Gaussian 09 GINC-KIMIK2124 CBGUSER 000058825 EM64L-G09RevD.01 28-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 278.1974999999998 0 1 AuxInfo=1/0/N:22,18,21,19,20,16,17,7,8,15,10,11,9,5,14,6,12,13,4,2,3,1/E:(4,5)(6,7)(8,9)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,15.3,17.3,20.1/rA:45OO1ONCCCCCCCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s4s6;s4s7;s4s8;s1s2;s3s12;s13;s13;s14;s14;s15;s16;s17;s19s20;s18;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s3;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20470.inp" -scrdir="/scratch/" chk=000058825.chk nprocshared=8 mem=31GB #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 000058825 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 22 6 12 12 13 36 9 10 11 6 7 8 23 9 24 10 25 26 11 27 28 29 30 31 32 33 34 13 14 15 16 17 18 35 19 37 20 38 22 39 21 40 21 41 42 43 44 45 1.4227 1.3731 1.2253 1.4319 0.9729 1.4814 1.4789 1.4798 1.5393 1.5388 1.5352 1.095 1.5392 1.0984 1.537 1.0966 1.0962 1.5379 1.0963 1.0965 1.0976 1.0967 1.0972 1.0973 1.0971 1.0972 1.5333 1.5268 1.5173 1.3776 1.3776 1.3426 1.0901 1.3949 1.0851 1.3948 1.0854 1.4938 1.086 1.3948 1.0862 1.395 1.0861 1.086 1.0945 1.0943 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 13 9 9 10 6 6 6 7 7 8 1 1 1 5 5 9 5 5 5 10 10 25 5 5 5 11 11 27 4 4 4 6 6 29 4 4 4 7 7 31 4 4 4 8 8 33 1 1 2 3 3 3 12 12 14 13 13 16 13 13 18 14 14 19 14 14 20 15 15 22 16 16 21 17 17 21 19 19 20 18 18 18 43 43 44 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 12 36 10 11 11 7 8 23 8 23 23 5 9 24 9 24 24 10 25 26 25 26 26 11 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 8 33 34 33 34 34 2 13 13 12 14 15 14 15 15 16 17 17 18 35 35 19 37 37 20 38 38 22 39 39 21 40 40 21 41 41 20 42 42 43 44 45 44 45 45 115.941 108.5195 108.5721 109.0175 108.8195 108.6838 107.3677 111.309 107.4921 110.1256 111.7172 109.5993 110.3718 108.4366 109.3829 108.7139 110.3072 109.3694 109.9746 110.495 109.8434 110.0486 107.0843 109.2305 110.2279 110.1056 109.9776 109.9889 107.2926 111.6252 108.6157 108.0632 109.6172 112.7853 105.8999 111.8282 109.7713 109.7086 109.9068 109.9486 105.4829 111.9618 109.6906 109.678 109.869 109.9431 105.4956 124.6812 110.4276 124.8904 103.0988 109.8465 111.4568 112.3678 109.6234 110.2761 118.718 118.7399 122.5421 126.6418 115.6521 117.7061 118.7277 122.784 118.4785 118.727 122.4234 118.8446 123.6399 120.1648 116.1953 120.0004 120.0111 119.988 120.0033 120.0173 119.9791 119.9995 119.9975 120.0029 112.3716 109.8644 109.8697 108.1492 108.1519 108.3276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 6 6 36 36 36 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 7 7 7 8 8 8 23 23 23 6 6 6 8 8 8 23 23 23 6 6 6 7 7 7 23 23 23 1 1 1 5 5 5 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 1 1 1 2 2 2 3 3 12 12 15 15 3 3 12 12 14 14 13 13 17 17 13 13 16 16 13 13 35 35 14 14 37 37 14 14 38 38 15 15 15 39 39 39 16 16 40 40 17 17 41 41 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 12 12 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 21 21 21 21 21 21 21 21 5 9 24 2 13 12 14 15 6 29 30 6 29 30 7 31 32 7 31 32 8 33 34 8 33 34 1 9 24 1 9 24 1 9 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 4 33 34 4 33 34 4 33 34 3 14 15 3 14 15 16 17 16 17 16 17 18 35 18 35 18 35 19 37 19 37 20 38 20 38 22 39 22 39 21 40 21 40 21 41 21 41 43 44 45 43 44 45 20 42 20 42 19 42 19 42 -179.1989 60.2691 -60.6634 0.0055 -179.6753 -71.4074 48.5513 171.0802 -61.6009 177.4264 62.9747 56.8081 -64.1645 -178.6163 58.8603 -63.3985 -178.8718 -59.674 178.0672 62.5939 -60.3178 177.4376 62.0122 57.936 -64.3085 -179.734 -65.7195 55.4115 175.917 178.2902 -60.5788 59.9267 55.7324 176.8634 -62.6311 -58.0862 -178.7916 63.2023 57.8239 -62.8816 179.1124 179.7404 59.0349 -58.9711 57.2943 -63.6474 178.1733 -59.4807 179.5776 61.3983 179.5989 58.6572 -59.5221 124.2718 -115.3406 2.3809 3.6103 123.9979 -118.2805 -115.918 4.4695 122.1911 1.0767 123.2578 -121.0539 121.862 -115.9568 -0.2685 -120.4817 1.6995 117.3878 2.0315 124.1742 -120.1472 123.1256 -114.7318 0.9469 -118.9186 3.2241 118.9027 57.8846 -60.3241 176.6807 -121.7953 119.9959 -2.9993 -146.7719 33.2106 -32.625 147.3575 90.0027 -90.0148 -2.2854 177.6781 -115.7798 64.1837 119.9965 -60.0401 179.9942 -1.164 0.0124 178.8542 -179.9866 0.8371 -0.0048 -179.1811 179.8983 -0.0959 -0.0645 179.9413 -0.0166 179.7321 -178.9089 0.8398 0.0014 -179.8007 179.2077 -0.5944 -0.0049 120.4499 -120.467 179.9896 -59.5556 59.5275 0.0136 179.9044 -179.7351 0.1557 -0.0059 -179.8967 179.7963 -0.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 14013 LenP2D= 44046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.48D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00132 0.00412 0.00522 0.00634 0.00641 0.00705 0.00843 0.00977 0.01542 0.01632 0.01671 0.02148 0.02157 0.02158 0.02166 0.02191 0.02213 0.02253 0.02267 0.02329 0.02347 0.02553 0.02848 0.02875 0.03535 0.03667 0.04038 0.04408 0.04460 0.04581 0.04854 0.05069 0.05148 0.05359 0.05625 0.05739 0.06774 0.06888 0.07143 0.07336 0.07406 0.07579 0.07655 0.07750 0.07986 0.08054 0.08322 0.08530 0.08654 0.08725 0.09303 0.09351 0.09427 0.09806 0.11409 0.13118 0.14334 0.15361 0.15664 0.15998 0.15999 0.16001 0.16006 0.16008 0.16011 0.16017 0.16034 0.16139 0.17751 0.17999 0.18367 0.18557 0.21753 0.21927 0.22014 0.22024 0.22530 0.23719 0.25204 0.25473 0.26141 0.26462 0.26846 0.27712 0.27815 0.28259 0.28937 0.30486 0.30811 0.32653 0.32997 0.33050 0.33227 0.33896 0.33958 0.33987 0.33990 0.34007 0.34034 0.34070 0.34080 0.34101 0.34111 0.34219 0.34253 0.34308 0.34319 0.34488 0.34770 0.35261 0.35268 0.35285 0.35331 0.35339 0.35481 0.36006 0.38397 0.40346 0.42529 0.43477 0.46502 0.46972 0.48445 0.49089 0.50123 0.52804 0.56706 0.94775 RFO step: Lambda=-2.19599401D-08. 