Gaussian 09 GINC-KIMIK2027 CBGUSER 000132615 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 284.22349999999983 0 1 AuxInfo=1/0/N:16,17,5,7,3,9,4,11,6,13,8,14,10,15,19,20,23,12,18,22,21,2,1/E:(1,2)(15,16)(20,21)(22,23)/CRV:15.3,16.3,17.3,19.3,20.3,21.3/rA:59OOCCCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13;s14;s12;s12;s15;s18;s18;s1s20;s2s19;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2701.inp" -scrdir="/scratch/" chk=000132615.chk nprocshared=4 mem=7GB #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 000132615 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R59 1 1 2 2 3 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 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 22 23 21 58 22 59 4 5 24 25 6 26 27 7 28 29 8 30 31 9 32 33 10 34 35 11 36 37 12 38 39 13 40 41 16 17 42 14 43 44 15 45 46 18 47 48 49 50 51 52 53 54 19 20 22 55 21 56 23 23 57 1.3613 0.9727 1.3613 0.9727 1.5309 1.5315 1.0969 1.097 1.5302 1.0967 1.0967 1.5299 1.097 1.0972 1.53 1.0965 1.0965 1.5333 1.0969 1.0967 1.5327 1.0951 1.0969 1.5346 1.0975 1.0973 1.5405 1.098 1.0978 1.5311 1.0968 1.0968 1.5314 1.5291 1.0971 1.5337 1.0969 1.0968 1.5349 1.0978 1.0979 1.5093 1.098 1.0979 1.0953 1.0958 1.0939 1.0952 1.095 1.095 1.3949 1.3949 1.3948 1.0874 1.3947 1.0874 1.3949 1.3948 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 22 4 4 4 5 5 24 3 3 3 6 6 26 3 3 3 7 7 28 4 4 4 8 8 30 5 5 5 9 9 32 6 6 6 10 10 34 7 7 7 11 11 36 8 8 8 12 12 38 9 9 9 13 13 40 10 10 10 16 16 17 11 11 11 14 14 43 13 13 13 15 15 45 14 14 14 18 18 47 12 12 12 49 49 50 12 12 12 52 52 53 15 15 19 18 18 22 18 18 21 1 1 20 2 2 19 21 21 22 1 2 3 3 3 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 58 59 5 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 12 38 39 38 39 39 13 40 41 40 41 41 16 17 42 17 42 42 14 43 44 43 44 44 15 45 46 45 46 46 18 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 19 20 20 22 55 55 21 56 56 20 23 23 19 23 23 22 57 57 108.9147 108.92 112.921 109.5143 109.1349 109.0384 109.1952 106.8549 111.5212 109.4864 109.3223 109.6982 109.5822 107.1273 113.5711 109.2146 108.9217 109.2311 108.9595 106.7157 111.0012 109.6913 109.7643 109.6445 109.4327 107.2283 113.1559 109.091 109.4872 108.9078 109.1875 106.8128 113.6156 107.7279 109.5934 109.8803 108.9179 106.8885 115.5544 108.529 108.7898 108.3451 108.8548 106.3866 115.9185 108.7371 108.2553 108.9746 108.476 106.0342 113.271 108.8248 109.1889 109.4144 109.1234 106.8151 109.6684 112.5194 108.5874 109.7636 108.3005 107.8915 113.4659 109.228 109.2088 108.8204 109.1106 106.7914 115.2493 108.8153 108.5796 108.8672 108.9239 106.0109 114.6521 109.2853 109.2549 109.1112 108.8928 105.2216 111.4838 110.5714 111.6986 107.7619 108.4804 106.6406 111.2088 110.9436 110.5971 108.1324 108.0062 107.8234 119.9945 120.0081 119.9974 119.9958 119.9506 120.0535 120.0034 119.9377 120.0587 120.0097 119.9894 120.0009 120.0062 119.9902 120.0036 119.9989 120.0013 119.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D158 D159 D160 58 58 59 59 5 5 5 24 24 24 25 25 25 4 4 4 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 8 8 8 38 38 38 39 39 39 9 9 9 40 40 40 41 41 41 10 10 10 17 17 17 42 42 42 10 10 10 16 16 16 42 42 42 11 11 11 43 43 43 44 44 44 13 13 13 45 45 45 46 46 46 14 14 47 47 48 48 15 15 20 20 15 15 19 19 18 18 55 55 18 18 56 56 1 1 20 20 2 2 19 19 1 1 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 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 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 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 22 22 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 23 20 23 19 23 6 26 27 6 26 27 6 26 27 7 28 29 7 28 29 7 28 29 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 10 34 35 10 34 35 10 34 35 11 36 37 11 36 37 11 36 37 12 38 39 12 38 39 12 38 39 13 40 41 13 40 41 13 40 41 16 17 42 16 17 42 16 17 42 14 43 44 14 43 44 14 43 44 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 15 45 46 15 45 46 15 45 46 18 47 48 18 47 48 18 47 48 19 20 19 20 19 20 22 55 22 55 21 56 21 56 2 23 2 23 1 23 1 23 22 57 22 57 21 57 21 57 -0.0228 -179.9968 -0.0422 -179.9825 -178.7986 59.6086 -57.4631 -57.0895 -178.6823 64.2459 59.5626 -62.0301 -179.1019 -176.9094 60.908 -55.2893 61.1136 -61.069 -177.2664 -55.3047 -177.4873 66.3154 178.712 -59.9653 57.6065 -59.8181 61.5046 179.0763 57.5278 178.8504 -63.5778 177.88 56.4822 -60.0791 -59.9465 178.6557 62.0945 56.281 -65.1169 178.3219 179.7086 57.7432 -58.2032 58.3585 -63.6069 -179.5533 -58.9908 179.0437 63.0974 -176.0354 -54.1519 61.2091 -54.5344 67.3491 -177.2899 61.7562 -176.3603 -60.9993 -177.3262 -54.1931 60.5791 -56.5632 66.5698 -178.6579 60.212 -176.655 -61.8827 177.2506 -60.8184 55.4295 55.2687 177.1998 -66.5523 -60.0284 61.9027 178.1506 60.0023 -177.523 -58.1623 -63.0062 59.4685 178.8292 -178.0201 -55.5455 63.8152 176.7107 55.1181 -61.338 55.1097 -66.4828 177.061 -61.4317 176.9758 60.5197 54.3848 174.2448 -67.1652 -69.7132 50.1468 168.7368 172.7275 -67.4125 51.1775 -61.3845 178.2204 58.6194 61.0365 -59.3586 -178.9596 178.8505 58.4554 -61.1456 179.3001 56.7245 -58.2329 -58.8799 178.5446 63.5872 57.2941 -65.2814 179.7612 177.6151 -59.5488 55.0884 -59.837 62.999 177.6362 55.3324 178.1685 -67.1943 -90.0647 89.9925 147.0054 -32.9373 32.6576 -147.2852 -179.9295 0.179 0.0133 -179.8782 179.9426 -0.1727 -0.0002 179.8845 -179.9557 -0.0154 -0.0643 179.8759 -179.9847 -0.0107 0.1307 -179.8953 179.9826 -0.0305 0.0085 179.9955 179.9448 -0.0421 0.0045 -179.9824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 339 354 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 59 59 59 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= 22155 NPrTT= 109402 LenC2= 13616 LenP2D= 41529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.30D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 339 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00149 0.00281 0.00304 0.00310 0.00315 0.00325 0.00340 0.00355 0.00357 0.00364 0.00371 0.00372 0.00381 0.00451 0.01556 0.02150 0.02154 0.02156 0.02157 0.02158 0.02164 0.02168 0.02173 0.02178 0.02201 0.03385 0.03420 0.03439 0.03444 0.03445 0.03447 0.03449 0.03462 0.03470 0.03487 0.03519 0.03666 0.04053 0.04677 0.04742 0.04779 0.04791 0.04792 0.04799 0.04802 0.04805 0.04807 0.04811 0.04825 0.04907 0.05027 