Gaussian 09 GINC-KIMIK2076 CBGUSER 000031270 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 262.19809999999984 0 1 AuxInfo=1/0/N:20,15,13,11,9,7,5,4,6,8,10,12,14,16,19,21,18,17,3,2,1/CRV:14.3,15.3/rA:58OONCCCCCCCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1;s3s17;s16s17;s15;s2s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s3;s3;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5271.inp" -scrdir="/scratch/" chk=000031270.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000031270 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 16 16 14 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 1 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 20 20 20 21 21 17 57 21 58 18 55 56 5 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 16 42 43 20 44 45 19 46 18 19 47 21 48 49 50 51 52 53 54 1.4333 0.9728 1.4214 0.9725 1.4695 1.0193 1.0192 1.5303 1.5312 1.0967 1.0966 1.5314 1.0973 1.097 1.5301 1.0967 1.0966 1.5303 1.0971 1.0971 1.5317 1.097 1.097 1.5305 1.0966 1.0967 1.5321 1.0975 1.0975 1.5296 1.0968 1.0968 1.5297 1.0978 1.0977 1.5285 1.0969 1.0968 1.5013 1.0965 1.0962 1.5203 1.0962 1.0963 1.3422 1.0889 1.5478 1.5033 1.0972 1.5343 1.0973 1.0886 1.0947 1.0946 1.0946 1.0938 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 21 18 18 55 5 5 5 6 6 22 4 4 4 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 14 14 38 11 11 11 15 15 40 12 12 12 16 16 42 13 13 13 20 20 44 14 14 19 1 1 1 18 18 19 3 3 3 17 17 21 16 16 17 15 15 15 50 50 51 2 2 2 18 18 53 1 2 3 3 3 4 4 4 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 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 57 58 55 56 56 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 20 44 45 44 45 45 19 46 46 18 19 47 19 47 47 17 21 48 21 48 48 17 49 49 50 51 52 51 52 52 18 53 54 53 54 54 107.6753 107.104 109.4956 109.6019 106.391 111.2055 109.5828 109.3953 109.5059 109.8753 107.1883 113.4426 109.0751 109.396 108.811 109.1522 106.7451 111.2292 109.7458 109.6205 109.5411 109.4271 107.1882 113.4404 109.0124 108.9577 109.0624 109.4017 106.749 113.4592 109.382 109.2814 108.8299 108.9117 106.758 111.2113 109.5434 109.4291 109.6773 109.7009 107.1908 115.8484 108.6987 108.4431 108.5313 108.6045 106.3064 111.3314 109.6619 109.4765 109.4591 109.6656 107.1526 113.3896 108.7221 108.8168 109.4757 109.6352 106.5706 111.3284 109.4947 109.654 109.5106 109.6383 107.1196 111.0964 109.6562 109.8478 110.455 108.6584 107.0347 111.4854 109.8466 109.8837 109.2349 109.0678 107.2207 127.4052 115.1308 117.4513 108.9546 105.9471 107.7438 113.6615 109.9283 110.3629 108.5223 108.6848 107.3048 113.7314 109.5631 108.8368 127.3828 116.6016 115.9843 111.0132 110.9939 110.2559 108.3088 108.0739 108.0889 110.3909 107.3101 107.9477 110.9836 111.586 108.4702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 57 57 57 58 58 58 55 55 55 56 56 56 6 6 6 22 22 22 23 23 23 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 12 12 42 42 43 43 13 13 13 44 44 44 45 45 45 14 14 46 46 1 1 1 19 19 19 47 47 47 1 1 18 18 47 47 3 3 3 17 17 17 48 48 48 1 1 1 2 2 2 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 17 17 17 21 21 21 18 18 18 18 18 18 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 19 19 19 19 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 18 19 47 18 53 54 17 21 48 17 21 48 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 20 44 45 20 44 45 20 44 45 19 46 19 46 19 46 50 51 52 50 51 52 50 51 52 17 49 17 49 3 21 48 3 21 48 3 21 48 16 49 16 49 16 49 2 53 54 2 53 54 2 53 54 174.4179 -62.9351 55.1903 -179.7945 -58.7294 57.9991 -177.1276 58.7231 -58.8164 -60.778 175.0727 57.5332 177.0524 55.5978 -60.8218 55.843 -65.6115 177.9688 -61.4004 177.1451 60.7254 178.687 -59.9345 57.5359 -60.0587 61.3199 178.7902 57.4202 178.7988 -63.7309 -176.9608 -55.2312 60.9141 -55.3586 66.371 -177.4837 60.778 -177.4924 -61.3471 -179.0742 -57.3623 59.1817 59.4277 -178.8604 -62.3163 -57.8099 63.902 -179.5539 -179.4847 -58.0827 59.1605 58.8137 -179.7844 -62.5412 -57.6068 63.7951 -178.9616 -179.0582 -56.5919 58.5804 58.9222 -178.6115 -63.4392 -57.1082 65.3582 -179.4695 -178.4629 -57.177 60.1165 60.2134 -178.5006 -61.2071 -57.2671 64.0188 -178.6877 -177.4022 -55.3873 60.3101 60.0431 -177.9421 -62.2447 -55.1262 66.8886 -177.414 -178.6355 -57.3992 59.8604 59.9603 -178.8034 -61.5439 -57.3252 63.9111 -178.8294 179.7353 -57.8829 59.4821 58.1412 -179.477 -62.112 -58.4327 63.9491 -178.6859 178.6292 -60.141 57.5849 57.4022 178.632 -63.6421 -59.8575 61.3723 179.0982 119.3067 -62.0349 -2.611 176.0473 -119.7376 58.9207 -60.3349 60.1859 179.9287 178.0797 -61.3995 58.3433 61.1842 -178.295 -58.5522 179.9989 -2.1289 1.3677 179.2398 -65.5228 55.5654 177.6064 176.5953 -62.3164 59.7246 52.3346 173.4229 -64.5361 115.2655 -62.618 -125.1287 56.9878 -1.1032 -178.9866 -57.2786 -176.1304 62.7619 -178.2759 62.8723 -58.2354 59.2821 -59.5698 179.3225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 328 348 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 58 58 58 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= 20100 NPrTT= 98455 LenC2= 12474 LenP2D= 37980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.06D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 328 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00310 0.00332 0.00343 0.00352 0.00360 0.00364 0.00366 0.00369 0.00372 0.00383 0.00388 0.00423 0.00499 0.00569 0.00729 0.00772 0.00856 0.01271 0.01604 0.01794 0.02878 0.03040 0.03440 0.03442 0.03447 0.03452 0.03456 0.03462 0.03470 0.03471 0.03503 0.03551 0.03939 0.04148 0.04221 0.04664 0.04800 0.04804 0.04804 0.04806 0.04810 0.04811 0.04814 0.04815 0.04823 0.04871 0.04928 0.05063 0.05472 0.05543 0.05548 0.05617 0.05790 0.05819 0.06055 0.08114 0.08406 0.08407 0.08444 0.08453 0.08455 0.08466 0.08475 0.08478 0.08481 0.08484 0.08496 0.09377 0.11457 0.12259 0.12270 0.12282 0.12292 0.12298 0.12301 0.12306 0.12309 0.12313 0.12320 0.12467 0.12874 0.13551 0.15717 0.15987 0.15998 0.16001 0.16009 0.16027 0.16049 0.16169 0.16412 0.16987 0.17903 0.18579 0.20376 0.21275 0.21884 0.21905 0.21906 0.21909 0.21910 0.21911 0.21918 0.21930 0.21972 0.22022 0.22048 0.22230 0.22864 0.25574 0.28485 0.29116 0.29239 0.29291 0.29308 0.29335 0.29386 0.29401 0.29415 0.29442 0.29545 0.29685 0.30133 0.30902 0.32012 0.32274 0.32379 0.33931 0.33944 0.33952 0.33973 0.33987 0.34000 0.34006 0.34007 0.34015 0.34018 0.34023 0.34032 0.34040 0.34043 0.34047 0.34053 0.34059 0.34063 0.34065 0.34071 0.34091 0.34096 0.34102 0.34105 0.34228 0.34257 0.34282 0.34289 0.34344 0.34643 0.34961 0.34980 0.37051 0.40278 0.41886 0.44513 0.44947 0.52662 0.53004 0.56883 RFO step: Lambda=-1.00603687D-07. 