Gaussian 09 GINC-KIMIK2030 CBGUSER 000251648 EM64L-G09RevD.01 8-Feb-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 300.2261999999998 0 1 AuxInfo=1/0/N:23,24,14,11,12,13,9,10,7,8,5,6,21,16,15,20,18,17,22,19,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:13.3,16.3,17.3,18.3,19.3,20.3/rA:56OONNCCCCCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s5;s6;s9s10;s7;s8;s12s13;s3;s4;s15;s16;s1s17s18;s17;s18;s2s20s21;s20;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s21;s23;s23;s23;s1;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23574.inp" -scrdir="/scratch/" chk=000251648.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 000251648 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 20 20 21 21 23 23 23 24 24 24 19 53 22 24 5 6 15 7 8 16 9 25 26 10 27 28 12 29 30 13 31 32 11 33 34 11 35 36 37 38 14 39 40 14 41 42 43 44 17 45 46 18 47 48 19 20 19 21 22 23 22 49 50 51 52 54 55 56 1.3695 1.0324 1.3899 1.446 1.5015 1.5011 1.5029 1.5014 1.5024 1.5038 1.5365 1.1105 1.1137 1.5378 1.1117 1.1111 1.5373 1.1127 1.111 1.5381 1.1112 1.1113 1.5337 1.1054 1.1088 1.5338 1.1086 1.1053 1.1059 1.1064 1.5338 1.1081 1.1046 1.5338 1.1045 1.1083 1.1062 1.1051 1.5101 1.1162 1.1163 1.5075 1.1151 1.1166 1.4146 1.4046 1.4127 1.3967 1.4158 1.4935 1.3959 1.0908 1.0998 1.0981 1.1031 1.0938 1.0967 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 19 22 5 5 6 7 7 8 3 3 3 9 9 25 3 3 3 10 10 27 4 4 4 12 12 29 4 4 4 13 13 31 5 5 5 11 11 33 6 6 6 11 11 35 9 9 9 10 10 37 7 7 7 14 14 39 8 8 8 14 14 41 12 12 12 13 13 43 3 3 3 17 17 45 4 4 4 18 18 47 15 15 19 16 16 19 1 1 17 17 17 22 18 18 22 2 2 20 20 20 20 50 50 51 2 2 2 54 54 55 1 2 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 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 53 24 6 15 15 8 16 16 9 25 26 25 26 26 10 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 11 33 34 33 34 34 11 35 36 35 36 36 10 37 38 37 38 38 14 39 40 39 40 40 14 41 42 41 42 42 13 43 44 43 44 44 17 45 46 45 46 46 18 47 48 47 48 48 19 20 20 19 21 21 17 18 18 22 23 23 22 49 49 20 21 21 50 51 52 51 52 52 54 55 56 55 56 56 111.3612 117.1859 111.303 111.1889 110.9363 110.8513 110.5078 109.602 109.6302 112.3664 107.77 110.196 109.8951 106.9035 109.5444 108.1225 112.4261 109.6 109.9716 107.1035 110.0034 107.5392 112.6523 109.6567 110.0709 106.8081 109.8293 112.7841 107.7571 109.8312 109.424 107.1166 111.1262 109.5916 109.4996 110.5331 109.7651 106.2007 111.1955 109.5181 109.5833 109.6134 110.497 106.3102 110.1562 110.1285 110.1246 110.0993 110.1499 106.1092 111.1168 109.2929 109.6289 109.6174 110.5631 106.5064 111.0759 109.6725 109.2664 110.5782 109.568 106.5682 109.8493 110.1106 110.2394 110.1425 110.2154 106.228 111.2063 112.196 108.453 110.5262 107.8871 106.3374 111.0806 108.1208 112.9477 108.1331 109.8834 106.442 121.1011 119.8768 118.9522 119.9423 121.241 118.7997 123.3101 114.797 121.8905 118.5085 122.9085 118.5746 119.5211 118.5184 121.9547 113.0215 124.6579 122.32 110.6323 112.6912 110.9978 108.1192 106.4722 107.6687 110.4566 101.8136 110.406 111.103 111.6344 111.0278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 53 53 24 24 22 22 22 6 6 6 15 15 15 5 5 5 15 15 15 5 5 5 6 6 6 8 8 8 16 16 16 7 7 7 16 16 16 7 7 7 8 8 8 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 7 7 7 39 39 39 40 40 40 8 8 8 41 41 41 42 42 42 3 3 45 45 46 46 4 4 47 47 48 48 15 15 20 20 15 15 19 19 16 16 21 21 16 16 19 19 17 17 23 23 17 17 17 22 22 22 18 18 49 49 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 21 21 21 21 19 19 22 22 24 24 24 5 5 5 5 5 5 6 6 6 6 6 6 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 22 22 22 22 17 18 20 21 54 55 56 9 25 26 9 25 26 10 27 28 10 27 28 17 45 46 17 45 46 12 29 30 12 29 30 13 31 32 13 31 32 18 47 48 18 47 48 11 33 34 11 33 34 11 33 34 11 35 36 11 35 36 11 35 36 14 39 40 14 39 40 14 39 40 14 41 42 14 41 42 14 41 42 10 37 38 10 37 38 10 37 38 9 37 38 9 37 38 9 37 38 13 43 44 13 43 44 13 43 44 12 43 44 12 43 44 12 43 44 19 20 19 20 19 20 19 21 19 21 19 21 1 18 1 18 22 23 22 23 1 17 1 17 22 49 22 49 2 21 2 21 50 51 52 50 51 52 2 20 2 20 -13.3335 167.2223 177.469 -2.8144 -61.4949 -179.5691 62.4652 60.1385 -62.7579 179.7232 -175.6322 61.4715 -56.0474 -60.048 -179.4362 62.5401 175.5801 56.1918 -61.8319 70.6399 -53.7285 -170.8849 -164.9233 70.7083 -46.4481 -59.741 -179.1136 63.4661 178.5399 59.1673 -58.253 59.8562 -63.0058 178.9788 -177.8951 59.2428 -58.7726 -67.4829 174.0206 56.5064 170.0637 51.5673 -65.9469 -57.207 -179.663 64.2203 66.9649 -55.4911 -171.6078 -175.4803 62.0637 -54.053 57.1443 -64.1501 179.5954 175.6193 54.3249 -61.9296 -66.8924 171.8131 55.5586 57.3424 -63.7563 179.8556 175.4146 54.3159 -62.0722 -67.3642 171.5371 55.149 -57.6521 179.8132 63.3412 66.9356 -55.5991 -172.0712 -175.7467 61.7186 -54.7535 54.7999 176.4286 -66.8895 176.7096 -61.6617 55.0201 -66.4719 55.1568 171.8387 -54.8004 -176.4465 66.874 66.4383 -55.2078 -171.8873 -176.7219 61.632 -55.0475 -55.0141 66.4563 -176.6591 65.8938 -172.6357 -55.7512 -176.9854 -55.515 61.3696 55.2062 -66.2451 176.8655 177.2154 55.7641 -61.1253 -65.6094 172.9393 56.0499 39.7703 -143.3037 165.0772 -17.9968 -79.0449 97.881 139.0567 -42.4583 -102.4542 76.0307 13.3413 -168.1738 -3.5493 175.8564 179.4969 -1.0974 -176.2055 2.728 0.7865 179.72 -1.339 179.208 -179.8609 0.6862 -178.4812 2.3779 0.0207 -179.1202 179.619 -0.1052 0.6386 -179.0856 -92.8908 28.282 149.1366 86.0421 -152.7851 -31.9305 -179.9991 -0.3077 -0.8887 178.8026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 335 336 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 56 56 56 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= 21736 NPrTT= 108480 LenC2= 18318 LenP2D= 55549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.27D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 335 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00272 0.00490 0.00493 0.00531 0.00545 0.00609 0.00733 0.00781 0.00919 0.01091 0.01144 0.01453 0.01533 0.01592 0.01628 0.01706 0.01749 0.01943 0.01999 0.02021 0.02039 0.02125 0.02133 0.02180 0.02392 0.02961 0.03040 0.03885 0.03975 0.04265 0.04276 0.04412 0.04604 0.04770 0.04875 0.04883 0.04952 0.04995 0.05065 0.05367 0.05491 0.05792 0.05827 0.05970 0.06050 0.06314 0.06432 0.06620 0.06642 0.07219 0.07283 0.07889 0.07919 0.07946 0.07979 0.07994 0.08048 0.08417 0.08484 0.08759 0.08809 0.08962 0.09061 0.09118 0.09144 0.09749 0.09918 0.09943 0.10563 0.10809 0.11966 0.11985 0.12351 0.12396 0.13871 0.14909 0.15005 0.15258 0.15819 0.15834 0.15914 0.16003 0.16007 0.16039 0.16130 0.16357 0.17207 0.17871 0.18222 0.19255 0.21080 0.21114 0.21564 0.23061 0.23549 0.24393 0.24508 0.24980 0.25132 0.25702 0.26825 0.27505 0.27564 0.27725 0.28157 0.28294 0.28389 0.28765 0.28874 0.29554 0.30838 0.31365 0.31540 0.31645 0.31829 0.31934 0.31972 0.32032 0.32114 0.32232 0.32267 0.32365 0.32444 0.32464 0.32476 0.32493 0.32527 0.32567 0.32733 0.32758 0.32793 0.32829 0.32979 0.33000 0.33035 0.33077 0.33084 0.33103 0.33135 0.33175 0.33190 0.33518 0.33559 0.33695 0.33814 0.34065 0.34268 0.34361 0.34631 0.35280 0.38013 0.39316 0.39985 0.41359 0.44472 0.45437 0.46340 0.46791 0.50476 0.67400 1.24608 RFO step: Lambda=-8.81357813D-07. 