0.05407 0.05430 0.05478 0.05573 0.05581 0.08305 0.08402 0.08432 0.08435 0.08446 0.08453 0.08462 0.08469 0.08471 0.08473 0.08704 0.09258 0.12207 0.12246 0.12283 0.12287 0.12292 0.12301 0.12301 0.12304 0.12326 0.12343 0.12488 0.12856 0.15813 0.15982 0.15996 0.15999 0.16000 0.16000 0.16004 0.16012 0.16024 0.16227 0.16769 0.17055 0.17706 0.20705 0.21719 0.21901 0.21908 0.21908 0.21910 0.21915 0.21949 0.22023 0.22129 0.22337 0.22846 0.23487 0.23493 0.23764 0.24829 0.24987 0.25369 0.28511 0.29025 0.29029 0.29088 0.29142 0.29288 0.29308 0.29332 0.29366 0.29413 0.29421 0.29591 0.30020 0.30262 0.31712 0.33801 0.33895 0.33912 0.33913 0.33924 0.33938 0.33960 0.33985 0.34003 0.34005 0.34012 0.34019 0.34026 0.34030 0.34033 0.34037 0.34039 0.34041 0.34046 0.34051 0.34060 0.34065 0.34075 0.34136 0.34196 0.34219 0.34232 0.34264 0.34299 0.34638 0.34958 0.35114 0.35207 0.36957 0.42260 0.42424 0.44636 0.46244 0.46482 0.47173 0.49833 0.52685 0.52834 0.53368 RFO step: Lambda=-2.82044202D-09. 1 2 0.00073681 0.00000028 0.00000013 0.00000000 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 R59 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 D158 D159 D160 2.65919 1.86932 2.65916 1.86931 2.92041 2.92012 2.09819 2.09823 2.92008 2.09830 2.09827 2.92038 2.09824 2.09828 2.92127 2.09842 2.09832 2.92009 2.09816 2.09811 2.92122 2.09511 2.09894 2.92055 2.09827 2.09818 2.93410 2.10012 2.09890 2.92018 2.09775 2.09787 2.92558 2.92432 2.10091 2.91888 2.09845 2.09870 2.93734 2.09514 2.09497 2.87593 2.09424 2.09336 2.09348 2.09045 2.08797 2.09291 2.09028 2.09059 2.67585 2.67712 2.67829 2.07560 2.67689 2.07582 2.66249 2.66156 2.06352 1.92996 1.93018 1.97867 1.90692 1.90632 1.90743 1.90693 1.85339 1.97893 1.90637 1.90711 1.90663 1.90723 1.85337 1.97913 1.90710 1.90655 1.90692 1.90651 1.85343 1.97892 1.90688 1.90776 1.90598 1.90716 1.85292 1.97803 1.90652 1.90701 1.90700 1.90765 1.85350 1.97135 1.90006 1.90641 1.91955 1.90669 1.85620 1.97895 1.90645 1.90715 1.90651 1.90708 1.85351 2.00757 1.90800 1.89524 1.89891 1.89441 1.85357 1.97664 1.90757 1.90682 1.90814 1.90717 1.85345 1.95848 1.92721 1.87868 1.92629 1.88449 1.88615 1.97629 1.90780 1.90685 1.90842 1.90742 1.85301 1.96760 1.91429 1.91609 1.90445 1.90405 1.85384 1.96968 1.89443 1.89692 1.91827 1.91889 1.86233 1.92833 1.93564 1.95545 1.88024 1.88284 1.87858 1.92976 1.94324 1.94273 1.87994 1.88098 1.88466 2.10373 2.09898 2.08004 2.09243 2.08957 2.10118 2.09265 2.08926 2.10127 2.13291 2.03110 2.11918 2.13230 2.03161 2.11927 2.06280 2.11015 2.11023 0.00121 -3.13687 0.00479 -3.14049 3.13620 1.00554 -1.01502 -1.01508 3.13746 1.11689 1.00537 -1.12528 3.13734 -3.14066 1.01082 -1.00990 1.01090 -1.12080 -3.14152 -1.01017 3.14132 1.12059 3.14039 -1.01261 1.00805 -1.01228 1.11790 3.13856 1.00849 3.13867 -1.12385 3.13660 1.00597 -1.01477 -1.01479 3.13777 1.11703 1.00581 -1.12482 3.13763 3.12761 0.99011 -1.02995 0.99693 -1.14057 3.12255 -1.02290 3.12278 1.10272 -3.13959 -1.00902 1.01177 -1.00924 1.12133 -3.14106 1.01213 -3.14049 -1.11970 3.05966 -1.08164 0.93349 -1.09695 1.04493 3.06006 0.93420 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0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00017 -0.00012 -0.00016 -0.00014 0.00010 0.00009 0.00010 0.00009 0.00007 0.00009 0.00011 0.00009 0.00010 -0.00007 -0.00006 -0.00005 -0.00006 -0.00006 -0.00004 -0.00007 -0.00006 -0.00005 0.00034 0.00032 0.00034 0.00036 0.00034 0.00036 0.00035 0.00032 0.00035 -0.00002 -0.00003 -0.00005 -0.00003 -0.00004 -0.00005 -0.00004 -0.00005 -0.00006 0.00023 0.00024 0.00026 0.00025 0.00026 0.00028 0.00022 0.00023 0.00025 -0.00013 -0.00010 -0.00011 -0.00011 -0.00009 -0.00010 -0.00010 -0.00008 -0.00009 0.00047 0.00043 0.00047 0.00046 0.00043 0.00046 0.00044 0.00040 0.00043 0.00011 0.00008 0.00009 0.00009 0.00005 0.00006 0.00010 0.00007 0.00007 -0.00007 -0.00010 -0.00008 -0.00005 -0.00008 -0.00006 -0.00006 -0.00009 -0.00006 0.00002 0.00003 0.00004 0.00006 0.00007 0.00007 0.00004 0.00006 0.00006 -0.00032 -0.00033 -0.00035 -0.00031 -0.00032 -0.00034 -0.00030 -0.00031 -0.00033 -0.00020 -0.00020 -0.00019 -0.00021 -0.00021 -0.00020 -0.00023 -0.00023 -0.00022 0.00018 0.00017 0.00016 0.00018 0.00016 0.00015 0.00017 0.00016 0.00014 -0.00014 -0.00011 -0.00012 -0.00011 -0.00008 -0.00010 -0.00011 -0.00009 -0.00010 0.00037 0.00042 0.00035 0.00040 0.00036 0.00041 0.00005 0.00006 0.00000 0.00001 -0.00003 -0.00005 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00005 0.00000 -0.00004 -0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 2.65923 1.86932 2.65920 1.86930 2.92041 2.92012 2.09818 2.09822 2.92007 2.09830 2.09827 2.92037 2.09823 2.09828 2.92127 2.09842 2.09831 2.92009 2.09816 2.09810 2.92120 2.09510 2.09894 2.92055 2.09827 2.09818 2.93412 2.10011 2.09889 2.92017 2.09774 2.09786 2.92558 2.92432 2.10090 2.91888 2.09844 2.09870 2.93735 2.09514 2.09496 2.87591 2.09423 2.09336 2.09347 2.09046 2.08796 2.09290 2.09027 2.09059 2.67586 2.67712 2.67828 2.07560 2.67689 2.07581 2.66248 2.66155 2.06351 1.92993 1.93014 1.97864 1.90693 1.90633 1.90743 1.90693 1.85339 1.97896 1.90637 1.90710 1.90662 1.90722 1.85337 1.97916 1.90708 1.90655 1.90691 1.90651 1.85343 1.97886 1.90689 1.90777 1.90599 1.90719 1.85293 1.97800 1.90654 1.90701 1.90701 1.90765 1.85350 1.97141 1.90003 1.90641 1.91952 1.90668 1.85620 1.97898 1.90645 1.90714 1.90651 1.90707 1.85350 2.00755 1.90801 1.89526 1.89889 1.89441 1.85358 1.97662 1.90756 1.90683 1.90813 1.90719 1.85345 1.95847 1.92721 1.87870 1.92626 1.88448 1.88616 1.97630 1.90779 1.90685 1.90841 1.90742 1.85301 1.96760 1.91431 1.91608 1.90444 1.90403 1.85384 1.96969 1.89443 1.89691 1.91828 1.91888 1.86232 1.92834 1.93563 1.95547 1.88024 1.88285 1.87855 1.92976 1.94323 1.94274 1.87995 1.88098 1.88466 2.10371 2.09901 2.08004 2.09243 2.08956 2.10119 2.09264 2.08925 2.10128 2.13288 2.03111 2.11919 2.13227 2.03163 2.11928 2.06278 2.11014 2.11025 0.00104 -3.13700 0.00462 -3.14063 3.13630 1.00563 -1.01492 -1.01499 3.13753 1.11698 1.00548 -1.12519 3.13744 -3.14073 1.01076 -1.00995 1.01084 -1.12086 -3.14156 -1.01024 3.14125 1.12054 3.14074 -1.01229 1.00839 -1.01192 1.11824 3.13892 1.00884 3.13899 -1.12351 3.13657 1.00594 -1.01481 -1.01482 3.13773 1.11698 1.00577 -1.12486 3.13757 3.12784 0.99035 -1.02969 0.99718 -1.14031 3.12284 -1.02267 3.12301 1.10298 -3.13972 -1.00912 1.01165 -1.00935 1.12125 -3.14116 1.01202 -3.14057 -1.11979 3.06013 -1.08121 0.93395 -1.09649 1.04535 3.06052 0.93464 3.07648 -1.19154 3.13487 -1.01644 1.00472 1.00431 3.13618 -1.12584 -1.01647 1.11541 3.13658 1.10427 -3.02196 -0.96674 -1.04245 1.11451 -3.11345 -3.05227 -0.89532 1.15990 -3.13833 1.01268 -1.00810 1.01329 -1.11888 -3.13966 -1.00839 -3.14057 1.12184 1.03291 3.11657 -1.06707 -1.12458 0.95908 3.05863 3.10050 -1.09902 1.00053 -1.08752 3.10649 1.00262 1.08796 -1.00121 -3.10507 -3.13815 1.05586 -1.04801 3.13172 1.00586 -1.02486 -1.01963 3.13769 1.10697 1.00181 -1.12405 3.12841 -3.13353 -1.00277 1.01636 -1.00210 1.12867 -3.13539 1.01625 -3.13617 -1.11704 -1.63392 1.47597 2.53197 -0.64133 0.48699 -2.68630 3.10656 -0.03887 -0.00367 3.13408 -3.10736 0.03984 0.00296 -3.13303 3.13987 0.00213 0.00214 -3.13560 -3.13853 -0.00067 -0.00258 3.13528 3.13715 0.00016 -0.00091 -3.13791 -3.13777 -0.00078 0.00018 3.13718 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.003586 0.000737 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.008890e-09 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 R59 1 1 2 2 3 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 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 22 23 21 58 22 59 4 5 24 25 6 26 27 7 28 29 8 30 31 9 32 33 10 34 35 11 36 37 12 38 39 13 40 41 16 17 42 14 43 44 15 45 46 18 47 48 49 50 51 52 53 54 19 20 22 55 21 56 23 23 57 1.4072 0.9892 1.4072 0.9892 1.5454 1.5453 1.1103 1.1103 1.5452 1.1104 1.1104 1.5454 1.1103 1.1104 1.5459 1.1104 1.1104 1.5452 1.1103 1.1103 1.5458 1.1087 1.1107 1.5455 1.1104 1.1103 1.5527 1.1113 1.1107 1.5453 1.1101 1.1101 1.5482 1.5475 1.1118 1.5446 1.1105 1.1106 1.5544 1.1087 1.1086 1.5219 1.1082 1.1078 1.1078 1.1062 1.1049 1.1075 1.1061 1.1063 1.416 1.4167 1.4173 1.0984 1.4166 1.0985 1.4089 1.4084 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A108 A109 A110 21 22 4 4 4 5 5 24 3 3 3 6 6 26 3 3 3 7 7 28 4 4 4 8 8 30 5 5 5 9 9 32 6 6 6 10 10 34 7 7 7 11 11 36 8 8 8 12 12 38 9 9 9 13 13 40 10 10 10 16 16 17 11 11 11 14 14 43 13 13 13 15 15 45 14 14 14 18 18 47 12 12 12 49 49 50 12 12 12 52 52 53 15 15 19 18 18 22 18 18 21 1 1 20 2 2 19 21 21 22 1 2 3 3 3 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 58 59 5 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 12 38 39 38 39 39 13 40 41 40 41 41 16 17 42 17 42 42 14 43 44 43 44 44 15 45 46 45 46 46 18 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 19 20 20 22 55 55 21 56 56 20 23 23 19 23 23 22 57 57 110.5786 110.5909 113.3697 109.2583 109.2242 109.2878 109.2588 106.1913 113.3841 109.2272 109.2696 109.2417 109.2762 106.1903 113.3959 109.2688 109.2372 109.2583 109.2347 106.1937 113.3836 109.2559 109.3063 109.2046 109.2723 106.1645 113.3325 109.2355 109.2637 109.2631 109.3005 106.1975 112.9499 108.8652 109.2293 109.9822 109.2451 106.3527 113.3853 109.2315 109.2719 109.2348 109.2678 106.1982 115.0255 109.3201 108.5891 108.7995 108.5415 106.2018 113.2533 109.2959 109.2525 109.3282 109.273 106.1947 112.2124 110.4207 107.6406 110.368 107.9731 108.0687 113.2328 109.3086 109.2546 109.3444 109.2869 106.1697 112.7354 109.6806 109.7838 109.1168 109.0941 106.217 112.8544 108.5429 108.6854 109.9086 109.9446 106.7038 110.4853 110.9039 112.0389 107.7301 107.8787 107.6348 110.5674 111.3395 111.3104 107.7127 107.772 107.9831 120.5347 120.2629 119.1778 119.8873 119.7236 120.3887 119.8998 119.7055 120.3939 122.2067 116.3732 121.4198 122.1717 116.4027 121.4253 118.1896 120.9026 120.9073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D157 D158 D159 58 58 59 59 5 5 5 24 24 24 25 25 25 4 4 4 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 8 8 8 38 38 38 39 39 39 9 9 9 40 40 40 41 41 41 10 10 10 17 17 17 42 42 42 10 10 10 16 16 16 42 42 42 11 11 11 43 43 43 44 44 44 13 13 13 45 45 45 46 46 46 14 14 47 47 48 48 15 15 20 20 15 15 19 19 18 18 55 55 18 18 56 56 1 1 20 20 2 2 19 1 1 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 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 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 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 21 21 22 22 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 20 23 19 23 6 26 27 6 26 27 6 26 27 7 28 29 7 28 29 7 28 29 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 10 34 35 10 34 35 10 34 35 11 36 37 11 36 37 11 36 37 12 38 39 12 38 39 12 38 39 13 40 41 13 40 41 13 40 41 16 17 42 16 17 42 16 17 42 14 43 44 14 43 44 14 43 44 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 15 45 46 15 45 46 15 45 46 18 47 48 18 47 48 18 47 48 19 20 19 20 19 20 22 55 22 55 21 56 21 56 2 23 2 23 1 23 1 23 22 57 22 57 21 57 21 0.0694 -179.7296 0.2744 -179.937 179.6908 57.6134 -58.1563 -58.1596 179.763 63.9933 57.6034 -64.474 179.7563 -179.9468 57.916 -57.8629 57.92 -64.2172 -179.9961 -57.8787 179.9841 64.2052 179.9313 -58.0183 57.757 -57.9994 64.051 179.8263 57.7822 179.8325 -64.3921 179.7137 57.6379 -58.1418 -58.1433 179.7809 64.0012 57.6284 -64.4474 179.7729 179.1991 56.729 -59.0118 57.1202 -65.35 178.9092 -58.6077 178.9221 63.1813 -179.8854 -57.8127 57.9701 -57.8249 64.2477 -179.9694 57.9906 -179.9367 -64.1539 175.3058 -61.9736 53.4849 -62.8506 59.87 175.3285 53.5257 176.2462 -68.2952 179.6084 -58.2422 57.5615 57.5376 179.687 -64.5093 -58.2448 63.9046 179.7083 63.2742 -173.1397 -55.3855 -59.7248 63.8613 -178.3845 -174.8792 -51.2931 66.4612 -179.8144 58.0201 -57.762 58.0543 -64.1112 -179.8933 -57.7789 -179.9444 64.2735 59.1996 178.5853 -61.1184 -64.416 54.9697 175.266 177.6631 -62.9513 57.3451 -62.2993 178.0001 57.4568 62.3477 -57.3529 -177.8961 -179.7901 60.5093 -60.0339 179.4239 57.6216 -58.729 -58.4306 179.7671 63.4165 57.3895 -64.4128 179.2366 -179.5305 -57.4479 58.2401 -57.4099 64.6726 -179.6393 58.2335 -179.684 -63.9959 -93.6379 84.543 145.0508 -36.7683 27.8818 -153.9373 177.9902 -2.2303 -0.2102 179.5693 -178.037 2.2854 0.1684 -179.5092 179.9008 0.1227 0.1227 -179.6554 -179.8258 -0.0369 -0.1504 179.6386 179.7479 0.011 -0.0528 -179.7897 -179.7805 -0.0436 0.0098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 284.22349999999983 AuxInfo=1/0/N:16,17,5,7,3,9,4,11,6,13,8,14,10,15,19,20,23,12,18,22,21,2,1/E:(1,2)(15,16)(20,21)(22,23)/CRV:15.3,16.3,17.3,19.3,20.3,21.3/rA:59OOCCCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13;s14;s12;s12;s15;s18;s18;s1s20;s2s19;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0395757 