1 2 3 0.00145236 0.00000324 0.00000000 0.00000215 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 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 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 2.80804 1.87250 2.79948 1.86893 2.78890 1.94010 1.93789 2.92003 2.92031 2.09807 2.09843 2.92025 2.09829 2.09815 2.92018 2.09818 2.09807 2.92015 2.09817 2.09842 2.92008 2.09844 2.09778 2.92053 2.09816 2.09829 2.91957 2.09780 2.09826 2.92027 2.09826 2.09846 2.93462 2.09765 2.09494 2.92130 2.09825 2.09839 2.85835 2.09290 2.09955 2.91789 2.09633 2.09651 2.56871 2.08583 2.93294 2.86169 2.10359 2.89883 2.11396 2.07942 2.09105 2.09109 2.08949 2.09468 2.08760 1.87905 1.90420 1.94152 1.98730 1.95696 1.98048 1.90715 1.90570 1.90692 1.90595 1.85333 1.97774 1.90784 1.90670 1.90702 1.90684 1.85360 1.97650 1.90730 1.90687 1.90867 1.90661 1.85387 1.98007 1.90689 1.90627 1.90689 1.90615 1.85329 1.98047 1.90499 1.90747 1.90595 1.90732 1.85335 1.97830 1.90693 1.90735 1.90684 1.90680 1.85347 1.97345 1.90846 1.90793 1.90974 1.90624 1.85422 1.97990 1.90678 1.90646 1.90666 1.90641 1.85337 1.97316 1.90643 1.91506 1.90602 1.90342 1.85607 1.97842 1.90824 1.90832 1.90575 1.90558 1.85336 1.96609 1.91539 1.88817 1.91959 1.90951 1.86191 1.97293 1.90488 1.90473 1.91198 1.91162 1.85390 2.19568 2.01991 2.06752 1.87418 1.91353 1.91142 1.98203 1.88161 1.90003 1.93596 1.88706 1.96947 1.94891 1.85640 1.86579 2.15952 2.09380 2.02944 1.93670 1.93714 1.94716 1.87747 1.88132 1.88124 1.84393 1.92778 1.94374 1.93017 1.90173 1.91543 -3.10868 -0.94780 1.13587 2.95717 -1.23821 0.89488 2.94449 0.80212 -1.25773 -1.10703 3.03379 0.97395 3.14063 1.00921 -1.01221 1.00796 -1.12346 3.13831 -1.01221 3.13956 1.11814 3.12347 -1.02741 0.99413 -1.02692 1.10538 3.12692 0.99325 3.12555 -1.13609 3.13266 -1.01838 1.00191 -1.01866 1.11349 3.13378 1.00238 3.13453 -1.12837 3.13744 -1.01592 1.00404 1.00590 3.13572 -1.12750 -1.01625 1.11357 3.13353 3.14072 -1.01156 1.00956 1.00856 3.13947 -1.12260 -1.01165 1.11925 3.14037 3.10799 -1.04277 0.98043 0.97870 3.11113 -1.14886 -1.04172 1.09071 3.11391 3.13759 -1.01394 1.00649 1.00663 3.13829 -1.12447 -1.01413 1.11753 3.13796 3.12744 -1.02974 0.99855 0.99573 3.12174 -1.13316 -1.02724 1.09877 3.12705 3.14148 -1.01117 1.01109 1.00975 3.14029 -1.12064 -1.01058 1.11995 -3.14097 3.05817 -1.07997 0.94517 0.93193 3.07698 -1.18107 -1.08961 1.05544 3.08058 3.14153 -1.00929 1.00975 1.00961 -3.14122 -1.12218 -1.00974 1.12262 -3.14153 2.09393 -1.03489 -0.04876 3.10560 -2.08848 1.06588 -1.03970 1.04694 -3.13788 3.11511 -1.08143 1.01693 1.08823 -3.10832 -1.00995 -3.10790 0.00119 0.02061 3.12970 -1.42615 0.68000 2.70938 2.73858 -1.43846 0.59092 0.63195 2.73809 -1.51572 2.03522 -1.07497 -2.15166 1.02133 -0.05543 3.11756 -1.11590 3.08105 0.97427 3.03283 0.94660 -1.16018 1.00917 -1.07706 3.09935 -0.00003 -0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 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0.00017 0.00013 0.00015 0.00008 0.00016 0.00019 0.00012 0.00065 0.00066 0.00058 0.00054 0.00054 0.00047 0.00058 0.00058 0.00051 0.00014 0.00007 0.00014 0.00014 0.00007 0.00014 0.00020 0.00013 0.00020 0.00033 0.00033 0.00030 0.00031 0.00030 0.00028 0.00038 0.00038 0.00035 -0.00021 -0.00019 -0.00021 -0.00014 -0.00012 -0.00013 -0.00020 -0.00018 -0.00019 0.00015 0.00020 0.00013 0.00011 0.00017 0.00009 0.00015 0.00021 0.00013 0.00092 0.00088 0.00076 0.00087 0.00084 0.00072 0.00087 0.00083 0.00072 0.00034 0.00031 0.00028 0.00027 0.00025 0.00021 0.00033 0.00031 0.00027 0.00167 0.00157 0.00171 0.00161 0.00179 0.00169 -0.00022 -0.00027 -0.00028 -0.00021 -0.00025 -0.00026 -0.00019 -0.00023 -0.00024 -0.00038 -0.00019 -0.00028 -0.00008 -0.00090 -0.00107 -0.00092 -0.00099 -0.00115 -0.00100 -0.00096 -0.00112 -0.00097 -0.00053 -0.00072 -0.00041 -0.00060 -0.00026 -0.00045 -0.00072 -0.00072 -0.00062 -0.00066 -0.00066 -0.00055 -0.00082 -0.00082 -0.00071 -0.00004 -0.00004 0.00000 -0.00001 -0.00002 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0.00003 0.00002 -0.00001 0.00001 0.00000 0.00004 -0.00003 0.00001 0.00012 0.00001 0.00021 -0.00005 -0.00003 -0.00001 0.00000 -0.00002 -0.00007 -0.00005 0.00010 -0.00004 -0.00022 -0.00004 0.00005 0.00012 -0.00001 -0.00004 -0.00003 0.00005 -0.00011 -0.00004 0.00003 0.00001 0.00001 0.00002 -0.00003 -0.00005 0.00004 0.00005 0.00000 0.00004 -0.00007 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00005 0.00014 -0.00007 0.00003 0.00002 -0.00009 -0.00004 0.00007 -0.00003 0.00001 0.00002 0.00000 -0.00007 -0.00015 0.00002 0.00004 0.00002 0.00004 0.00004 -0.00001 0.00005 0.00002 0.00002 0.00002 -0.00010 0.00010 -0.00008 -0.00005 -0.00005 0.00005 0.00002 0.00004 0.00000 0.00000 -0.00002 0.00003 -0.00006 0.00010 0.00002 0.00003 0.00005 -0.00008 -0.00013 0.00001 0.00003 0.00000 0.00005 -0.00002 -0.00007 0.00000 0.00006 -0.00007 0.00026 0.00020 -0.00031 -0.00025 0.00023 -0.00014 0.00002 -0.00002 -0.00019 0.00011 0.00035 -0.00027 -0.00027 0.00017 0.00010 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00005 -0.00015 0.00017 0.00005 -0.00011 -0.00001 0.00209 0.00208 0.00185 -0.00595 -0.00593 -0.00593 0.00165 0.00151 0.00198 0.00149 0.00135 0.00182 -0.00044 -0.00044 -0.00043 -0.00048 -0.00048 -0.00047 -0.00032 -0.00032 -0.00031 -0.00066 -0.00066 -0.00070 -0.00060 -0.00061 -0.00065 -0.00073 -0.00073 -0.00078 -0.00019 -0.00020 -0.00024 -0.00017 -0.00018 -0.00023 -0.00019 -0.00020 -0.00025 -0.00085 -0.00078 -0.00085 -0.00087 -0.00079 -0.00087 -0.00080 -0.00073 -0.00080 0.00028 0.00032 0.00023 0.00027 0.00032 0.00023 0.00032 0.00037 0.00028 0.00020 0.00013 0.00022 0.00018 0.00011 0.00020 0.00027 0.00020 0.00029 0.00056 0.00061 0.00053 0.00054 0.00059 0.00051 0.00061 0.00066 0.00058 -0.00037 -0.00042 -0.00046 -0.00030 -0.00036 -0.00040 -0.00038 -0.00044 -0.00048 0.00015 0.00016 0.00008 0.00008 0.00009 0.00002 0.00018 0.00019 0.00011 0.00072 0.00087 0.00074 0.00079 0.00094 0.00081 0.00076 0.00091 0.00078 0.00019 0.00028 0.00021 0.00017 0.00027 0.00020 0.00024 0.00034 0.00026 0.00249 0.00263 0.00235 0.00250 0.00254 0.00268 -0.00014 -0.00016 -0.00015 -0.00023 -0.00024 -0.00024 -0.00016 -0.00017 -0.00017 -0.00007 -0.00005 -0.00022 -0.00019 -0.00039 -0.00032 -0.00039 -0.00066 -0.00060 -0.00066 -0.00049 -0.00043 -0.00049 -0.00040 -0.00043 -0.00009 -0.00011 -0.00006 -0.00008 -0.00134 -0.00122 -0.00117 -0.00142 -0.00130 -0.00125 -0.00174 -0.00162 -0.00157 2.80802 1.87249 2.79943 1.86892 2.78905 1.94011 1.93790 2.92000 2.92023 2.09809 2.09846 2.92021 2.09829 2.09816 2.92015 2.09819 2.09808 2.92012 2.09817 2.09842 2.92006 2.09844 2.09780 2.92046 2.09818 2.09831 2.91959 2.09780 2.09823 2.92023 2.09828 2.09846 2.93457 2.09764 2.09495 2.92124 2.09826 2.09841 2.85834 2.09293 2.09956 2.91788 2.09634 2.09651 2.56874 2.08579 2.93295 2.86182 2.10359 2.89903 2.11391 2.07939 2.09104 2.09110 2.08947 2.09461 2.08755 1.87915 1.90417 1.94129 1.98726 1.95700 1.98060 1.90714 1.90567 1.90689 1.90600 1.85322 1.97770 1.90787 1.90671 1.90703 1.90686 1.85356 1.97645 1.90734 1.90692 1.90867 1.90664 1.85380 1.98008 1.90690 1.90628 1.90687 1.90618 1.85324 1.98061 1.90491 1.90750 1.90597 1.90723 1.85331 1.97837 1.90690 1.90735 1.90686 1.90680 1.85340 1.97330 1.90848 1.90797 1.90976 1.90628 1.85427 1.97989 1.90683 1.90647 1.90667 1.90643 1.85328 1.97326 1.90636 1.91501 1.90597 1.90347 1.85609 1.97847 1.90824 1.90832 1.90573 1.90561 1.85330 1.96619 1.91541 1.88820 1.91964 1.90943 1.86178 1.97294 1.90491 1.90472 1.91203 1.91159 1.85382 2.19568 2.01998 2.06745 1.87444 1.91373 1.91111 1.98178 1.88183 1.89989 1.93598 1.88704 1.96927 1.94901 1.85675 1.86552 2.15925 2.09397 2.02954 1.93670 1.93713 1.94715 1.87746 1.88133 1.88125 1.84398 1.92763 1.94391 1.93023 1.90162 1.91542 -3.10659 -0.94572 1.13771 2.95123 -1.24414 0.88895 2.94613 0.80363 -1.25575 -1.10554 3.03514 0.97576 3.14019 1.00877 -1.01263 1.00748 -1.12394 3.13785 -1.01253 3.13924 1.11784 3.12281 -1.02808 0.99342 -1.02753 1.10477 3.12627 0.99252 3.12482 -1.13686 3.13247 -1.01858 1.00166 -1.01883 1.11331 3.13355 1.00219 3.13433 -1.12861 3.13659 -1.01670 1.00319 1.00504 3.13493 -1.12837 -1.01705 1.11284 3.13273 3.14100 -1.01123 1.00979 1.00884 3.13979 -1.12237 -1.01133 1.11962 3.14065 3.10818 -1.04264 0.98065 0.97888 3.11124 -1.14865 -1.04145 1.09091 3.11420 3.13815 -1.01333 1.00702 1.00717 3.13888 -1.12396 -1.01352 1.11819 3.13854 3.12708 -1.03016 0.99808 0.99543 3.12138 -1.13356 -1.02762 1.09833 3.12657 -3.14156 -1.01101 1.01117 1.00984 3.14038 -1.12062 -1.01040 1.12014 -3.14086 3.05888 -1.07910 0.94591 0.93272 3.07792 -1.18026 -1.08885 1.05635 3.08136 -3.14147 -1.00901 1.00996 1.00978 -3.14095 -1.12198 -1.00950 1.12295 -3.14126 2.09642 -1.03226 -0.04641 3.10809 -2.08594 1.06856 -1.03984 1.04679 -3.13803 3.11488 -1.08168 1.01669 1.08807 -3.10849 -1.01012 -3.10798 0.00114 0.02039 3.12951 -1.42653 0.67968 2.70899 2.73792 -1.43906 0.59025 0.63145 2.73766 -1.51621 2.03482 -1.07540 -2.15175 1.02122 -0.05549 3.11748 -1.11724 3.07983 0.97310 3.03141 0.94530 -1.16143 1.00743 -1.07868 3.09778 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000010 0.007392 0.001453 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.027125e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 20 20 20 21 21 17 57 21 58 18 55 56 5 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 16 42 43 20 44 45 19 46 18 19 47 21 48 49 50 51 52 53 54 1.4859 0.9909 1.4814 0.989 1.4758 1.0267 1.0255 1.5452 1.5454 1.1103 1.1104 1.5453 1.1104 1.1103 1.5453 1.1103 1.1102 1.5453 1.1103 1.1104 1.5452 1.1104 1.1101 1.5455 1.1103 1.1104 1.545 1.1101 1.1103 1.5453 1.1104 1.1105 1.5529 1.11 1.1086 1.5459 1.1103 1.1104 1.5126 1.1075 1.111 1.5441 1.1093 1.1094 1.3593 1.1038 1.552 1.5143 1.1132 1.534 1.1187 1.1004 1.1065 1.1066 1.1057 1.1085 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 21 18 18 55 5 5 5 6 6 22 4 4 4 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 14 14 38 11 11 11 15 15 40 12 12 12 16 16 42 13 13 13 20 20 44 14 14 19 1 1 1 18 18 19 3 3 3 17 17 21 16 16 17 15 15 15 50 50 51 2 2 2 18 18 53 1 2 3 3 3 4 4 4 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 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 57 58 55 56 56 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 20 44 45 44 45 45 19 46 46 18 19 47 19 47 47 17 21 48 21 48 48 17 49 49 50 51 52 51 52 52 18 53 54 53 54 54 107.6618 109.1029 111.2407 113.8636 112.1254 113.4731 109.2716 109.1888 109.2587 109.2028 106.1882 113.316 109.311 109.2459 109.2643 109.2537 106.2032 113.2451 109.2804 109.2559 109.3589 109.2406 106.2188 113.4498 109.257 109.2211 109.2565 109.2144 106.1858 113.4723 109.1477 109.2898 109.2029 109.2815 106.1891 113.3482 109.2593 109.2829 109.2537 109.2518 106.1957 113.0702 109.3466 109.3163 109.42 109.2195 106.2391 113.4397 109.2506 109.2319 109.2435 109.2294 106.1905 113.0538 109.2306 109.7247 109.2068 109.058 106.3447 113.3554 109.3339 109.3388 109.1912 109.1818 106.1896 112.6484 109.7436 108.1843 109.9845 109.4067 106.6797 113.0408 109.1414 109.1328 109.5483 109.5275 106.2205 125.8034 115.7325 118.4601 107.3825 109.6373 109.5165 113.5618 107.8082 108.8637 110.9223 108.1205 112.8422 111.6641 106.364 106.902 123.7316 119.9657 116.2784 110.9649 110.9899 111.5638 107.571 107.7919 107.7869 105.6494 110.4536 111.3682 110.5907 108.961 109.746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 57 57 57 58 58 58 55 55 55 56 56 56 6 6 6 22 22 22 23 23 23 