1 2 3 0.00217800 0.00000190 0.00000000 0.00000139 0.00000086 0.00000086 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 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 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 2.84476 2.63572 2.36198 2.75947 1.87704 2.81356 2.82892 2.82674 2.91218 2.93612 2.94143 2.08636 2.96248 2.08805 2.97260 2.09008 2.08655 2.97703 2.09204 2.08936 2.08545 2.08770 2.08731 2.08733 2.08705 2.08788 2.93732 2.94303 2.88954 2.67936 2.67425 2.55899 2.07325 2.66991 2.07089 2.67006 2.06720 2.85589 2.07444 2.67231 2.07107 2.67183 2.07143 2.07095 2.08666 2.09304 2.09300 2.04010 1.87439 1.91056 1.90722 1.90900 1.92727 1.86471 1.91354 1.90324 1.92774 1.92640 1.87462 1.93435 1.85942 1.89792 1.94842 1.94786 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1.87443 1.91058 1.90722 1.90901 1.92729 1.86465 1.91357 1.90318 1.92777 1.92641 1.87455 1.93446 1.85932 1.89800 1.94838 1.94788 1.88840 1.89957 1.92559 1.93926 1.93955 1.87142 1.88771 1.92397 1.90322 1.93905 1.94100 1.86892 1.94266 1.90088 1.89783 1.92747 1.91384 1.87982 1.94240 1.87762 1.88289 1.93833 1.94238 1.87729 1.94067 1.87951 1.88606 1.93879 1.93954 1.87659 2.15847 1.92786 2.19659 1.92665 1.93501 1.90084 1.89087 1.89673 1.91336 2.11787 2.07848 2.08577 2.16053 1.99972 2.12277 2.09632 2.09496 2.09184 2.09801 2.07068 2.11446 2.17114 2.05788 2.05414 2.10049 2.08757 2.09512 2.09997 2.08854 2.09467 2.08578 2.09852 2.09888 1.95184 1.93526 1.93617 1.88748 1.88816 1.86166 -2.82343 1.38867 -0.73359 0.02234 3.14053 -0.48818 1.60728 -2.56924 -1.03342 3.12063 1.07667 1.05688 -1.07226 -3.11621 1.08292 -1.04411 -3.06472 -1.00628 -3.13331 1.12927 -0.99715 -3.12494 1.13589 1.09411 -1.03367 -3.05604 -1.07137 1.02307 -3.10345 -3.13881 -1.04437 1.11229 1.05664 -3.13211 -0.97545 -0.97153 -3.08070 1.15365 1.07223 -1.03694 -3.08578 -3.09113 1.08287 -0.96596 1.09513 -1.02799 -3.07503 -0.98799 -3.11111 1.12504 -3.10863 1.05144 -0.99560 2.04158 -2.12795 -0.05910 -0.01526 2.09839 -2.11594 -2.17222 -0.05857 2.01029 -0.06999 2.02142 -2.17080 2.01433 -2.17745 -0.08648 -2.18655 -0.09515 1.99583 -0.07876 2.01419 -2.18050 2.03503 -2.15521 -0.06670 -2.16817 -0.07523 2.01327 0.32173 -1.80008 2.40528 -2.84389 1.31748 -0.76034 -2.95674 0.23477 -0.84008 2.35143 1.22721 -1.86446 -0.01180 -3.13417 -2.11142 1.04940 2.10811 -1.01426 -3.10049 0.05365 -0.00902 -3.13807 3.10077 -0.03169 0.00816 -3.12430 -3.11512 0.01877 0.00593 3.13982 0.00470 -3.13652 3.13377 -0.00746 -0.00297 -3.14073 3.12926 -0.00850 -0.01278 2.09542 -2.12248 3.13650 -1.03849 1.02680 0.00054 3.14063 -3.14142 -0.00134 -0.00141 -3.14150 3.13633 -0.00375 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000007 0.008507 0.002178 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.236177e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 22 6 12 12 13 36 9 10 11 6 7 8 23 9 24 10 25 26 11 27 28 29 30 31 32 33 34 13 14 15 16 17 18 35 19 37 20 38 22 39 21 40 21 41 42 43 44 45 1.5054 1.3948 1.2499 1.4602 0.9933 1.4889 1.497 1.4958 1.5411 1.5537 1.5565 1.1041 1.5677 1.105 1.573 1.106 1.1042 1.5754 1.1071 1.1056 1.1036 1.1048 1.1046 1.1046 1.1044 1.1049 1.5544 1.5574 1.5291 1.4179 1.4152 1.3542 1.0971 1.4129 1.0959 1.4129 1.0939 1.5113 1.0977 1.4141 1.096 1.4139 1.0962 1.0959 1.1042 1.1076 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 13 9 9 10 6 6 6 7 7 8 1 1 1 5 5 9 5 5 5 10 10 25 5 5 5 11 11 27 4 4 4 6 6 29 4 4 4 7 7 31 4 4 4 8 8 33 1 1 2 3 3 3 12 12 14 13 13 16 13 13 18 14 14 19 14 14 20 15 15 22 16 16 21 17 17 21 19 19 20 18 18 18 43 43 44 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 12 36 10 11 11 7 8 23 8 23 23 5 9 24 9 24 24 10 25 26 25 26 26 11 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 8 33 34 33 34 34 2 13 13 12 14 15 14 15 15 16 17 17 18 35 35 19 37 37 20 38 38 22 39 39 21 40 40 21 41 41 20 42 42 43 44 45 44 45 45 116.8893 107.3949 109.4672 109.2755 109.3777 110.4243 106.8399 109.6375 109.0475 110.4512 110.3746 107.4078 110.8303 106.5372 108.7428 111.6362 111.604 108.1968 108.8375 110.3249 111.1121 111.1304 107.2244 108.1573 110.2327 109.0472 111.1007 111.214 107.0793 111.3098 108.9097 108.735 110.4402 109.6519 107.706 111.292 107.5775 107.8798 111.0608 111.2922 107.5592 111.1929 107.6878 108.0641 111.0853 111.1287 107.5175 123.6708 110.4607 125.8531 110.3911 110.8664 108.904 108.3487 108.6792 109.6185 121.3515 119.081 119.5061 123.7885 114.5715 121.6306 120.1101 120.0349 119.8511 120.2064 118.6425 121.1491 124.3981 117.9105 117.69 120.3499 119.6061 120.044 120.3196 119.664 120.016 119.506 120.2375 120.2564 111.8318 110.8813 110.9337 108.1452 108.184 106.6669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 6 6 36 36 36 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 7 7 7 8 8 8 23 23 23 6 6 6 8 8 8 23 23 23 6 6 6 7 7 7 23 23 23 1 1 1 5 5 5 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 1 1 1 2 2 2 3 3 12 12 15 15 3 3 12 12 14 14 13 13 17 17 13 13 16 16 13 13 35 35 14 14 37 37 14 14 38 38 15 15 15 39 39 39 16 16 40 40 17 17 41 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 6 6 6 12 12 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 21 21 21 21 21 21 21 5 9 24 2 13 12 14 15 6 29 30 6 29 30 7 31 32 7 31 32 8 33 34 8 33 34 1 9 24 1 9 24 1 9 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 4 33 34 4 33 34 4 33 34 3 14 15 3 14 15 16 17 16 17 16 17 18 35 18 35 18 35 19 37 19 37 20 38 20 38 22 39 22 39 21 40 21 40 21 41 21 41 43 44 45 43 44 45 20 42 20 42 19 42 19 -161.6525 79.6894 -41.9053 1.2917 179.9392 -27.9946 92.079 -147.2339 -59.2165 178.7867 61.6796 60.5474 -61.4494 -178.5565 62.0326 -59.8401 -175.6079 -57.6685 -179.5413 64.691 -57.1387 -179.0528 65.0776 62.6804 -59.2338 -175.1034 -61.3795 58.6155 -177.8204 -179.8403 -59.8453 63.7188 60.5414 -179.4637 -55.8995 -55.6815 -176.5294 66.0826 61.4222 -59.4256 -176.8136 -177.1214 62.0308 -55.3572 62.7406 -58.9052 -176.1884 -56.6148 -178.2606 64.4562 -178.1177 60.2365 -57.0467 116.9847 -121.9098 -3.3723 -0.8626 120.243 -121.2195 -124.4459 -3.3403 115.1972 -3.9898 115.8381 -124.357 115.4337 -124.7384 -4.9335 -125.2569 -5.429 114.3759 -4.4991 115.4184 -124.9219 116.6099 -123.4727 -3.813 -124.2158 -4.2984 115.3613 18.4597 -103.1172 137.8352 -162.9291 75.494 -43.5536 -169.3656 13.4997 -48.0815 134.7838 70.3716 -106.7631 -0.6845 -179.5842 -120.9857 60.1147 120.7664 -58.1333 -177.6435 3.0663 -0.5208 -179.811 177.6583 -1.8236 0.4698 -179.0121 -178.4856 1.0792 0.3391 179.9039 0.2717 -179.7079 179.5632 -0.4164 -0.169 -179.9489 179.2997 -0.4802 -0.7064 120.0841 -121.5829 179.7279 -59.4816 58.8515 0.032 179.9471 -179.9885 -0.0734 -0.0836 -179.9987 179.6954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.1974999999998 AuxInfo=1/0/N:22,18,21,19,20,16,17,7,8,15,10,11,9,5,14,6,12,13,4,2,3,1/E:(4,5)(6,7)(8,9)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,15.3,17.3,20.1/rA:45OO1ONCCCCCCCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s4s6;s4s7;s4s8;s1s2;s3s12;s13;s13;s14;s14;s15;s16;s17;s19s20;s18;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s3;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302505 0.000000 2.674815 3.313518 0.000000 3.521660 4.290073 5.335192 0.000000 2.421346 4.223747 4.816494 2.598582 0.000000 1.422712 2.706361 3.991214 2.498816 1.539336 0.000000 2.934624 4.872301 4.620119 2.498016 1.538750 2.500977 0.000000 3.740869 5.068806 6.218520 2.501403 1.535239 2.477376 2.478878 0.000000 2.432630 2.814702 4.349445 1.481385 2.512209 1.539157 2.880493 2.908115 0.000000 3.532379 4.895742 4.966574 1.478940 2.509767 2.907447 1.537008 2.878401 2.403612 0.000000 4.186250 5.054095 6.420031 1.479792 2.505449 2.866680 2.892974 1.537868 2.411004 2.406040 0.000000 1.373109 1.225315 2.323066 4.256651 3.695756 2.370373 4.197264 4.845966 2.896343 4.498504 5.064891 0.000000 2.388739 2.449842 1.431944 5.535240 4.792821 3.712404 5.048534 6.123316 4.286949 5.487185 6.437079 1.533294 0.000000 2.928605 3.513929 2.421960 6.419525 5.060664 4.257326 5.468666 6.458096 5.236218 6.262074 7.095199 2.542375 1.526752 0.000000 3.705511 2.777018 2.437621 6.515385 6.121533 4.861965 6.413533 7.335784 5.172518 6.644423 7.484611 2.493113 1.517250 2.497705 0.000000 3.147288 3.613605 3.626455 6.599484 4.966839 4.187910 5.730474 6.211569 5.377007 6.630796 7.015122 2.875713 2.500034 1.377646 3.294541 0.000000 3.943791 4.791461 2.776322 7.338289 5.886734 5.319052 6.051496 7.368573 6.291220 6.940498 8.062805 3.747185 2.500267 1.377588 3.294896 2.416074 0.000000 4.713209 3.744715 2.854169 7.164906 7.091531 5.853833 7.165191 8.304936 5.915733 7.219213 8.291910 3.553589 2.556550 3.586491 1.342567 4.557334 4.032913 0.000000 4.295354 4.977759 4.749782 7.689779 5.744708 5.237141 6.541922 6.953562 6.564516 7.629353 7.954180 4.236682 3.781903 2.385601 4.513742 1.394934 2.789836 5.698581 0.000000 4.908818 5.888688 4.137187 8.332288 6.556168 6.178933 6.824692 8.003829 7.331963 7.899823 8.891714 4.870303 3.781957 2.385467 4.513958 2.789749 1.394845 5.288547 2.415997 0.000000 5.054181 5.965469 4.954069 8.489280 6.492841 6.143835 7.047279 7.815935 7.450790 8.211284 8.842636 5.066955 4.281261 2.754509 5.013487 2.415993 2.416074 6.006169 1.394809 1.394951 0.000000 6.060149 4.715676 4.347059 8.346955 8.431973 7.105557 8.573567 9.563497 7.062134 8.532222 9.467947 4.800007 3.939006 4.828527 2.501146 5.629657 5.246137 1.493754 6.689002 6.369602 7.013062 0.000000 2.669648 4.654381 4.991484 3.693419 1.094963 2.189413 2.173974 2.190879 3.478429 3.467413 3.476326 3.975588 4.870703 4.798180 6.274201 4.554828 5.523003 7.335093 5.101634 5.981763 5.791599 8.698424 0.000000 2.054014 2.677279 4.648836 3.206287 2.158924 1.098383 3.452370 2.687767 2.179196 3.879430 3.214828 2.640093 4.044609 4.428460 5.041112 4.031168 5.622034 6.157145 5.014249 6.363767 6.104512 7.292184 2.527774 0.000000 3.926013 5.939879 5.527685 3.239002 2.173238 3.461863 1.096552 2.733135 3.879926 2.170034 3.303691 5.235832 6.010897 6.279105 7.421792 6.493777 6.734779 8.172823 7.148561 7.367984 7.560360 9.603621 2.504658 4.297579 0.000000 2.630271 4.722180 3.781131 3.231788 2.179565 2.768769 1.096177 3.447955 3.276166 2.172368 3.885506 3.840288 4.389783 4.763862 5.800552 5.227077 5.181805 6.486949 6.030982 5.991601 6.376508 7.942439 2.511931 3.782290 1.763600 0.000000 4.039734 5.082440 6.670604 3.251338 2.173212 2.740414 3.446854 1.096345 3.334824 3.882705 2.172347 5.003848 6.342499 6.574938 7.471855 6.107951 7.587395 8.538948 6.780125 8.138096 7.773599 9.722617 2.526728 2.487980 3.736750 4.309599 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3.945036 2.226512 2.694987 3.392110 1.104858 5.631795 7.072078 7.970065 7.828224 8.178073 8.920256 8.516842 9.275813 9.935954 10.102289 9.541059 4.232762 3.544098 4.351621 4.919624 2.373185 2.944316 2.460949 3.682357 4.208716 3.661705 1.781860 0.000000 4.117853 2.782396 3.421170 6.862721 6.520908 5.193580 6.921192 7.677111 5.499160 7.049369 7.852353 2.804540 2.221913 2.809458 1.097114 2.975656 3.967330 2.143756 4.202705 4.953232 5.055876 2.800844 6.672323 5.182002 7.967887 6.402302 7.695922 8.621031 5.687818 4.857395 6.528266 8.121910 8.823302 8.023355 0.000000 1.996364 3.670460 0.993285 4.946375 3.840555 3.408673 3.637920 5.368259 4.201943 4.329892 5.852749 2.422133 1.996540 2.908816 3.220445 4.146756 3.184145 3.654400 5.243503 4.522753 5.403163 5.153563 3.830838 4.069576 4.469762 2.737785 5.843059 5.954767 5.090213 3.820278 3.932460 5.286710 6.553517 6.553640 4.121529 0.000000 3.942689 2.450571 4.199305 7.036460 5.911977 4.741294 6.806209 6.944290 5.628236 7.358780 