19 20 16 34 35 17 36 37 14 38 39 21 22 40 41 42 43 23 44 25 45 26 46 24 47 48 49 50 24 51 52 27 53 27 54 55 1.4393 1.4441 1.2092 1.488 1.4953 1.4255 1.4905 1.5033 1.4993 1.5665 1.5265 1.1349 1.5489 1.1227 1.5326 1.1151 1.1157 1.4254 1.4123 1.5309 1.1044 1.1093 1.4037 1.401 1.5386 1.112 1.109 1.5358 1.1121 1.1147 1.5038 1.1104 1.1086 1.3961 1.4977 1.1043 1.104 1.1044 1.1044 1.3948 1.0908 1.3973 1.0902 1.3974 1.0937 1.3994 1.0899 1.1021 1.1013 1.096 1.3945 1.0892 1.0856 1.3986 1.0893 1.3981 1.0887 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 16 5 5 7 6 6 11 3 3 3 6 6 10 4 4 4 5 5 15 3 3 3 9 9 30 3 3 14 7 7 7 13 13 32 5 5 19 4 4 4 16 16 34 4 4 4 17 17 36 9 9 9 14 14 38 8 8 13 2 2 6 1 1 1 11 11 40 1 1 1 12 12 42 8 8 23 10 10 25 10 10 26 14 14 24 15 15 15 48 48 49 18 18 24 21 21 23 19 19 27 20 20 27 25 25 26 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 17 7 8 8 11 12 12 6 10 28 10 28 28 5 15 29 15 29 29 9 30 31 30 31 31 14 18 18 13 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111.2477 112.6274 106.8319 107.5182 107.3972 120.4779 119.4477 120.0743 119.3082 120.142 120.5485 120.2098 119.7849 120.005 120.1316 119.8809 119.9864 119.7426 120.1029 120.1533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 17 17 17 16 16 16 7 7 7 8 8 8 5 5 5 8 8 8 5 5 7 7 11 11 11 12 12 12 6 6 6 12 12 12 6 6 6 11 11 11 3 3 3 10 10 10 28 28 28 3 3 6 6 28 28 4 4 5 5 29 29 3 3 3 30 30 30 31 31 31 3 3 18 18 3 3 14 14 7 7 7 32 32 32 33 33 33 5 5 20 20 5 5 19 19 4 4 4 34 34 34 35 35 35 4 4 4 36 36 36 37 37 37 9 9 38 38 39 39 8 8 13 13 2 2 2 6 6 6 8 8 44 44 10 10 45 45 10 10 46 46 14 14 47 47 18 18 51 51 19 19 53 53 20 20 54 54 1 1 1 1 1 1 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 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 16 16 16 17 17 17 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 14 14 14 14 18 18 18 18 13 13 13 13 13 13 13 13 13 19 19 19 19 20 20 20 20 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 21 21 21 21 22 22 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 11 40 41 12 42 43 6 10 28 6 10 28 9 30 31 9 30 31 14 18 14 18 5 15 29 5 15 29 16 34 35 16 34 35 17 36 37 17 36 37 4 15 29 4 15 29 4 15 29 19 20 19 20 19 20 2 22 2 22 2 22 13 32 33 13 32 33 13 32 33 13 21 13 21 23 44 23 44 14 38 39 14 38 39 14 38 39 25 45 25 45 26 46 26 46 1 40 41 1 40 41 1 40 41 1 42 43 1 42 43 1 42 43 8 21 8 21 8 21 24 47 24 47 48 49 50 48 49 50 24 51 24 51 27 53 27 53 27 54 27 54 23 52 23 52 21 52 21 52 26 55 26 55 25 55 25 55 58.7428 -64.4221 178.3824 -57.7743 -177.4219 65.7301 -33.241 89.4607 -153.1125 112.0217 -125.2766 -7.8498 -167.7724 70.2248 -47.9066 46.3052 -75.6975 166.171 -162.3857 23.5955 -17.4077 168.5734 174.533 -63.6634 56.4107 -61.2202 60.5834 -179.3424 -172.7917 66.2171 -53.4765 60.4169 -60.5743 179.7321 175.7697 56.8784 -61.6181 -59.4259 -178.3172 63.1863 -49.8255 -175.2222 67.0276 -172.9204 61.683 -56.0672 71.1715 -54.2251 -171.9753 124.1533 -56.7747 -108.4257 70.6463 6.4228 -174.5052 -58.4473 121.7955 66.2263 -113.5309 -176.7051 3.5377 -62.9748 174.9632 57.8215 59.7138 -62.3483 -179.4899 178.4707 56.4086 -60.733 4.9205 -175.027 179.0563 -0.8912 175.0023 -3.9343 0.8473 -178.0893 50.2372 -70.9092 172.7766 171.8888 50.7425 -65.5717 -70.6706 168.1831 51.8689 178.8391 -1.2466 -0.259 179.6553 -178.8927 2.6454 0.1722 -178.2898 -59.2198 62.426 -172.9229 63.9087 -174.4455 -49.7944 -178.0911 -56.4453 68.2059 57.1761 170.848 -64.6307 175.8942 -70.4339 54.0874 -66.8548 46.8172 171.3384 -22.1163 157.8315 99.7052 -80.347 -144.2453 35.7025 0.1636 -179.861 -179.7853 0.1901 -115.969 2.8135 123.4526 63.7853 -177.4321 -56.7931 -0.0624 -179.9401 178.8851 -0.9926 0.0613 179.8473 -179.8537 -0.0677 0.1131 -179.4992 178.5722 -1.04 0.6306 -179.7889 -179.3449 0.2355 -0.6818 179.7396 179.1952 -0.3835 0.2249 179.8287 -179.5606 0.0432 -0.3119 -179.9155 179.2999 -0.3037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 330 330 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 55 55 55 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= 23871 NPrTT= 120946 LenC2= 21248 LenP2D= 65704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.33D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00343 0.00376 0.00494 0.00565 0.00576 0.00651 0.00779 0.00838 0.00884 0.01231 0.01282 0.01421 0.01521 0.01706 0.01800 0.01930 0.02043 0.02083 0.02101 0.02109 0.02113 0.02115 0.02119 0.02120 0.02126 0.02134 0.02142 0.02160 0.02214 0.02420 0.02818 0.03175 0.03409 0.03458 0.04341 0.04621 0.04979 0.05066 0.05098 0.05148 0.05314 0.05486 0.05610 0.05766 0.06004 0.06135 0.06244 0.06323 0.06382 0.06475 0.06773 0.07265 0.07481 0.07699 0.07754 0.08572 0.08751 0.08811 0.08975 0.09079 0.09320 0.10350 0.10882 0.11610 0.11838 0.12005 0.13250 0.15687 0.15832 0.15919 0.15973 0.15997 0.16000 0.16003 0.16003 0.16019 0.16061 0.16075 0.16147 0.16308 0.16467 0.17723 0.18984 0.19301 0.19970 0.20504 0.20882 0.21859 0.21982 0.22012 0.22088 0.22658 0.22934 0.23971 0.24491 0.24868 0.25083 0.25127 0.26344 0.27498 0.27737 0.27977 0.28094 0.28574 0.29025 0.30255 0.30537 0.30816 0.31249 0.31714 0.31912 0.32127 0.32213 0.32376 0.32392 0.32540 0.32630 0.32689 0.32712 0.32765 0.32876 0.32940 0.33014 0.33208 0.33222 0.33251 0.33308 0.33420 0.33529 0.33544 0.34134 0.34608 0.34810 0.34838 0.34900 0.34925 0.34983 0.35020 0.35071 0.35375 0.36745 0.37738 0.38573 0.38737 0.40334 0.40915 0.41623 0.42234 0.43749 0.45028 0.45363 0.45795 0.45856 0.46175 0.46235 0.47745 0.51011 0.91740 RFO step: Lambda=-1.37577238D-08. 