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 12 12 42 42 43 43 13 13 13 44 44 44 45 45 45 14 14 46 46 1 1 1 19 19 19 47 47 47 1 1 18 18 47 47 3 3 3 17 17 17 48 48 1 1 1 2 2 2 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 17 17 17 21 21 21 18 18 18 18 18 18 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 19 19 19 19 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 18 19 47 18 53 54 17 21 48 17 21 48 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 20 44 45 20 44 45 20 44 45 19 46 19 46 19 46 50 51 52 50 51 52 50 51 52 17 49 17 49 3 21 48 3 21 48 3 21 48 16 49 16 49 16 49 2 53 54 2 53 54 2 53 -178.1144 -54.3049 65.0804 169.4336 -70.9439 51.2729 168.7066 45.9579 -72.0623 -63.428 173.8233 55.8031 179.9446 57.8234 -57.9953 57.7518 -64.3693 179.812 -57.9952 179.8837 64.0649 178.9616 -58.8665 56.9594 -58.8384 63.3335 179.1593 56.9092 179.0811 -65.0931 179.4879 -58.3488 57.4052 -58.3649 63.7984 179.5523 57.4321 179.5954 -64.6507 179.7622 -58.2081 57.5272 57.634 179.6638 -64.601 -58.2271 63.8027 179.5379 179.95 -57.9581 57.8435 57.7865 179.8783 -64.3201 -57.9635 64.1284 179.9299 178.0745 -59.7465 56.1745 56.0755 178.2545 -65.8246 -59.6859 62.4931 178.4141 179.7708 -58.0943 57.6677 57.6758 179.8107 -64.4273 -58.1053 64.0296 179.7916 179.1892 -58.9997 57.2125 57.0512 178.8624 -64.9255 -58.8564 62.9547 179.1668 -180.0067 -57.936 57.9311 57.8545 179.9252 -64.2077 -57.9022 64.1686 -179.9644 175.2201 -61.8776 54.1544 53.3956 176.2979 -67.6701 -62.43 60.4723 176.5043 -180.0035 -57.8283 57.8541 57.8462 -179.9785 -64.2961 -57.8539 64.3213 -179.9963 119.9735 -59.2949 -2.794 177.9376 -119.6611 61.0705 -59.5703 59.9855 -179.7871 178.4826 -61.9616 58.2658 62.3507 -178.0935 -57.866 -178.0697 0.0683 1.1807 179.3187 -81.7122 38.9609 155.2358 156.9091 -82.4178 33.857 36.2079 156.881 -86.8441 116.6096 -61.5914 -123.2809 58.5181 -3.1758 178.6232 -63.9365 176.5314 55.8217 173.7682 54.2361 -66.4736 57.8212 -61.7109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.01879 0.00784 -0.00004 0.00535 -0.00914 0.00734 0.00822 -0.00490 0.00153 -0.01697 0.01616 -0.04970 -0.00980 0.02342 -0.08437 -0.00581 -0.00721 -0.08641 -0.00122 -0.00848 0.00125 -0.01427 0.01336 -0.00537 0.13856 0.00286 0.00266 -0.00514 0.00418 -0.00265 -0.00169 0.00220 0.00754 0.00576 -0.01207 -0.01477 -0.01579 -0.00939 0.01547 -0.01716 0.03875 -0.00414 -0.08475 -0.02973 -0.02000 0.00370 -0.01171 0.02898 0.00299 -0.02469 -0.01052 0.01708 0.00164 -0.00662 0.00702 0.00351 -0.01074 0.02119 0.00565 0.01160 -0.00842 0.01060 0.02098 -0.02887 0.03205 -0.02289 0.02010 -0.02479 -0.00594 -0.00068 -0.03856 0.00258 -0.01379 0.01079 0.00433 0.00618 0.00496 -0.01424 -0.00198 0.00206 -0.00057 -0.00911 -0.01434 -0.02436 -0.01025 -0.01543 0.00607 0.00265 -0.00818 -0.00245 -0.00961 0.00370 -0.00322 -0.00363 0.01003 0.03301 0.01606 -0.02343 -0.00093 0.01535 -0.00375 0.01444 0.01797 0.06020 0.01922 0.01014 -0.00791 0.00323 -0.00746 0.01533 -0.01852 -0.00033 -0.01736 -0.02355 0.07703 0.03011 -0.07338 0.06508 -0.01218 -0.03632 0.05189 -0.00301 0.04806 -0.01310 -0.00952 0.01018 -0.03983 0.02758 0.02715 0.03349 -0.01664 0.11696 -0.02845 0.13280 -0.29426 0.10270 0.01836 0.02770 -0.04250 0.03701 0.00526 0.06280 -0.11978 0.05173 -0.15622 0.15263 0.13211 0.58876 0.27909 0.36487 0.18588 -0.12951 0.46876 0.16582 0.15330 0.23102 -0.23837 0.12393 0.06803 0.18802 -0.11546 -0.04400 -0.11723 0.00846 -0.47748 -0.05231 -0.14069 0.00690 -0.03446 0.04455 0.03222 0.45355 -0.08076 -0.07781 0.08323 0.05767 -0.21775 -0.01911 -0.02727 0.03238 -0.00221 0.00446 0.01880 0.01802 0.01323 -0.07213 0.18759 0.14758 -0.00590 -0.20035 0.03953 -0.04165 -0.04489 0.01672 0.02551 -0.00875 -0.00875 -0.01786 0.05735 -0.01157 0.50917 -0.43277 -0.00323 0.00239 -0.00554 -0.00307 0.00066 -0.00011 0.00129 -0.00155 0.00071 -0.00072 0.00045 0.00055 -0.00077 -0.00043 -0.00002 0.00014 -0.00012 -0.00123 0.00400 -0.02312 -0.01735 0.00070 -0.00007 -0.00006 0.00044 0.00049 0.00120 0.00034 0.00014 0.00002 -0.00004 0.00004 0.00006 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00866 -0.00322 -0.00997 -0.00229 0.00147 -0.00227 -0.00414 -0.00695 -0.01328 -0.02228 -0.02443 -0.03160 0.02857 -0.01565 -0.01136 0.00202 0.01514 0.01124 -0.00453 0.00739 -0.02869 -0.07285 0.07738 0.02090 -0.02237 0.02777 0.05490 -0.01836 0.02853 -0.02198 0.02219 0.00432 -0.00215 -0.01367 -0.01845 0.01597 -0.01048 0.01138 -0.00184 0.01527 0.02644 0.01981 -0.00585 0.00218 0.00589 -0.00030 -0.00226 -0.00192 0.00221 -0.00581 0.00762 -0.02554 -0.00437 0.01432 -0.05284 -0.00362 -0.00502 -0.07835 -0.00273 -0.00671 -0.00084 -0.01909 0.02509 -0.02545 1.03658 0.05318 0.00349 -0.12330 0.14948 -0.05112 -0.04923 0.05067 0.09710 0.10368 -0.20001 -0.21151 -0.29337 -0.13383 -0.00101 -0.25181 0.41727 -0.01892 -0.81358 -0.30312 -0.17729 0.08875 -0.17320 0.29525 0.07751 -0.21213 -0.09226 0.35018 0.00456 -0.30380 0.00660 0.07946 -0.04095 0.20096 0.07268 0.04991 -0.15075 -0.05151 0.21919 -0.28696 0.36341 -0.26229 -0.01860 -0.12824 -0.21170 0.06260 -0.24833 -0.04150 -0.09111 0.07362 0.06871 -0.03194 0.02761 0.02165 0.01751 -0.05144 -0.00488 -0.04278 -0.11860 -0.14022 -0.06384 -0.06668 0.04179 0.02610 -0.10820 0.05255 -0.07502 0.08409 -0.07737 -0.05582 0.00679 0.14175 0.04286 -0.09283 -0.13888 0.10562 0.05062 -0.03366 0.05146 0.10570 -0.02064 -0.18333 0.06976 -0.03749 0.25808 0.33159 -0.30096 0.47585 0.17100 -0.09027 0.02662 -0.00984 -0.27069 0.36754 -0.02284 -0.08905 0.03902 0.06559 0.13435 0.02733 -0.04936 -0.03540 -0.02898 0.05097 0.01580 0.01954 0.06752 -0.08120 -0.05977 -0.09531 -0.16737 0.12671 -0.35730 0.05291 0.00810 -0.06295 -0.13726 -0.05998 0.29835 -0.15026 0.43282 -0.40757 -0.32799 -1.68798 -0.59683 -0.22799 -0.44643 -0.09814 -0.77488 0.06515 0.32864 0.10611 -0.17539 -0.10566 0.09088 -0.25581 0.10631 0.02344 0.33761 0.06259 0.09645 -0.03090 0.00538 -0.09195 -0.02109 0.00298 0.01087 -0.05134 0.00210 -0.00098 0.03875 0.02135 -0.05018 -0.00885 -0.01364 0.05608 -0.04148 0.04068 0.04871 0.04480 0.08470 -0.21617 0.35175 0.14580 -0.03718 0.25299 -0.25425 -0.02417 0.00612 -0.03981 0.07204 0.07672 0.01560 0.05219 -0.19101 0.04891 -0.04830 0.12232 -0.03424 0.01580 -0.03027 -0.01552 0.00346 0.00028 0.00537 -0.00913 0.00893 -0.02747 0.01232 -0.00319 0.00481 0.00246 -0.00047 -0.00051 0.00074 0.01748 0.00792 -0.02367 -0.01359 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 C 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 2.9511 -0.8247 1.2036 3.2920 -174.1853 -131.1401 -129.4311 10.8509 -9.0734 8.8460 -29.2665 13.7787 15.4877 10.8509 -9.0734 8.8460 227.6937 0.5669 -2.7282 -61.6249 -87.1968 83.6216 -49.5515 -7.5780 -10.0750 -75.3651 -43642.2298 -638.3540 -508.0924 1088.3835 -576.5902 66.7182 25.6229 75.2276 7.9513 -6500.6613 -6249.5007 -164.4706 692.2278 90.3160 81.9737 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:20,15,13,11,9,7,5,4,6,8,10,12,14,16,19,21,18,17,3,2,1/CRV:14.3,15.3/rA:58OONCCCCCCCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1;s3s17;s16s17;s15;s2s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s3;s3;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6981909 0.0333125 0.0331980 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= 246 246 246 246 246 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 20100 NPrTT= 98455 LenC2= 12320 LenP2D= 37497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.11D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 238 239 239 239 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -911.392232528749 -911.624141839746 -0.231909310996 -911.987532879407 -0.363391039661 -912.004492573597 -0.016959694191 -912.010475528316 -0.005982954719 -912.010821283010 -0.000345754694 -912.010839876615 -0.000018593605 -912.010845660666 -0.000005784051 -912.010702829384 0.000142831282 -912.010704433149 -0.000001603765 -912.010704332846 0.000000100303 -912.010704487265 -0.000000154419 -912.010704489407 -0.000000002142 -912.010704489635 -0.000000000228 -912.010704489718 -0.000000000083 -912.010704490 15 9.083810302120e+02 -5.126753252895e+03 1.804329585394e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264042 IEndB= 264042 NGot= 402653184 MDV= 402486723 LenX= 402486723 LenY= 402405626 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. 1.16104639e+00 -3.24442865e-01 4.73518183e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 8 8 7 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 1 1 1 1 1 -0.018890642 0.005500247 -0.028164246 -0.029206249 -0.006361465 0.021545249 -0.008651777 0.005863366 -0.000045723 0.002670720 -0.009469898 0.001266296 0.003156027 0.004796839 -0.002212447 -0.003500629 0.009226219 -0.000117996 -0.003522253 -0.005133613 0.001456971 -0.007471890 -0.001627217 0.000049888 -0.003507333 0.009890628 -0.000792755 -0.000182197 -0.003877340 0.001132972 -0.000413211 -0.011780542 0.001219867 0.009980393 0.002871754 -0.000273995 -0.000339493 0.011487479 -0.000552722 -0.004895557 0.003070341 -0.006009816 0.001027348 -0.006048499 0.000558784 0.000960452 0.003964703 0.011792202 0.007053979 -0.017175501 0.006966544 -0.006497016 0.005426756 -0.007702320 -0.002110714 -0.013380639 -0.000144739 0.006710364 0.002253192 -0.001189538 0.022055462 0.009889308 -0.007846921 -0.000526599 0.004370894 -0.006665579 -0.000489682 0.006249842 0.005087306 -0.000738169 -0.006648386 -0.004934162 0.000215638 -0.004299417 0.006948700 0.000172124 -0.005981425 -0.005150730 0.000893271 -0.004679191 0.006688501 -0.000596462 0.004504099 -0.006870805 0.001214210 0.006503898 0.005022385 0.001162755 0.006517202 0.005135104 0.000138280 0.004933562 -0.006928596 0.001178652 -0.004573636 0.006634996 -0.000293519 -0.006205951 -0.005168638 -0.000153203 -0.006874332 -0.005163790 0.000579145 -0.004992686 0.007224288 -0.001118331 0.004505593 -0.006443136 0.000757789 0.005852388 0.005168476 -0.000643573 0.006527293 0.004749830 -0.002319574 0.003474104 -0.005866066 0.001051581 -0.004594467 0.006387360 -0.000357490 -0.005805470 -0.005331173 -0.001031559 -0.005723282 -0.004562743 0.002590155 -0.003765977 0.007615275 -0.002022203 0.004931361 -0.006078031 -0.001154311 0.006202047 0.005041114 0.000690600 0.007611393 0.008194920 -0.001893653 0.002172798 0.013997058 0.013003185 -0.011743182 0.007272324 -0.003109144 -0.004982853 -0.007260360 0.001533304 -0.004206892 0.005830727 0.000597852 -0.005559234 -0.004877136 0.008001832 0.002029771 -0.001053326 0.014835761 -0.001738100 0.002031115 0.006206361 0.012222842 -0.003666775 -0.009945822 -0.006341663 -0.006715374 0.002422927 0.011777061 0.004849480 0.011961631 0.009150105 -0.003717955 -0.007239544 -0.010206230 -0.008360135 0.029206249 0.007171218 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -912.033083686060 -912.033119358787 -0.000035672727 -912.033119371763 -0.000000012977 -912.033119487089 -0.000000115326 -912.033119500187 -0.000000013098 -912.033119500982 -0.000000000795 -912.033119500974 0.000000000008 -912.033119501008 -0.000000000035 -912.033119501 8 9.070850926652e+02 -5.087062752725e+03 1.785351150520e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264042 IEndB= 264042 NGot= 402653184 MDV= 402486723 LenX= 402486723 LenY= 402405626 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.752704 -18.749827 -13.954305 -9.947471 -9.928376 -9.920398 -9.907271 -9.899078 -9.898894 -9.893662 -9.889544 -9.887289 -9.885681 -9.885057 -9.884578 -9.883807 -9.883264 -9.882910 -9.882596 -9.882367 -9.876953 -0.918348 -0.914222 -0.788427 -0.738280 -0.728407 -0.718412 -0.704280 -0.687091 -0.668608 -0.651627 -0.631723 -0.607725 -0.585731 -0.560975 -0.533890 -0.516050 -0.512326 -0.507885 -0.504450 -0.503954 -0.496321 -0.460646 -0.445453 -0.432404 -0.425828 -0.420390 -0.417762 -0.406283 -0.391329 -0.383688 -0.378686 -0.376448 -0.372821 -0.364213 -0.356767 -0.354349 -0.349888 -0.343419 -0.334982 -0.331428 -0.330663 -0.321147 -0.317956 -0.313230 -0.308016 -0.300799 -0.295622 -0.287531 -0.285226 -0.283505 -0.278491 -0.277829 -0.276324 -0.273371 -0.273026 -0.269797 -0.268502 -0.261251 -0.248828 -0.227687 -0.212695 -0.206634 -0.159817 -0.028326 0.042343 0.057690 0.083283 0.085774 0.086662 0.087910 0.089648 0.093115 0.099474 0.103324 0.110231 0.111552 0.122160 0.124118 0.124565 0.136779 0.138935 0.144449 0.145762 0.148098 0.150590 0.154396 0.156079 0.156990 0.158195 0.161638 0.164618 0.167251 0.176549 0.179753 0.181141 0.182105 0.185252 0.186701 0.189049 0.191996 0.193721 0.194887 0.199418 0.201867 0.204895 0.208405 0.213085 0.216238 0.220130 0.223933 0.228925 0.235380 0.236567 0.241760 0.246630 0.248477 0.256558 0.266483 0.272852 0.273820 0.281329 0.286028 0.293556 0.294552 0.305437 0.308488 0.308943 0.310719 0.312499 0.317499 0.323955 0.327736 0.334218 0.335390 0.345185 0.352248 0.357265 0.362053 0.366489 0.372101 0.374634 0.385342 0.389273 0.394735 0.401841 0.409388 0.418345 0.424160 0.433468 0.439412 0.441173 0.453963 0.461742 0.466262 0.472336 0.478181 0.480343 0.487635 0.497031 0.507146 0.513685 0.517783 0.520416 0.523418 0.535082 0.542493 0.545714 0.555698 0.557925 0.571377 0.577738 0.606888 0.622323 0.639699 0.652602 0.663904 0.679200 0.707013 0.744212 0.776843 0.790520 0.815589 0.834188 0.838082 0.846400 0.854947 0.872174 0.881167 0.889474 0.911543 0.923225 0.931807 0.942345 0.951985 0.956406 0.965659 0.974832 0.979564 0.991656 0.996725 1.000365 1.006472 1.009091 1.013485 1.018576 1.027145 1.028970 1.041301 1.050529 1.084684 1.085721 1.087869 1.108420 1.109755 1.114098 1.127460 1.136534 1.149878 1.151878 1.170112 1.175579 1.179469 1.180391 1.183481 1.191385 1.202635 1.218781 1.223374 1.246290 1.262517 1.305439 1.324578 1.346997 1.357999 1.382318 1.396146 1.444429 1.501299 1.511827 1.574539 1.641387 1.730111 22.418802 22.488511 22.511177 22.533240 22.562757 22.585023 22.604661 22.619291 22.632934 22.649061 22.657181 22.664274 22.674752 22.683537 22.691958 22.695062 22.696345 22.736008 31.512360 41.488917 41.513972 29.119303 29.118591 22.049185 15.959512 15.959020 15.959055 15.956047 15.955161 15.957414 15.958262 15.958085 15.958098 15.958119 15.958937 15.958120 15.958132 15.958165 15.958153 15.958231 15.958068 15.957731 2.484104 2.557859 1.808642 1.386653 1.344230 1.375654 1.403145 1.431370 1.484192 1.516552 1.482925 1.517578 1.552614 1.506778 1.472656 1.227647 1.248153 1.268292 1.273740 1.365228 1.295085 1.450695 1.415935 0.902769 0.906112 1.356195 1.024390 0.939066 0.993576 1.189255 1.128145 1.131648 1.041964 1.075479 1.208893 1.193560 1.337512 1.195292 1.220858 1.198815 1.516284 1.323804 1.294222 1.245255 1.259281 1.102461 1.209852 1.094751 1.238824 1.769251 1.146709 1.211213 1.558420 1.174604 1.037824 1.025362 1.005496 1.965815 1.557696 1.530589 2.134287 2.034165 1.661735 1.532224 1.466319 1.359934 1.031199 1.058387 0.937267 1.144820 1.029049 0.938757 1.030895 1.135838 1.100866 1.247668 1.280138 1.098749 1.552357 1.223408 1.277314 1.551331 0.883337 1.230825 1.289935 1.348911 0.979801 1.240373 1.340652 1.212726 1.239988 1.202458 1.277352 1.095773 1.078017 1.007907 1.242559 1.237677 1.270212 1.238437 1.270170 1.214315 1.133350 1.147770 1.306767 1.522044 1.289194 1.346016 1.629358 1.412687 1.474064 1.565755 1.562683 1.546560 1.494148 1.506066 1.425274 1.496650 1.504952 1.594702 1.260356 1.497333 1.822049 1.246745 1.067359 1.102355 1.237947 1.041981 1.280795 1.291908 1.763211 1.609213 1.447033 1.428219 1.602076 1.795148 1.796892 1.857436 1.466365 1.446268 1.560545 1.706249 1.676482 1.711120 1.728026 1.672562 2.459637 2.181445 2.217219 2.186801 1.885885 1.806370 2.053982 2.159083 1.887557 2.164244 1.831592 2.257177 2.540913 2.740150 2.842708 1.680282 2.196446 2.480748 1.609012 2.174341 1.989263 1.099166 1.162437 2.069014 1.793606 2.413423 2.181042 2.261067 2.157948 2.100952 2.299157 2.126790 2.308623 2.202191 2.691083 2.667493 2.983410 2.480540 2.537029 2.940312 2.987590 3.270307 2.903181 3.001571 3.083523 3.038936 3.091991 3.112456 3.116784 2.415321 3.094647 3.078324 2.993068 2.990101 2.683634 3.052928 2.837735 2.777879 2.693183 3.064736 3.041032 3.028932 2.491371 2.643055 2.586152 2.638304 2.654058 2.607392 2.596160 2.708844 2.586725 2.628433 2.549071 2.548262 2.556889 2.572846 2.557280 2.557478 2.580052 2.672169 2.685159 2.834460 2.769156 2.735642 2.900932 2.874972 2.900137 2.930059 2.869566 2.829602 2.767081 3.292032 2.878710 2.840406 4.703822 4.805952 57.406764 57.417262 57.410677 57.414794 57.416969 57.415238 57.411282 57.404562 57.402495 57.397208 57.380697 57.388279 57.381111 57.376567 57.374303 57.373444 57.371806 57.395872 80.072271 105.851204 105.850450 9.070850926652D+02 PT4279.700S Mon May 1 10:48:58 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 C 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13231 0.85948 0.94399 0.91207 1.17866 1.18327 1.09653 0.37583 0.38868 0.35131 1.13225 0.85958 0.93860 0.90184 1.12633 1.16229 1.18424 0.37400 0.35806 0.41795 1.15941 0.83095 0.84412 0.82185 0.92339 1.00261 1.13331 0.16211 0.23615 0.42384 1.17427 0.81419 0.72512 0.60319 0.86826 0.88467 0.92054 0.05023 0.14109 0.21951 1.17427 0.81418 0.72479 0.60332 0.86894 0.88547 0.91864 0.04984 0.14649 0.21512 1.17427 0.81419 0.72538 0.60260 0.86752 0.88465 0.92131 0.04892 0.14052 0.21673 1.17427 0.81418 0.72491 0.60271 0.86962 0.88489 0.91841 0.05043 0.14660 0.21308 1.17426 0.81419 0.72485 0.60431 0.86688 0.88574 0.92086 0.04878 0.14501 0.21394 1.17427 0.81419 0.72516 0.60229 0.86977 0.88448 0.91931 0.05256 0.14202 0.21613 1.17426 0.81418 0.72480 0.60473 0.86608 0.88666 0.92027 0.04377 0.14898 0.20120 1.17427 0.81419 0.72546 0.60122 0.87061 0.88373 0.91911 0.04779 0.14079 0.20982 1.17428 0.81420 0.72656 0.59998 0.86025 0.88704 0.92324 0.03507 0.13816 0.22695 1.17427 0.81421 0.72633 0.59615 0.87010 0.88326 0.91917 0.04264 0.13765 0.20274 1.17423 0.81417 0.72693 0.63470 0.87132 0.89241 0.92950 0.07539 0.13739 0.21292 1.17426 0.81425 0.72612 0.58803 0.86548 0.88749 0.92194 0.04744 0.14028 0.20533 1.17444 0.81399 0.75455 0.48948 0.89358 0.84743 0.84987 0.07733 0.17345 0.16143 1.17439 0.81400 0.74520 0.58937 0.90951 0.88337 0.78054 0.13141 0.14870 -0.00172 1.17435 0.81409 0.73515 0.55918 0.82416 