Gaussian 09 GINC-KIMIK2066 CBGUSER 000040538 EM64L-G09RevD.01 7-May-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 218.1885999999999 0 1 AuxInfo=1/0/N:14,15,18,16,17,12,13,6,7,8,9,10,2,11,3,4,5,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,14.3/rA:43NCCCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3s6;s3s7;s1s4;s5;s11;s11;s1;s1;s12;s13;s16s17;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24742.inp" -scrdir="/scratch/" chk=000040538.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000040538 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 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 10 14 15 4 6 7 19 5 8 9 20 5 10 21 11 22 8 23 24 9 25 26 27 28 29 30 31 32 12 13 16 33 17 34 35 36 37 38 39 40 18 41 18 42 43 1.4303 1.4741 1.474 1.5516 1.5404 1.5411 1.0949 1.5564 1.5433 1.54 1.0963 1.5594 1.5318 1.0892 1.5214 1.101 1.5351 1.0971 1.0952 1.5341 1.0966 1.0969 1.0966 1.0968 1.0972 1.0949 1.0989 1.0968 1.3922 1.3922 1.3949 1.0866 1.395 1.0843 1.0939 1.096 1.0971 1.0956 1.0959 1.0957 1.3948 1.0862 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 14 4 4 4 6 6 7 5 5 5 8 8 9 2 2 2 5 5 10 3 3 3 4 4 11 2 2 2 8 8 23 2 2 2 9 9 25 3 3 3 6 6 27 3 3 3 7 7 29 1 1 1 4 4 31 5 5 12 11 11 16 11 11 17 1 1 1 35 35 36 1 1 1 38 38 39 12 12 18 13 13 18 16 16 17 1 1 1 2 2 2 2 2 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 14 15 15 6 7 19 7 19 19 8 9 20 9 20 20 5 10 21 10 21 21 4 11 22 11 22 22 8 23 24 23 24 24 9 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 4 31 32 31 32 32 12 13 13 16 33 33 17 34 34 35 36 37 36 37 37 38 39 40 39 40 40 18 41 41 18 42 42 17 43 43 111.6269 111.6318 109.1717 110.9919 107.6715 111.9033 107.8979 109.7129 108.5286 107.3349 111.5074 111.0843 107.2838 109.5155 109.99 109.2625 112.4118 106.8433 111.2267 109.3542 107.5986 109.6229 112.563 106.3167 115.6255 106.9138 105.1218 110.4614 109.8295 111.0534 109.3064 110.0921 105.9911 110.2357 110.4073 110.1309 109.899 109.6985 106.3973 110.1147 110.4148 110.2018 109.8133 109.8188 106.4115 110.4379 109.8862 110.9849 109.3935 110.1438 105.8881 110.9017 111.1485 110.0315 109.0947 109.5254 106.0111 119.8102 119.8165 120.3733 119.8157 120.9498 119.2342 119.8099 122.9597 117.1735 112.171 112.2582 110.247 109.4991 104.6401 107.6595 110.5922 111.935 110.3539 108.6739 106.6253 108.4872 119.9982 120.005 119.9968 119.9979 120.0422 119.9568 120.0051 119.9968 119.9979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 15 15 15 10 10 10 15 15 15 10 10 10 14 14 14 6 6 6 7 7 7 19 19 19 4 4 4 7 7 7 19 19 19 4 4 4 6 6 6 19 19 19 8 8 8 9 9 9 20 20 20 5 5 5 9 9 9 20 20 20 5 5 5 8 8 8 20 20 20 2 2 2 10 10 10 21 21 21 2 2 2 5 5 5 21 21 21 3 3 4 4 22 22 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 5 5 13 13 5 5 12 12 11 11 33 33 11 11 34 34 12 12 41 41 13 13 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 31 32 4 31 32 35 36 37 35 36 37 38 39 40 38 39 40 5 10 21 5 10 21 5 10 21 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 4 11 22 4 11 22 4 11 22 6 27 28 6 27 28 6 27 28 7 29 30 7 29 30 