1 2 3 0.00214705 0.00000254 0.00000000 0.00000139 0.00000029 0.00000029 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 A107 A108 A109 A110 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 2.64604 2.00481 2.68195 2.75850 2.82792 2.82009 2.84599 2.80822 2.80422 2.80582 2.91036 2.10964 2.08655 2.91388 2.08983 2.11080 2.91357 2.08779 2.12224 2.91468 2.12332 2.09126 2.92229 2.09065 2.09278 2.92282 2.09299 2.09113 2.09006 2.09725 2.92185 2.09388 2.09240 2.92170 2.09259 2.09301 2.09766 2.09139 2.88463 2.09801 2.09711 2.87947 2.09639 2.10827 2.70522 2.68289 2.67597 2.66673 2.69154 2.87446 2.66761 2.06838 2.09130 2.09279 2.07833 2.09401 2.08025 2.09442 1.83332 2.04213 1.94631 1.95287 1.96225 1.94373 1.95350 1.95925 1.93187 1.91422 1.88187 1.91901 1.93479 1.88101 1.93547 1.88575 1.92097 1.92641 1.91594 1.87825 1.93937 1.88893 1.93037 1.92955 1.90425 1.87021 1.93821 1.94177 1.89078 1.90027 1.92124 1.87041 1.93423 1.90561 1.89952 1.93285 1.91717 1.87316 1.94049 1.90025 1.90388 1.91189 1.93236 1.87347 1.92379 1.92918 1.90907 1.92462 1.90980 1.86641 1.93137 1.90043 1.91006 1.91149 1.93141 1.87806 1.93269 1.91045 1.89687 1.93197 1.91061 1.88016 1.92049 1.90595 1.93245 1.90589 1.93006 1.86800 1.95411 1.92816 1.85363 1.94378 1.90897 1.87102 1.97545 1.87887 1.96175 1.90034 1.89657 1.84548 2.06325 2.11501 2.10333 2.09104 2.11863 2.07304 2.10364 2.07478 2.10477 2.06042 2.13112 2.09156 2.10890 2.03503 2.13925 2.01864 2.14882 2.11571 1.95113 1.94934 1.91989 1.87284 1.88405 1.88388 1.94623 1.83801 1.94663 1.91495 1.90295 1.91414 -0.23830 2.90054 3.12811 -0.01973 -1.05782 -3.13373 1.07430 1.03330 -1.08715 -3.13090 -3.03510 1.12763 -0.91611 -1.02196 -3.13531 1.10151 3.05156 0.93821 -1.10816 1.23823 -0.93905 -2.96239 -2.83881 1.26709 -0.75625 -1.02995 3.13153 1.08773 3.04402 0.92231 -1.12149 1.02918 -1.09047 3.14107 -3.04794 1.11559 -0.93605 -1.29820 2.88398 0.85867 2.78421 0.68320 -1.34210 -0.99212 -3.12570 1.11791 1.12551 -1.00808 -3.04764 -3.07958 1.07002 -0.96955 0.97267 -1.13522 3.10858 3.06187 0.95397 -1.08541 -1.15374 3.02155 0.98216 0.98624 -1.11558 3.11913 3.08403 0.98221 -1.06627 -1.14667 3.03469 0.98622 -0.98687 -3.12159 1.11242 1.15690 -0.97781 -3.02699 -3.08075 1.06772 -0.98146 0.94324 3.07536 -1.15729 3.06086 -1.09021 0.96033 -1.15632 0.97580 3.02633 -0.93373 -3.06853 1.16636 1.16730 -0.96750 -3.01579 -3.05307 1.09531 -0.95298 -0.94109 1.15062 -3.08004 1.15412 -3.03735 -0.98483 -3.06144 -0.96972 1.08280 0.94172 -1.15004 3.08208 3.06383 0.97207 -1.07900 -1.14936 3.04207 0.99100 0.65716 -2.54475 2.82575 -0.37616 -1.39253 1.68874 2.75924 -0.41587 -1.43520 1.67288 0.56696 -2.60814 -0.08349 3.06091 3.11801 -0.02078 -3.07205 0.05561 0.00784 3.13550 -0.01098 3.12785 -3.11994 0.01890 -3.11300 0.02895 -0.00458 3.13737 -3.14122 0.00649 0.01398 -3.12150 -1.05312 1.04565 3.13717 2.07430 -2.11012 -0.01860 3.13994 -0.00824 -0.00203 3.13297 -0.00008 0.00036 -0.00005 0.00007 0.00006 0.00001 0.00008 0.00007 0.00000 0.00005 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00002 0.00003 0.00002 0.00000 0.00002 0.00002 0.00005 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00018 0.00009 0.00014 0.00005 0.00005 0.00006 0.00008 0.00004 0.00006 0.00004 -0.00001 0.00006 0.00001 0.00004 0.00005 -0.00009 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00004 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00005 -0.00003 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00003 -0.00002 0.00003 0.00001 0.00001 -0.00010 0.00008 0.00002 -0.00006 0.00004 0.00004 0.00010 -0.00014 0.00000 -0.00006 0.00006 0.00007 -0.00001 -0.00006 0.00015 -0.00010 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-0.00011 0.00006 0.00012 -0.00011 -0.00006 -0.00005 -0.00005 -0.00010 0.00004 -0.00006 -0.00001 0.00001 0.00001 0.00003 -0.00002 0.00003 0.00002 0.00001 0.00001 0.00003 0.00006 0.00004 0.00002 0.00001 0.00006 0.00003 0.00006 0.00002 0.00009 0.00008 0.00004 -0.00022 -0.00004 0.00009 0.00008 -0.00004 0.00061 0.00007 0.00024 0.00024 0.00021 0.00015 0.00008 0.00012 0.00014 0.00016 -0.00001 0.00016 0.00004 0.00011 -0.00012 -0.00021 0.00002 0.00008 -0.00017 0.00012 0.00004 -0.00040 -0.00005 -0.00031 -0.00002 0.00022 0.00004 0.00011 -0.00011 -0.00019 -0.00031 0.00019 0.00019 0.00022 0.00005 0.00002 -0.00007 -0.00013 0.00009 0.00004 0.00001 -0.00020 -0.00006 -0.00004 0.00014 0.00016 0.00012 0.00004 -0.00027 0.00007 0.00003 0.00000 0.00002 -0.00007 -0.00002 0.00001 0.00013 -0.00007 0.00001 0.00000 0.00001 0.00008 0.00005 -0.00015 0.00016 -0.00014 -0.00007 0.00002 0.00010 -0.00008 0.00004 -0.00005 -0.00009 0.00016 0.00001 -0.00008 0.00008 -0.00006 0.00009 0.00004 0.00007 -0.00023 -0.00029 -0.00028 -0.00049 0.00035 0.00033 0.00038 0.00009 -0.00043 0.00005 -0.00009 0.00030 0.00006 -0.00059 0.00012 0.00049 0.00028 -0.00043 0.00013 -0.00021 0.00085 -0.00064 -0.00004 -0.00014 0.00017 0.00036 -0.00013 -0.00023 0.00043 -0.00013 -0.00031 0.00017 0.00009 0.00011 -0.00025 0.00009 -0.00023 0.00003 0.00023 0.00009 -0.00018 -0.00008 -0.00008 -0.00187 -0.00229 0.00290 0.00303 -0.00254 -0.00247 -0.00256 -0.00007 -0.00011 -0.00007 -0.00022 -0.00026 -0.00021 -0.00017 -0.00022 -0.00021 -0.00015 -0.00020 -0.00019 0.00097 0.00094 0.00091 0.00093 0.00089 0.00086 0.00021 0.00033 0.00031 0.00063 0.00074 0.00073 0.00000 0.00018 0.00014 -0.00017 0.00001 -0.00003 -0.00047 -0.00012 0.00004 -0.00034 0.00001 0.00017 0.00022 0.00002 0.00015 -0.00005 -0.00025 -0.00012 0.00025 0.00005 0.00019 0.00019 0.00021 0.00035 0.00001 0.00004 0.00017 0.00052 0.00055 0.00068 -0.00042 -0.00045 -0.00024 -0.00045 -0.00048 -0.00027 -0.00043 -0.00046 -0.00024 0.00003 -0.00016 0.00001 -0.00024 -0.00043 -0.00026 0.00001 -0.00018 -0.00001 -0.00015 -0.00005 -0.00023 0.00003 0.00014 -0.00004 0.00009 0.00020 0.00002 -0.00005 -0.00011 0.00000 -0.00013 -0.00019 -0.00008 -0.00013 -0.00019 -0.00008 0.00038 0.00044 0.00018 0.00031 0.00037 0.00011 0.00029 0.00035 0.00009 -0.00021 -0.00021 0.00000 -0.00014 -0.00014 0.00007 -0.00013 -0.00013 0.00008 0.00134 0.00159 0.00102 0.00127 0.00191 0.00216 -0.00217 -0.00258 -0.00272 -0.00313 -0.00253 -0.00294 -0.00014 0.00029 -0.00038 0.00005 -0.00030 -0.00068 -0.00009 -0.00046 0.00015 -0.00027 0.00057 0.00014 0.00009 0.00007 -0.00031 -0.00034 0.00006 -0.00007 0.00042 0.00029 0.00419 0.00406 0.00390 0.00381 0.00368 0.00352 0.00013 0.00027 0.00016 0.00030 2.64565 2.00650 2.68183 2.75866 2.82801 2.82027 2.84658 2.80822 2.80411 2.80588 2.91049 2.10953 2.08650 2.91384 2.08977 2.11070 2.91362 2.08772 2.12223 2.91469 2.12332 2.09129 2.92227 2.09068 2.09280 2.92283 2.09300 2.09116 2.09012 2.09730 2.92186 2.09389 2.09245 2.92173 2.09265 2.09303 2.09775 2.09146 2.88467 2.09779 2.09706 2.87956 2.09646 2.10823 2.70583 2.68296 2.67621 2.66697 2.69175 2.87461 2.66768 2.06850 2.09144 2.09295 2.07831 2.09417 2.08029 2.09453 1.83320 2.04192 1.94633 1.95295 1.96209 1.94385 1.95354 1.95885 1.93182 1.91391 1.88185 1.91923 1.93483 1.88113 1.93536 1.88557 1.92066 1.92660 1.91613 1.87848 1.93942 1.88895 1.93030 1.92942 1.90434 1.87025 1.93822 1.94157 1.89072 1.90023 1.92138 1.87057 1.93435 1.90566 1.89925 1.93292 1.91719 1.87315 1.94051 1.90018 1.90386 1.91190 1.93249 1.87340 1.92380 1.92918 1.90908 1.92470 1.90985 1.86626 1.93153 1.90029 1.90999 1.91150 1.93151 1.87799 1.93274 1.91040 1.89678 1.93212 1.91062 1.88008 1.92057 1.90589 1.93254 1.90593 1.93013 1.86778 1.95382 1.92788 1.85314 1.94413 1.90930 1.87140 1.97554 1.87844 1.96180 1.90025 1.89687 1.84554 2.06265 2.11513 2.10382 2.09133 2.11820 2.07317 2.10342 2.07563 2.10413 2.06038 2.13098 2.09173 2.10926 2.03491 2.13902 2.01907 2.14869 2.11541 1.95130 1.94943 1.92000 1.87259 1.88414 1.88365 1.94626 1.83824 1.94672 1.91477 1.90287 1.91406 -0.24017 2.89825 3.13101 -0.01670 -1.06036 -3.13620 1.07174 1.03323 -1.08726 -3.13096 -3.03532 1.12737 -0.91632 -1.02212 -3.13553 1.10130 3.05141 0.93801 -1.10835 1.23920 -0.93811 -2.96148 -2.83789 1.26798 -0.75539 -1.02974 3.13186 1.08804 3.04464 0.92305 -1.12076 1.02918 -1.09029 3.14122 -3.04812 1.11561 -0.93608 -1.29867 2.88386 0.85871 2.78387 0.68322 -1.34193 -0.99190 -3.12568 1.11807 1.12545 -1.00833 -3.04776 -3.07933 1.07007 -0.96936 0.97286 -1.13501 3.10892 3.06188 0.95401 -1.08524 -1.15322 3.02210 0.98284 0.98582 -1.11603 3.11889 3.08358 0.98173 -1.06653 -1.14710 3.03423 0.98597 -0.98684 -3.12175 1.11243 1.15666 -0.97825 -3.02725 -3.08074 1.06754 -0.98147 0.94308 3.07531 -1.15752 3.06089 -1.09007 0.96029 -1.15623 0.97599 3.02635 -0.93378 -3.06865 1.16636 1.16718 -0.96769 -3.01587 -3.05320 1.09512 -0.95306 -0.94071 1.15106 -3.07987 1.15443 -3.03698 -0.98472 -3.06114 -0.96937 1.08289 0.94150 -1.15025 3.08208 3.06369 0.97193 -1.07893 -1.14949 3.04194 0.99108 0.65850 -2.54316 2.82677 -0.37489 -1.39062 1.69090 2.75706 -0.41845 -1.43792 1.66975 0.56443 -2.61109 -0.08363 3.06119 3.11763 -0.02073 -3.07236 0.05493 0.00775 3.13504 -0.01083 3.12759 -3.11938 0.01904 -3.11291 0.02902 -0.00489 3.13703 -3.14116 0.00642 0.01440 -3.12120 -1.04893 1.04970 3.14107 2.07812 -2.10644 -0.01507 3.14007 -0.00796 -0.00187 3.13327 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000356 0.000036 0.008275 0.002147 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.373562e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 20 20 21 21 23 23 23 24 24 24 19 53 22 24 5 6 15 7 8 16 9 25 26 10 27 28 12 29 30 13 31 32 11 33 34 11 35 36 37 38 14 39 40 14 41 42 43 44 17 45 46 18 47 48 19 20 19 21 22 23 22 49 50 51 52 54 55 56 1.4002 1.0609 1.4192 1.4597 1.4965 1.4923 1.506 1.486 1.4839 1.4848 1.5401 1.1164 1.1042 1.542 1.1059 1.117 1.5418 1.1048 1.123 1.5424 1.1236 1.1066 1.5464 1.1063 1.1075 1.5467 1.1076 1.1066 1.106 1.1098 1.5462 1.108 1.1072 1.5461 1.1073 1.1076 1.11 1.1067 1.5265 1.1102 1.1097 1.5237 1.1094 1.1156 1.4315 1.4197 1.4161 1.4112 1.4243 1.5211 1.4116 1.0945 1.1067 1.1075 1.0998 1.1081 1.1008 1.1083 -DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 19 22 5 5 6 7 7 8 3 3 3 9 9 25 3 3 3 10 10 27 4 4 4 12 12 29 4 4 4 13 13 31 5 5 5 11 11 33 6 6 6 11 11 35 9 9 9 10 10 37 7 7 7 14 14 39 8 8 8 14 14 41 12 12 12 13 13 43 3 3 3 17 17 45 4 4 4 18 18 47 15 15 19 16 16 19 1 1 17 17 17 22 18 18 22 2 2 20 20 20 20 50 50 51 2 2 2 54 54 55 1 2 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 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 53 24 6 15 15 8 16 16 9 25 26 25 26 26 10 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 11 33 34 33 34 34 11 35 36 35 36 36 10 37 38 37 38 38 14 39 40 39 40 40 14 41 42 41 42 42 13 43 44 43 44 44 17 45 46 45 46 46 18 47 48 47 48 48 19 20 20 19 21 21 17 18 18 22 23 23 22 49 49 20 21 21 50 51 52 51 52 52 54 55 56 55 56 56 105.0414 117.0054 111.5154 111.8915 112.4288 111.3675 111.9275 112.2567 110.688 109.6767 107.8233 109.9512 110.8553 107.7741 110.894 108.0458 110.0633 110.3751 109.7752 107.616 111.1176 108.2276 110.6022 110.5553 109.1054 107.1553 111.0515 111.2551 108.334 108.8776 110.0787 107.1667 110.8231 109.1836 108.8343 110.7439 109.8455 107.324 111.1819 108.8765 109.0845 109.5432 110.7163 107.3418 110.2249 110.534 109.3818 110.2727 109.4236 106.9374 110.6595 108.8864 109.4382 109.5201 110.6616 107.6051 110.7352 109.4609 108.6827 110.6934 109.47 107.7251 110.0358 109.203 110.7213 109.1992 110.5845 107.0286 111.9621 110.4755 106.2052 111.3704 109.3759 107.2013 113.1849 107.6512 112.3999 108.8813 108.6652 105.738 118.2154 121.1813 120.512 119.808 121.3883 118.7765 120.5295 118.876 120.5944 118.0533 122.1041 119.8378 120.8313 116.5989 122.5698 115.6594 123.1182 121.2214 111.7914 111.6892 110.0016 107.3057 107.9482 107.9383 111.5108 105.3103 111.5339 109.7188 109.0311 109.6722 -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|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 53 53 24 24 22 22 22 6 6 6 15 15 15 5 5 5 15 15 15 5 5 5 6 6 6 8 8 8 16 16 16 7 7 7 16 16 16 7 7 7 8 8 8 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 7 7 7 39 39 39 40 40 40 8 8 8 41 41 41 42 42 42 3 3 45 45 46 46 4 4 47 47 48 48 15 15 20 20 15 15 19 19 16 16 21 21 16 16 19 19 17 17 23 23 17 17 17 22 22 22 18 18 49 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 21 21 21 19 19 22 22 24 24 24 5 5 5 5 5 5 6 6 6 6 6 6 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 22 22 22 17 18 20 21 54 55 56 9 25 26 9 25 26 10 27 28 10 27 28 17 45 46 17 45 46 12 29 30 12 29 30 13 31 32 13 31 32 18 47 48 18 47 48 11 33 34 11 33 34 11 33 34 11 35 36 11 35 36 11 35 36 14 39 40 14 39 40 14 39 40 14 41 42 14 41 42 14 41 42 10 37 38 10 37 38 10 37 38 9 37 38 9 37 38 9 37 38 13 43 44 13 43 44 13 43 44 12 43 44 12 43 44 12 43 44 19 20 19 20 19 20 19 21 19 21 19 21 1 18 1 18 22 23 22 23 1 17 1 17 22 49 22 49 2 21 2 21 50 51 52 50 51 52 2 20 2 -13.6538 166.1885 179.2276 -1.1304 -60.6089 -179.5497 