0.86028 0.91752 0.00600 0.01315 0.20431 1.17442 0.81398 0.75566 0.46538 0.89277 0.84938 0.86699 0.06695 0.17692 0.18897 1.17422 0.81432 0.72676 0.66849 0.89304 0.90717 0.92218 0.16685 0.19782 0.23309 1.17432 0.81420 0.74693 0.59495 0.77993 0.89555 0.94494 0.08796 0.16017 0.19485 0.51943 0.27869 0.51953 0.27760 0.51959 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13239 0.85944 0.94638 0.92918 1.13053 1.21753 1.07811 0.36582 0.43680 0.36042 1.13235 0.85951 0.94279 0.91963 1.09236 1.22915 1.11294 0.33908 0.44623 0.39780 1.15932 0.83112 0.83188 0.79854 0.92953 1.09444 1.05009 0.18839 0.39680 0.32452 1.17431 0.81421 0.72344 0.61905 0.85949 0.88078 0.91066 0.05015 0.14890 0.20383 1.17431 0.81421 0.72342 0.61916 0.85939 0.88107 0.91049 0.05050 0.14962 0.20438 1.17431 0.81421 0.72347 0.61922 0.85907 0.88097 0.91105 0.05022 0.14898 0.20470 1.17431 0.81421 0.72351 0.61870 0.85958 0.88095 0.91031 0.04997 0.14968 0.20295 1.17431 0.81421 0.72339 0.61996 0.85901 0.88050 0.91173 0.04998 0.14675 0.20423 1.17431 0.81421 0.72355 0.61857 0.85936 0.88110 0.91029 0.04991 0.14976 0.20133 1.17431 0.81421 0.72369 0.61961 0.85849 0.88128 0.91226 0.04679 0.14727 0.19725 1.17431 0.81422 0.72386 0.61770 0.85980 0.88099 0.91009 0.04663 0.14945 0.19542 1.17432 0.81422 0.72526 0.61623 0.85062 0.87980 0.91608 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0.51398 0.28964 0.51375 0.27598 0.51356 0.29887 0.51352 0.29888 0.51336 0.27477 0.50965 0.28837 0.51419 0.29103 0.51416 0.29122 0.51521 0.25949 0.51612 0.29705 0.51210 0.27888 0.51437 0.22500 0.51096 0.27945 0.51095 0.27938 0.51142 0.27363 0.51737 0.28773 0.51015 0.24070 0.49536 0.21246 0.50502 0.24481 0.48999 0.17107 0.48987 0.16433 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O N 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 H H H H H -0.456605 -0.471844 -0.604635 -0.384826 -0.386554 -0.386195 -0.384166 -0.384058 -0.382386 -0.375164 -0.372460 -0.380401 -0.353498 -0.462354 -0.356626 -0.199889 -0.128315 -0.042688 -0.264706 -0.696652 -0.384690 0.194285 0.192862 0.193886 0.193341 0.194509 0.193416 0.193255 0.192532 0.192001 0.195701 0.191789 0.192012 0.197015 0.191417 0.189416 0.189076 0.196385 0.210280 0.187573 0.187592 0.211872 0.201974 0.194784 0.194624 0.225299 0.186824 0.209021 0.260630 0.209591 0.209665 0.214956 0.194894 0.249154 0.292178 0.250166 0.338943 0.345794 0.00000 9.96005194e-01 -2.30540181e-01 8.16889021e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5316 -0.5860 0.2076 2.6068 -163.2318 -136.6980 -127.6726 8.9653 0.9916 6.7158 -20.6977 5.8361 14.8615 8.9653 0.9916 6.7158 66.5029 5.6850 -2.6845 -14.1260 -88.8366 -33.9790 -74.0297 0.3854 -7.2194 -53.2830 -42306.3718 -622.3094 -486.5451 1129.5846 580.2937 -1.9916 32.9691 65.3496 25.2623 -7112.3647 -6300.5112 -160.0140 574.6680 62.3311 13.7722 0 -912.0331195 5.454E-9 1.71E-5 -15.388207,4.3390217,11.0491853,6.6655049,0.737263,4.9930359 C01 [X(C18H37N1O2)] 0.9960052 -0.2305402 0.0816889 @ 0.000042418 0.000016771 0.000048182 0.000022815 -0.000047792 0.000012130 -0.000008916 -0.000035534 0.000033741 -0.000012263 -0.000024279 0.000009524 -0.000000981 0.000008429 0.000000358 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0.000002351 0.000002294 -0.000008254 0.000006770 0.000000495 0.000002222 0.000011761 -0.000000731 0.000013164 -0.000002944 -0.000002386 0.000001786 -0.000003528 0.000002771 0.000001161 -0.000009802 0.000001949 -0.000001889 -0.000000168 0.000002758 -0.000000937 -0.000000629 0.000000682 0.000002346 0.000001107 0.000000250 -0.000008255 0.000006511 0.000006002 -0.000003135 0.000007236 -0.000009697 0.000007355 -0.000000897 -0.000002805 -0.000000791 -0.000002500 0.000002544 -0.000000211 -0.000008208 -0.000004086 0.000009409 -0.000023061 0.000010199 0.000011347 -0.000034963 -0.000053566 -0.000006475 -0.000018048 -0.000008109 0.000009412 0.000004114 0.000000555 0.000003308 -0.000003254 0.000001972 -0.000004961 0.000004544 -0.000004953 -0.000004760 -0.000001879 -0.000011841 0.000003856 0.000020459 -0.000002176 -0.000031351 -0.000002640 0.000022686 0.000015411 -0.000001299 0.000001971 0.000021558 -0.000030007 -0.000021672 -0.000010378 -0.000018403 -0.000013559 0.000026186 0.000009143 262.19809999999984 AuxInfo=1/0/N:20,15,13,11,9,7,5,4,6,8,10,12,14,16,19,21,18,17,3,2,1/CRV:14.3,15.3/rA:58OONCCCCCCCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1;s3s17;s16s17;s15;s2s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s3;s3;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000031270 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C18H37NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:20,15,13,11,9,7,5,4,6,8,10,12,14,16,19,21,18,17,3,2,1/CRV:14.3,15.3/rA:58OONCCCCCCCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1;s3s17;s16s17;s15;s2s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s3;s3;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1214.inp" -scrdir="/scratch/" chk=000031270-Freq.chk nprocshared=8 mem=31GB #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 000031270 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 16 16 14 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 1 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000216 0.000068 0.075561 0.022509 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.193800e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1482.5933883300 284 652 284 84 84 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 58 58 58 1.00e+00 60 F C18H37NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:20,15,13,11,9,7,5,4,6,8,10,12,14,16,19,21,18,17,3,2,1/CRV:14.3,15.3/rA:58OONCCCCCCCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1;s3s17;s16s17;s15;s2s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s3;s3;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6981909 0.0333125 0.0331980 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= 20100 NPrTT= 98455 LenC2= 12320 LenP2D= 37497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.11D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 