0.0314458 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-0.02142 0.00446 -0.05904 -0.00487 0.00972 -0.00011 0.06867 -0.02080 0.07223 0.01492 0.01692 -0.03292 0.03919 -0.02632 -0.00689 -0.00059 -0.01187 -0.02182 0.00244 0.00302 0.00252 -0.00007 0.00480 0.00397 0.00042 -0.00036 -0.00103 0.00045 0.11811 -0.11474 0.00988 -0.01568 0.00471 0.00801 0.00258 -0.01255 -0.01145 0.00284 0.00476 0.00090 0.00257 -0.00038 0.00973 -0.00312 -0.00196 -0.00343 0.00617 -0.00495 0.00423 0.00029 -0.00324 -0.00157 0.00322 -0.03356 0.02291 -0.00695 -0.03267 0.05348 0.00930 0.00386 0.00362 0.00090 -0.01566 -0.01698 -0.01024 0.02216 0.02177 -0.00386 0.05646 0.02251 0.03781 0.02809 0.00517 0.01778 -0.02176 -0.01714 0.01026 0.00085 -0.00168 0.01863 0.00477 -0.01793 -0.01559 0.06905 -0.03442 -0.00408 0.01850 -0.04559 0.02037 -0.02012 0.01226 0.00441 0.01377 0.02751 0.02029 0.01265 -0.02364 -0.05443 0.01409 -0.00825 0.01476 -0.02548 0.01292 -0.06083 0.00263 -0.03907 -0.01266 -0.02214 0.01512 0.00544 -0.00138 -0.01552 0.00721 0.03957 0.04765 -0.00087 0.05585 -0.00360 0.03236 0.01367 0.03772 -0.00005 -0.00215 0.03810 0.01187 -0.01872 0.05816 -0.06381 -0.02343 0.07102 0.08533 0.01342 0.06814 0.04796 0.05258 -0.06027 -0.01444 -0.01624 0.06758 0.04521 -0.04842 -0.09686 -0.09207 0.03995 0.03163 0.01126 -0.05017 -0.02769 0.13724 0.01977 0.03308 0.20599 0.19392 0.28733 -0.30889 0.05898 -0.08235 0.01367 -0.06085 0.13772 0.33028 -0.10236 0.25118 0.47217 -0.34667 -0.07691 0.12970 -0.14507 -0.38452 -0.21879 -0.11821 0.06322 -0.26656 0.02453 -0.06212 0.06164 0.06232 0.14728 -0.01914 0.21543 0.55667 0.05616 0.26204 -0.42862 0.18811 0.14920 -0.07712 -0.09809 0.08838 -0.00184 0.01620 0.02099 -0.04810 -0.01726 0.00968 0.00702 -0.03580 -0.00117 -0.03134 -0.00575 -0.03150 0.12244 -0.01508 -0.04390 -0.02505 -0.02063 0.00326 0.00067 -0.00059 -0.00302 -0.01181 0.02088 -0.01669 0.01589 -0.44531 -0.48254 -0.00102 -0.00044 -0.00056 -0.00708 -0.00045 -0.00041 0.00040 0.00059 -0.00096 0.00009 -0.00159 0.00216 -0.00298 0.00023 -0.00117 0.00726 0.00505 0.00210 0.00114 0.00037 -0.00175 -0.01946 -0.02492 0.00051 0.00001 -0.00137 -0.00002 0.00082 0.00047 -0.00101 -0.00005 0.00001 0.00072 0.00011 0.00002 0.00010 0.00005 0.00003 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00621 -0.00475 -0.00551 0.00153 -0.00331 -0.00518 -0.00837 0.01076 0.01600 0.01198 0.01226 -0.01073 -0.00095 -0.00872 -0.06455 0.00175 -0.04849 -0.05001 -0.00880 0.01765 0.02528 0.04522 -0.00136 0.04682 0.03787 -0.00877 0.01970 -0.04495 0.00432 0.00155 0.00217 0.00431 0.00314 -0.00364 0.00205 -0.00073 -0.00166 -0.02765 0.01907 0.01553 -0.04619 0.00763 -0.05910 -0.01013 0.01325 -0.00246 0.05020 -0.01503 0.05013 0.01058 0.00995 -0.02382 0.03294 -0.01965 -0.00382 -0.00361 -0.00898 -0.02117 0.00299 0.00294 0.00238 -0.00013 0.00453 0.00472 -0.00024 -0.00021 -0.00051 0.00095 0.88313 -0.95703 -0.04857 -0.06879 0.02217 0.01847 -0.00083 -0.03501 -0.06847 -0.04840 -0.00849 -0.00677 -0.01376 -0.12741 0.29760 0.03442 -0.13074 -0.12546 0.06604 0.13865 0.00187 0.08506 0.09796 0.04640 0.15450 -0.27124 0.13455 -0.16177 -0.20593 0.41703 0.05235 -0.11902 0.11492 0.03797 -0.16849 -0.14254 -0.15655 0.16100 0.18684 -0.02741 0.63031 0.21746 0.42937 0.32360 0.18882 0.30382 0.01205 -0.08545 0.40217 0.21660 -0.12554 0.05917 0.01438 -0.03580 -0.09879 0.37646 -0.06259 -0.06057 0.09992 -0.40674 0.07614 -0.07216 0.04463 -0.02669 0.10627 0.37671 0.16483 0.07038 -0.14150 -0.22287 0.05938 0.10067 0.08097 -0.06303 0.11202 -0.25811 -0.04860 -0.07648 -0.07574 0.02737 -0.10507 -0.12771 0.10765 -0.09329 -0.01858 0.00627 0.04175 -0.20005 0.14593 0.26567 -0.20557 0.28685 -0.07143 -0.00493 0.02659 0.09596 -0.05403 -0.12639 0.16879 -0.11889 -0.17560 0.24753 0.13057 0.12370 0.09872 0.06726 0.05601 -0.09947 0.04177 -0.04116 0.04352 -0.04533 0.14040 0.01603 0.13172 -0.00456 -0.03655 -0.22229 -0.05130 0.07123 -0.20086 -0.03182 -0.03706 -0.20952 -0.45993 -0.60755 0.33205 -0.95890 0.23699 -0.13249 0.14770 -0.41806 -1.10176 0.45417 -0.63742 -0.80183 0.43241 0.01526 -0.21770 -0.31304 -0.12493 0.12124 0.13044 -0.06113 0.34222 -0.21497 -0.00562 -0.16533 -0.35366 -0.32918 -0.19216 0.68354 0.13726 -0.01355 -0.26007 0.48115 -0.23740 0.07739 0.13832 0.08723 0.07191 -0.01040 0.02155 -0.03569 0.01741 0.04960 0.05374 -0.02816 -0.01807 -0.01017 -0.05978 0.00706 -0.06653 -0.27322 0.14112 0.06196 -0.13939 0.11461 0.08387 0.23836 0.19598 0.04060 0.00514 -0.04411 0.03196 -0.02536 0.27332 0.18372 0.01106 -0.01115 -0.01884 0.05621 -0.02232 -0.01298 0.00289 -0.00220 0.00708 -0.00075 0.01309 -0.01798 0.02362 -0.01202 0.02122 -0.04546 -0.03097 -0.01210 -0.00828 -0.00099 0.00004 -0.00755 -0.00714 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 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 59 H 1S 2S 1 3.2504 -0.0969 -1.4779 3.5719 -195.2257 -129.5170 -149.4982 -0.7421 9.9547 1.3007 -37.1454 28.5633 8.5821 -0.7421 9.9547 1.3007 342.4107 -0.3410 2.3568 -136.6547 -21.8805 -94.4806 -36.6558 -1.6049 -3.2913 -2.2313 -49533.7355 -757.6526 -646.0850 -118.6190 456.1386 -75.7641 23.5518 -35.2910 4.2144 -6869.8080 -7577.4697 -273.8761 80.1685 65.7512 -6.6155 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:16,17,5,7,3,9,4,11,6,13,8,14,10,15,19,20,23,12,18,22,21,2,1/E:(1,2)(15,16)(20,21)(22,23)/CRV:15.3,16.3,17.3,19.3,20.3,21.3/rA:59OOCCCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13;s14;s12;s12;s15;s18;s18;s1s20;s2s19;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9929786 0.0308363 0.0305737 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= 255 256 256 257 258 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 22155 NPrTT= 109402 LenC2= 13526 LenP2D= 41167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.54D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 253 254 254 255 255 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -970.313556798931 -970.531387384447 -0.217830585516 -970.944278461449 -0.412891077001 -970.944373259710 -0.000094798261 -970.950722167994 -0.006348908284 -970.951022327851 -0.000300159857 -970.951031405849 -0.000009077998 -970.951527942843 -0.000496536994 -970.951529667239 -0.000001724396 -970.951529220365 0.000000446874 -970.951530498432 -0.000001278067 -970.951530507579 -0.000000009147 -970.951530507794 -0.000000000215 -970.951530507838 -0.000000000044 -970.951530507889 -0.000000000051 -970.951530508 15 9.670723594583e+02 -5.593122084450e+03 1.987404887525e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295904 IEndB= 295904 NGot= 939524096 MDV= 939336339 LenX= 939336339 LenY= 939244694 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. 