7 29 30 3 11 22 3 11 22 3 11 22 1 31 32 1 31 32 1 31 32 12 13 12 13 12 13 3 27 28 3 27 28 3 27 28 3 29 30 3 29 30 3 29 30 16 33 16 33 17 34 17 34 18 41 18 41 18 42 18 42 17 43 17 43 16 43 16 43 -60.0054 61.5414 178.6595 177.4971 -60.9561 56.162 73.0838 -50.7126 -170.7349 -163.0201 73.1835 -46.8388 -175.8333 62.8322 -58.0986 60.2735 -61.061 178.0082 52.305 -71.6809 170.5077 -65.5811 170.4331 52.6216 175.2386 51.2528 -66.5587 -59.6125 179.7454 62.8343 58.136 -62.5061 -179.4172 176.1991 55.557 -61.3542 59.9583 -61.6556 -178.8605 -59.9087 178.4774 61.2725 -178.7298 59.6563 -57.5486 -65.6017 164.2063 49.6251 51.6264 -78.5656 166.8532 174.7014 44.5094 -70.0718 58.9123 -62.519 -179.7889 -61.0448 177.524 60.254 179.6064 58.1751 -59.0948 -57.9392 -178.7115 64.5101 59.3199 -61.4524 -178.2308 178.3638 57.5915 -59.1869 9.3494 137.8712 -105.496 134.0299 -97.4483 19.1845 -107.2708 21.251 137.8838 -57.2726 179.9831 64.3597 179.8387 57.0944 -58.529 60.0908 -62.6535 -178.2769 -89.9744 90.0005 142.9666 -37.0585 25.3299 -154.6952 2.1716 123.9608 -119.3555 123.1256 -115.0851 1.5985 -120.8366 0.9526 117.6363 0.8704 121.9362 -122.0706 122.7856 -116.1486 -0.1553 -120.5683 0.4975 116.4907 179.9897 0.188 0.015 -179.7868 -179.9882 -2.8104 -0.0134 177.1643 -0.0113 -179.918 179.7938 -0.1129 0.0082 179.3676 -177.3301 2.0293 0.0062 -179.8299 179.9129 0.0768 -0.0046 179.8314 -179.3646 0.4715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 12561 NPrTT= 62581 LenC2= 11703 LenP2D= 38255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.47D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00184 0.00394 0.00544 0.00554 0.00610 0.00716 0.00752 0.01645 0.01880 0.02040 0.02156 0.02157 0.02159 0.02162 0.02169 0.02176 0.02195 0.02324 0.02404 0.02615 0.03091 0.03122 0.03753 0.04227 0.04305 0.04339 0.04482 0.04534 0.04681 0.04748 0.04850 0.04941 0.05008 0.05168 0.05351 0.05590 0.05654 0.06940 0.06950 0.07020 0.07394 0.07403 0.07470 0.07761 0.07790 0.07796 0.07866 0.07935 0.08301 0.08663 0.08906 0.09773 0.11086 0.11246 0.12703 0.12993 0.15617 0.15872 0.15995 0.16000 0.16000 0.16001 0.16006 0.16016 0.16071 0.16200 0.16442 0.16841 0.17466 0.17733 0.18260 0.19063 0.21999 0.22007 0.23307 0.23955 0.24366 0.24967 0.25449 0.26264 0.26500 0.26804 0.27589 0.28541 0.28571 0.29272 0.30888 0.31310 0.33627 0.33686 0.33815 0.33978 0.34005 0.34028 0.34034 0.34041 0.34062 0.34074 0.34099 0.34120 0.34159 0.34182 0.34195 0.34275 0.34334 0.34412 0.34696 0.34979 0.35201 0.35262 0.35265 0.35295 0.35504 0.35639 0.36531 0.42242 0.42733 0.44621 0.46318 0.46516 0.46979 0.50974 RFO step: Lambda=-1.25917812D-08. 