61.5531 59.2038 -62.2893 -179.3871 -173.8984 64.6085 -52.4893 -58.5538 -179.6398 63.1119 174.8414 53.7554 -63.4928 70.9454 -53.8035 -169.7323 -162.6521 72.599 -43.3298 -59.0119 179.4234 62.3224 174.4093 52.8446 -64.2564 58.9675 -62.4793 179.9703 -174.6344 63.9188 -53.6316 -74.3814 165.2397 49.1982 159.5236 39.1447 -76.8968 -56.8444 -179.0896 64.0518 64.4867 -57.7585 -174.6171 -176.4472 61.3076 -55.551 55.73 -65.0434 178.1082 175.4321 54.6587 -62.1896 -66.1045 173.1221 56.2738 56.5075 -63.918 178.713 176.702 56.2765 -61.0925 -65.6995 173.8749 56.506 -56.5436 -178.8539 63.7369 66.2857 -56.0246 -173.4338 -176.5139 61.1758 -56.2335 54.0435 176.2049 -66.3079 175.3742 -62.4644 55.0228 -66.2524 55.909 173.3962 -53.4987 -175.8141 66.8276 66.8815 -55.4339 -172.7922 -174.928 62.7566 -54.6017 -53.9207 65.9258 -176.4734 66.1261 -174.0274 -56.4266 -175.4074 -55.5609 62.0399 53.9566 -65.8922 176.5899 175.5445 55.6956 -61.8222 -65.8532 174.298 56.7802 37.6526 -145.8036 161.9037 -21.5526 -79.7861 96.7576 158.0925 -23.8273 -82.2311 95.8491 32.4844 -149.4355 -4.7834 175.377 178.6488 -1.1908 -176.0157 3.1862 0.449 179.6509 -0.6293 179.2129 -178.7595 1.0827 -178.362 1.6587 -0.2626 179.7582 -179.9786 0.3719 0.8007 -178.8487 -60.3393 59.9112 179.7465 118.8487 -120.9007 -1.0654 179.9054 -0.4719 -0.1166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:23,24,14,11,12,13,9,10,7,8,5,6,21,16,15,20,18,17,22,19,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:13.3,16.3,17.3,18.3,19.3,20.3/rA:56OONNCCCCCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s5;s6;s9s10;s7;s8;s12s13;s3;s4;s15;s16;s1s17s18;s17;s18;s2s20s21;s20;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s21;s23;s23;s23;s1;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3309908 0.1252466 0.1004724 -9.93147 -9.93045 -9.92591 -9.92569 -9.92093 -9.89969 -9.89652 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0.02535 -0.06723 0.02389 -0.03205 -0.01011 0.00130 0.04968 -0.06153 0.05292 -0.01427 -0.14079 0.04283 0.01826 0.00602 -0.02178 -0.01401 0.02790 0.03054 0.01303 0.11146 0.00066 0.06506 0.04272 -0.16287 0.07128 0.17666 -0.00087 0.07637 0.02567 0.02580 -0.01569 0.00691 0.07744 -0.01054 0.12936 0.04067 0.19785 -0.09195 0.26422 0.04834 -0.00299 0.29101 0.66432 0.12016 0.25504 0.36504 -0.72675 0.01318 0.15344 0.34368 0.06585 -0.43617 -0.21592 -0.05418 0.06706 -0.02998 0.04214 -0.07007 0.16707 -0.14747 -0.07836 -0.07056 0.13229 -0.02380 0.09391 -0.11487 0.03807 0.15397 0.18017 0.20887 0.25706 -0.08683 0.02078 0.11129 0.04875 0.04113 0.04860 -0.14332 0.04819 0.03181 0.01753 -0.11631 0.12369 0.00360 0.00099 0.00107 0.02386 0.00063 0.00104 0.00186 0.00148 -0.00212 0.00360 0.00228 0.00039 0.00252 0.00183 -0.00052 -0.00161 0.00265 0.00194 0.00752 -0.00096 -0.00023 -0.00038 0.00628 0.00525 -0.00079 -0.00002 0.00003 -0.00006 0.00398 0.00009 -0.00052 0.00003 0.00001 -0.00002 -0.00003 0.00001 0.00017 0.00000 0.00002 0.00001 0.00002 0.00038 0.00024 0.00002 0.00007 -0.00088 0.00005 -0.00002 -0.00229 -0.00060 -0.00032 -0.00028 0.00100 0.00026 0.00106 -0.00052 0.00006 0.00011 -0.00029 0.00297 0.00751 -0.00367 0.00559 0.00127 0.00719 0.00092 -0.00745 -0.02221 -0.00868 0.01331 0.00357 0.01248 0.04507 0.00480 -0.01456 -0.00739 -0.02613 0.09421 0.03282 -0.03787 0.00422 -0.00454 0.00624 -0.02332 -0.00166 -0.03042 -0.00575 -0.01702 0.00623 -0.02974 0.00244 0.05100 -0.00977 -0.01780 -0.00936 -0.00564 0.03473 -0.00838 0.02295 -0.04781 0.03492 0.01698 -0.01087 0.02314 0.07075 0.06055 0.03045 0.05637 -0.01743 0.03335 -0.11163 -0.01778 0.00373 -0.01562 0.09911 -0.03455 0.10996 -0.21694 0.11744 -0.05217 -0.22093 0.23046 0.00181 -0.95183 -0.54656 -0.08818 0.08311 -0.30481 0.16725 -0.09424 0.19658 0.27412 -0.02223 -0.16473 0.06571 0.14650 -0.09277 0.00324 0.12880 0.15407 0.05679 -0.22412 -0.21020 -0.03996 0.33788 -0.58370 1.11369 -0.74059 0.59509 0.61920 0.35577 -0.12839 -0.10661 0.29073 0.02123 0.04613 -0.06255 0.32909 0.17321 -0.08620 -0.07481 0.43018 -0.15635 -0.41497 -0.33847 -0.16402 0.20813 0.08593 -0.00534 -0.07851 -0.08615 0.09876 -0.11281 0.18791 -0.03734 0.03283 -0.07208 -0.12411 -0.08100 0.08361 -0.02502 0.08552 0.01698 0.08675 0.07908 0.06313 0.21273 0.22005 0.09235 0.11017 0.04751 0.19332 0.08673 -0.04110 -0.05906 0.07916 0.08721 -0.04665 -0.00618 0.01182 0.01732 -0.03284 -0.01507 -0.12482 0.10559 -0.07439 -0.00983 -0.13688 -0.05798 0.02531 -0.00722 0.21244 0.18933 -0.04879 0.03014 0.05789 -0.04974 0.16018 -0.09579 -0.01634 0.08159 0.01392 -0.10098 -0.00713 0.01115 0.13197 0.01708 0.03246 -0.02101 0.33346 0.15039 -0.22695 0.04599 0.12468 0.18061 -0.27705 0.16616 -0.08441 0.28294 0.05512 -0.95340 0.26356 -0.53532 0.01685 0.81989 -0.35897 -0.57487 0.29266 -0.25757 0.13894 -0.03780 0.04395 0.10110 0.13005 0.10757 -0.05820 0.13361 -0.28754 0.09235 -0.14621 0.00519 -0.07289 -0.69204 -0.91297 -0.14307 -0.53545 -0.79215 1.20080 0.02605 -0.45987 -0.32850 0.01162 0.83515 0.38834 0.22532 -0.19847 -0.09614 -0.03629 0.27005 -0.08451 0.05845 -0.05657 0.02995 -0.21954 -0.12516 -0.03177 0.10371 -0.18546 0.08626 0.10962 -0.22871 -0.37475 -0.05677 0.03705 -0.08203 -0.08586 0.16917 0.01996 -0.13455 0.20542 -0.00061 -0.07118 -0.26929 0.34061 0.00828 -0.00792 -0.00541 -0.17605 -0.00675 -0.00570 -0.01427 -0.00284 0.02289 -0.01894 0.00197 -0.01184 -0.01320 -0.01065 0.00630 0.00836 -0.01499 -0.02788 -0.02494 0.00697 -0.00184 0.00407 0.03812 0.03626 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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 2.5299 0.0349 0.0715 2.5311 -125.3916 -144.7558 -143.2033 -4.6425 3.3090 -1.2735 12.3920 -6.9723 -5.4197 -4.6425 3.3090 -1.2735 62.1528 10.7099 1.1322 -18.8603 -0.5593 3.3343 5.9275 0.4017 -10.7390 6.8823 -10199.2645 -3455.2296 -917.4788 -105.4311 57.0452 -137.1102 -36.7838 53.6190 9.0730 -2213.9307 -1871.8221 -732.6644 -10.0556 54.8248 -19.1090 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:23,24,14,11,12,13,9,10,7,8,5,6,21,16,15,20,18,17,22,19,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:13.3,16.3,17.3,18.3,19.3,20.3/rA:56OONNCCCCCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s5;s6;s9s10;s7;s8;s12s13;s3;s4;s15;s16;s1s17s18;s17;s18;s2s20s21;s20;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s21;s23;s23;s23;s1;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3426698 0.1211316 0.0975408 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= 292 292 292 292 292 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 21736 NPrTT= 108480 LenC2= 18221 LenP2D= 55224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.31D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 290 290 290 290 290 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1039.40981257843 -1039.54773679244 -0.137924214009 -1039.84328976036 -0.295552967924 -1039.84541673863 -0.002126978261 -1039.85946121064 -0.014044472010 -1039.86054924091 -0.001088030278 -1039.86064459236 -0.000095351446 -1039.86065905673 -0.000014464370 -1039.86043203284 0.000227023887 -1039.86044165460 -0.000009621760 -1039.86044011683 0.000001537778 -1039.86044218010 -0.000002063276 -1039.86044220296 -0.000000022856 -1039.86044220391 -0.000000000956 -1039.86044220396 -0.000000000046 -1039.86044220399 -0.000000000034 -1039.86044220 16 1.035025090968e+03 -6.754889399679e+03 2.513322855268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299558 IEndB= 299558 NGot= 939524096 MDV= 939333899 LenX= 939333899 LenY= 939241042 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. 