1 2 0.00109437 0.00000052 0.00000035 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 2.77516 2.78877 2.38876 2.79311 2.79352 2.66855 2.80662 2.80197 2.80754 2.96030 2.91253 2.08089 2.93564 2.08894 2.90395 2.10154 2.09221 2.71884 2.70253 2.91371 2.08986 2.09037 2.68234 2.68257 2.91234 2.11121 2.09285 2.90776 2.08241 2.10476 2.87441 2.09892 2.08886 2.66528 2.87105 2.10227 2.08442 2.08254 2.09922 2.66369 2.06725 2.66570 2.07164 2.67225 2.07199 2.67109 2.07472 2.09201 2.08105 2.09244 2.66821 2.07173 2.06856 2.67401 2.07055 2.66860 2.07121 2.07048 1.91571 2.01825 2.13459 2.11917 2.02368 2.06527 1.94416 1.96680 1.95225 1.88958 1.95331 1.83266 1.86083 1.96421 1.92321 1.84378 1.90399 1.92878 1.89842 1.96191 1.91321 1.88852 1.90348 1.91136 1.88376 2.09766 2.13197 2.05350 1.90596 1.89853 1.92030 1.94103 1.91608 1.88181 2.06932 2.15306 2.06016 1.90237 1.96500 1.90581 1.88834 1.91257 1.88930 1.89880 1.91889 1.95157 1.89666 1.91625 1.88098 1.91335 1.90015 1.93723 1.92931 1.92027 1.86304 2.08707 2.08962 2.10632 2.09410 2.12928 2.05684 1.93466 1.91845 1.84494 1.90760 1.94060 1.91693 1.94645 1.83896 1.91556 1.93607 1.91042 1.91531 2.11869 2.10909 2.05514 2.11575 2.08238 2.08506 2.11193 2.10266 2.06859 2.13243 2.06185 2.08888 1.91548 1.92836 1.93277 1.90916 1.86615 1.91080 2.10800 2.07595 2.09912 2.06365 2.10837 2.11106 2.09656 2.09182 2.09480 2.09866 2.08995 2.09457 2.08331 2.10002 2.09985 1.02069 -1.09009 3.12533 -1.01633 -3.11835 1.10379 -0.96587 1.25291 -2.98501 2.01766 -2.04674 -0.00148 -2.91952 1.24365 -0.80661 0.37862 -1.74140 2.49153 -2.86015 0.29338 0.11437 -3.01528 2.81367 -1.34018 0.70751 -1.09028 1.03905 3.08674 -2.83240 1.35539 -0.74355 1.02058 -1.07481 3.10943 2.86414 0.78902 -1.29963 -1.00758 -3.08269 1.11184 -0.77696 -2.91714 1.27966 -2.99518 1.14782 -0.93857 1.27606 -0.86412 -2.95051 1.51221 -1.58990 -2.54493 0.63614 -0.55027 2.63080 -1.32413 1.73644 0.84045 -2.38217 2.94554 -0.27707 -0.93375 -3.05504 1.17039 1.19181 -0.92948 -2.98723 -3.03351 1.12838 -0.92937 -0.01887 -3.14046 3.11131 -0.01028 -3.12508 0.04143 0.02816 -3.08851 1.00295 -1.10953 3.12791 3.09830 0.98581 -1.05993 -1.10377 3.06694 1.02119 -3.10174 0.03847 0.00249 -3.14049 3.09736 -0.04251 -0.00495 3.13837 -1.02146 1.09572 -3.06835 1.12064 -3.04536 -0.92625 -3.10611 -0.98893 1.13018 1.00020 3.04424 -1.12291 3.08921 -1.14994 0.96609 -1.14065 0.90339 3.01942 -0.54781 2.57358 1.54696 -1.61483 -2.68291 0.43849 -0.01621 3.13183 -3.13757 0.01047 -2.11266 -0.00593 2.11424 1.11169 -3.06477 -0.94459 -0.02000 3.13751 3.09741 -0.02826 0.00118 -3.13688 -3.13902 0.00610 0.00375 -3.13845 -3.13954 0.00144 0.02480 -3.13181 -3.12334 0.00324 -0.00663 -3.13318 3.11883 -0.00773 -0.00246 -3.14104 3.13559 -0.00299 0.00003 3.13861 -3.14095 -0.00237 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00003 -0.00003 0.00000 0.00004 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00023 0.00020 0.00016 0.00078 0.00075 0.00071 0.00110 0.00102 0.00107 0.00055 0.00047 0.00052 -0.00107 -0.00110 -0.00048 -0.00051 0.00046 0.00048 0.00054 0.00049 0.00051 0.00056 -0.00005 -0.00003 -0.00003 -0.00007 -0.00005 -0.00005 0.00013 0.00014 0.00014 0.00012 0.00014 0.00013 -0.00045 -0.00038 -0.00055 -0.00042 -0.00034 -0.00051 -0.00039 -0.00031 -0.00048 -0.00029 -0.00044 -0.00032 -0.00046 -0.00029 -0.00044 -0.00011 -0.00001 -0.00009 0.00001 -0.00004 0.00007 -0.00011 -0.00014 -0.00011 -0.00011 -0.00014 -0.00011 -0.00011 -0.00014 -0.00012 -0.00010 -0.00010 -0.00006 -0.00007 0.00006 0.00008 0.00002 0.00005 -0.00041 -0.00051 -0.00045 -0.00036 -0.00046 -0.00040 -0.00038 -0.00048 -0.00042 -0.00019 -0.00022 -0.00005 -0.00008 0.00017 0.00021 0.00003 0.00007 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00003 -0.00002 0.00001 -0.00006 -0.00006 -0.00007 -0.00008 -0.00008 -0.00009 -0.00007 -0.00006 -0.00008 0.00051 0.00052 0.00064 0.00065 0.00054 0.00055 0.00006 0.00000 0.00006 -0.00001 0.00193 0.00168 0.00192 0.00183 0.00157 0.00181 0.00002 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00006 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 0.00002 0.00006 0.00009 -0.00003 -0.00006 -0.00001 -0.00004 0.00000 0.00008 0.00003 0.00010 -0.00002 -0.00009 -0.00002 -0.00009 2.77520 2.78874 2.38877 2.79306 2.79351 2.66854 2.80668 2.80198 2.80752 2.96020 2.91266 2.08089 2.93563 2.08894 2.90393 2.10155 2.09224 2.71886 2.70252 2.91367 2.08986 2.09037 2.68238 2.68253 2.91233 2.11120 2.09285 2.90779 2.08241 2.10475 2.87442 2.09890 2.08888 2.66528 2.87103 2.10225 2.08442 2.08255 2.09922 2.66369 2.06725 2.66567 2.07163 2.67228 2.07199 2.67108 2.07473 2.09203 2.08105 2.09240 2.66821 2.07173 2.06856 2.67403 2.07055 2.66857 2.07121 2.07049 1.91569 2.01830 2.13463 2.11917 2.02364 2.06529 1.94420 1.96680 1.95223 1.88962 1.95330 1.83271 1.86078 1.96425 1.92309 1.84371 1.90405 1.92873 1.89856 1.96190 1.91317 1.88854 1.90357 1.91133 1.88373 2.09764 2.13198 2.05350 1.90604 1.89853 1.92024 1.94101 1.91607 1.88181 2.06917 2.15318 2.06019 1.90240 1.96499 1.90581 1.88831 1.91257 1.88930 1.89881 1.91887 1.95157 1.89665 1.91625 1.88100 1.91345 1.90020 1.93719 1.92932 1.92021 1.86299 2.08717 2.08960 2.10624 2.09406 2.12923 2.05694 1.93464 1.91843 1.84493 1.90765 1.94059 1.91694 1.94648 1.83896 1.91555 1.93606 1.91042 1.91531 2.11869 2.10914 2.05511 2.11573 2.08233 2.08513 2.11190 2.10269 2.06859 2.13245 2.06185 2.08887 1.91534 1.92834 1.93294 1.90905 1.86615 1.91091 2.10801 2.07594 2.09913 2.06364 2.10837 2.11107 2.09655 2.09187 2.09476 2.09866 2.08995 2.09458 2.08333 2.09999 2.09986 1.02073 -1.09009 3.12535 -1.01636 -3.11837 1.10379 -0.96564 1.25312 -2.98486 2.01844 -2.04599 -0.00078 -2.91842 1.24467 -0.80554 0.37917 -1.74092 2.49205 -2.86122 0.29228 0.11389 -3.01580 2.81413 -1.33969 0.70805 -1.08980 1.03956 3.08731 -2.83245 1.35536 -0.74359 1.02051 -1.07486 3.10938 2.86427 0.78916 -1.29949 -1.00745 -3.08256 1.11197 -0.77741 -2.91751 1.27911 -2.99560 1.14748 -0.93908 1.27568 -0.86443 -2.95099 1.51192 -1.59033 -2.54525 0.63568 -0.55056 2.63037 -1.32424 1.73643 0.84035 -2.38216 2.94551 -0.27700 -0.93386 -3.05518 1.17028 1.19171 -0.92962 -2.98735 -3.03362 1.12824 -0.92949 -0.01896 -3.14056 3.11125 -0.01034 -3.12502 0.04152 0.02819 -3.08846 1.00254 -1.11004 3.12746 3.09793 0.98535 -1.06033 -1.10415 3.06645 1.02078 -3.10193 0.03825 0.00245 -3.14056 3.09753 -0.04229 -0.00492 3.13845 -1.02146 1.09572 -3.06832 1.12063 -3.04537 -0.92623 -3.10614 -0.98895 1.13019 1.00015 3.04419 -1.12298 3.08913 -1.15002 0.96600 -1.14071 0.90333 3.01935 -0.54730 2.57410 1.54760 -1.61419 -2.68237 0.43903 -0.01614 3.13183 -3.13751 0.01046 -2.11073 -0.00425 2.11616 1.11351 -3.06319 -0.94279 -0.01998 3.13751 3.09741 -0.02828 0.00121 -3.13688 -3.13896 0.00614 0.00375 -3.13845 -3.13958 0.00140 0.02478 -3.13179 -3.12328 0.00333 -0.00666 -3.13325 3.11882 -0.00777 -0.00246 -3.14096 3.13562 -0.00288 0.00001 3.13852 -3.14097 -0.00246 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.005673 0.001094 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.971107e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 22 23 23 24 25 25 26 26 27 16 17 15 5 7 8 6 11 12 6 10 28 15 29 9 30 31 14 18 13 32 33 19 20 16 34 35 17 36 37 14 38 39 21 22 40 41 42 43 23 44 25 45 26 46 24 47 48 49 50 24 51 52 27 53 27 54 55 1.4686 1.4758 1.2641 1.4781 1.4783 1.4121 1.4852 1.4827 1.4857 1.5665 1.5412 1.1012 1.5535 1.1054 1.5367 1.1121 1.1072 1.4387 1.4301 1.5419 1.1059 1.1062 1.4194 