1 2 3 0.00149371 0.00000147 0.00000000 0.00000094 0.00000007 0.00000007 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 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 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 2.80379 2.79109 2.79120 2.94110 2.93375 2.93379 2.09019 2.97181 2.93343 2.92949 2.09278 2.96661 2.92219 2.09380 2.88959 2.10116 2.96053 2.09109 2.09146 2.96238 2.09301 2.09223 2.09259 2.09235 2.09140 2.08894 2.12103 2.09368 2.68506 2.68531 2.66883 2.07455 2.67043 2.07161 2.08460 2.11736 2.08781 2.08871 2.11764 2.08764 2.67222 2.07158 2.67096 2.07177 2.07082 1.97429 1.95833 1.94563 1.93558 1.88781 1.89243 1.89441 1.92147 1.93211 1.88315 1.93908 1.90218 1.89822 1.92123 1.91970 1.90862 1.98471 1.86355 1.92825 1.89554 1.88005 1.89232 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0.00065 0.00066 0.00070 0.00063 0.00064 0.00068 0.00057 0.00059 0.00062 0.00058 0.00060 0.00063 0.00058 0.00060 0.00063 -0.00079 -0.00070 -0.00074 -0.00075 -0.00066 -0.00071 -0.00083 -0.00074 -0.00079 -0.00043 -0.00037 -0.00039 -0.00051 -0.00044 -0.00046 -0.00056 -0.00049 -0.00052 0.00007 0.00014 -0.00003 0.00004 -0.00001 0.00006 -0.00108 -0.00113 -0.00115 -0.00112 -0.00117 -0.00119 -0.00117 -0.00122 -0.00123 -0.00097 -0.00100 -0.00101 -0.00103 -0.00107 -0.00107 -0.00105 -0.00108 -0.00109 0.00006 0.00006 0.00000 -0.00001 -0.00007 -0.00007 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 2.80382 2.79106 2.79118 2.94107 2.93376 2.93376 2.09020 2.97181 2.93342 2.92948 2.09278 2.96667 2.92223 2.09381 2.88958 2.10116 2.96055 2.09109 2.09145 2.96240 2.09302 2.09223 2.09260 2.09235 2.09141 2.08893 2.12099 2.09365 2.68506 2.68531 2.66883 2.07455 2.67043 2.07161 2.08461 2.11736 2.08782 2.08872 2.11763 2.08764 2.67222 2.07158 2.67096 2.07177 2.07082 1.97419 1.95851 1.94572 1.93568 1.88778 1.89240 1.89440 1.92149 1.93205 1.88311 1.93914 1.90214 1.89825 1.92120 1.91971 1.90869 1.98471 1.86350 1.92823 1.89565 1.87994 1.89236 1.96499 1.84200 2.01310 1.88178 1.85984 1.91261 1.90613 1.92394 1.93114 1.93576 1.85345 1.91017 1.91641 1.91078 1.93217 1.93182 1.86197 1.90811 1.91806 1.90431 1.93532 1.93355 1.86396 1.91010 1.90262 1.91896 1.93156 1.94323 1.85648 1.98577 1.94457 1.87534 1.89579 1.89831 1.85931 2.08047 2.14891 2.05284 2.12112 2.07657 2.08549 2.11463 2.09429 2.07425 1.92825 1.97111 1.91132 1.88289 1.87975 1.88784 1.91427 1.98156 1.91525 1.88105 1.88465 1.88434 2.09569 2.09231 2.09518 2.10168 2.08865 2.09286 2.08040 2.10143 2.10135 -1.25634 0.89393 2.92439 2.80705 -1.32587 0.70460 1.03142 -1.07918 3.09910 -3.02526 1.14733 -0.95758 -3.06588 1.11200 -0.99825 0.98236 -1.12294 3.05000 0.87232 -1.29213 2.92022 -1.20319 2.91554 0.84471 2.98401 0.81955 -1.25128 -1.10797 3.05721 1.02721 0.96355 -1.15446 3.09872 3.08078 0.96278 -1.06723 0.96855 -1.15569 3.08880 -1.13294 3.02599 0.98730 3.03951 0.91526 -1.12344 -1.20533 2.82912 0.80708 0.87401 -1.37473 2.88641 2.99203 0.74329 -1.27875 0.97234 -1.15554 3.08937 -1.13281 3.02250 0.98422 3.04605 0.91817 -1.12010 -1.10672 3.06169 1.03288 0.96352 -1.15125 3.10312 3.06877 0.95399 -1.07482 0.24886 2.47028 -1.73745 2.44612 -1.61564 0.45981 -1.77871 0.44272 2.51817 -1.09083 3.01569 0.99865 3.03851 0.86185 -1.15518 0.97055 -1.20611 3.06004 -1.63573 1.45756 2.46313 -0.72677 0.37557 -2.81433 0.14115 2.25860 -1.95808 2.24401 -1.92172 0.14479 -1.98697 0.13049 2.19700 0.14431 2.24148 -1.98075 2.25905 -1.92697 0.13399 -1.96319 0.13398 2.19493 3.09399 -0.05173 -0.00195 3.13552 -3.09177 0.05679 0.00223 -3.13238 -0.00006 3.13634 -3.13750 -0.00110 -0.00052 3.14159 3.13417 -0.00690 0.00182 3.13948 -3.13457 0.00309 -0.00154 -3.13920 3.13953 0.00187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.007234 0.001494 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.638685e-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 1 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 10 14 15 4 6 7 19 5 8 9 20 5 10 21 11 22 8 23 24 9 25 26 27 28 29 30 31 32 12 13 16 33 17 34 35 36 37 38 39 40 18 41 18 42 43 1.4837 1.477 1.477 1.5564 1.5525 1.5525 1.1061 1.5726 1.5523 1.5502 1.1075 1.5699 1.5464 1.108 1.5291 1.1119 1.5666 1.1066 1.1068 1.5676 1.1076 1.1072 1.1074 1.1072 1.1067 1.1054 1.1224 1.1079 1.4209 1.421 1.4123 1.0978 1.4131 1.0962 1.1031 1.1205 1.1048 1.1053 1.1206 1.1047 1.4141 1.0962 1.4134 1.0963 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 14 4 4 4 6 6 7 5 5 5 8 8 9 2 2 2 5 5 10 3 3 3 4 4 11 2 2 2 8 8 23 2 2 2 9 9 25 3 3 3 6 6 27 3 3 3 7 7 29 1 1 1 4 4 31 5 5 12 11 11 16 11 11 17 1 1 1 35 35 36 1 1 1 38 38 39 12 12 18 13 13 18 16 16 17 1 1 1 2 2 2 2 2 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 14 15 15 6 7 19 7 19 19 8 9 20 9 20 20 5 10 21 10 21 21 4 11 22 11 22 22 8 23 24 23 24 24 9 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 4 31 32 31 32 32 12 13 13 16 33 33 17 34 34 35 36 37 36 37 37 38 39 40 39 40 40 18 41 41 18 42 42 17 43 43 113.1184 112.2039 111.4762 110.9005 108.1634 108.4283 108.5419 110.0919 110.7016 107.8966 111.101 108.9871 108.7599 110.0782 109.9909 109.3557 113.7154 106.7735 110.4809 108.6063 107.7188 108.4217 112.5846 105.5418 115.3404 107.8187 106.5638 109.5815 109.2156 110.2319 110.6485 110.9103 106.1961 109.4423 109.8063 109.4777 110.7056 110.6843 106.6841 109.3237 109.9005 109.1075 110.8856 110.7839 106.7977 109.4374 109.0149 109.949 110.6713 111.3383 106.3687 113.784 111.4157 107.4451 108.6183 108.7618 106.532 119.2022 123.124 117.6185 121.5318 118.9784 119.4893 121.1598 119.9933 118.8457 110.4837 112.9371 109.5066 107.8817 107.7012 108.1656 109.6819 113.5327 109.7344 107.7771 107.9849 107.9627 120.0739 119.88 120.0454 120.4177 119.6704 119.912 119.1981 120.4035 120.3981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 15 15 15 10 10 10 15 15 15 10 10 10 14 14 14 6 6 6 7 7 7 19 19 19 4 4 4 7 7 7 19 19 19 4 4 4 6 6 6 19 19 19 8 8 8 9 9 9 20 20 20 5 5 5 9 9 9 20 20 20 5 5 5 8 8 8 20 20 20 2 2 2 10 10 10 21 21 21 2 2 2 5 5 5 21 21 21 3 3 4 4 22 22 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 5 5 13 13 5 5 12 12 11 11 33 33 11 11 34 34 12 12 41 41 13 13 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 31 32 4 31 32 35 36 37 35 36 37 38 39 40 38 39 40 5 10 21 5 10 21 5 10 21 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 4 11 22 4 11 22 4 11 22 6 27 28 6 27 28 6 27 28 7 29 30 7 29 30 7 29 30 3 11 22 3 11 22 3 11 22 1 31 32 1 31 32 1 31 32 12 13 12 13 12 13 3 27 28 3 27 28 3 27 28 3 29 30 3 29 30 3 29 30 16 33 16 33 17 34 17 34 18 41 18 41 18 42 18 42 17 43 17 43 16 43 16 -71.8923 51.3119 167.6484 160.9348 -75.8609 