9.95336087e-01 1.37483238e-02 2.81345220e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022541498 -0.030607800 0.007183917 -0.000334011 0.009938412 0.000929445 0.007091105 0.005717049 0.007321625 0.004986263 -0.014581346 -0.000260658 -0.012250401 -0.006101088 -0.003719935 -0.007762347 -0.008333514 0.000993287 0.000201712 0.013387399 -0.004765479 -0.001817590 0.013940430 -0.004126428 -0.001793136 0.000584267 -0.006493316 0.002943577 -0.003603355 0.005413363 0.004350345 -0.004850339 -0.003355931 0.000916743 0.003052206 0.004672387 -0.002702568 -0.002046810 -0.005169384 -0.005797043 0.000060604 0.002167070 -0.001144898 -0.006384245 0.003994713 -0.005981232 -0.001047546 -0.003247283 0.003140173 0.004889818 0.000216221 0.005946675 -0.003419494 0.001644990 -0.009985607 0.004280409 -0.004472238 -0.003507042 -0.003121954 -0.003466129 -0.006822522 0.004151913 -0.003075014 0.008755045 0.001019784 0.003242195 0.004287023 0.012864770 -0.002120995 0.007428365 0.010218270 0.004326804 0.002985095 0.002042709 0.003900341 0.003869209 -0.001089981 0.003630660 0.000026431 0.001759353 -0.003010804 0.001066209 0.004133216 -0.001907470 -0.001870368 -0.003763855 -0.001970757 0.001231400 -0.006018826 -0.000745340 0.002750461 -0.004023962 0.003690104 0.001013954 -0.000235619 0.002339217 0.000518622 0.001434029 -0.000873041 -0.000383562 0.001054211 0.001507416 -0.001074337 0.001525288 -0.000310775 0.001308443 0.000494027 0.001158566 0.000263514 -0.000767313 -0.000204349 0.000598152 0.002404972 0.000803965 0.000798437 -0.000353215 -0.001486148 0.000674916 -0.000750850 0.002323753 -0.000695503 -0.002407227 -0.000940316 0.001696845 0.000347708 0.000590913 0.002013059 -0.001976094 0.000219895 -0.001674721 0.000275066 0.000337981 0.000886184 -0.006736610 -0.000366884 0.004087540 -0.002381637 -0.003506855 -0.003486876 -0.001061367 0.002739620 -0.002412408 0.002960041 0.000328395 -0.002378554 -0.001091086 -0.000325276 0.000724871 0.002745936 0.004993839 0.002591187 0.001046979 0.000607098 -0.001068861 -0.000782416 0.000771753 -0.005743775 0.013027962 -0.002354773 -0.004579624 -0.002407835 -0.008037505 -0.007640163 0.002857407 -0.003311810 -0.008785905 -0.002268854 0.001575359 0.030607800 0.005313546 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1039.87456312080 -1039.87459180528 -0.000028684480 -1039.87459099487 0.000000810409 -1039.87459206407 -0.000001069201 -1039.87459208519 -0.000000021116 -1039.87459208977 -0.000000004584 -1039.87459209058 -0.000000000815 -1039.87459209067 -0.000000000085 -1039.87459209061 0.000000000059 -1039.87459209 9 1.034521102321e+03 -6.728462599212e+03 2.500319749276e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299558 IEndB= 299558 NGot= 939524096 MDV= 939333899 LenX= 939333899 LenY= 939241042 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.770278 -18.729398 -14.019314 -13.972120 -9.934779 -9.934772 -9.931907 -9.931468 -9.930177 -9.925757 -9.903333 -9.901428 -9.900216 -9.899172 -9.898551 -9.897884 -9.897020 -9.894942 -9.885489 -9.881257 -9.880100 -9.879331 -9.877676 -9.875916 -0.943660 -0.915097 -0.857088 -0.825764 -0.758398 -0.730264 -0.711245 -0.691201 -0.687991 -0.669881 -0.664665 -0.633350 -0.621089 -0.609171 -0.578113 -0.571969 -0.561667 -0.546997 -0.536506 -0.514836 -0.505336 -0.491896 -0.476474 -0.464568 -0.447121 -0.434763 -0.428052 -0.422063 -0.413203 -0.406257 -0.399325 -0.394894 -0.394151 -0.385879 -0.384321 -0.373390 -0.370726 -0.365834 -0.361858 -0.357240 -0.351199 -0.350477 -0.346808 -0.337558 -0.336574 -0.329643 -0.329119 -0.323509 -0.313683 -0.312982 -0.301528 -0.293848 -0.290138 -0.289095 -0.285109 -0.282695 -0.280151 -0.273725 -0.270902 -0.260973 -0.259670 -0.253767 -0.219528 -0.194646 -0.192478 -0.150578 -0.146493 -0.018729 0.007669 0.057224 0.067109 0.081150 0.090083 0.094164 0.097037 0.098416 0.104227 0.104824 0.109940 0.110709 0.113411 0.115768 0.120446 0.122349 0.130815 0.132295 0.136612 0.142055 0.146861 0.150885 0.151579 0.158884 0.159359 0.165682 0.171658 0.173481 0.176385 0.179042 0.180950 0.188291 0.189074 0.190017 0.190939 0.194120 0.195765 0.198643 0.199808 0.200708 0.204770 0.206140 0.212097 0.214828 0.218463 0.220178 0.224453 0.225638 0.230079 0.236405 0.243481 0.247632 0.248351 0.252913 0.265197 0.267487 0.271787 0.283782 0.287025 0.288066 0.297651 0.301390 0.301721 0.305201 0.308993 0.309098 0.323147 0.329098 0.335017 0.338549 0.341334 0.347510 0.349101 0.351102 0.352266 0.356944 0.366653 0.372769 0.377925 0.382239 0.388625 0.392221 0.401893 0.406744 0.412770 0.420711 0.423753 0.428427 0.438051 0.440128 0.444456 0.448911 0.457111 0.463602 0.470607 0.473990 0.480528 0.486891 0.491032 0.500051 0.506374 0.514224 0.524093 0.533343 0.543681 0.546638 0.560989 0.570171 0.593991 0.604201 0.610005 0.615108 0.640349 0.641783 0.676704 0.696247 0.725026 0.731779 0.742232 0.772437 0.785208 0.809427 0.820597 0.825426 0.836645 0.840923 0.845947 0.855295 0.873002 0.873576 0.887010 0.901605 0.916949 0.928795 0.937863 0.949711 0.963874 0.966736 0.979512 0.985206 0.990995 0.996158 1.002668 1.014680 1.016824 1.022329 1.042860 1.052452 1.066000 1.070164 1.081384 1.098102 1.100165 1.107130 1.117335 1.120749 1.125093 1.129764 1.137039 1.146485 1.152190 1.156332 1.163324 1.171176 1.176128 1.193660 1.195679 1.206965 1.218941 1.232623 1.244161 1.276601 1.288394 1.294903 1.297641 1.307040 1.343540 1.382051 1.385580 1.418242 1.441920 1.451582 1.463115 1.491449 1.579597 1.615840 1.803138 1.845543 22.361236 22.485814 22.508412 22.530214 22.576516 22.591394 22.599052 22.600746 22.616169 22.624818 22.652344 22.663377 22.667049 22.672318 22.681877 22.682944 22.692317 22.753168 22.781818 22.862011 31.540812 31.572320 41.580332 41.618352 29.116681 29.116255 22.048798 22.049087 15.956917 15.956952 15.958224 15.956853 15.954297 15.957898 