1.27879136e+00 -3.81066684e-02 -5.81466260e-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 59 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024672977 0.013900720 0.013569599 -0.025400383 -0.014358877 0.011757091 -0.003268159 -0.000040829 -0.005465305 -0.003483546 -0.001276512 0.009312863 -0.000709470 0.000418127 0.002316087 0.003794212 -0.002155211 -0.007840407 -0.004222191 0.000396730 -0.000603393 0.005018271 0.001821190 0.002822119 -0.000786397 0.000959717 -0.001629640 0.001276065 -0.004634405 0.002650930 0.003079012 -0.000927872 0.000498229 -0.005096938 0.008159964 -0.001370564 -0.003754316 -0.000306717 -0.001229043 0.001817837 -0.000201355 0.006074133 0.001117855 0.000045177 -0.007954128 0.004473214 -0.000636706 -0.007574389 -0.001662919 -0.004140534 0.002348235 0.014193557 0.000414025 -0.006492648 0.007558768 -0.004431585 -0.003654726 0.007873346 0.004420077 -0.003098456 0.008652102 -0.018574963 -0.005066639 0.009678663 0.018755603 -0.002646809 -0.019935778 -0.000142899 0.010072380 0.000494165 -0.005930652 0.005613974 -0.000522725 0.006054447 0.005550408 0.000469188 0.006043814 -0.005263029 0.000922534 -0.005879985 -0.005516217 0.000523859 -0.006258229 -0.005507829 0.000213782 0.005951208 -0.005933005 -0.000336498 0.005957454 0.005414677 -0.001101621 -0.005948747 0.005726305 -0.000019200 0.006360357 0.005831861 -0.000155437 -0.005967835 0.006183978 0.000762944 0.005986624 -0.005787950 -0.000479393 -0.006269427 -0.005746164 0.001180566 0.005900236 -0.006304744 -0.000018748 -0.006475113 -0.005497315 0.000797098 0.006892403 0.005201195 -0.000445014 -0.006696405 0.005729793 -0.001817476 -0.005851078 0.006148254 -0.000129783 0.006230227 0.005734842 -0.000344391 -0.007017118 -0.005573314 0.000829383 -0.006150620 -0.006182887 0.001372772 0.006246479 -0.005995846 -0.000852795 0.005425388 0.005297947 -0.001523926 -0.005619457 0.004678220 0.001880494 0.006428344 -0.002857581 0.001800644 -0.006243461 -0.003641028 -0.001707236 0.005517818 0.004709563 0.006712439 0.001776879 -0.002711081 -0.005357278 0.001305472 -0.004599129 -0.000091717 0.005923765 0.004690712 0.006167110 0.000528828 -0.003057130 0.000924231 -0.005879179 0.005425299 0.003974766 -0.006407109 -0.003059589 0.004307475 0.006581983 -0.002225227 -0.004053663 -0.000028104 0.001876441 0.005369984 0.014615009 -0.001657593 0.004713638 -0.014567082 -0.003492330 0.025400383 0.006358187 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -970.966013134427 -970.966027611031 -0.000014476605 -970.966027338683 0.000000272348 -970.966027700238 -0.000000361555 -970.966027701010 -0.000000000772 -970.966027701882 -0.000000000872 -970.966027701909 -0.000000000027 -970.966027701921 -0.000000000012 -970.966027702 8 9.656869685940e+02 -5.554428053988e+03 1.968988103520e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295904 IEndB= 295904 NGot= 939524096 MDV= 939336339 LenX= 939336339 LenY= 939244694 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.789508 -18.789505 -9.966995 -9.966975 -9.918630 -9.899844 -9.899669 -9.899575 -9.894710 -9.894609 -9.892980 -9.889939 -9.887438 -9.885976 -9.884736 -9.884044 -9.883422 -9.883058 -9.882795 -9.881987 -9.881262 -9.875111 -9.874720 -0.967848 -0.966176 -0.776708 -0.733621 -0.729541 -0.719595 -0.705449 -0.687885 -0.667303 -0.666815 -0.642230 -0.614182 -0.605536 -0.583761 -0.574266 -0.553465 -0.528883 -0.519749 -0.514103 -0.508050 -0.505904 -0.498432 -0.488815 -0.460138 -0.446608 -0.428902 -0.420476 -0.410770 -0.406715 -0.395291 -0.385944 -0.383883 -0.379930 -0.374575 -0.369866 -0.362523 -0.358609 -0.353250 -0.350009 -0.345822 -0.337879 -0.333132 -0.330182 -0.327780 -0.326010 -0.319684 -0.313543 -0.308723 -0.303386 -0.302419 -0.293615 -0.291629 -0.288550 -0.282816 -0.280992 -0.276359 -0.275055 -0.272505 -0.271795 -0.269421 -0.266927 -0.266115 -0.257135 -0.244881 -0.199409 -0.190616 -0.030491 -0.018810 0.027920 0.040952 0.079238 0.083151 0.084679 0.086315 0.090276 0.091402 0.099049 0.103937 0.110131 0.113489 0.119326 0.122272 0.123177 0.127375 0.136672 0.139675 0.143504 0.148699 0.150674 0.152780 0.154606 0.158373 0.160296 0.163743 0.167782 0.170680 0.171197 0.173942 0.176533 0.178518 0.186849 0.188943 0.190802 0.193246 0.196776 0.199081 0.199479 0.201911 0.205439 0.208283 0.213324 0.216982 0.220497 0.226918 0.227453 0.233681 0.235981 0.239124 0.241719 0.244133 0.256000 0.262997 0.266312 0.269483 0.272879 0.283246 0.287999 0.289533 0.294538 0.301818 0.304504 0.305331 0.307365 0.309908 0.311683 0.317392 0.321615 0.323655 0.333577 0.339269 0.343537 0.347458 0.351031 0.359650 0.361182 0.362871 0.369518 0.371305 0.375661 0.381041 0.388719 0.394018 0.399721 0.403253 0.407676 0.411395 0.416731 0.423110 0.431199 0.432947 0.434204 0.444529 0.456881 0.462635 0.469670 0.477104 0.481037 0.489452 0.493060 0.503919 0.508858 0.512695 0.516762 0.525075 0.531250 0.546255 0.551943 0.558738 0.561035 0.569012 0.574111 0.581967 0.586706 0.597240 0.638598 0.647812 0.659261 0.669427 0.674585 0.721638 0.725100 0.736443 0.738165 0.757218 0.783146 0.834086 0.836958 0.847284 0.864794 0.867993 0.885648 0.892906 0.904316 0.922966 0.932066 0.950715 0.957116 0.963100 0.964710 0.966675 0.970805 0.989336 0.994026 0.997854 1.004640 1.021414 1.025352 1.030029 1.044149 1.050094 1.053958 1.058572 1.067877 1.077783 1.080383 1.095992 1.104674 1.109508 1.124556 1.129019 1.135459 1.141952 1.160623 1.165179 1.172893 1.175827 1.178240 1.189420 1.191755 1.210852 1.221458 1.250633 1.258983 1.265093 1.280139 1.296617 1.316390 1.344158 1.367827 1.377757 1.424131 1.471196 1.525677 1.579353 1.689337 1.749279 22.317124 22.483853 22.519383 22.526153 22.546510 22.562632 22.583521 22.607003 22.630772 22.641456 22.652109 22.668085 22.677875 22.681572 22.683523 22.686879 22.691605 22.694484 22.696852 22.699541 22.781643 41.507926 41.534502 29.116861 29.117124 15.957221 15.957278 15.955844 15.953723 15.956689 15.954024 15.960160 15.953369 15.958011 