1.4196 1.5411 1.1172 1.1075 1.5387 1.102 1.1138 1.5211 1.1107 1.1054 1.4104 1.5193 1.1125 1.103 1.102 1.1109 1.4096 1.0939 1.4106 1.0963 1.4141 1.0965 1.4135 1.0979 1.107 1.1012 1.1073 1.412 1.0963 1.0946 1.415 1.0957 1.4122 1.096 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 16 5 5 7 6 6 11 3 3 3 6 6 10 4 4 4 5 5 15 3 3 3 9 9 30 3 3 14 7 7 7 13 13 32 5 5 19 4 4 4 16 16 34 4 4 4 17 17 36 9 9 9 14 14 38 8 8 13 2 2 6 1 1 1 11 11 40 1 1 1 12 12 42 8 8 23 10 10 25 10 10 26 14 14 24 15 15 15 48 48 49 18 18 24 21 21 23 19 19 27 20 20 27 25 25 26 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 17 7 8 8 11 12 12 6 10 28 10 28 28 5 15 29 15 29 29 9 30 31 30 31 31 14 18 18 13 32 33 32 33 33 19 20 20 16 34 35 34 35 35 17 36 37 36 37 37 14 38 39 38 39 39 13 21 21 6 22 22 11 40 41 40 41 41 12 42 43 42 43 43 23 44 44 25 45 45 26 46 46 24 47 47 48 49 50 49 50 50 24 51 51 23 52 52 27 53 53 27 54 54 26 55 55 109.7621 115.637 122.3033 121.4197 115.9484 118.3312 111.3924 112.6895 111.8555 108.2652 111.9161 105.0036 106.6178 112.5407 110.1919 105.6409 109.0908 110.5108 108.7717 112.4091 109.6191 108.2043 109.0616 109.5128 107.9315 120.187 122.1529 117.6567 109.2035 108.7775 110.0251 111.2129 109.7833 107.8195 118.5635 123.3612 118.0382 108.9978 112.5862 109.1946 108.1939 109.5822 108.2487 108.793 109.9445 111.8165 108.6706 109.7933 107.7721 109.6266 108.8707 110.9953 110.5415 110.0235 106.7443 119.58 119.7266 120.6833 119.983 121.9986 117.8485 110.848 109.919 105.7074 109.2973 111.1879 109.8321 111.5235 105.3648 109.7538 110.9289 109.4587 109.7393 121.392 120.8422 117.751 121.2234 119.3115 119.465 121.0044 120.4738 118.5217 122.1794 118.1355 119.6841 109.7488 110.4872 110.7396 109.3871 106.9224 109.4808 120.7796 118.9433 120.2708 118.2384 120.8009 120.955 120.1242 119.8525 120.0231 120.2445 119.7455 120.01 119.3646 120.3224 120.3128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 17 17 17 16 16 16 7 7 7 8 8 8 5 5 5 8 8 8 5 5 7 7 11 11 11 12 12 12 6 6 6 12 12 12 6 6 6 11 11 11 3 3 3 10 10 10 28 28 28 3 3 6 6 28 28 4 4 5 5 29 29 3 3 3 30 30 30 31 31 31 3 3 18 18 3 3 14 14 7 7 7 32 32 32 33 33 33 5 5 20 20 5 5 19 19 4 4 4 34 34 34 35 35 35 4 4 4 36 36 36 37 37 37 9 9 38 38 39 39 8 8 13 13 2 2 2 6 6 6 8 8 44 44 10 10 45 45 10 10 46 46 14 14 47 47 18 18 51 51 19 19 53 53 20 20 54 1 1 1 1 1 1 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 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 16 16 16 17 17 17 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 14 14 14 14 18 18 18 18 13 13 13 13 13 13 13 13 13 19 19 19 19 20 20 20 20 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 21 21 21 21 22 22 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 11 40 41 12 42 43 6 10 28 6 10 28 9 30 31 9 30 31 14 18 14 18 5 15 29 5 15 29 16 34 35 16 34 35 17 36 37 17 36 37 4 15 29 4 15 29 4 15 29 19 20 19 20 19 20 2 22 2 22 2 22 13 32 33 13 32 33 13 32 33 13 21 13 21 23 44 23 44 14 38 39 14 38 39 14 38 39 25 45 25 45 26 46 26 46 1 40 41 1 40 41 1 40 41 1 42 43 1 42 43 1 42 43 8 21 8 21 8 21 24 47 24 47 48 49 50 48 49 50 24 51 24 51 27 53 27 53 27 54 27 54 23 52 23 52 21 52 21 52 26 55 26 55 25 55 25 58.4812 -62.4577 179.0684 -58.2316 -178.6686 63.2427 -55.3403 71.7867 -171.0285 115.6033 -117.2698 -0.085 -167.276 71.256 -46.2152 21.6933 -99.7746 142.7541 -163.8747 16.8094 6.5529 -172.763 161.2115 -76.7865 40.5374 -62.4686 59.5333 176.8573 -162.2847 77.6581 -42.6026 58.4751 -61.5822 178.1572 164.1029 45.2075 -74.4633 -57.7298 -176.6252 63.7039 -44.5164 -167.1397 73.319 -171.6112 65.7655 -53.7758 73.1131 -49.5102 -169.0515 86.6434 -91.0945 -145.8138 36.4484 -31.5282 150.7339 -75.867 99.4907 48.1541 -136.4882 168.7672 -15.8752 -53.4998 -175.0411 67.0585 68.2859 -53.2554 -171.1558 -173.8074 64.6513 -53.2491 -1.0811 -179.9349 178.265 -0.5887 -179.054 2.3738 1.6136 -176.9586 57.4648 -63.5715 179.2161 177.5193 56.483 -60.7294 -63.2413 175.7224 58.51 -177.7165 2.204 0.1429 -179.9366 177.4655 -2.4354 -0.2835 179.8156 -58.5253 62.7804 -175.8037 64.2079 -174.4864 -53.0704 -177.967 -56.6613 64.7547 57.3075 174.4222 -64.338 176.9985 -65.8868 55.353 -65.3543 51.7605 173.0003 -31.3871 147.4555 88.6344 -92.523 -153.7192 25.1234 -0.9286 179.4409 -179.7695 0.6 -121.0467 -0.34 121.137 63.695 -175.5982 -54.1213 -1.1462 179.7662 177.4686 -1.619 0.0676 -179.7299 -179.8528 0.3497 0.2147 -179.8201 -179.8825 0.0827 1.4208 -179.4393 -178.9542 0.1857 -0.3797 -179.5182 178.6958 -0.4427 -0.1412 -179.9683 179.6559 -0.1711 0.002 179.8291 -179.9631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.00000 0.00008 0.00002 0.00121 -0.00027 0.03016 0.01512 0.02326 -0.02602 0.00185 0.04387 -0.00450 0.01231 -0.04493 0.00559 0.04842 0.01422 0.00582 -0.04615 -0.00298 -0.00044 0.07976 -0.03188 0.00772 -0.01651 0.03933 -0.07755 0.09097 0.03604 0.02193 -0.00845 -0.07515 0.05646 0.00528 -0.02152 -0.03500 0.05604 0.00299 0.08628 -0.02518 -0.02001 -0.02044 -0.02490 0.03538 0.04071 0.02287 0.03393 -0.07128 0.05817 0.02057 0.07751 -0.04824 0.00627 0.07313 0.04451 -0.03402 0.03105 0.01513 0.10912 -0.00794 0.01366 -0.02473 -0.01172 -0.00735 0.01636 0.00086 0.00210 -0.00521 0.00100 -0.00052 0.00190 0.00405 0.00060 0.00062 -0.00031 -0.00117 0.00053 0.00005 -0.02884 0.02755 -0.00844 0.00371 0.01472 0.00139 0.00496 -0.01874 -0.00298 0.02237 0.00543 -0.01410 0.00940 -0.01803 -0.03091 -0.01721 -0.02645 0.00141 -0.00206 0.01180 -0.00119 0.00033 0.01974 -0.00274 -0.00117 0.00431 -0.00097 0.00223 0.01315 -0.02347 0.02314 -0.01243 -0.02091 -0.01259 0.00242 -0.07277 -0.04694 -0.00935 0.00222 -0.06877 0.00646 -0.00875 -0.04428 0.05043 -0.02337 -0.02084 0.02681 0.03116 -0.10394 -0.02180 -0.01013 0.03439 0.06117 -0.00424 -0.00716 -0.03553 -0.06170 0.01843 0.02085 -0.01586 0.02178 0.00684 -0.01443 -0.01549 -0.00800 0.02864 -0.00103 0.00051 -0.02812 0.00906 -0.01702 0.02186 0.05548 -0.05375 -0.02607 -0.01824 0.08365 -0.01857 0.02062 -0.02841 0.03665 -0.00369 0.03740 -0.01438 -0.02182 0.00888 -0.00126 -0.03265 -0.01632 0.00091 -0.02081 0.04044 0.02277 -0.03053 -0.00291 0.01319 0.03414 0.02527 0.00145 0.04167 0.01166 -0.02925 0.00007 0.03364 -0.02822 0.03332 0.01825 0.01097 -0.04593 0.01860 0.02603 -0.02810 0.03154 0.03246 0.03513 -0.08119 -0.02457 0.04221 -0.04184 -0.09244 -0.01431 0.04276 0.00921 0.03590 -0.02686 0.05561 0.01536 0.00095 -0.03037 -0.04392 0.08969 0.03322 0.02134 -0.08149 0.03292 -0.00083 0.05533 -0.01115 -0.01558 0.09046 0.03875 0.11601 -0.05666 0.01112 