15.958388 15.957645 15.957009 15.958513 15.958156 15.957575 15.954679 15.953739 15.953187 15.958634 15.957669 15.957772 15.952471 15.955717 2.528449 2.414147 1.790104 1.691102 1.575423 1.402605 1.416316 1.446213 1.528234 1.675516 1.434833 1.522903 1.529038 1.658059 1.582922 1.415149 1.494366 1.408363 1.513313 1.455881 1.314830 1.604061 1.196817 1.212310 1.486766 1.150008 1.269145 1.162948 1.279885 1.224810 1.123502 1.129804 1.143250 1.099126 1.125156 1.261558 1.124509 1.130311 1.211843 1.222152 1.151450 1.267241 1.296859 1.275806 1.436299 1.309693 1.288913 1.301260 1.208143 1.266389 1.296366 1.313251 1.404953 1.130498 1.557819 1.397238 1.497377 1.825151 1.139458 1.643715 1.382517 1.774693 1.897307 1.714058 1.521762 1.714572 1.828916 1.442895 1.779024 1.825086 1.393989 1.162962 1.387650 1.124794 1.066522 1.318836 1.141567 1.185614 1.264913 1.290521 1.182605 1.192499 1.210733 1.316351 1.308660 1.141096 1.084441 1.196960 1.379815 1.185031 1.425283 1.185439 1.483253 1.361898 1.414405 1.298941 1.344224 1.320775 1.243156 1.312146 1.352356 1.412761 1.391872 1.324669 1.357841 1.480241 1.491526 1.493192 1.349346 1.578901 1.237411 1.332545 1.318554 1.250423 1.450627 1.379026 1.335002 1.445984 1.374757 1.368950 1.612549 1.642900 1.600794 1.450787 1.356689 1.562532 1.583234 1.584853 1.536649 1.647265 1.589117 1.593954 1.502416 1.734070 1.816278 1.607415 1.534260 1.577117 1.585899 1.765230 1.710492 1.718278 1.559176 1.475811 1.717215 1.897201 1.702097 2.000724 1.759236 1.796692 1.758462 2.196931 2.412431 2.169118 2.309152 1.927829 2.190231 2.470312 2.464880 1.975239 1.942533 2.730418 2.052587 2.229212 2.224368 2.044657 1.938294 2.005551 2.022847 2.067032 2.264993 2.119160 2.213572 1.903196 1.801486 2.135278 2.063572 2.018065 2.477762 2.821305 2.148563 2.506053 2.554723 2.283748 1.867251 1.919129 2.134269 2.392926 2.552335 2.412916 2.727801 2.419489 2.526063 2.697819 2.596146 2.870706 2.573328 2.833065 2.751036 2.868538 2.686759 2.905097 2.978457 2.889322 2.921702 2.834263 2.721054 2.948127 2.892699 2.795486 2.873455 2.776963 2.992181 2.949171 2.816007 2.862214 2.640347 2.591856 2.645336 2.618345 2.714139 2.696911 2.628189 2.642234 2.774106 2.653528 2.704261 2.691191 2.706124 2.698728 2.744969 2.777608 2.773791 2.809308 2.887798 2.845647 2.830739 2.719254 2.842232 2.939215 2.811535 3.057602 3.005768 3.053291 2.878103 2.784476 2.745380 2.878223 3.031871 3.014511 2.948193 3.022178 4.086294 3.865026 5.298726 5.362284 57.408805 57.411542 57.412159 57.390482 57.411591 57.399445 57.412097 57.411516 57.400542 57.406875 57.396710 57.386330 57.381865 57.389783 57.388622 57.381172 57.388141 57.400675 57.401125 57.388738 80.071651 80.072676 105.842331 105.841448 1.034521102321D+03 PT14675.400S Thu Feb 8 22:01:49 2018 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 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13222 0.85953 0.93725 0.89464 1.12496 1.07203 1.28312 0.31654 0.31279 0.51258 1.13227 0.85940 0.94073 0.89489 1.09410 1.08117 1.27662 0.26077 0.29467 0.44018 1.15950 0.83080 0.82842 0.80200 1.01139 1.06044 0.90874 0.25113 0.27557 0.05803 1.15954 0.83071 0.83901 0.79489 0.91941 1.12530 0.92259 0.11702 0.32872 0.06327 1.17434 0.81419 0.73005 0.63368 0.93199 0.90132 0.79377 0.17787 0.13297 0.06538 1.17435 0.81419 0.73157 0.62598 0.84395 0.89874 0.88110 0.12212 0.11504 0.14477 1.17434 0.81420 0.73024 0.63375 0.90346 0.93907 0.78517 0.09465 0.22157 0.05975 1.17435 0.81419 0.73159 0.62514 0.85866 0.85706 0.90755 0.04857 0.16156 0.17575 1.17427 0.81423 0.72334 0.62415 0.88871 0.88045 0.89908 0.11802 0.12783 0.15957 1.17427 0.81421 0.72306 0.62454 0.91240 0.87858 0.87571 0.16504 0.14128 0.09567 1.17428 0.81428 0.72396 0.60704 0.88491 0.91493 0.86546 0.13845 0.19974 0.07698 1.17428 0.81422 0.72387 0.62044 0.86072 0.89524 0.90933 0.06643 0.16763 0.17711 1.17428 0.81421 0.72378 0.62036 0.87076 0.92115 0.87267 0.10822 0.18907 0.10273 1.17429 0.81427 0.72468 0.60464 0.90291 0.89407 0.86631 0.18477 0.15505 0.07904 1.17430 0.81406 0.72445 0.69188 0.88087 0.85766 0.90402 0.10622 0.16431 0.17984 1.17429 0.81409 0.72565 0.69260 0.80204 0.92214 0.92347 0.05974 0.20023 0.20513 1.17424 0.81385 0.74057 0.38630 0.87872 0.92085 0.83542 -0.02996 -0.18538 0.22680 1.17428 0.81381 0.74630 0.42304 0.89794 0.91422 0.81039 -0.16363 -0.14735 0.17208 1.17434 0.81370 0.76097 0.38313 0.93113 0.79214 0.84564 0.15770 0.08660 0.18666 1.17429 0.81380 0.74686 0.43278 0.89062 0.91347 0.81286 -0.01311 -0.04937 0.17365 1.17424 0.81389 0.74032 0.57037 0.92967 0.91564 0.82156 0.23041 0.11118 0.27424 1.17435 0.81381 0.76555 0.32552 0.92863 0.78087 0.86073 -0.04084 0.00886 0.17137 1.17414 0.81427 0.72225 0.71283 0.91219 0.91005 0.92897 0.19884 0.19768 0.24792 1.17432 0.81426 0.75133 0.67665 0.76007 0.96077 0.93100 0.08388 0.21528 0.16911 0.51415 0.28926 0.51128 0.24275 0.51460 0.26686 0.51406 0.29524 0.51328 0.25776 0.51429 0.29922 0.51462 0.31121 0.51580 0.27890 0.51420 0.28330 0.51135 0.27600 0.51200 0.28140 0.51446 0.28515 0.51565 0.26572 0.51435 0.29050 0.51237 0.28645 0.51545 0.29378 0.51571 0.29535 0.51220 0.28734 0.51466 0.29318 0.51688 0.27381 0.51295 0.28013 0.50900 0.25734 0.51108 0.28145 0.50717 0.23685 0.51297 0.20406 0.51045 0.25115 0.51686 0.28096 0.50652 0.23294 0.44024 0.17144 0.51739 0.26231 0.51580 0.24886 0.51739 0.26071 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.445648 -0.274814 -0.186014 -0.100458 -0.355554 -0.351804 -0.356193 -0.354422 -0.409656 -0.404779 -0.400021 -0.409281 -0.397234 -0.400019 -0.497610 -0.519383 0.238586 0.358919 -0.132003 0.104139 -0.581510 0.211142 -0.819147 -0.536679 0.196588 0.245970 0.218541 0.190702 0.228961 0.186485 0.174165 0.205302 0.202501 0.212652 0.206600 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 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 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13229 0.85944 0.94036 0.91091 1.11657 1.07170 1.26476 0.27890 0.34323 0.52236 1.13231 0.85939 0.94178 0.90303 1.04616 1.08888 1.29675 0.23104 0.32318 0.46320 1.15942 0.83086 0.81906 0.80277 1.02590 1.06065 0.91893 0.27046 0.27520 0.07359 1.15941 0.83086 0.82913 0.76833 0.90792 1.13868 0.96126 0.08709 0.32557 0.09163 1.17433 0.81418 0.73046 0.62901 0.94291 0.90400 0.78040 0.18961 0.13079 0.05407 1.17435 0.81419 0.73191 0.62522 0.83028 0.89976 0.89397 0.11035 0.10974 0.15516 1.17434 0.81420 0.73035 0.63375 0.89558 0.93375 0.79931 0.08479 0.21911 0.08144 1.17435 0.81420 0.73166 0.62554 0.86653 0.85409 0.90323 0.06095 0.15224 0.17291 1.17428 0.81424 0.72286 0.63073 0.88711 0.87615 0.90087 0.11623 0.12260 0.16043 1.17428 0.81422 0.72269 0.63097 0.91660 0.87485 0.87052 