15.958077 15.958100 15.958110 15.958130 15.958104 15.958159 15.958147 15.957939 15.957975 15.957899 15.957079 15.957311 2.568285 2.593930 1.561845 1.325229 1.329943 1.364223 1.405059 1.438304 1.782782 1.475971 1.447250 1.450724 1.337502 1.465583 1.666550 1.491477 1.586626 1.529960 1.187726 1.202357 1.296732 1.621575 1.238199 1.421742 1.175226 0.830935 0.883229 1.330413 1.192835 0.956530 1.191759 1.013936 0.990953 1.100188 1.088692 1.208431 1.106894 1.349089 1.307875 1.307185 1.261630 1.319940 1.128689 1.140368 1.755671 1.239863 1.478452 1.434421 1.617120 1.238502 1.263752 1.330128 1.579117 1.172922 1.165139 1.118592 1.141491 1.456930 1.067461 1.031951 1.132630 1.159943 1.628005 1.596177 1.564943 1.660567 1.517103 1.731751 1.455300 1.441153 1.215399 1.012752 1.034076 0.983618 0.966418 1.137568 1.398323 1.272567 1.127485 1.176366 1.076093 1.367431 1.204059 1.073179 1.247870 1.187720 1.230939 0.866544 1.325485 1.119695 0.988560 1.226486 1.028812 1.249354 1.579138 1.291501 1.486978 1.097829 1.159160 1.290785 1.136732 1.223439 1.361099 1.240556 1.176237 1.273980 1.245045 1.243697 1.360570 1.359179 1.495182 1.200295 1.448116 1.249736 1.369904 1.377242 1.574034 1.441250 1.468613 1.348624 1.512573 1.511715 1.381922 1.142697 1.461775 1.428667 1.443797 1.390597 1.684011 1.539306 1.343308 1.139721 1.078749 1.032729 1.087915 1.592430 1.469912 1.456839 1.362193 1.452959 1.611202 1.482721 1.439109 1.612237 1.425978 1.689295 1.997157 2.009681 1.828924 1.623338 1.619974 1.748212 1.545548 1.923877 2.083291 2.041742 2.233777 2.394883 2.013991 1.990251 1.925971 2.170425 1.918765 2.126050 1.998226 1.998526 2.044342 2.089207 2.041694 1.983348 2.363474 2.635038 2.772393 2.519806 2.016337 2.321514 1.438989 1.488914 1.489103 1.602733 2.357597 2.232206 2.133235 2.235719 1.971394 2.845242 2.069860 2.273264 2.278494 2.080299 2.631594 2.231836 2.234910 2.474622 2.436021 2.843665 3.089812 2.903362 2.128136 3.030225 2.852664 2.873840 3.030911 2.912427 2.977624 3.076906 3.100747 3.088512 2.754661 2.516077 3.027429 3.047200 2.999525 2.923676 2.757351 2.989358 3.032423 2.978988 2.889919 2.673434 2.645010 2.844273 2.809913 2.684040 2.641343 2.666068 3.002664 2.598259 2.617230 2.618389 2.577843 2.612391 2.623572 2.584746 2.595896 2.565155 2.568374 2.599905 2.589098 2.625370 2.648286 2.681388 2.636311 2.659284 2.674591 2.748031 2.729532 2.786184 2.878879 2.801558 2.818038 2.828239 2.832797 2.849995 5.058714 5.096848 57.406326 57.417231 57.417691 57.403754 57.416219 57.415054 57.415134 57.413012 57.409027 57.397957 57.403242 57.395119 57.384704 57.376712 57.398668 57.392753 57.378536 57.372240 57.373770 57.373870 57.383639 105.846382 105.844980 9.656869685940D+02 PT5282.800S 2017-07-13T08:29:01.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|59 H 1S|2S 1.13223 0.85949 0.94705 0.88242 1.20956 0.98908 1.28688 0.41904 0.19566 0.49728 1.13223 0.85949 0.94705 0.88235 1.21072 0.98941 1.28545 0.42200 0.19669 0.49331 1.17427 0.81419 0.72484 0.60374 0.86777 0.92115 0.88412 0.04949 0.21997 0.14239 1.17427 0.81419 0.72511 0.60304 0.86848 0.92129 0.88373 0.05111 0.21767 0.14056 1.17427 0.81419 0.72504 0.60267 0.86727 0.92120 0.88481 0.04732 0.21428 0.14385 1.17426 0.81419 0.72476 0.60519 0.86822 0.92185 0.88410 0.04675 0.22293 0.13845 1.17426 0.81419 0.72486 0.60424 0.86626 0.92207 0.88513 0.04940 0.21901 0.14215 1.17425 0.81418 0.72441 0.60690 0.86759 0.92317 0.88621 0.04402 0.20967 0.14762 1.17427 0.81419 0.72491 0.60415 0.86513 0.92107 0.88468 0.04677 0.20675 0.14703 1.17429 0.81416 0.72531 0.61434 0.86548 0.91941 0.88266 0.04019 0.21655 0.14549 1.17427 0.81419 0.72485 0.60595 0.86518 0.92280 0.88469 0.05150 0.21703 0.13970 1.17431 0.81417 0.72616 0.52665 0.86139 0.88559 0.87539 0.02515 0.07891 0.05700 1.17427 0.81420 0.72511 0.60384 0.86451 0.92254 0.88621 0.04090 0.20447 0.13852 1.17428 0.81418 0.72684 0.60291 0.85618 0.92743 0.88475 0.04123 0.22833 0.13826 1.17422 0.81413 0.72195 0.68607 0.86759 0.93792 0.89098 0.07214 0.25422 0.15824 1.17423 0.81430 0.72699 0.68259 0.92290 0.88575 0.91104 0.23309 0.16342 0.21865 1.17424 0.81428 0.72711 0.68321 0.89348 0.92233 0.90349 0.17910 0.23830 0.19085 1.17438 0.81390 0.76040 0.34603 0.88463 0.92323 0.78532 -0.12817 -0.30888 0.08637 1.17421 0.81405 0.73666 0.56045 0.89364 0.92590 0.86241 0.18811 0.27585 0.27542 1.17421 0.81405 0.73676 0.55973 0.89350 0.92612 0.86246 0.19011 0.27514 0.27365 1.17439 0.81397 0.77870 0.24804 0.90501 0.83390 0.82427 -0.03349 -0.08557 0.14067 1.17439 0.81397 0.77876 0.24767 0.89755 0.83103 0.83461 -0.02649 -0.08346 0.13124 1.17420 0.81412 0.73899 0.55811 0.92471 0.89418 0.86363 0.19991 0.13550 0.24289 0.51958 0.27817 0.51954 0.28048 0.51952 0.27868 0.51949 0.27942 0.51953 0.27938 0.51940 0.28409 0.51933 0.27925 0.51948 0.28011 0.51926 0.28379 0.51946 0.27891 0.52150 0.26904 0.51948 0.28314 0.51931 0.28715 0.51950 0.28109 0.51831 0.29082 0.51987 0.28411 0.51913 0.28094 0.51913 0.28067 0.52247 0.27571 0.51917 0.28424 0.51922 0.28235 0.51861 0.27069 0.51842 0.26944 0.51783 0.27498 0.51778 0.27694 0.51482 0.27614 0.51592 0.27234 0.51783 0.25827 0.51481 0.27566 0.51566 0.26994 0.51620 0.26891 0.51911 0.25134 0.51916 0.25135 0.50997 0.21801 0.49336 0.15174 0.49338 0.15171 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 59 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.418685 -0.418707 -0.401921 -0.399446 -0.394904 -0.400680 -0.401588 -0.398020 -0.388951 -0.397874 -0.400154 -0.024716 -0.374562 -0.394384 -0.577468 -0.732963 -0.726374 0.662792 -0.706708 -0.705741 0.400116 0.400724 -0.546235 0.202248 0.199981 0.201802 0.201098 0.201092 0.196512 0.201422 0.200404 0.196945 0.201625 0.209453 0.197382 0.193536 0.199409 0.190871 0.196016 0.199925 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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 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 59 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 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|59 H 1S|2S 1.13231 0.85944 0.94889 0.90104 1.20170 0.97526 1.27569 0.43588 0.20960 0.50197 1.13231 0.85944 0.94890 0.90091 1.19964 0.97591 1.27710 0.44040 0.20903 0.49822 1.17431 0.81421 0.72340 0.61914 0.85946 0.91411 0.87735 0.05046 0.21134 0.14258 1.17431 0.81421 0.72340 0.61916 0.85957 0.91386 0.87744 0.05132 0.20998 0.14346 