7.565229 2.759538 2.803351 2.183267 3.170415 1.095867 3.441985 4.504615 2.176788 3.920229 3.443313 5.423669 5.720472 4.260301 7.721231 6.443283 6.658837 7.811086 5.691911 5.490451 7.218596 8.457307 8.618488 7.667820 2.666765 4.500015 0.000000 4.237857 5.008417 2.353493 7.617075 6.094238 5.672021 6.136396 7.617479 6.713729 7.050093 8.375443 3.987942 2.726369 2.164118 3.654744 3.430960 1.093914 4.101723 3.917387 2.189072 3.449764 5.422440 5.683093 5.953576 6.784066 5.202073 7.878729 8.119723 7.438527 6.357735 6.685384 7.979496 9.127994 9.010517 4.370399 2.762606 4.335672 0.000000 4.379480 4.634375 2.345170 6.747709 6.613414 5.711592 6.296829 7.983384 5.842105 6.331377 8.016594 3.843965 2.735035 3.864455 2.104865 4.964765 4.241312 1.097749 6.111577 5.540907 6.360788 2.242950 6.853028 6.262426 7.229847 5.476917 8.414675 8.740342 6.488008 4.942006 5.488176 7.229359 8.731395 8.521124 3.097747 3.203382 5.164304 3.820789 0.000000 5.956794 4.866812 5.917098 9.188702 7.599664 6.726804 8.581710 8.601274 7.861615 9.414896 9.508546 5.023586 4.767196 3.443129 5.222299 2.174225 3.919608 6.422937 1.095965 3.438060 2.180088 7.252882 7.097056 6.130388 9.333741 8.165827 8.187637 9.303881 7.934726 7.853466 9.373671 10.482714 10.537124 9.630999 4.760851 6.204497 2.499774 5.013300 7.008966 0.000000 6.167408 6.554281 4.800571 9.652888 7.748869 7.422612 8.068134 9.159815 8.685424 9.186617 10.174822 5.804125 4.737533 3.442081 5.548621 3.920523 2.175080 6.166995 3.438083 1.096153 2.179716 7.273216 7.070098 7.417398 8.579493 7.234006 9.213005 9.568589 9.282037 8.498067 8.982369 10.111493 10.966982 10.741505 5.905857 5.097787 5.016374 2.521345 6.105794 4.346703 0.000000 6.846003 6.503575 6.153426 10.318539 8.392355 7.854872 9.120993 9.589315 9.158189 10.196518 10.664918 6.197411 5.490985 3.934579 6.148177 3.445793 3.445537 7.093426 2.182110 2.182085 1.095900 8.035270 7.687446 7.492271 9.709154 8.499798 9.349814 10.097427 9.488251 9.106066 10.118290 11.201319 11.585534 11.010514 6.058092 6.442537 4.348151 4.358687 7.391244 2.514717 2.514411 0.000000 6.089940 4.993899 4.854426 8.271088 8.463828 7.155812 8.551215 9.604219 7.065511 8.370877 9.490843 4.968636 4.216498 4.968038 2.688547 5.308184 5.773171 2.178166 6.350701 6.743085 7.003780 1.104214 8.769947 7.331413 9.608375 7.963696 9.758471 10.556180 7.254756 6.163415 7.597960 9.338093 10.361536 9.657130 2.494365 5.712084 5.084384 5.885262 3.146888 6.877326 7.510388 7.923695 0.000000 6.608595 6.072727 4.740357 8.912969 8.973956 7.863007 8.808839 10.263252 7.863253 8.714208 10.206147 5.696880 4.583109 5.287699 3.257798 5.967614 5.687543 2.168858 6.903417 6.662716 7.219841 1.107590 9.215078 8.211708 9.786377 8.050079 10.561664 11.113787 8.266583 6.906046 7.838224 9.615421 10.985485 10.542151 3.567353 5.683417 6.050209 5.519173 2.613804 7.606500 7.211861 8.110452 1.791034 0.000000 6.117501 5.568688 4.757688 7.801132 8.329278 7.156991 8.107663 9.468918 6.831950 7.725874 9.169342 5.308642 4.602400 5.714212 3.266339 6.383650 6.391762 2.169501 7.550243 7.556751 8.079450 1.107568 8.770901 7.581040 9.127153 7.495783 9.811159 10.366283 7.169642 5.792847 6.803078 8.573796 9.904821 9.437215 3.578750 5.541670 6.229375 6.212255 2.610959 8.216724 8.225538 9.066144 1.791456 1.776832 0.000000 0.4417115 0.1607030 0.1378300 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= 258 258 258 258 258 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 13832 LenP2D= 43226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.85D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 257 257 257 257 257 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -978.352423994538 -978.371469526061 -0.019045531523 -978.656752687798 -0.285283161737 -978.592855256075 0.063897431723 -978.783327378884 -0.190472122808 -978.795243761854 -0.011916382970 -978.796033693189 -0.000789931335 -978.796311408166 -0.000277714977 -978.796323449444 -0.000012041279 -978.796002240621 0.000321208823 -978.796002548320 -0.000000307698 -978.796003160574 -0.000000612254 -978.796003502684 -0.000000342111 -978.796003573042 -0.000000070358 -978.796003577116 -0.000000004074 -978.796003577495 -0.000000000379 -978.796003577505 -0.000000000010 -978.796003577526 -0.000000000021 -978.796003578 18 9.753417353692e+02 -6.026009677340e+03 2.199981906284e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284896. IVT= 234632 IEndB= 234632 NGot= 4160749568 MDV= 3529981621 LenX= 3529981621 LenY= 3529910424 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.72516886e-02 -1.43623314e+00 1.51861675e-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 8 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 -0.023822593 -0.011373828 0.019542861 0.011679824 0.019797913 -0.029373599 -0.010488802 0.025874957 0.024901408 0.003493884 0.006154484 0.000486248 -0.000026383 0.006155044 0.007828538 0.023049542 -0.008349797 -0.011958101 -0.006611593 -0.009910961 0.006514180 -0.002121307 -0.011478144 -0.006876227 0.015892133 0.012246694 -0.006790864 0.005236453 0.006982198 0.009683883 0.010986767 0.006438877 -0.003086845 -0.021769884 -0.012704764 0.005355863 -0.002807280 0.000906115 -0.007276826 0.021020605 0.034295924 -0.002974139 0.003244527 -0.004549707 -0.000338450 -0.002550760 -0.015451162 -0.018873728 -0.014512895 -0.008659427 0.018230880 0.000703765 -0.000000307 0.004719499 0.000909897 -0.006720434 -0.011313968 -0.006902017 -0.004821962 0.008358091 -0.005864072 -0.012547869 -0.001128297 -0.000894048 -0.000515047 -0.001248185 -0.003660029 -0.003799041 -0.002715801 -0.002113419 -0.000390996 -0.007022524 0.001622210 -0.006608979 0.001480010 -0.005724289 -0.002278071 0.002060232 -0.000866570 -0.004088507 -0.006415080 0.000674192 -0.006260304 0.002524228 0.001334098 0.002592134 -0.002870201 -0.004050649 -0.000308116 0.004004759 -0.002762260 0.006643831 -0.000786211 0.007076076 0.001564811 -0.001054777 0.003864604 0.002729834 0.005316713 -0.001524727 0.006079956 -0.003873887 0.001675691 -0.004443727 -0.005373002 0.008925626 -0.012057665 0.005354927 0.005323033 0.005181938 -0.003398692 0.001975573 0.006666688 0.002987172 0.004055290 -0.001057637 0.007915969 0.000667785 -0.003966775 -0.005388435 -0.003873799 -0.002443573 0.004947937 -0.002895772 -0.006137638 -0.000571151 -0.000916862 -0.001400219 -0.006002508 -0.007634337 0.003440555 0.003685739 0.000982771 0.008572705 0.000812362 0.034295924 0.009208188 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -978.821664206225 -978.821752680300 -0.000088474074 -978.821956796213 -0.000204115914 -978.821956295773 0.000000500441 -978.821957870053 -0.000001574281 -978.821957941075 -0.000000071022 -978.821958106582 -0.000000165507 -978.821958116310 -0.000000009728 -978.821958116821 -0.000000000512 -978.821958116910 -0.000000000088 -978.821958116925 -0.000000000015 -978.821958117 11 9.739010664808e+02 -5.935164946367e+03 2.155475405540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284896. IVT= 234632 IEndB= 234632 NGot= 4160749568 MDV= 3529981621 LenX= 3529981621 LenY= 3529910424 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.819657 -18.771625 -18.762942 -13.995203 -10.037227 -9.984840 -9.967159 -9.925930 -9.923561 -9.921123 -9.919205 -9.916604 -9.904991 -9.903843 -9.903467 -9.903170 -9.901119 -9.899834 -9.899108 -9.895586 -9.895011 -9.885431 -1.020568 -0.946419 -0.935948 -0.858833 -0.775557 -0.737392 -0.725463 -0.696407 -0.687716 -0.683786 -0.670394 -0.647592 -0.609854 -0.580102 -0.569428 -0.562510 -0.545452 -0.533011 -0.515976 -0.495879 -0.477693 -0.468777 -0.465943 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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 1.13237 0.85931 0.94285 0.91318 0.99615 1.23642 1.18996 0.21105 0.45772 0.39488 1.13253 0.85913 0.97501 0.86311 1.29111 1.03733 1.04988 0.43088 0.37864 0.21432 1.13231 0.85944 0.93943 0.93510 1.14080 1.28869 1.01939 0.36328 0.48772 0.32113 1.15953 0.83065 0.84582 0.74622 0.93744 1.13978 0.89952 0.08256 0.31968 0.03531 1.17432 0.81409 0.72181 0.58213 0.86370 0.90033 0.85452 0.05910 0.19717 0.01654 1.17452 0.81394 0.74649 0.58446 0.70101 0.91900 0.90134 -0.01929 0.09066 0.08200 1.17429 0.81422 0.72125 0.63534 0.91872 0.86429 0.87370 0.21277 0.09650 0.14299 1.17431 0.81421 0.72164 0.63975 0.86265 0.87726 0.91169 0.11928 0.14364 0.19909 1.17433 0.81413 0.73269 0.62237 0.83643 0.88074 0.92025 0.12403 0.15527 0.23348 1.17435 0.81418 0.73160 0.62024 0.93908 0.89126 0.79192 0.24848 0.16320 0.07641 1.17435 0.81419 0.73165 0.61736 0.87141 0.81427 0.93669 0.13869 0.11233 0.23287 1.17466 0.81381 0.80382 0.28547 0.85141 0.71928 0.85660 0.05666 0.15262 0.06981 1.17443 0.81370 0.73140 0.68277 0.87823 0.92011 0.72855 0.05072 0.11637 -0.01239 1.17443 0.81386 0.75428 0.41206 0.81354 0.83233 0.92728 0.08213 -0.02695 -0.18232 1.17443 0.81401 0.75470 0.46170 0.81081 0.85699 0.92735 0.20625 0.04049 0.14261 1.17437 0.81403 0.75046 0.56022 0.82475 0.86490 0.92950 0.17445 0.13532 0.15562 1.17439 0.81405 0.75196 0.55437 0.80950 0.85697 0.94625 0.15772 0.11016 0.21928 1.17446 0.81415 0.75598 0.50071 0.77580 0.86299 0.93597 0.17204 0.04341 0.12556 1.17442 0.81413 0.75476 0.52715 0.81290 0.85637 0.93418 0.15073 0.09645 0.11532 1.17442 0.81414 0.75475 0.52878 0.81681 0.85924 0.92724 0.17892 0.11597 0.05128 1.17442 0.81417 0.75543 0.53478 0.82192 0.86941 0.91063 0.20685 0.18079 -0.02475 1.17422 0.81436 0.72591 0.71477 0.90681 0.89176 0.92334 0.19667 0.17359 0.22290 0.51665 0.24524 0.51471 0.22873 0.51487 0.27060 0.51516 0.26349 0.51466 0.26735 0.51430 0.26814 0.51520 0.23250 0.51245 0.24018 0.51722 0.24322 0.51750 0.25490 0.51744 0.25044 0.51713 0.25383 0.51348 0.22919 0.47444 0.15545 0.51263 0.22029 0.51112 0.21221 0.51090 0.22616 0.51616 0.25880 0.51621 0.25919 0.51606 0.25661 0.51068 0.26514 0.50677 0.26851 0.50700 0.27056 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 O 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 -0.333871 -0.231941 -0.487288 0.003505 -0.183707 0.005880 -0.454081 -0.463528 -0.493705 -0.450727 -0.443807 0.215851 -0.083881 0.399336 -0.189338 -0.383612 -0.394645 -0.161076 -0.236394 -0.221535 -0.243632 -0.744320 0.238118 0.256560 0.214528 0.221344 0.217987 0.217552 0.252299 0.247371 0.239557 0.227592 0.232124 0.229044 0.257327 0.370108 0.267074 0.276676 0.262948 0.225043 0.224598 0.227331 0.224182 0.224713 0.222440 0.00000 8.05871152e-01 -7.67506838e-01 3.24369982e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0483 -1.9508 0.8245 2.9464 -122.7378 -127.6749 -128.7368 -5.7520 2.9652 1.5624 3.6454 -1.2917 -2.3537 -5.7520 2.9652 1.5624 32.0707 19.4804 14.3868 -49.2963 -45.7613 6.3579 1.8092 -5.7148 6.4827 1.7951 -7656.0107 -2436.3756 -975.0057 -343.2470 -96.1786 -268.4770 -68.2447 -122.2767 -80.4980 -1605.2762 -1348.4858 -551.8400 -16.8773 -34.5348 -45.3580 0 -978.8219581 5.55E-9 1.641E-5 2.7102557,-0.9603559,-1.7498998,-4.2765013,2.2045272,1.1615857 C01 [X(C18H23N1O3)] 0.8058712 -0.7675068 0.32437 @ -0.000010308 -0.000011317 0.000041177 0.000000523 0.000005592 0.000059281 0.000001277 -0.000005179 0.000013265 -0.000018849 -0.000004516 0.000004519 -0.000006044 0.000001714 0.000006127 0.000035281 0.000001355 -0.000017386 0.000001866 -0.000010502 -0.000007911 -0.000012158 -0.000007809 -0.000005834 0.000014473 0.000019087 0.000000211 0.000001644 0.000010805 -0.000005564 0.000016037 0.000002439 0.000001371 0.000013693 -0.000001735 -0.000108099 -0.000080626 0.000001944 0.000000547 0.000021348 0.000018003 0.000043058 0.000023101 -0.000016511 0.000000473 -0.000020890 -0.000015743 -0.000021988 0.000005713 -0.000006668 -0.000023202 -0.000006402 0.000021072 0.000004861 0.000019403 0.000027190 -0.000011516 -0.000003234 -0.000003619 -0.000015765 0.000000822 0.000000071 0.000013456 0.000004982 -0.000012956 0.000004085 0.000001214 -0.000000804 -0.000003907 -0.000001514 -0.000003106 0.000003555 -0.000001824 -0.000001710 0.000000942 0.000001006 -0.000001766 -0.000002647 0.000003827 0.000006042 0.000001630 -0.000000707 0.000004035 0.000000033 -0.000003285 -0.000000037 0.000005916 0.000001558 -0.000004250 0.000005432 0.000001814 -0.000007769 0.000007546 -0.000002610 -0.000008361 -0.000000284 -0.000005416 -0.000002474 -0.000001096 -0.000005284 0.000001573 0.000004013 -0.000004068 0.000008550 0.000002986 0.000009432 -0.000004909 0.000003044 0.000004095 0.000002478 0.000001080 -0.000001454 -0.000000691 -0.000003350 0.000001690 -0.000006290 -0.000001275 -0.000001883 0.000003131 -0.000001540 0.000001617 -0.000002538 -0.000008970 -0.000000100 0.000004223 -0.000008980 0.000002253 0.000003645 0.000007964 0.000000671 -0.000000234 0.000003304 -0.000002684 -0.000001455 0.000009437 278.1974999999998 AuxInfo=1/0/N:22,18,21,19,20,16,17,7,8,15,10,11,9,5,14,6,12,13,4,2,3,1/E:(4,5)(6,7)(8,9)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,15.3,17.3,20.1/rA:45OO1ONCCCCCCCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s4s6;s4s7;s4s8;s1s2;s3s12;s13;s13;s14;s14;s15;s16;s17;s19s20;s18;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s3;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000058825 EM64L-G09RevD.01 28-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 0 1 AuxInfo=1/0/N:22,18,21,19,20,16,17,7,8,15,10,11,9,5,14,6,12,13,4,2,3,1/E:(4,5)(6,7)(8,9)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,15.3,17.3,20.1/rA:45OO1ONCCCCCCCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s4s6;s4s7;s4s8;s1s2;s3s12;s13;s13;s14;s14;s15;s16;s17;s19s20;s18;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s3;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22374.inp" -scrdir="/scratch/" chk=000058825-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 000058825 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000350 0.000074 0.073842 0.025787 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.007395e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1826.9664896692 266 620 266 81 81 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 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7.000609 6.177768 7.844872 8.140403 7.345065 8.713294 9.043411 4.354616 3.890559 2.452825 4.472318 1.412853 2.823656 5.629672 0.000000 5.369913 5.531261 4.193780 8.908216 7.090003 6.608908 7.530552 8.473941 7.848048 8.573772 9.440412 4.868770 3.869914 2.451740 4.688564 2.824386 1.412936 5.467341 2.443001 0.000000 5.815602 5.498974 5.092043 9.320243 7.492621 6.886059 8.180224 8.739217 8.146476 9.195088 9.741931 5.135549 4.395170 2.838680 5.092140 2.452539 2.452020 6.066377 1.414126 1.413873 0.000000 5.814114 5.150305 4.273096 7.971038 8.162819 6.974207 8.066205 9.380882 6.883314 7.888959 9.259853 4.868076 3.961243 4.869712 2.535742 5.494995 5.512119 1.511273 6.582475 6.596361 7.075949 0.000000 2.693825 4.484096 4.733525 3.709007 1.104056 2.176553 2.198128 2.199630 3.494077 3.507066 3.510389 3.894622 4.842646 5.200044 6.215294 5.676532 5.653894 7.057145 6.492913 6.474178 6.860515 8.477923 0.000000 2.105710 2.494981 4.626625 3.304472 2.202602 1.104951 3.516719 2.770641 2.225777 3.950234 3.395063 2.591146 4.066933 4.612118 5.067235 4.682290 5.631164 6.097614 5.734582 6.531796 6.581708 7.305108 2.513710 0.000000 3.940724 6.100824 5.436987 3.251381 2.178779 3.492150 1.106021 2.746711 3.936728 2.225097 3.265542 5.333878 6.076317 6.832814 7.276939 7.641480 7.123091 7.723432 8.595934 8.140293 8.826955 9.087321 2.534677 4.352609 0.000000 2.625472 4.927690 3.685297 3.314849 2.196588 2.840958 1.104153 3.501154 3.425111 2.223925 3.940990 3.955812 4.450768 5.322464 5.622060 6.291577 5.609929 6.003795 7.333101 6.759200 7.543922 7.396899 2.514129 3.838141 1.779235 0.000000 4.104677 5.011572 6.631843 3.259748 2.200062 2.713711 3.502980 1.107062 3.272060 3.954567 2.227810 5.018351 6.400255 6.887458 7.498978 6.995313 7.676583 8.416804 7.856387 8.468543 8.554688 9.653527 2.546127 2.532234 3.771256 4.360444 0.000000 4.624926 6.153726 6.874841 3.309918 2.183697 3.454212 2.793445 1.105645 3.924117 3.416728 2.228188 5.838414 7.016353 7.581608 8.215970 7.963928 8.135119 8.960527 8.821225 8.976780 9.299018 10.274862 2.506935 3.761871 2.548080 3.782900 1.779610 0.000000 3.283162 3.314798 5.533178 2.121220 3.273081 2.209939 3.960234 3.273701 1.103569 3.395502 2.674257 3.642731 5.097249 6.135772 5.591799 6.312571 7.271836 6.306223 7.556860 8.373987 8.504802 7.229035 4.169901 2.360680 4.864006 4.494109 3.330554 4.351161 0.000000 2.502547 3.121219 4.192369 2.119873 3.272965 2.200684 3.360482 3.917970 1.104764 2.678331 3.392027 2.937903 4.063051 5.384525 4.480618 5.918513 6.398568 4.936529 7.269005 7.664737 8.049378 5.921179 4.170379 2.924361 4.416673 3.532833 4.347279 4.883750 1.783243 0.000000 3.439732 5.128824 4.568487 2.111816 3.255022 3.275616 2.223344 3.951665 2.647236 1.104559 3.389108 4.463188 5.162749 6.464593 5.820181 7.351317 7.068821 5.942659 8.615493 8.376746 9.077390 7.040530 4.159027 4.350411 2.991356 2.370014 4.863356 4.477966 3.647059 2.408037 0.000000 4.579498 6.351763 6.071987 2.115752 3.316732 3.946065 2.226291 3.407181 3.384956 1.104566 2.695970 5.784019 6.650974 7.797201 7.466000 8.598832 8.342217 7.688429 9.776650 9.552835 10.215407 8.813037 4.231836 4.918632 2.374170 2.936326 4.461997 3.577181 4.215025 3.653852 1.782212 0.000000 5.179099 6.475376 7.366823 2.112152 3.255514 3.921917 3.248223 2.225631 3.381617 2.645992 1.104421 6.289024 7.539740 8.491915 8.419047 8.947056 9.230425 