0.00728 -0.03387 -0.08726 -0.02143 0.05217 -0.00814 0.03174 0.04896 -0.02815 0.01185 0.05510 0.02876 -0.14140 -0.19868 -0.05859 0.33708 0.02295 -0.10600 -0.09421 0.36513 0.43538 0.70096 -0.01923 -0.03028 -0.03819 -0.26612 0.10092 -0.03421 -0.50837 -0.29371 0.06314 0.15717 -0.33601 0.25374 -0.11869 -0.08761 -0.40743 -0.28959 0.13728 -0.11658 0.07361 0.38377 0.07373 -0.09861 -0.27218 0.07176 0.49099 -0.00820 -0.08798 0.00952 0.05591 0.01378 0.01310 -0.00689 0.00089 0.00644 0.00942 0.00176 -0.00091 0.00087 0.00184 -0.00170 0.00275 -0.00537 -0.00076 -0.00004 0.00000 -0.00040 0.00034 0.00398 0.00271 -0.00081 0.01301 0.00141 0.00024 -0.00034 0.00001 0.00090 -0.00003 0.00000 0.00010 0.00002 -0.00039 0.00138 -0.00018 -0.00002 0.00029 0.00003 -0.00004 0.00014 -0.00090 0.00003 0.00231 0.00282 0.00022 -0.00062 -0.00035 -0.00055 -0.00007 -0.00006 0.00012 0.00009 0.00003 0.00013 0.00004 0.00414 0.00003 -0.00509 0.00067 -0.00764 -0.00144 0.00003 0.00191 -0.00035 -0.00307 0.00035 -0.00072 0.00614 -0.00176 -0.00654 -0.00333 0.00141 0.00401 -0.00197 -0.00007 -0.00641 0.00945 -0.00316 -0.00688 0.02157 -0.04043 0.04771 0.01414 0.01417 0.00308 -0.04680 0.02100 0.00229 -0.00195 -0.02670 0.01987 0.01168 0.07746 -0.02278 -0.01674 -0.02406 -0.02328 0.02831 0.02888 0.01496 0.03460 -0.06495 0.04967 0.01524 0.07587 -0.03710 0.00481 0.06893 0.04624 -0.03205 0.02787 0.01286 0.10569 0.00096 0.01375 -0.02523 -0.01521 -0.00961 0.02029 -0.00066 0.00875 -0.00332 0.00100 -0.00019 0.00238 0.01041 0.02476 0.00602 -0.01216 -0.00746 0.00663 0.01633 -0.30105 0.18042 -0.04718 -0.08206 0.26401 0.03313 0.23878 -0.38941 -0.03310 0.20820 0.05583 -0.11079 0.15672 -0.33385 -0.21915 -0.34227 -0.49688 -0.01009 -0.19519 0.11993 -0.06622 0.16654 0.16113 0.22265 0.08812 0.07487 0.06697 -0.04791 0.28709 -0.20526 0.07502 -0.05802 -0.16172 -0.09614 -0.09101 -0.49466 -0.31683 -0.22670 0.09628 -0.43543 -0.17806 -0.16593 -0.42631 0.42928 -0.08690 -0.02442 0.12840 0.23416 -0.49641 -0.06697 -0.20496 0.37171 0.29915 0.52703 -0.10540 -0.20709 -0.34453 -0.12988 0.30694 -0.05839 0.20897 0.10206 -0.44880 0.11251 0.42738 -0.18066 0.67724 0.74564 -0.67434 -0.14079 -0.89179 -0.19522 1.89002 -0.86037 -0.43343 0.05017 1.29102 -0.14498 0.26397 -0.51765 0.60617 -0.07405 0.43812 -0.19107 -0.13619 0.04385 -0.12340 -0.32070 -0.41847 -0.05362 -0.11191 0.21213 -0.01591 -0.20932 0.29046 0.21531 0.43191 0.11376 0.01187 0.47975 0.21812 -0.43916 0.04815 -0.28148 -0.83347 0.19654 0.49298 0.67800 -0.54184 -0.22141 0.19047 -0.85993 1.04296 1.69573 0.45305 -1.78858 -1.94027 0.91223 0.06211 -0.62621 -0.03823 0.62795 0.09190 0.30265 -0.27563 0.60998 0.07506 0.03684 0.14184 -0.16377 0.72339 -0.04414 0.22310 -0.36972 0.05237 0.16784 -0.04555 0.06350 -0.09062 -0.50619 -0.29354 -0.85666 0.31157 -0.20224 -0.25220 0.07480 0.11365 0.18345 0.03744 0.13262 -0.29845 0.42735 0.16114 -0.12240 -0.08886 -0.02390 0.15471 0.51422 0.15702 -0.66278 -0.00699 0.31457 0.26164 -1.07808 -1.12886 -2.13344 -0.07770 -0.22285 0.28657 0.52248 -0.32728 0.12989 1.50126 1.13153 -0.18307 -0.52752 0.99360 -1.23664 0.44775 0.19580 1.84150 1.14578 -0.51209 0.05359 -0.18693 -1.48917 -0.29107 0.05323 0.84712 -0.19765 -1.44030 -0.10389 0.19378 -0.04206 -0.16899 -0.06732 -0.06390 0.06855 0.00703 -0.05406 -0.09064 -0.01851 0.00871 -0.01627 -0.01504 0.01823 -0.02176 0.03599 -0.00917 -0.01866 0.01247 0.00443 -0.00233 -0.07734 -0.06191 0.02722 -0.04147 0.00388 -0.00289 -0.00517 0.00046 0.00161 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 0.0497 1.7900 -3.9543 4.3408 -170.3319 -153.8989 -153.1379 5.3714 -10.3800 0.2014 -11.2090 5.2240 5.9850 5.3714 -10.3800 0.2014 -23.4171 62.4563 5.2185 -68.0969 30.7558 -37.4448 -37.1876 1.1371 -18.0308 2.9534 -4812.5171 -5607.2145 -1861.1984 149.6320 -253.6088 -15.7819 373.3898 -133.8580 298.1979 -1780.6364 -1098.7839 -1250.6585 168.3202 -74.9903 -37.0285 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.25829999999974 AuxInfo=1/0/N:22,27,25,26,24,23,9,21,19,20,13,18,7,11,12,16,17,15,14,10,8,6,5,4,3,2,1/E:(3,4)(9,10)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,18.3,19.3,20.3,21.3,26.1/rA:55OO1NNCCCC3CC3CCCC3C3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s5;s4;s4;s9;s8s13;s2s6;s1s11;s1s12;s8;s10;s10;s14;s15;s18;s21s23;s19;s20;s25s26;s5;s6;s7;s7;s9;s9;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s19;s20;s21;s22;s22;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2222853 0.1794600 0.1289244 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= 312 313 313 314 314 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 23871 NPrTT= 120946 LenC2= 21208 LenP2D= 65627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.76D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 312 313 314 315 316 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1151.16379884087 -1151.25058057241 -0.086781731540 -1151.48863485494 -0.238054282528 -1150.49723766142 0.991397193516 -1151.48715386341 -0.989916201984 -1151.60039768088 -0.113243817479 -1151.60098923584 -0.000591554950 -1151.60134042423 -0.000351188398 -1151.60136481055 -0.000024386316 -1151.60171073744 -0.000345926895 -1151.60172338194 -0.000012644498 -1151.60171891804 0.000004463898 -1151.60172444525 -0.000005527203 -1151.60172461142 -0.000000166174 -1151.60172461375 -0.000000002332 -1151.60172461413 -0.000000000374 -1151.60172461418 -0.000000000048 -1151.60172461409 0.000000000087 -1151.60172461 18 1.146680637958e+03 -7.902387371740e+03 2.993062391106e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341400 IEndB= 341400 NGot= 939524096 MDV= 939305939 LenX= 939305939 LenY= 939199222 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. 