1.17431 0.81421 0.72339 0.61922 0.85936 0.91398 0.87748 0.05047 0.21085 0.14306 1.17431 0.81420 0.72309 0.62154 0.85933 0.91399 0.87720 0.04748 0.20895 0.14324 1.17431 0.81421 0.72338 0.61939 0.85933 0.91436 0.87737 0.05044 0.21177 0.14198 1.17430 0.81420 0.72320 0.62091 0.85977 0.91461 0.87903 0.05188 0.21021 0.14514 1.17431 0.81421 0.72350 0.61894 0.85908 0.91416 0.87763 0.04985 0.21023 0.14313 1.17433 0.81419 0.72419 0.62644 0.85929 0.91213 0.87532 0.04182 0.20584 0.14165 1.17431 0.81421 0.72329 0.62069 0.85837 0.91537 0.87751 0.05078 0.21456 0.14048 1.17436 0.81418 0.72482 0.54486 0.85399 0.88164 0.86288 0.02626 0.09673 0.04268 1.17431 0.81421 0.72336 0.61986 0.85907 0.91418 0.87873 0.04267 0.19809 0.13940 1.17432 0.81419 0.72557 0.61953 0.84803 0.92173 0.87679 0.04509 0.23583 0.13390 1.17426 0.81415 0.72063 0.69929 0.85826 0.93243 0.88354 0.07311 0.25714 0.15344 1.17427 0.81434 0.72553 0.69218 0.91471 0.88267 0.90166 0.23128 0.17229 0.20800 1.17428 0.81430 0.72544 0.69467 0.89090 0.91425 0.89165 0.18885 0.23614 0.18521 1.17444 0.81394 0.75927 0.38025 0.87143 0.90959 0.78595 -0.10917 -0.29669 0.07814 1.17427 0.81409 0.73634 0.57183 0.87973 0.91817 0.85405 0.18066 0.25729 0.26625 1.17427 0.81409 0.73580 0.57275 0.88029 0.91872 0.85416 0.18180 0.24982 0.25814 1.17449 0.81400 0.77637 0.30520 0.89050 0.81120 0.81941 -0.01975 -0.06757 0.13600 1.17449 0.81400 0.77649 0.30434 0.87163 0.81508 0.83425 -0.00454 -0.07236 0.12432 1.17425 0.81412 0.74141 0.57690 0.91478 0.88730 0.85759 0.19004 0.12177 0.23301 0.51390 0.29226 0.51391 0.29253 0.51387 0.29336 0.51394 0.29297 0.51394 0.29234 0.51392 0.29279 0.51376 0.29329 0.51389 0.29447 0.51389 0.29225 0.51390 0.29166 0.51539 0.28142 0.51350 0.29831 0.51391 0.29274 0.51393 0.29206 0.51287 0.29933 0.51415 0.29730 0.51380 0.28973 0.51380 0.29105 0.51651 0.29173 0.51380 0.29279 0.51371 0.29468 0.51411 0.27473 0.51375 0.27404 0.51293 0.28284 0.51365 0.28159 0.50989 0.28710 0.51128 0.27903 0.51314 0.26437 0.51018 0.28433 0.51142 0.27732 0.51170 0.27608 0.51349 0.26008 0.51338 0.26089 0.50638 0.21914 0.48535 0.16237 0.48533 0.16226 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 59 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.441776 -0.441855 -0.386365 -0.386704 -0.386332 -0.383341 -0.386528 -0.393271 -0.385034 -0.375199 -0.389570 -0.022400 -0.363877 -0.394985 -0.566247 -0.716916 -0.715678 0.632854 -0.652689 -0.639862 0.360167 0.362303 -0.511149 0.193838 0.193555 0.192766 0.193093 0.193722 0.193288 0.192947 0.191645 0.193855 0.194440 0.203186 0.188186 0.193358 0.194014 0.187803 0.188545 0.196469 0.195149 0.191760 0.193409 0.191603 0.211157 0.212208 0.204225 0.204758 0.203004 0.209687 0.222484 0.205499 0.211258 0.212213 0.226435 0.225727 0.274479 0.352281 0.352408 0.00000 1.27805153e+00 -4.53046664e-02 -6.33015413e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2485 -0.1152 -1.6090 3.6269 -195.5517 -129.0535 -150.1493 0.3826 11.4998 1.6111 -37.3002 29.1980 8.1022 0.3826 11.4998 1.6111 354.9215 -0.6183 -3.4898 -146.5961 -24.4860 -104.3470 -31.0380 -0.7363 -3.4617 -6.1366 -50455.9745 -716.2658 -735.6738 -98.6921 662.7268 -117.4171 22.3040 38.6318 -4.9520 -6900.4623 -7784.8327 -285.4246 99.9106 74.9048 -40.0837 0 -970.9660277 2.954E-9 3.12E-6 -27.7317973,21.7079999,6.0237974,0.2844341,8.5497985,1.1977978 C01 [X(C21H36O2)] 1.2780515 -0.0453047 -0.6330154 @ -0.000005887 0.000015349 0.000000375 -0.000002105 -0.000012199 0.000006164 0.000001380 -0.000000596 0.000001789 0.000001084 0.000000261 -0.000004834 -0.000003357 -0.000000727 -0.000000726 -0.000000455 -0.000000770 0.000003942 0.000003771 -0.000000675 0.000000774 0.000001031 0.000000404 0.000000621 -0.000000421 -0.000001062 0.000000255 -0.000005424 -0.000000551 -0.000000168 -0.000003073 0.000000704 0.000001677 0.000000947 -0.000002305 -0.000003259 0.000000782 -0.000003551 -0.000000768 0.000004323 0.000002322 0.000000331 -0.000007484 -0.000003646 0.000004528 -0.000003423 0.000000174 0.000004037 0.000000915 0.000002968 0.000000091 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0.000000725 -0.000001324 -0.000000095 -0.000000405 -0.000000613 0.000000994 0.000000071 0.000000860 -0.000000361 -0.000000121 -0.000001140 0.000001645 0.000001206 0.000000578 -0.000002588 -0.000003134 0.000000333 -0.000000257 -0.000002417 0.000002244 -0.000000889 -0.000002535 0.000000191 -0.000001533 -0.000003035 -0.000000595 -0.000001250 -0.000001506 0.000001212 0.000000878 -0.000001033 0.000000761 0.000001189 0.000001729 0.000000541 -0.000000673 0.000000235 0.000000826 0.000001830 0.000000891 0.000001517 -0.000001387 0.000001881 -0.000001036 0.000002694 -0.000000163 284.22349999999983 AuxInfo=1/0/N:16,17,5,7,3,9,4,11,6,13,8,14,10,15,19,20,23,12,18,22,21,2,1/E:(1,2)(15,16)(20,21)(22,23)/CRV:15.3,16.3,17.3,19.3,20.3,21.3/rA:59OOCCCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13;s14;s12;s12;s15;s18;s18;s1s20;s2s19;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000132615 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C21H36O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.22349999999983 0 1 AuxInfo=1/0/N:16,17,5,7,3,9,4,11,6,13,8,14,10,15,19,20,23,12,18,22,21,2,1/E:(1,2)(15,16)(20,21)(22,23)/CRV:15.3,16.3,17.3,19.3,20.3,21.3/rA:59OOCCCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13;s14;s12;s12;s15;s18;s18;s1s20;s2s19;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1154.inp" -scrdir="/scratch/" chk=000132615-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 000132615 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000068 0.000014 0.073080 0.022472 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.368503e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1648.7869199940 302 696 302 89 89 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 59 59 59 1.00e+00 60 F C21H36O2 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 0 284.22349999999983 AuxInfo=1/0/N:16,17,5,7,3,9,4,11,6,13,8,14,10,15,19,20,23,12,18,22,21,2,1/E:(1,2)(15,16)(20,21)(22,23)/CRV:15.3,16.3,17.3,19.3,20.3,21.3/rA:59OOCCCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13;s14;s12;s12;s15;s18;s18;s1s20;s2s19;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9929785 0.0308363 0.0305737 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= 22155 NPrTT= 109402 LenC2= 13526 