0.17314 0.13599 0.08896 1.17430 0.81429 0.72341 0.61741 0.88023 0.91615 0.85835 0.13433 0.19997 0.07874 1.17429 0.81423 0.72412 0.62122 0.85756 0.89133 0.90886 0.05956 0.16956 0.17761 1.17429 0.81422 0.72378 0.62325 0.86360 0.91866 0.87555 0.08402 0.18707 0.12626 1.17431 0.81428 0.72418 0.61303 0.89777 0.89168 0.86258 0.18608 0.15344 0.08087 1.17431 0.81406 0.72479 0.70124 0.88479 0.84508 0.90818 0.11264 0.14645 0.19078 1.17429 0.81411 0.72794 0.67481 0.79227 0.90948 0.94733 0.04148 0.16816 0.22986 1.17428 0.81388 0.73793 0.42885 0.86895 0.91426 0.83209 -0.05847 -0.18220 0.24649 1.17432 0.81382 0.74662 0.43527 0.89971 0.90488 0.80069 -0.17250 -0.12877 0.18411 1.17438 0.81372 0.75703 0.42411 0.92133 0.79893 0.82622 0.13515 0.10875 0.18722 1.17433 0.81387 0.74442 0.46011 0.88908 0.90076 0.80450 -0.03873 -0.08092 0.19484 1.17427 0.81389 0.74045 0.58496 0.93951 0.90297 0.80604 0.22002 0.10721 0.27783 1.17440 0.81385 0.76293 0.36122 0.91580 0.77942 0.84831 -0.06734 0.03519 0.19532 1.17417 0.81429 0.72029 0.72887 0.91878 0.90281 0.91384 0.25043 0.21874 0.21222 1.17435 0.81431 0.74799 0.68202 0.72504 0.96796 0.94069 0.07300 0.22436 0.18304 0.51222 0.29257 0.51420 0.23385 0.51609 0.26042 0.51197 0.29653 0.51671 0.24978 0.51036 0.31344 0.51050 0.32543 0.51735 0.27401 0.51320 0.28349 0.51115 0.26932 0.51193 0.27433 0.51331 0.28559 0.51503 0.26503 0.51303 0.29570 0.51238 0.29024 0.51398 0.29552 0.51409 0.29790 0.51244 0.28815 0.51305 0.29792 0.51585 0.27409 0.51454 0.25288 0.51122 0.25055 0.51226 0.27354 0.50906 0.25374 0.50973 0.20508 0.51003 0.26738 0.50962 0.27322 0.50745 0.21054 0.43660 0.16051 0.51207 0.26871 0.51393 0.25146 0.51211 0.27064 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.440535 -0.285719 -0.236847 -0.099871 -0.349763 -0.344937 -0.366618 -0.355690 -0.405509 -0.402228 -0.397165 -0.398354 -0.390701 -0.398223 -0.502329 -0.479738 0.223936 0.341840 -0.146851 0.137741 -0.567154 0.180915 -0.854430 -0.532754 0.195207 0.251949 0.223481 0.191496 0.233514 0.176197 0.164075 0.208645 0.203302 0.219526 0.213739 0.201099 0.219943 0.191278 0.197372 0.190500 0.188002 0.199417 0.189033 0.210057 0.232581 0.238238 0.214203 0.237201 0.285185 0.222589 0.217165 0.282010 0.402893 0.219224 0.234611 0.217253 0.00000 1.03634241e+00 -2.82599975e-02 -8.87847656e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6341 -0.0718 -0.2257 2.6447 -118.6290 -147.7522 -144.3905 -3.9535 2.4583 0.3315 18.2949 -10.8283 -7.4666 -3.9535 2.4583 0.3315 64.0433 2.8000 -10.4509 -19.4740 0.3931 1.2637 7.8898 -2.9049 -13.2964 6.6653 -10525.7078 -3463.6490 -833.3731 -85.4125 70.8027 -65.6801 -110.0518 52.0566 -82.4998 -2257.9154 -1923.7419 -721.2411 -43.0936 47.6704 7.5320 0 -1039.8745921 5.095E-9 6.185E-5 13.6018178,-8.0505588,-5.551259,-2.9393129,1.8276577,0.2464526 C01 [X(C20H32N2O2)] 1.0363424 -0.02826 -0.0887848 @ -0.000353730 0.000056943 -0.000000526 0.000049477 -0.000048312 -0.000020839 0.000021088 -0.000050208 -0.000029970 -0.000046520 0.000048340 -0.000011129 0.000004180 0.000054835 -0.000103285 0.000060384 -0.000054214 0.000074273 -0.000020043 0.000025891 0.000095486 -0.000003514 -0.000046136 -0.000089903 0.000041934 -0.000027889 -0.000008025 -0.000007844 0.000010164 -0.000034376 -0.000038307 0.000001039 -0.000001981 0.000014632 -0.000036139 -0.000000977 0.000005844 -0.000004644 0.000037604 0.000003538 0.000049901 -0.000021131 -0.000026484 0.000128789 0.000099004 0.000056056 -0.000031295 0.000023365 -0.000010817 0.000072576 -0.000042978 -0.000074618 0.000070875 -0.000040844 0.000079930 -0.000392771 0.000075996 -0.000009143 0.000012023 -0.000011107 0.000000524 -0.000073685 -0.000011957 -0.000002560 0.000210285 0.000041919 -0.000039342 0.000011220 -0.000011279 0.000008297 0.000013582 0.000058715 -0.000018332 -0.000001404 0.000028301 0.000021909 -0.000010485 0.000017825 -0.000016786 0.000003716 -0.000028086 -0.000034531 0.000010018 -0.000036657 -0.000024568 -0.000024478 -0.000008420 0.000012753 -0.000009416 -0.000018833 0.000006532 0.000025072 0.000027660 0.000013790 0.000025487 -0.000000611 -0.000000070 0.000008079 -0.000015916 -0.000018332 0.000017723 0.000001446 -0.000007664 -0.000002607 -0.000002515 0.000003185 -0.000005124 0.000000123 0.000010075 -0.000007315 -0.000026270 0.000016055 0.000006830 -0.000018281 0.000005757 0.000003574 0.000006158 0.000008207 0.000004689 0.000026378 -0.000001159 -0.000005019 -0.000028143 0.000003757 0.000007944 -0.000003592 -0.000008175 -0.000015628 0.000016375 -0.000023556 -0.000006677 0.000012622 -0.000000920 -0.000044662 -0.000012691 0.000032993 -0.000035597 -0.000015209 -0.000025567 0.000017125 -0.000022857 -0.000018941 -0.000007989 -0.000011024 -0.000030944 0.000031791 -0.000035414 0.000053592 -0.000001809 0.000055251 0.000047155 0.000014918 0.000003264 0.000009340 -0.000008729 0.000019617 0.000356414 0.000024861 0.000000008 -0.000019355 -0.000007565 -0.000039377 -0.000029501 0.000011775 0.000013822 -0.000036074 -0.000020265 0.000028990 300.2261999999998 AuxInfo=1/0/N:23,24,14,11,12,13,9,10,7,8,5,6,21,16,15,20,18,17,22,19,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:13.3,16.3,17.3,18.3,19.3,20.3/rA:56OONNCCCCCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s5;s6;s9s10;s7;s8;s12s13;s3;s4;s15;s16;s1s17s18;s17;s18;s2s20s21;s20;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s21;s23;s23;s23;s1;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000251648 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C20H32N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:23,24,14,11,12,13,9,10,7,8,5,6,21,16,15,20,18,17,22,19,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:13.3,16.3,17.3,18.3,19.3,20.3/rA:56OONNCCCCCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s5;s6;s9s10;s7;s8;s12s13;s3;s4;s15;s16;s1s17s18;s17;s18;s2s20s21;s20;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s21;s23;s23;s23;s1;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24719.inp" -scrdir="/scratch/" chk=000251648-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 000251648 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000428 0.000089 0.060716 0.023113 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.178262e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2153.7471473789 304 704 304 91 91 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 56 56 56 1.00e+00 60 F C20H32N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:23,24,14,11,12,13,9,10,7,8,5,6,21,16,15,20,18,17,22,19,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:13.3,16.3,17.3,18.3,19.3,20.3/rA:56OONNCCCCCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s5;s6;s9s10;s7;s8;s12s13;s3;s4;s15;s16;s1s17s18;s17;s18;s2s20s21;s20;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s21;s23;s23;s23;s1;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3426698 