1.95577931e-02 7.04239033e-01 -1.55573319e+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 8 8 7 7 6 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 1 1 1 0.015700591 -0.006590961 0.010125398 0.002867353 -0.003515656 0.078656509 0.019840425 -0.013982509 -0.000014358 0.009260608 0.008574769 0.006611523 -0.007014440 0.003207960 0.009087775 -0.008074220 -0.009911564 -0.011673881 -0.002192050 0.005846462 -0.003811953 -0.002180270 0.009895613 -0.008785875 -0.002299107 0.002790108 -0.005772570 0.004258607 -0.007941472 0.014176033 -0.004712383 -0.006311366 -0.006861870 -0.007580614 -0.004725398 0.003714992 -0.000435917 -0.005799227 -0.009122835 0.001149136 0.000186998 -0.002919630 -0.005287137 0.002658612 -0.073345904 0.010346537 0.004579190 -0.002358495 -0.002363799 0.000368515 0.009622334 0.001296265 0.004787090 0.003429333 -0.000062456 0.000000944 0.004469130 0.001744914 -0.003914229 -0.008954989 -0.001865098 -0.003263579 0.003535331 0.009117844 0.017523998 -0.000407604 0.000745716 0.004020006 0.010057273 -0.005790510 -0.010021966 0.004582013 -0.003128005 0.007806516 0.007689726 -0.000789266 0.000519108 -0.009934306 -0.003756354 0.010183562 -0.001371387 0.003889559 0.003318371 -0.022544098 0.000139081 -0.000312393 0.009664655 -0.002640217 0.002246301 0.001845600 -0.001205274 -0.011740788 0.003793359 0.002201833 -0.000810867 -0.000767622 0.001862778 0.000366015 0.001470066 0.000715499 -0.000289558 0.002892464 -0.001435704 -0.000382208 0.000477919 0.005370941 -0.001885668 -0.001757363 0.000953810 -0.002656221 -0.003607847 0.000636829 0.000913068 -0.002161135 0.000820686 0.000140666 0.001652143 -0.003055489 0.001009651 -0.006273491 -0.001115584 0.002504649 -0.006911174 -0.007707055 0.001203976 0.000386037 -0.006290428 -0.000535938 -0.001075869 -0.003694033 0.000145927 0.003285966 0.001196858 -0.001888131 0.003493056 -0.000193103 0.005596533 -0.000893252 -0.001342596 -0.003783333 -0.003405307 -0.003411051 -0.001868475 -0.002976176 0.000357900 -0.000349522 0.003193598 0.002243671 -0.004463116 -0.005791740 -0.000459394 0.001316971 0.004431130 -0.003282472 -0.004020289 0.004127954 -0.001163928 0.003193914 0.003045094 -0.000502440 0.001351512 -0.004773688 -0.001687047 0.004707432 -0.001241995 0.078656509 0.010147756 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1151.62555327477 -1151.62556500987 -0.000011735102 -1151.62556489299 0.000000116879 -1151.62556505188 -0.000000158884 -1151.62556506454 -0.000000012667 -1151.62556506687 -0.000000002326 -1151.62556506706 -0.000000000189 -1151.62556506706 0.000000000003 -1151.62556507 8 1.145757119025e+03 -7.870562756150e+03 2.977688687433e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341400 IEndB= 341400 NGot= 939524096 MDV= 939305939 LenX= 939305939 LenY= 939199222 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.759655 -18.758514 -14.012378 -14.009891 -9.990367 -9.946666 -9.945759 -9.943629 -9.937841 -9.934776 -9.934085 -9.925799 -9.921609 -9.917939 -9.913617 -9.913311 -9.912076 -9.911294 -9.909081 -9.905225 -9.898637 -9.897541 -9.896493 -9.892457 -9.890312 -9.889045 -9.883619 -0.954604 -0.932413 -0.869041 -0.845428 -0.784426 -0.759613 -0.731361 -0.712585 -0.701809 -0.689947 -0.680860 -0.672659 -0.667198 -0.653662 -0.625356 -0.593460 -0.589551 -0.573284 -0.563328 -0.549422 -0.543901 -0.517208 -0.514633 -0.489112 -0.485401 -0.470160 -0.466950 -0.452887 -0.438951 -0.430238 -0.424679 -0.422554 -0.421359 -0.415869 -0.411690 -0.403947 -0.398137 -0.392412 -0.388916 -0.382711 -0.378464 -0.374727 -0.369968 -0.367770 -0.365980 -0.361063 -0.356667 -0.349042 -0.343061 -0.339314 -0.331202 -0.325992 -0.323951 -0.320376 -0.312324 -0.309494 -0.307310 -0.305273 -0.296209 -0.294672 -0.284481 -0.275746 -0.257530 -0.245002 -0.232556 -0.228612 -0.218218 -0.207090 -0.204823 -0.170818 -0.153409 -0.074663 -0.045574 -0.042966 -0.024686 -0.009479 0.047395 0.052913 0.070462 0.075691 0.079953 0.084029 0.089118 0.091952 0.100036 0.102873 0.103934 0.110974 0.116554 0.117744 0.121130 0.126495 0.129385 0.133608 0.135743 0.140032 0.143758 0.144042 0.147668 0.149331 0.150734 0.156456 0.160630 0.164086 0.164457 0.168982 0.171804 0.179214 0.180440 0.182612 0.186397 0.194936 0.197537 0.202043 0.204941 0.210935 0.212442 0.215384 0.218840 0.225059 0.229377 0.230354 0.233560 0.237817 0.244018 0.256260 0.256990 0.260977 0.266207 0.271368 0.272720 0.282092 0.285189 0.293369 0.297276 0.299415 0.304913 0.308519 0.314498 0.320132 0.325319 0.331340 0.338391 0.340284 0.349957 0.351583 0.356166 0.357323 0.360347 0.365074 0.366235 0.370933 0.376087 0.377417 0.384109 0.389064 0.393893 0.395845 0.397153 0.402810 0.404376 0.407615 0.417582 0.419698 0.425489 0.430398 0.430735 0.443873 0.446168 0.449321 0.454552 0.460591 0.461888 0.466250 0.482472 0.484485 0.495000 0.500829 0.508421 0.514563 0.515913 0.528576 0.531673 0.538483 0.546874 0.564025 0.571128 0.576107 0.589784 0.596633 0.603326 0.615772 0.621639 0.629365 0.639299 0.647436 0.657274 0.663047 0.670329 0.700382 0.703890 0.720977 0.725526 0.738589 0.748378 0.762169 0.781997 0.802714 0.816267 0.824500 0.832166 0.849412 0.869326 0.881289 0.897229 0.902029 0.914281 0.923255 0.926798 0.928108 0.938861 0.942506 0.957586 0.958523 0.976071 0.981710 0.987022 1.001930 1.010136 1.014172 1.028833 1.036562 1.046356 1.061571 1.069637 1.079502 1.090111 1.097266 1.105407 1.116825 1.117699 1.125940 1.131236 1.143116 1.149585 1.155530 1.164421 1.175435 1.181250 1.208126 1.215791 1.224625 1.228183 1.238458 1.253179 1.275546 1.287853 1.309708 1.324854 1.353971 1.357631 1.390917 1.398709 1.448667 1.482658 1.517213 1.522126 1.527727 1.569226 1.640550 1.719977 1.763365 22.323844 22.353302 22.443327 22.504523 22.535852 22.550172 22.556986 22.564259 22.583845 22.599554 22.607893 22.623009 22.630484 22.646719 22.657069 22.667312 22.682630 22.687116 22.697933 22.718744 22.732824 22.779327 22.804311 31.549890 31.605363 41.526469 41.565815 29.116676 29.118252 22.046413 22.048551 15.956246 15.956736 15.956598 15.958316 15.955835 15.958176 15.957348 15.957560 15.954728 15.956646 15.954601 15.955039 15.955980 15.955685 15.954376 15.954163 15.957256 15.954617 15.956742 15.955755 15.954684 15.954342 15.955882 2.602409 2.387040 1.748083 1.878833 1.486415 1.517414 1.446603 1.561267 1.494743 1.570647 1.597400 1.596177 1.542558 1.614238 1.609373 1.579207 1.561586 1.569249 1.451246 1.478322 1.449833 1.453133 1.419425 1.422870 1.325791 1.100736 1.214712 1.257885 1.272126 1.186094 1.282766 1.222929 1.393315 1.247007 1.194230 1.181792 1.401723 1.274412 1.340892 1.377374 1.220389 1.217802 1.268529 1.338549 1.312486 1.411509 1.372437 1.332042 1.417309 1.387509 1.283801 1.059010 1.320343 1.353798 1.410156 1.331140 1.481419 1.560534 1.441379 1.092943 1.431429 1.458647 2.005726 1.282241 1.158529 1.210550 2.174742 1.192531 2.214863 1.912423 1.594737 2.015844 1.439267 1.457689 1.370232 1.545612 1.788688 1.230203 1.259663 1.210819 1.483408 1.417935 1.203920 1.293843 1.522921 1.332268 1.431284 1.343171 1.295022 1.341484 1.259681 1.226298 1.377495 1.185951 1.322878 1.201167 1.234709 1.233459 1.496071 1.419361 1.419141 1.270368 1.332279 1.378186 1.406055 1.287769 1.311546 1.356076 1.388426 1.392529 1.292420 1.438371 1.543745 1.313175 1.461689 1.428363 1.432942 1.510726 1.448255 