237 237 238 238 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -911.458193370807 -911.673593275101 -0.215399904294 -912.008272131289 -0.334678856188 -912.026288374327 -0.018016243038 -912.032726693884 -0.006438319557 -912.032990961892 -0.000264268007 -912.032998700501 -0.000007738610 -912.033004582909 -0.000005882408 -912.033002221309 0.000002361600 -912.033002334228 -0.000000112919 -912.033002397519 -0.000000063291 -912.033002450924 -0.000000053405 -912.033002457778 -0.000000006853 -912.033002457945 -0.000000000167 -912.033002457971 -0.000000000026 -912.033002458 15 9.070855980985e+02 -5.087063520052e+03 1.785351531166e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830770199. IVT= 265094 IEndB= 265094 NGot= 4160749568 MDV= 3341553790 LenX= 3341553790 LenY= 3341472693 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 4160748700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830522070. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 2.32D+02 5.74D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 3.67D+01 2.00D+00. 174 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 6.46D-02 2.19D-02. 171 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 1.20D-05 2.45D-04. 66 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 4.89D-10 1.49D-06. 3 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 1.63D-14 8.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 762 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.659 2.036 176.002 9.323 -1.466 176.110 354.322 5.934 295.199 27.528 -0.053 315.969 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2887.300S Mon May 1 10:55:11 2017 -18.75271 -18.74983 -13.95431 -9.94747 -9.92837 -9.92039 -9.90726 -9.89907 -9.89889 -9.89366 -9.88954 -9.88728 -9.88567 -9.88505 -9.88457 -9.88380 -9.88326 -9.88290 -9.88259 -9.88236 -9.87695 -0.91835 -0.91422 -0.78843 -0.73828 -0.72840 -0.71841 -0.70428 -0.68709 -0.66861 -0.65162 -0.63172 -0.60772 -0.58573 -0.56097 -0.53389 -0.51605 -0.51232 -0.50788 -0.50445 -0.50395 -0.49632 -0.46064 -0.44546 -0.43240 -0.42582 -0.42039 -0.41776 -0.40628 -0.39132 -0.38368 -0.37868 -0.37645 -0.37282 -0.36421 -0.35676 -0.35435 -0.34989 -0.34342 -0.33498 -0.33143 -0.33066 -0.32115 -0.31795 -0.31323 -0.30801 -0.30080 -0.29562 -0.28753 -0.28523 -0.28350 -0.27849 -0.27783 -0.27632 -0.27337 -0.27303 -0.26980 -0.26850 -0.26125 -0.24882 -0.22769 -0.21269 -0.20663 -0.15982 -0.02833 0.04234 0.05769 0.08328 0.08577 0.08666 0.08791 0.08965 0.09311 0.09947 0.10333 0.11023 0.11156 0.12216 0.12412 0.12456 0.13678 0.13893 0.14445 0.14575 0.14810 0.15059 0.15439 0.15607 0.15698 0.15819 0.16164 0.16462 0.16725 0.17655 0.17976 0.18114 0.18211 0.18526 0.18670 0.18905 0.19200 0.19372 0.19489 0.19943 0.20188 0.20490 0.20841 0.21308 0.21624 0.22013 0.22394 0.22893 0.23538 0.23657 0.24176 0.24663 0.24848 0.25656 0.26648 0.27285 0.27384 0.28133 0.28603 0.29356 0.29457 0.30545 0.30849 0.30894 0.31073 0.31251 0.31751 0.32396 0.32774 0.33423 0.33540 0.34519 0.35225 0.35727 0.36208 0.36650 0.37211 0.37463 0.38535 0.38928 0.39474 0.40186 0.40940 0.41834 0.42417 0.43348 0.43941 0.44120 0.45397 0.46174 0.46626 0.47234 0.47818 0.48035 0.48764 0.49703 0.50715 0.51369 0.51779 0.52042 0.52342 0.53509 0.54249 0.54571 0.55571 0.55793 0.57139 0.57776 0.60689 0.62232 0.63970 0.65261 0.66390 0.67921 0.70701 0.74422 0.77686 0.79052 0.81558 0.83419 0.83808 0.84640 0.85494 0.87217 0.88117 0.88947 0.91155 0.92323 0.93181 0.94235 0.95200 0.95642 0.96566 0.97484 0.97958 0.99166 0.99672 1.00037 1.00648 1.00909 1.01349 1.01858 1.02716 1.02898 1.04131 1.05053 1.08468 1.08572 1.08787 1.10842 1.10976 1.11410 1.12746 1.13654 1.14988 1.15188 1.17012 1.17559 1.17948 1.18039 1.18348 1.19140 1.20264 1.21879 1.22337 1.24630 1.26253 1.30545 1.32458 1.34700 1.35801 1.38233 1.39616 1.44443 1.50132 1.51183 1.57454 1.64140 1.73012 22.41881 22.48852 22.51118 22.53325 22.56277 22.58504 22.60467 22.61930 22.63294 22.64907 22.65719 22.66429 22.67476 22.68355 22.69197 22.69508 22.69636 22.73601 31.51235 41.48891 41.51397 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O N 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 H H H H H -0.456653 -0.471846 -0.604755 -0.384770 -0.386558 -0.386201 -0.384135 -0.383971 -0.382388 -0.375180 -0.372438 -0.380313 -0.353505 -0.462456 -0.356494 -0.199683 -0.128310 -0.042390 -0.264705 -0.696751 -0.384768 0.194274 0.192837 0.193874 0.193344 0.194494 0.193417 0.193251 0.192515 0.191965 0.195681 0.191790 0.192002 0.197003 0.191414 0.189412 0.189063 0.196351 0.210262 0.187577 0.187583 0.211874 0.201969 0.194762 0.194588 0.225220 0.186765 0.208935 0.260603 0.209611 0.209677 0.214966 0.194903 0.249162 0.292192 0.250174 0.338960 0.345799 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 O O N C C C C C C C C C C C C C C C C C C -0.117693 -0.126047 -0.062388 0.002341 0.000660 0.001710 0.001631 0.003675 0.001405 0.013238 0.006037 0.026300 0.021655 -0.048613 0.032856 0.025537 0.058455 0.166545 -0.004102 -0.062497 0.059297 0.00000 -9.95582276e-01 -2.44976571e-01 -2.32231991e-02 3.02659122e+02 2.03587206e+00 1.76001828e+02 9.32306087e+00 -1.46596048e+00 1.76110446e+02 -8.8689 -4.5052 -2.1441 -0.0020 0.0009 0.0016 5.5148 16.0790 19.9999 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.7956 14.7195 19.9741 31.5457 36.3288 43.1371 47.0082 59.7057 65.9030 76.1146 82.5318 92.5082 105.2509 119.1967 121.7299 131.4781 134.9851 149.3581 151.5563 153.4302 183.3950 210.1122 220.8573 226.0789 230.9338 245.7553 275.4501 289.7026 297.7444 313.4053 322.1658 351.8054 374.8929 405.6674 437.9516 452.3913 483.4473 498.7045 511.9269 542.3229 629.1319 687.3301 720.1708 720.9356 723.2903 729.9331 744.2957 768.8280 801.9503 825.3920 851.6633 854.6745 887.2091 896.5292 915.4153 942.1534 966.7421 974.9631 977.4083 982.0056 988.1391 993.0237 1002.3370 1017.1113 1025.1891 1029.4513 1033.2225 1044.2895 1058.1404 1072.6123 1077.0261 1080.4576 1081.4768 1085.9321 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