0.1211316 0.0975408 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= 21736 NPrTT= 108480 LenC2= 18221 LenP2D= 55224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.31D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 290 290 290 290 290 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1039.44016949117 -1039.56259527329 -0.122425782119 -1039.84262469110 -0.280029417816 -1039.84560733540 -0.002982644301 -1039.87292086462 -0.027313529220 -1039.87432334879 -0.001402484168 -1039.87450170147 -0.000178352676 -1039.87453239805 -0.000030696586 -1039.87446515429 0.000067243760 -1039.87447237010 -0.000007215803 -1039.87447094144 0.000001428652 -1039.87447326942 -0.000002327978 -1039.87447332147 -0.000000052049 -1039.87447332276 -0.000000001292 -1039.87447332296 -0.000000000197 -1039.87447332296 0.000000000003 -1039.87447332298 -0.000000000022 -1039.87447332 17 1.034521744545e+03 -6.728463717538e+03 2.500320352292e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300070 IEndB= 300070 NGot= 939524096 MDV= 939333387 LenX= 939333387 LenY= 939240530 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523228 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= 710000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 3.91D+02 8.09D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 1.62D+02 2.51D+00. 168 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 3.37D-01 3.72D-02. 168 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 8.73D-05 5.30D-04. 77 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 9.20D-09 1.16D-05. 4 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 9.04D-13 8.05D-08. 1 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 1.95D-15 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 754 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.041 5.941 247.502 14.434 -1.236 178.059 431.939 4.116 455.728 37.733 8.601 300.860 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9685.300S Thu Feb 8 22:42:26 2018 -18.77027 -18.72940 -14.01931 -13.97212 -9.93477 -9.93476 -9.93191 -9.93146 -9.93016 -9.92575 -9.90332 -9.90143 -9.90021 -9.89917 -9.89855 -9.89788 -9.89700 -9.89493 -9.88547 -9.88125 -9.88009 -9.87933 -9.87766 -9.87591 -0.94365 -0.91509 -0.85709 -0.82576 -0.75839 -0.73026 -0.71124 -0.69120 -0.68799 -0.66988 -0.66466 -0.63335 -0.62108 -0.60917 -0.57811 -0.57197 -0.56167 -0.54699 -0.53650 -0.51483 -0.50534 -0.49189 -0.47647 -0.46456 -0.44712 -0.43475 -0.42805 -0.42206 -0.41320 -0.40626 -0.39932 -0.39489 -0.39415 -0.38588 -0.38432 -0.37339 -0.37072 -0.36583 -0.36186 -0.35724 -0.35120 -0.35048 -0.34680 -0.33755 -0.33657 -0.32964 -0.32912 -0.32350 -0.31368 -0.31298 -0.30152 -0.29385 -0.29014 -0.28909 -0.28511 -0.28270 -0.28015 -0.27372 -0.27090 -0.26097 -0.25967 -0.25376 -0.21952 -0.19465 -0.19248 -0.15058 -0.14649 -0.01872 0.00767 0.05723 0.06711 0.08116 0.09008 0.09417 0.09703 0.09842 0.10423 0.10482 0.10994 0.11073 0.11342 0.11577 0.12045 0.12236 0.13082 0.13230 0.13662 0.14207 0.14687 0.15090 0.15158 0.15888 0.15936 0.16568 0.17166 0.17348 0.17639 0.17904 0.18095 0.18830 0.18908 0.19002 0.19095 0.19412 0.19577 0.19865 0.19981 0.20071 0.20477 0.20614 0.21211 0.21484 0.21847 0.22018 0.22446 0.22564 0.23008 0.23641 0.24348 0.24763 0.24836 0.25291 0.26521 0.26749 0.27179 0.28378 0.28703 0.28807 0.29765 0.30140 0.30173 0.30520 0.30900 0.30910 0.32315 0.32911 0.33506 0.33860 0.34141 0.34752 0.34910 0.35112 0.35229 0.35695 0.36666 0.37280 0.37795 0.38225 0.38866 0.39224 0.40194 0.40680 0.41277 0.42071 0.42375 0.42842 0.43809 0.44013 0.44448 0.44891 0.45712 0.46362 0.47061 0.47402 0.48057 0.48689 0.49106 0.50006 0.50640 0.51425 0.52411 0.53334 0.54369 0.54668 0.56101 0.57018 0.59400 0.60421 0.61001 0.61512 0.64036 0.64178 0.67672 0.69622 0.72503 0.73180 0.74224 0.77242 0.78523 0.80945 0.82059 0.82544 0.83665 0.84093 0.84598 0.85530 0.87301 0.87358 0.88704 0.90162 0.91694 0.92879 0.93786 0.94973 0.96388 0.96674 0.97953 0.98521 0.99100 0.99618 1.00270 1.01468 1.01684 1.02234 1.04287 1.05246 1.06602 1.07017 1.08139 1.09810 1.10018 1.10714 1.11734 1.12075 1.12509 1.12976 1.13705 1.14649 1.15220 1.15634 1.16333 1.17119 1.17613 1.19366 1.19569 1.20698 1.21895 1.23263 1.24418 1.27661 1.28840 1.29490 1.29770 1.30705 1.34357 1.38206 1.38558 1.41825 1.44192 1.45157 1.46312 1.49145 1.57960 1.61585 1.80314 1.84553 22.36125 22.48582 22.50842 22.53022 22.57652 22.59139 22.59906 22.60075 22.61618 22.62482 22.65234 22.66338 22.66705 22.67232 22.68189 22.68295 22.69232 22.75318 22.78183 22.86202 31.54082 31.57232 41.58034 41.61835 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.440537 -0.285746 -0.236750 -0.099913 -0.349477 -0.345001 -0.366601 -0.355425 -0.405756 -0.402436 -0.396995 -0.398363 -0.390786 -0.398083 -0.502512 -0.479775 0.224299 0.342300 -0.147245 0.137796 -0.567412 0.180857 -0.854418 -0.532752 0.195124 0.251896 0.223483 0.191506 0.233518 0.176180 0.164022 0.208576 0.203317 0.219552 0.213800 0.201153 0.219951 0.191252 0.197367 0.190488 0.187988 0.199412 0.188984 0.210035 0.232600 0.238235 0.214154 0.237188 0.285275 0.222561 0.217144 0.281995 0.402874 0.219227 0.234615 0.217257 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 O O N N C C C C C C C C C C C C C C C C C C C C -0.037663 -0.285746 -0.236750 -0.099913 0.097544 0.069989 0.043096 0.017173 0.017114 0.012517 0.014208 -0.010507 -0.003386 0.000936 -0.031677 -0.028434 0.224299 0.342300 -0.147245 0.137796 -0.282137 0.180857 -0.132718 0.138348 0.00000 -1.03769946e+00 -1.44910648e-02 7.98537781e-02 2.96041391e+02 5.94084220e+00 2.47501956e+02 1.44339493e+01 -1.23603034e+00 1.78058828e+02 -17.6973 -6.5993 -0.0005 -0.0002 0.0003 1.0720 23.9121 29.5340 37.8344 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3229 29.2214 37.5095 46.4545 57.2829 60.2980 75.8765 107.9493 123.3563 133.3553 137.5460 164.1865 184.8287 205.7673 221.6740 230.8681 243.8590 251.9180 257.0128 289.4055 297.8718 303.5312 307.6520 325.2618 343.0486 388.1728 391.6070 410.8651 432.1473 441.1522 449.4759 452.9859 457.6467 469.5457 510.4684 534.5868 556.4595 568.8436 618.1815 642.6017 665.3459 702.5901 748.5101 767.4181 774.6273 804.6526 805.5317 835.5208 850.3565 852.0522 854.4930 858.2519 895.0541 899.9180 912.6520 947.7475 956.5139 957.7429 969.3679 980.6120 985.1036 993.9683 1002.7076 1038.6379 1044.3849 1048.6701 1060.0866 1069.6934 1080.6003 1084.6965 1101.5462 1110.8658 1112.4627 1113.6472 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