8.947740 10.038821 10.292532 10.668885 10.062359 4.164034 4.458205 3.286023 4.323937 2.987553 2.374040 3.676175 4.211518 3.649150 2.423367 0.000000 4.814381 5.487972 7.246746 2.117358 3.322648 3.369422 3.945036 2.226511 2.694987 3.392110 1.104858 5.631795 7.072078 7.970065 7.828223 8.178073 8.920256 8.516842 9.275812 9.935953 10.102288 9.541059 4.232761 3.544097 4.351620 4.919624 2.373184 2.944316 2.460949 3.682357 4.208716 3.661704 1.781860 0.000000 4.117853 2.782396 3.421171 6.862722 6.520908 5.193580 6.921192 7.677111 5.499160 7.049369 7.852353 2.804540 2.221913 2.809458 1.097115 2.975657 3.967330 2.143756 4.202706 4.953232 5.055877 2.800843 6.672323 5.182002 7.967887 6.402302 7.695922 8.621031 5.687818 4.857394 6.528266 8.121910 8.823302 8.023354 0.000000 1.996364 3.670460 0.993285 4.946375 3.840555 3.408673 3.637920 5.368259 4.201943 4.329892 5.852749 2.422133 1.996541 2.908817 3.220445 4.146756 3.184145 3.654400 5.243503 4.522753 5.403162 5.153564 3.830837 4.069576 4.469762 2.737785 5.843059 5.954767 5.090213 3.820278 3.932460 5.286710 6.553517 6.553639 4.121529 0.000000 3.942689 2.450571 4.199306 7.036461 5.911977 4.741294 6.806209 6.944290 5.628235 7.358780 7.565229 2.759537 2.803351 2.183267 3.170415 1.095868 3.441985 4.504615 2.176789 3.920230 3.443314 5.423669 5.720472 4.260301 7.721231 6.443283 6.658837 7.811086 5.691911 5.490450 7.218596 8.457306 8.618489 7.667820 2.666765 4.500015 0.000000 4.237857 5.008417 2.353493 7.617076 6.094239 5.672021 6.136396 7.617480 6.713729 7.050094 8.375444 3.987942 2.726370 2.164119 3.654743 3.430959 1.093914 4.101722 3.917387 2.189073 3.449764 5.422440 5.683093 5.953576 6.784066 5.202074 7.878730 8.119723 7.438526 6.357735 6.685383 7.979496 9.127995 9.010517 4.370399 2.762606 4.335673 0.000000 4.379480 4.634375 2.345171 6.747710 6.613414 5.711592 6.296829 7.983385 5.842106 6.331378 8.016595 3.843965 2.735035 3.864455 2.104864 4.964764 4.241312 1.097749 6.111577 5.540907 6.360787 2.242951 6.853028 6.262427 7.229847 5.476917 8.414675 8.740343 6.488008 4.942007 5.488176 7.229359 8.731396 8.521124 3.097747 3.203382 5.164304 3.820789 0.000000 5.956794 4.866812 5.917098 9.188702 7.599664 6.726804 8.581710 8.601273 7.861615 9.414896 9.508546 5.023585 4.767196 3.443129 5.222299 2.174225 3.919608 6.422937 1.095964 3.438059 2.180087 7.252881 7.097055 6.130388 9.333740 8.165826 8.187638 9.303882 7.934725 7.853465 9.373670 10.482713 10.537125 9.630999 4.760851 6.204497 2.499775 5.013300 7.008965 0.000000 6.167408 6.554281 4.800571 9.652888 7.748869 7.422612 8.068134 9.159815 8.685424 9.186617 10.174822 5.804125 4.737533 3.442081 5.548621 3.920522 2.175080 6.166995 3.438083 1.096153 2.179715 7.273216 7.070098 7.417398 8.579493 7.234006 9.213006 9.568590 9.282037 8.498066 8.982369 10.111493 10.966983 10.741504 5.905857 5.097787 5.016374 2.521345 6.105794 4.346702 0.000000 6.846003 6.503575 6.153426 10.318540 8.392356 7.854872 9.120993 9.589315 9.158189 10.196518 10.664918 6.197411 5.490985 3.934580 6.148178 3.445792 3.445538 7.093425 2.182109 2.182085 1.095900 8.035270 7.687446 7.492271 9.709154 8.499799 9.349815 10.097427 9.488251 9.106066 10.118290 11.201319 11.585535 11.010514 6.058092 6.442537 4.348152 4.358687 7.391244 2.514717 2.514411 0.000000 6.089939 4.993899 4.854426 8.271088 8.463828 7.155811 8.551214 9.604219 7.065510 8.370877 9.490843 4.968636 4.216497 4.968037 2.688547 5.308184 5.773171 2.178166 6.350702 6.743085 7.003780 1.104214 8.769946 7.331412 9.608374 7.963696 9.758470 10.556180 7.254756 6.163414 7.597959 9.338093 10.361536 9.657130 2.494365 5.712083 5.084383 5.885262 3.146888 6.877326 7.510388 7.923695 0.000000 6.608595 6.072727 4.740358 8.912969 8.973957 7.863007 8.808839 10.263252 7.863253 8.714208 10.206147 5.696880 4.583109 5.287699 3.257798 5.967614 5.687543 2.168858 6.903418 6.662717 7.219841 1.107589 9.215078 8.211708 9.786377 8.050079 10.561664 11.113788 8.266583 6.906046 7.838224 9.615421 10.985486 10.542151 3.567353 5.683418 6.050209 5.519173 2.613804 7.606499 7.211862 8.110452 1.791033 0.000000 6.117501 5.568688 4.757688 7.801133 8.329279 7.156991 8.107663 9.468918 6.831950 7.725874 9.169343 5.308642 4.602400 5.714212 3.266339 6.383650 6.391762 2.169502 7.550244 7.556751 8.079450 1.107569 8.770900 7.581041 9.127153 7.495784 9.811159 10.366283 7.169642 5.792847 6.803078 8.573797 9.904821 9.437215 3.578749 5.541671 6.229375 6.212255 2.610959 8.216724 8.225538 9.066144 1.791456 1.776832 0.000000 C18H23NO3 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 0 278.1974999999998 AuxInfo=1/0/N:22,18,21,19,20,16,17,7,8,15,10,11,9,5,14,6,12,13,4,2,3,1/E:(4,5)(6,7)(8,9)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,15.3,17.3,20.1/rA:45OO1ONCCCCCCCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s4s6;s4s7;s4s8;s1s2;s3s12;s13;s13;s14;s14;s15;s16;s17;s19s20;s18;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s3;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4417115 0.1607030 0.1378300 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= 15931 NPrTT= 80731 LenC2= 13832 LenP2D= 43226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.85D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 257 257 257 257 257 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -978.400225329471 -978.360957676472 0.039267653000 -978.653472126990 -0.292514450518 -978.632626280848 0.020845846142 -978.797052503772 -0.164426222923 -978.819744654884 -0.022692151113 -978.821160286877 -0.001415631993 -978.821736079677 -0.000575792800 -978.821756004104 -0.000019924427 -978.821860490429 -0.000104486325 -978.821859398987 0.000001091442 -978.821861476444 -0.000002077457 -978.821861585391 -0.000000108947 -978.821861720435 -0.000000135044 -978.821861726751 -0.000000006316 -978.821861727036 -0.000000000285 -978.821861727065 -0.000000000028 -978.821861727082 -0.000000000017 -978.821861727 18 9.739015725278e+02 -5.935165378965e+03 2.155475455041e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640285340. IVT= 235076 IEndB= 235076 NGot= 4160749568 MDV= 3529981177 LenX= 3529981177 LenY= 3529909980 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= 35511 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 4160748848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640063480. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 2.92D+02 7.01D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.30D+02 3.48D+00. 135 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 3.08D-01 4.50D-02. 135 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.32D-04 7.62D-04. 84 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.39D-08 1.43D-05. 4 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 9.69D-13 6.47D-08. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 7.58D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 631 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.896 13.328 206.384 -0.740 6.834 183.903 319.080 37.088 338.760 -0.398 24.233 385.752 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3449S 2017-05-28T06:48:07.000+02:00 -18.81966 -18.77161 -18.76292 -13.99520 -10.03722 -9.98483 -9.96716 -9.92592 -9.92355 -9.92112 -9.91920 -9.91662 -9.90498 -9.90385 -9.90348 -9.90318 -9.90114 -9.89983 -9.89912 -9.89558 -9.89500 -9.88543 -1.02056 -0.94641 -0.93594 -0.85882 -0.77556 -0.73739 -0.72546 -0.69641 -0.68772 -0.68378 -0.67040 -0.64759 -0.60985 -0.58010 -0.56943 -0.56251 -0.54546 -0.53301 -0.51598 -0.49587 -0.47769 -0.46878 -0.46594 -0.45411 -0.44920 -0.42776 -0.42048 -0.41288 -0.40420 -0.40018 -0.39034 -0.37999 -0.36969 -0.36793 -0.36651 -0.36075 -0.35748 -0.35507 -0.34731 -0.34320 -0.33946 -0.33014 -0.32808 -0.32255 -0.31472 -0.31382 -0.30266 -0.29945 -0.29870 -0.29077 -0.28107 -0.27535 -0.27160 -0.24453 -0.23067 -0.22252 -0.21546 -0.20746 -0.17033 -0.05926 -0.03763 -0.03413 -0.00321 0.02576 0.04587 0.07383 0.08600 0.09494 0.10115 0.10235 0.10289 0.10598 0.10818 0.11549 0.11871 0.12296 0.12341 0.13506 0.13992 0.14123 0.14408 0.14596 0.14945 0.15858 0.16082 0.16698 0.17166 0.17318 0.17643 0.17801 0.18085 0.19088 0.19368 0.19929 0.20748 0.21113 0.21630 0.22160 0.23005 0.23688 0.24561 0.25312 0.25791 0.26168 0.26887 0.27045 0.27489 0.27912 0.27961 0.28402 0.28984 0.29221 0.30095 0.30425 0.31196 0.32148 0.32267 0.32735 0.33387 0.33739 0.34273 0.34721 0.35762 0.36017 0.36488 0.36857 0.37083 0.37607 0.38254 0.39173 0.39203 0.40083 0.40851 0.41092 0.41354 0.41627 0.42274 0.42918 0.44141 0.44866 0.45900 0.46464 0.46752 0.46809 0.47887 0.48210 0.48776 0.49043 0.51480 0.52393 0.54102 0.54380 0.55665 0.56745 0.59291 0.59852 0.60150 0.62160 0.62428 0.62964 0.63746 0.64908 0.65775 0.68451 0.70801 0.73021 0.73552 0.74685 0.78013 0.79643 0.80569 0.83278 0.83617 0.84677 0.85679 0.87607 0.88514 0.88682 0.90531 0.91361 0.92301 0.93108 0.94693 0.97868 0.97957 0.98968 0.99447 1.00181 1.01400 1.02637 1.03511 1.04594 1.06627 1.07374 1.07719 1.08170 1.09724 1.10885 1.11218 1.13495 1.15582 1.17094 1.17429 1.19330 1.19762 1.20951 1.22115 1.23528 1.26044 1.28675 1.29666 1.32484 1.36197 1.37888 1.43031 1.45036 1.47515 1.51219 1.70845 1.72524 1.78277 1.85207 22.30284 22.42474 22.44547 22.46780 22.56062 22.56437 22.57399 22.59709 22.60830 22.62293 22.64478 22.65064 22.65916 22.67195 22.68247 22.69215 22.74346 22.78721 31.56558 41.51900 41.55553 41.58659 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 O 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 -0.333831 -0.231955 -0.487373 0.003455 -0.183623 0.006004 -0.454190 -0.463583 -0.493768 -0.450515 -0.443806 0.215832 -0.083470 0.399267 -0.189741 -0.383958 -0.394504 -0.160659 -0.236415 -0.221519 -0.243556 -0.744360 0.238100 0.256555 0.214538 0.221350 0.217983 0.217536 0.252321 0.247371 0.239490 0.227545 0.232106 0.229034 0.257292 0.370109 0.267180 0.276682 0.262756 0.225069 0.224595 0.227298 0.224194 0.224716 0.222451 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N C C C C C C C C C C C C C C C C C C -0.333831 -0.231955 -0.117264 0.003455 0.054477 0.262559 -0.018302 -0.028064 0.005924 0.016520 0.017334 0.215832 -0.083470 0.399267 0.067550 -0.116778 -0.117822 0.102096 -0.011346 0.003076 -0.016258 -0.073000 0.00000 7.42967642e-01 -8.01315756e-01 3.85892099e-01 2.23895650e+02 1.33279149e+01 2.06384348e+02 -7.40415307e-01 6.83414463e+00 1.83903147e+02 -22.8785 -9.4699 -5.7835 -0.0008 -0.0008 -0.0007 7.6738 16.4637 31.5189 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.8577 15.9331 31.0940 36.4042 46.9969 65.6426 88.9245 108.9121 133.0693 150.4099 187.4124 194.1007 212.8915 223.8273 254.0838 274.4900 298.7256 306.8496 324.1448 335.3213 370.5026 388.4682 397.5498 408.1799 416.1912 442.2017 503.7995 535.3530 542.2970 580.4644 598.0048 602.1557 615.3737 669.0319 698.6958 711.3779 742.0503 753.8893 776.1011 783.0047 789.5267 805.6468 818.7634 833.1909 864.6059 870.8627 888.4998 909.9005 923.4091 936.4571 942.8046 957.1413 976.4286 984.4484 986.9307 987.6298 991.5813 998.0729 1000.9129 1020.2694 1028.5996 1048.7299 1051.5309 1070.8579 1074.5077 1091.0289 1096.9076 1119.6051 1129.9317 1150.6971 1162.6671 1168.2185 1171.8905 1190.4261 1200.1491 1214.7759 1229.4476 1260.0493 1269.9667 1290.2324 1294.5411 1301.5220 1306.1857 1308.0768 1312.1572 1313.1849 1315.0010 1328.7697 1331.3791 1347.1548 1362.5269 1380.3078 1394.0871 1433.0066 1443.7508 1456.3307 1461.9070 1466.0744 1467.9435 1470.6353 1475.0704 1481.2367 1590.9835 1606.0465 1630.9310 1688.3105 2966.6896 2986.3250 2995.4327 3004.9509 3007.9506 3011.4749 3030.9452 3041.2071 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