LenP2D= 41167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.54D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 253 254 254 255 255 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -970.366521323233 -970.562206383145 -0.195685059912 -970.955418609504 -0.393212226360 -970.956919859381 -0.001501249877 -970.965070438385 -0.008150579004 -970.965468767244 -0.000398328858 -970.965481080720 -0.000012313476 -970.966018073402 -0.000536992682 -970.966018206557 -0.000000133155 -970.966019068823 -0.000000862266 -970.966020703721 -0.000001634898 -970.966020722815 -0.000000019094 -970.966020723435 -0.000000000620 -970.966020723567 -0.000000000132 -970.966020723555 0.000000000012 -970.966020724 15 9.656869693585e+02 -5.554427984756e+03 1.968988074680e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296416 IEndB= 296416 NGot= 939524096 MDV= 939335827 LenX= 939335827 LenY= 939244182 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 939523200 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= 500000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 3.33D+02 9.37D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 8.84D+01 3.20D+00. 177 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 2.39D-01 4.49D-02. 175 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 2.21D-04 2.16D-03. 75 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 3.18D-08 1.89D-05. 5 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 1.31D-12 9.80D-08. 1 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 9.44D-16 4.18D-09. InvSVY: IOpt=1 It= 1 EMax= 7.46D-14 Solved reduced A of dimension 787 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.356 -2.524 222.658 -20.908 -1.566 183.574 394.391 -6.103 433.801 -54.939 -8.733 313.319 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5207.100S 2017-07-13T08:50:51.000+02:00 -18.78951 -18.78950 -9.96700 -9.96697 -9.91863 -9.89984 -9.89967 -9.89958 -9.89471 -9.89461 -9.89298 -9.88994 -9.88744 -9.88598 -9.88474 -9.88404 -9.88342 -9.88306 -9.88279 -9.88199 -9.88126 -9.87511 -9.87472 -0.96785 -0.96618 -0.77671 -0.73362 -0.72954 -0.71960 -0.70545 -0.68789 -0.66730 -0.66682 -0.64223 -0.61418 -0.60554 -0.58376 -0.57427 -0.55347 -0.52888 -0.51975 -0.51410 -0.50805 -0.50590 -0.49843 -0.48882 -0.46014 -0.44661 -0.42890 -0.42048 -0.41077 -0.40671 -0.39529 -0.38594 -0.38388 -0.37993 -0.37457 -0.36987 -0.36252 -0.35861 -0.35325 -0.35001 -0.34582 -0.33788 -0.33313 -0.33018 -0.32778 -0.32601 -0.31968 -0.31354 -0.30872 -0.30339 -0.30242 -0.29362 -0.29163 -0.28855 -0.28282 -0.28099 -0.27636 -0.27506 -0.27250 -0.27180 -0.26942 -0.26693 -0.26611 -0.25713 -0.24488 -0.19941 -0.19062 -0.03049 -0.01881 0.02792 0.04095 0.07924 0.08315 0.08468 0.08632 0.09028 0.09140 0.09905 0.10394 0.11013 0.11349 0.11933 0.12227 0.12318 0.12738 0.13667 0.13968 0.14350 0.14870 0.15068 0.15278 0.15461 0.15837 0.16030 0.16374 0.16778 0.17068 0.17120 0.17394 0.17653 0.17852 0.18685 0.18894 0.19080 0.19325 0.19678 0.19908 0.19948 0.20191 0.20544 0.20828 0.21332 0.21698 0.22050 0.22692 0.22746 0.23368 0.23598 0.23913 0.24172 0.24413 0.25600 0.26300 0.26632 0.26948 0.27288 0.28325 0.28800 0.28953 0.29454 0.30182 0.30450 0.30533 0.30736 0.30991 0.31168 0.31739 0.32162 0.32366 0.33358 0.33927 0.34353 0.34746 0.35103 0.35965 0.36118 0.36287 0.36952 0.37130 0.37566 0.38104 0.38871 0.39402 0.39972 0.40325 0.40767 0.41140 0.41673 0.42311 0.43120 0.43295 0.43421 0.44453 0.45688 0.46263 0.46967 0.47711 0.48103 0.48945 0.49307 0.50392 0.50886 0.51270 0.51676 0.52508 0.53125 0.54626 0.55194 0.55874 0.56104 0.56901 0.57411 0.58197 0.58671 0.59724 0.63860 0.64781 0.65923 0.66943 0.67459 0.72164 0.72510 0.73644 0.73816 0.75722 0.78315 0.83409 0.83696 0.84728 0.86479 0.86799 0.88565 0.89291 0.90432 0.92297 0.93207 0.95072 0.95712 0.96310 0.96471 0.96668 0.97081 0.98934 0.99403 0.99785 1.00464 1.02141 1.02535 1.03003 1.04415 1.05010 1.05396 1.05857 1.06787 1.07779 1.08038 1.09599 1.10469 1.10951 1.12456 1.12902 1.13546 1.14195 1.16062 1.16518 1.17289 1.17583 1.17824 1.18942 1.19175 1.21085 1.22146 1.25063 1.25898 1.26509 1.28014 1.29662 1.31639 1.34416 1.36783 1.37776 1.42413 1.47120 1.52568 1.57935 1.68934 1.74927 22.31712 22.48385 22.51938 22.52615 22.54651 22.56263 22.58352 22.60700 22.63077 22.64145 22.65211 22.66809 22.67787 22.68157 22.68352 22.68688 22.69161 22.69448 22.69685 22.69954 22.78164 41.50793 41.53450 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 59 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.441766 -0.441858 -0.386359 -0.386698 -0.386326 -0.383323 -0.386524 -0.393302 -0.385027 -0.375088 -0.389565 -0.022513 -0.363873 -0.394986 -0.566243 -0.716910 -0.715682 0.632874 -0.652694 -0.639816 0.360127 0.362330 -0.511194 0.193836 0.193551 0.192764 0.193089 0.193718 0.193286 0.192940 0.191641 0.193851 0.194439 0.203186 0.188182 0.193356 0.194010 0.187784 0.188526 0.196468 0.195145 0.191775 0.193405 0.191602 0.211153 0.212207 0.204225 0.204755 0.203010 0.209697 0.222487 0.205513 0.211271 0.212218 0.226434 0.225715 0.274490 0.352284 0.352403 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 O O C C C C C C C C C C C C C C C C C C C C C -0.089482 -0.089455 0.001028 -0.000845 0.000678 0.001259 0.001767 -0.001934 0.002339 0.001222 0.002047 0.169262 0.021133 0.028374 -0.157263 -0.081717 -0.086679 0.632874 -0.426260 -0.414101 0.360127 0.362330 -0.236704 0.00000 -1.27938798e+00 -7.49001176e-02 6.27449523e-01 3.12355984e+02 -2.52448554e+00 2.22658112e+02 -2.09075094e+01 -1.56579544e+00 1.83573669e+02 -1.2014 -0.0021 0.0007 0.0012 4.5217 8.4698 10.9687 15.5039 18.3591 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.0574 14.8804 17.1485 26.6505 37.3115 39.7405 52.6053 67.9597 74.7186 81.6855 102.6889 108.9310 114.8898 134.9057 135.8734 139.3229 157.7296 158.8529 190.2174 201.7532 214.6670 226.8787 227.8370 237.3127 265.8040 277.2292 305.9772 320.3538 346.2072 349.3396 361.1421 379.4487 396.6444 436.0873 447.2878 489.3498 495.0877 502.4654 506.1241 523.0709 577.9705 599.2412 641.4440 690.7994 719.4675 720.7063 725.1767 734.5022 751.7927 778.0752 810.4387 824.3169 827.8305 828.5587 856.8246 868.6977 911.3400 914.8087 935.6837 951.6752 958.9132 959.7227 975.6753 978.9750 982.9919 990.9509 1007.9253 1011.9468 1026.1808 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