1.289477 1.502586 1.443077 1.468520 1.454027 1.389404 1.350330 1.458491 1.484659 1.773968 1.440122 1.318901 1.511270 1.408033 1.553390 1.321819 1.681430 1.688746 1.718449 1.560195 1.751715 1.727212 1.616653 1.599166 1.612068 1.970717 1.590245 2.118857 1.626494 1.464433 1.733766 1.982950 1.816590 1.831113 2.086640 2.448828 2.067770 1.972854 2.135280 1.828850 1.972298 1.832742 1.852928 2.170433 2.123403 1.747586 2.081422 2.314774 2.090292 2.205476 2.290323 2.108808 2.262648 2.119040 1.978995 2.222656 1.797659 1.915487 1.946978 2.128751 2.048254 2.011156 2.062460 1.973977 2.125818 1.920023 2.217585 1.989055 2.116891 2.151979 2.011958 2.351774 2.387379 2.809718 2.394472 2.848226 2.512856 2.012747 2.030103 1.995531 2.351915 2.366799 2.370241 2.548271 2.590195 2.335857 2.489416 2.422897 2.419296 2.390015 2.393889 2.577183 2.745781 2.723244 2.808245 2.868475 2.849846 2.914788 2.946407 2.797317 2.915954 2.865512 2.900925 2.984700 2.875328 2.806644 2.980342 2.866541 2.946634 3.020300 3.026989 2.947278 2.899226 2.818202 2.887545 2.843529 2.788484 2.823728 2.666877 2.658938 2.668674 2.820683 2.817229 2.790287 2.727560 2.765048 2.702944 2.764908 2.691437 2.579207 2.764424 2.751797 2.799420 2.713038 2.800181 2.771335 2.772424 2.779540 3.117482 2.839739 2.776927 2.891519 2.852941 2.801689 2.998843 3.102247 3.193943 3.071529 3.049542 3.822905 4.233342 5.140010 5.184070 57.410082 57.408094 57.412874 57.406102 57.411535 57.407423 57.409089 57.411958 57.408652 57.379650 57.403913 57.382071 57.402159 57.400143 57.400453 57.391490 57.382805 57.395642 57.395797 57.393639 57.398164 57.382370 57.382843 80.070327 80.069624 105.847044 105.841876 1.145757119025D+03 PT33046.199S 2018-01-29T06:19:21.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13234 0.85942 0.94568 0.88228 1.07384 1.31633 1.04422 0.28106 0.46905 0.22536 1.13244 0.85918 0.97348 0.84384 1.06026 1.24961 1.09778 0.36952 0.40216 0.18392 1.15923 0.83092 0.81264 0.79594 1.10542 1.00599 0.94014 0.29529 0.16446 0.05974 1.15950 0.83070 0.83240 0.82220 0.97479 0.99849 1.00642 0.13646 0.22063 0.13384 1.17432 0.81384 0.71558 0.74441 0.83658 0.83611 0.92511 0.07081 0.05292 0.20985 1.17438 0.81388 0.72782 0.63216 0.86404 0.81226 0.91609 0.03800 0.00502 0.16029 1.17430 0.81414 0.72853 0.65738 0.92150 0.92409 0.78850 0.11819 0.15809 0.06089 1.17436 0.81383 0.76200 0.34876 0.81917 0.86215 0.90485 0.15772 -0.05150 -0.04382 1.17424 0.81420 0.71959 0.64689 0.89528 0.87850 0.90094 0.15425 0.09707 0.17668 1.17437 0.81378 0.75537 0.37079 0.78621 0.88721 0.92441 0.16034 -0.13415 -0.31861 1.17432 0.81415 0.73250 0.62104 0.80400 0.90469 0.92761 0.08019 0.10340 0.18143 1.17428 0.81411 0.72910 0.64991 0.95752 0.88993 0.79960 0.19396 0.07520 0.08360 1.17422 0.81418 0.72255 0.64135 0.92663 0.88996 0.87305 0.24442 0.15199 0.11061 1.17429 0.81392 0.74981 0.37314 0.83072 0.88739 0.90318 0.12319 -0.12687 -0.06369 1.17460 0.81369 0.79395 0.34384 0.73360 0.86681 0.87399 0.12148 0.06823 0.00866 1.17438 0.81413 0.74579 0.60569 0.96616 0.88121 0.75311 0.20049 0.10883 0.07873 1.17438 0.81412 0.74502 0.61286 0.74824 0.91494 0.93701 0.08196 0.12323 0.19772 1.17427 0.81404 0.74649 0.50459 0.83662 0.91459 0.90579 0.23808 0.15311 0.06811 1.17436 0.81397 0.75307 0.54638 0.78360 0.90719 0.94068 0.21613 0.10129 0.22516 1.17433 0.81394 0.75061 0.52966 0.79170 0.91646 0.93015 0.22837 0.10332 0.11819 1.17435 0.81399 0.75097 0.55734 0.80459 0.90296 0.92532 0.21427 0.19767 0.08044 1.17416 0.81419 0.72679 0.72168 0.92232 0.90264 0.93237 0.21116 0.18174 0.24661 1.17437 0.81408 0.75287 0.53017 0.79646 0.89478 0.93340 0.18099 0.03987 0.16243 1.17433 0.81415 0.74993 0.51165 0.82009 0.90064 0.91790 0.23459 0.09719 0.04975 1.17439 0.81409 0.75550 0.51904 0.77434 0.91330 0.93376 0.22175 0.09113 0.03438 1.17437 0.81407 0.75324 0.52871 0.77585 0.90495 0.94373 0.21427 0.03798 0.13632 1.17438 0.81413 0.75485 0.52872 0.78123 0.92118 0.91968 0.23130 0.14472 -0.02586 0.50523 0.26338 0.51349 0.24848 0.50759 0.24663 0.51994 0.29705 0.51447 0.28573 0.51074 0.26499 0.51233 0.27589 0.51368 0.28558 0.51260 0.23451 0.50674 0.24434 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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 53 H 1S 2S 54 H 1S 2S 55 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13243 0.85935 0.95005 0.90150 1.09709 1.29153 1.01222 0.31735 0.46714 0.21544 1.13254 0.85912 0.97562 0.87486 1.15951 1.14275 1.06210 0.40190 0.39489 0.21654 1.15908 0.83112 0.80168 0.75302 1.13918 1.01072 0.94022 0.32098 0.16818 0.04534 1.15934 0.83092 0.82137 0.77442 1.03519 0.99177 0.99235 0.17339 0.21894 0.11112 1.17430 0.81386 0.71846 0.71426 0.84212 0.81842 0.95038 0.07639 0.02225 0.19380 1.17436 0.81392 0.72521 0.65115 0.87343 0.80254 0.92132 0.05356 0.01505 0.16085 1.17428 0.81418 0.72887 0.64730 0.92931 0.93610 0.77848 0.12220 0.15677 0.08801 1.17438 0.81390 0.76015 0.36678 0.80830 0.86848 0.89623 0.14751 -0.05545 -0.03829 1.17426 0.81422 0.72033 0.64671 0.90204 0.86429 0.90233 0.16853 0.08234 0.17328 1.17441 0.81387 0.75410 0.40417 0.84917 0.85537 0.87274 -0.03066 -0.06970 -0.16084 1.17432 0.81418 0.73403 0.61117 0.83022 0.89764 0.90979 0.11733 0.08940 0.17158 1.17429 0.81414 0.73212 0.63734 0.96683 0.87942 0.80274 0.21085 0.05992 0.08553 1.17425 0.81419 0.72136 0.65850 0.92526 0.88774 0.86639 0.23937 0.15645 0.10561 1.17432 0.81395 0.74755 0.39515 0.83151 0.87905 0.89132 0.14365 -0.15827 -0.06764 1.17470 0.81380 0.79232 0.36919 0.80484 0.77442 0.84966 0.07982 0.09933 -0.00108 1.17441 0.81412 0.74350 0.61903 0.96924 0.86747 0.74847 0.20009 0.09639 0.08184 1.17441 0.81411 0.74408 0.62463 0.77077 0.89621 0.91852 0.10233 0.10849 0.18147 1.17430 0.81408 0.74544 0.51386 0.83190 0.91564 0.89289 0.24932 0.14219 0.07736 1.17439 0.81400 0.75378 0.56392 0.84472 0.87772 0.88898 0.14214 0.11772 0.21793 1.17436 0.81399 0.74980 0.55264 0.86290 0.87896 0.87881 0.21700 0.11128 0.16545 1.17439 0.81402 0.75093 0.56914 0.79442 0.90406 0.91452 0.22112 0.19449 0.09042 1.17420 0.81422 0.72498 0.73629 0.89609 0.91093 0.93121 0.18383 0.19301 0.25568 1.17441 0.81410 0.75272 0.54451 0.78604 0.89543 0.92252 0.20197 0.01558 0.15616 1.17436 0.81419 0.74861 0.52410 0.81515 0.90002 0.90556 0.24321 0.09170 0.05949 1.17442 0.81412 0.75515 0.53073 0.85597 0.87182 0.87662 0.19369 0.08179 0.08336 1.17441 0.81411 0.75308 0.53802 0.84605 0.87277 0.88802 0.09473 0.10993 0.17168 1.17442 0.81416 0.75519 0.54149 0.84682 0.88545 0.87024 0.13030 0.16961 0.05539 0.51421 0.22403 0.52052 0.25930 0.51447 0.27162 0.51768 0.23656 0.51362 0.28352 0.51226 0.26254 0.51109 0.28571 0.51400 0.28596 0.51484 0.22767 0.51020 0.26409 0.51096 0.27849 0.51427 0.25938 0.51155 0.30337 0.51550 0.27036 0.51524 0.26570 0.51149 0.28178 0.51935 0.26428 0.51632 0.25437 0.51918 0.26039 0.51720 0.25582 0.50387 0.24585 0.50539 0.23692 0.50548 0.24925 0.51701 0.26196 0.51639 0.25950 0.51580 0.25630 0.51653 0.25743 0.51571 0.25349 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O N N C 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 H H H -0.244082 -0.219844 -0.169534 -0.108810 -0.324246 -0.191377 -0.375487 0.258009 -0.448329 0.537367 -0.349660 -0.363196 -0.549112 0.349412 0.243001 -0.314558 -0.335018 -0.356976 -0.395293 -0.405203 -0.427509 -0.820432 -0.263450 -0.276387 -0.237645 -0.262800 -0.243065 0.261762 0.220178 0.213912 0.245755 0.202866 0.225203 0.203203 0.200040 0.257486 0.225711 0.210543 0.226347 0.185085 0.214135 0.219066 0.206731 0.216367 0.229304 0.220433 0.226984 0.250274 0.257686 0.245269 0.221035 0.224112 0.227897 0.226038 0.230801 0.00000 1.15159775e-01 6.76165928e-01 -1.75059931e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2927 1.7186 -4.4496 4.7789 -163.3140 -159.7391 -155.0427 4.2955 -11.9072 -2.9404 -3.9487 -0.3738 4.3226 4.2955 -11.9072 -2.9404 -16.8967 49.0704 4.6212 -73.8918 54.8258 -24.2891 -23.8140 -9.1264 -39.3177 -3.7423 -4801.4156 -5780.5283 -1896.7249 180.0485 -167.6034 106.6440 338.8090 -98.5818 360.2802 -1743.6134 -1092.5785 -1254.8213 211.9961 -69.3174 9.3014 0 -1151.6255651 8.226E-9 9.058E-6 -2.9357772,-0.2779432,3.2137203,3.1936216,-8.8527435,-2.1861413 C01 [X(C23H28N2O2)] 0.1151598 0.6761659 -1.7505993 @ -0.000000398 -0.000006732 -0.000006026 -0.000003305 0.000003852 -0.000012204 0.000015125 0.000006866 -0.000003989 -0.000005291 -0.000004756 -0.000001549 -0.000009777 -0.000012329 0.000015120 -0.000005713 0.000012876 -0.000004511 -0.000026000 -0.000004942 0.000002117 0.000000894 -0.000000411 0.000011635 0.000011739 0.000013328 0.000002614 -0.000006209 0.000002713 -0.000010508 0.000015333 0.000002371 -0.000010293 -0.000002923 -0.000003707 0.000000615 -0.000000829 0.000005508 -0.000004558 -0.000001507 -0.000003571 -0.000009558 0.000002100 0.000005636 0.000010121 -0.000007738 0.000014722 -0.000018202 0.000011578 -0.000005734 -0.000015273 0.000006829 -0.000010847 -0.000009845 -0.000004569 -0.000001996 0.000015619 -0.000010363 0.000008894 0.000013288 0.000008958 -0.000002159 -0.000006107 0.000015670 -0.000023737 0.000010786 0.000005705 -0.000009848 -0.000005845 0.000000912 -0.000012156 -0.000009770 0.000002121 -0.000003654 0.000021140 -0.000006220 0.000008619 0.000016832 -0.000002989 -0.000006969 0.000016066 0.000001345 -0.000010841 0.000009361 -0.000002633 -0.000008324 0.000009397 0.000010103 0.000006188 0.000003273 -0.000002572 0.000013505 -0.000006721 -0.000003618 0.000011439 -0.000005748 -0.000003203 0.000002253 0.000000882 -0.000003635 0.000002046 -0.000006548 -0.000000820 0.000006047 -0.000006633 0.000006077 -0.000003757 -0.000007260 0.000004369 -0.000004716 -0.000005334 -0.000002818 0.000005471 -0.000008465 -0.000001778 -0.000000040 -0.000009181 0.000004137 0.000003593 -0.000009958 0.000002232 0.000006653 -0.000013992 0.000007790 -0.000008405 -0.000014156 0.000002908 -0.000002408 -0.000011780 0.000004213 -0.000006592 0.000004066 0.000001528 -0.000004269 0.000008807 -0.000003114 0.000008998 0.000007226 0.000002284 -0.000002926 -0.000012045 -0.000012630 0.000015531 0.000015690 -0.000000679 0.000002414 0.000008263 -0.000011079 0.000012153 -0.000004821 0.000006957 -0.000013254 -0.000001728 0.000009062 -0.000011733 -0.000008650 -0.000002602 -0.000003023 0.000016433 -0.000008410 0.000008604 0.000017619 -0.000006544 0.000003556 0.000024290 336.25829999999974 AuxInfo=1/0/N:22,27,25,26,24,23,9,21,19,20,13,18,7,11,12,16,17,15,14,10,8,6,5,4,3,2,1/E:(3,4)(9,10)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,18.3,19.3,20.3,21.3,26.1/rA:55OO1NNCCCC3CC3CCCC3C3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s5;s4;s4;s9;s8s13;s2s6;s1s11;s1s12;s8;s10;s10;s14;s15;s18;s21s23;s19;s20;s25s26;s5;s6;s7;s7;s9;s9;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s19;s20;s21;s22;s22;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000246949 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C23H28N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.25829999999974 0 1 AuxInfo=1/0/N:22,27,25,26,24,23,9,21,19,20,13,18,7,11,12,16,17,15,14,10,8,6,5,4,3,2,1/E:(3,4)(9,10)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,18.3,19.3,20.3,21.3,26.1/rA:55OO1NNCCCC3CC3CCCC3C3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s5;s4;s4;s9;s8s13;s2s6;s1s11;s1s12;s8;s10;s10;s14;s15;s18;s21s23;s19;s20;s25s26;s5;s6;s7;s7;s9;s9;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s19;s20;s21;s22;s22;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31342.inp" -scrdir="/scratch/" chk=000246949-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000246949 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 16 16 14 14 12 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 1 1 1 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000259 0.000065 0.072846 0.023346 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.810409e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2595.4914137018 326 760 326 98 98 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 55 55 55 1.00e+00 60 F C23H28N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.25829999999974 AuxInfo=1/0/N:22,27,25,26,24,23,9,21,19,20,13,18,7,11,12,16,17,15,14,10,8,6,5,4,3,2,1/E:(3,4)(9,10)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,18.3,19.3,20.3,21.3,26.1/rA:55OO1NNCCCC3CC3CCCC3C3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s5;s4;s4;s9;s8s13;s2s6;s1s11;s1s12;s8;s10;s10;s14;s15;s18;s21s23;s19;s20;s25s26;s5;s6;s7;s7;s9;s9;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s19;s20;s21;s22;s22;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2222853 0.1794600 0.1289244 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= 23871 NPrTT= 120946 LenC2= 21208 LenP2D= 65627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.76D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 312 312 312 313 314 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1151.19698503273 -1151.34339293543 -0.146407902707 -1151.46389313693 -0.120500201500 -1150.59881678045 0.865076356482 -1151.54292110929 -0.944104328839 -1151.62057856906 -0.077657459768 -1151.62463304491 -0.004054475855 -1151.62533500986 -0.000701964950 -1151.62540240939 -0.000067399524 -1151.62552464855 -0.000122239169 -1151.62553474017 -0.000010091619 -1151.62552662291 0.000008117261 -1151.62553886958 -0.000012246669 -1151.62553930469 -0.000000435106 -1151.62553931129 -0.000000006605 -1151.62553931207 -0.000000000773 -1151.62553931216 -0.000000000095 -1151.62553931220 -0.000000000043 -1151.62553931 18 1.145757288340e+03 -7.870562759380e+03 2.977688518026e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341944 IEndB= 341944 NGot= 939524096 MDV= 939305395 LenX= 939305395 LenY= 939198678 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523216 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= 790000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.23D-14 1.00D-09 XBig12= 5.57D+02 9.40D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.23D-14 1.00D-09 XBig12= 1.21D+02 1.57D+00. 165 vectors produced by pass 2 Test12= 2.23D-14 1.00D-09 XBig12= 3.28D-01 4.51D-02. 165 vectors produced by pass 3 Test12= 2.23D-14 1.00D-09 XBig12= 1.15D-04 6.92D-04. 98 vectors produced by pass 4 Test12= 2.23D-14 1.00D-09 XBig12= 2.02D-08 1.14D-05. 5 vectors produced by pass 5 Test12= 2.23D-14 1.00D-09 XBig12= 2.62D-12 1.26D-07. 3 vectors produced by pass 6 Test12= 2.23D-14 1.00D-09 XBig12= 2.22D-15 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 766 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.621 24.074 241.975 11.145 29.671 240.001 536.263 55.460 397.929 25.613 86.767 508.912 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15120.900S 2018-01-29T07:22:44.000+01:00 -18.75964 -18.75850 -14.01240 -14.00987 -9.99036 -9.94667 -9.94577 -9.94362 -9.93785 -9.93476 -9.93407 -9.92580 -9.92162 -9.91793 -9.91363 -9.91332 -9.91208 -9.91130 -9.90909 -9.90522 -9.89864 -9.89754 -9.89649 -9.89246 -9.89031 -9.88905 -9.88362 -0.95460 -0.93240 -0.86905 -0.84543 -0.78445 -0.75961 -0.73136 -0.71258 -0.70181 -0.68995 -0.68086 -0.67266 -0.66719 -0.65367 -0.62536 -0.59346 -0.58955 -0.57329 -0.56333 -0.54943 -0.54390 -0.51721 -0.51463 -0.48912 -0.48540 -0.47018 -0.46695 -0.45288 -0.43895 -0.43024 -0.42467 -0.42255 -0.42136 -0.41587 -0.41169 -0.40394 -0.39813 -0.39241 -0.38891 -0.38271 -0.37846 -0.37473 -0.36997 -0.36777 -0.36598 -0.36107 -0.35667 -0.34905 -0.34306 -0.33932 -0.33120 -0.32599 -0.32395 -0.32037 -0.31232 -0.30950 -0.30731 -0.30527 -0.29621 -0.29467 -0.28448 -0.27575 -0.25753 -0.24501 -0.23256 -0.22861 -0.21821 -0.20710 -0.20482 -0.17081 -0.15342 -0.07465 -0.04557 -0.04297 -0.02469 -0.00949 0.04742 0.05291 0.07046 0.07568 0.07995 0.08403 0.08911 0.09195 0.10004 0.10287 0.10393 0.11097 0.11656 0.11774 0.12113 0.12649 0.12938 0.13360 0.13574 0.14003 0.14376 0.14404 0.14766 0.14933 0.15073 0.15646 0.16063 0.16409 0.16446 0.16897 0.17180 0.17921 0.18044 0.18262 0.18640 0.19493 0.19753 0.20204 0.20494 0.21093 0.21244 0.21538 0.21884 0.22506 0.22938 0.23035 0.23356 0.23781 0.24401 0.25625 0.25697 0.26097 0.26621 0.27137 0.27271 0.28209 0.28518 0.29338 0.29728 0.29941 0.30490 0.30850 0.31450 0.32009 0.32531 0.33133 0.33838 0.34029 0.34995 0.35156 0.35616 0.35734 0.36032 0.36507 0.36622 0.37091 0.37608 0.37740 0.38412 0.38905 0.39387 0.39582 0.39714 0.40279 0.40438 0.40760 0.41759 0.41968 0.42552 0.43039 0.43071 0.44386 0.44616 0.44932 0.45456 0.46060 0.46188 0.46623 0.48248 0.48449 0.49500 0.50078 0.50843 0.51457 0.51591 0.52855 0.53164 0.53848 0.54686 0.56400 0.57111 0.57608 0.58978 0.59664 0.60329 0.61578 0.62163 0.62933 0.63930 0.64744 0.65724 0.66306 0.67033 0.70038 0.70386 0.72098 0.72550 0.73858 0.74836 0.76215 0.78198 0.80270 0.81627 0.82447 0.83214 0.84945 0.86934 0.88127 0.89723 0.90203 0.91428 0.92326 0.92680 0.92811 0.93886 0.94250 0.95758 0.95852 0.97607 0.98172 0.98702 1.00196 1.01016 1.01417 1.02884 1.03656 1.04635 1.06158 1.06966 1.07950 1.09010 1.09726 1.10541 1.11681 1.11770 1.12592 1.13123 1.14313 1.14957 1.15553 1.16442 1.17543 1.18124 1.20814 1.21578 1.22461 1.22817 1.23846 1.25317 1.27552 1.28786 1.30966 1.32485 1.35398 1.35762 1.39091 1.39871 1.44866 1.48264 1.51725 1.52212 1.52772 1.56919 1.64053 1.71997 1.76338 22.32384 22.35329 22.44333 22.50453 22.53585 22.55016 22.55698 22.56427 22.58384 22.59956 22.60789 22.62301 22.63048 22.64672 22.65706 22.66732 22.68263 22.68711 22.69793 22.71874 22.73282 22.77932 22.80431 31.54991 31.60534 41.52648 41.56583 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O N N C 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 H H H -0.244128 -0.219881 -0.169133 -0.108409 -0.324516 -0.191674 -0.375556 0.257418 -0.448421 0.537502 -0.349603 -0.363420 -0.549119 0.349683 0.243209 -0.314551 -0.334836 -0.356841 -0.395124 -0.405484 -0.427505 -0.820457 -0.263512 -0.276389 -0.237676 -0.262860 -0.243014 0.261898 0.220233 0.213959 0.245764 0.202876 0.225228 0.203156 0.200016 0.257508 0.225713 0.210532 0.226339 0.185049 0.214134 0.219036 0.206668 0.216284 0.229263 0.220413 0.227014 0.250264 0.257689 0.245267 0.221063 0.224120 0.227920 0.226105 0.230784 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 C C C C C C C C C C C C C C C C C C C C C C C -0.244128 -0.219881 -0.169133 -0.108409 -0.062617 0.028559 0.084167 0.257418 -0.020317 0.537502 0.053569 0.119802 -0.112248 0.349683 0.243209 0.084632 0.090868 -0.140557 -0.165862 -0.185071 -0.200491 -0.067237 -0.042448 -0.052269 -0.009757 -0.036755 -0.012230 0.00000 9.87681632e-01 2.20485172e-01 1.58452433e+00 3.15620882e+02 2.40736491e+01 2.41975084e+02 1.11453104e+01 2.96706333e+01 2.40000658e+02 -12.8878 -7.8155 -6.3698 -0.0006 0.0003 0.0006 14.4420 18.4194 31.0223 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0485 17.5977 30.9489 39.1613 46.9332 60.3928 76.2192 81.6064 98.6465 116.6568 127.5143 132.8016 148.1293 177.2177 199.5240 203.0453 227.1435 233.5291 234.5016 265.9211 304.5655 311.8309 317.9540 339.9964 384.2256 401.2636 404.1916 413.4180 430.9571 458.3728 462.3964 478.4713 495.9997 524.5357 536.8582 552.5875 582.7633 600.1088 609.4089 624.2352 639.7735 653.2984 700.7568 705.9264 719.5089 744.9266 751.9138 775.0907 796.9806 803.9183 827.9481 837.1221 846.8564 849.0599 863.2995 881.7768 887.3356 904.5462 918.9434 928.5886 932.0472 945.7231 963.1144 973.0841 990.2798 991.5715 995.2235 999.2909 1015.3345 1022.1155 1028.4071 1046.3774 1046.8227 1056.3833 1063.8906 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