40.4755 59.1494 -61.7813 177.6177 -173.2957 65.7735 -54.8274 -175.674 63.699 -57.2039 56.2789 -64.348 174.749 49.9545 -74.0582 167.2827 -68.9617 167.0255 48.3665 170.9413 46.9285 -71.7305 -63.5199 175.1246 58.8123 55.1679 -66.1875 177.5001 176.4804 55.125 -61.1873 55.4573 -66.2547 176.9346 -64.9439 173.3442 56.5334 174.1191 52.4071 -64.4036 -69.0836 162.0784 46.2195 50.0506 -78.7873 165.3537 171.4031 42.5651 -73.2938 55.67 -66.2489 176.9641 -64.9422 173.1389 56.3519 174.4898 52.5708 -64.2161 -63.4433 175.3879 59.144 55.1723 -65.9964 177.7597 175.7941 54.6254 -61.6185 14.3037 141.5768 -99.5062 140.1956 -92.5312 26.3858 -101.8647 25.4085 144.3255 -62.4754 172.8071 57.241 174.123 49.4055 -66.1606 55.6406 -69.0769 175.3569 -93.725 83.5035 141.1287 -41.6428 21.5189 -161.2526 8.1489 129.4731 -112.1239 128.6369 -110.039 8.364 -113.7779 7.5463 125.9493 8.3244 128.4849 -113.4309 129.4934 -110.3461 7.7382 -112.422 7.7385 125.8227 177.2688 -2.9674 -0.1117 179.6521 -177.1416 3.2584 0.1281 -179.472 -0.0037 179.6997 -179.7664 -0.0629 -0.0296 179.9988 179.5749 -0.3967 0.1052 179.8795 -179.5977 0.1765 -0.089 -179.8632 179.8826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1885999999999 AuxInfo=1/0/N:14,15,18,16,17,12,13,6,7,8,9,10,2,11,3,4,5,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,14.3/rA:43NCCCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3s6;s3s7;s1s4;s5;s11;s11;s1;s1;s12;s13;s16s17;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.950693 0.000000 4.858685 2.604960 0.000000 2.440389 1.551587 2.546474 0.000000 3.818091 2.536861 1.556441 1.559426 0.000000 3.745378 1.540445 2.523465 2.548109 2.915426 0.000000 4.283991 1.541057 2.524852 2.496788 2.992708 2.491373 0.000000 4.793850 2.526454 1.543284 2.998594 2.497126 1.535137 2.915189 0.000000 5.203085 2.522641 1.539974 2.931211 2.559595 2.929566 1.534094 2.483034 0.000000 1.430286 2.562464 3.748394 1.531821 2.551085 3.164798 3.878146 3.821468 4.403826 0.000000 4.695876 3.802132 2.560127 2.607401 1.521379 4.405896 3.907856 3.858421 3.247203 3.480291 0.000000 5.692654 5.022143 3.379898 3.806347 2.521691 5.365734 5.191671 4.565585 4.329292 4.372072 1.392249 0.000000 4.948025 4.119710 3.380208 3.011023 2.521763 5.093606 3.913773 4.773295 3.458329 4.024285 1.392238 2.415960 0.000000 1.474062 3.498117 5.413559 2.883690 4.313993 4.693661 4.445887 5.679362 5.453232 2.402640 4.828171 5.929746 4.660977 0.000000 1.473984 4.302704 6.066159 3.767510 4.953365 4.805866 5.713965 5.841229 6.584323 2.402644 5.777806 6.570039 6.135049 2.402613 0.000000 6.727492 6.210887 4.605468 4.948903 3.805275 6.692909 6.224355 5.897063 5.329363 5.500327 2.411484 1.394883 2.789777 6.743362 7.568239 0.000000 6.110375 5.506900 4.605729 4.366940 3.805361 6.476849 5.206472 6.059347 4.649700 5.228204 2.411482 2.789694 1.394974 5.660083 7.193935 2.415933 0.000000 6.908244 6.412973 5.109191 5.175129 4.305847 7.167498 6.230461 6.535258 5.462565 5.861960 2.784468 2.415880 2.416030 6.626467 7.846747 1.394761 1.394847 0.000000 2.594471 1.094932 3.699191 2.207670 3.507567 2.170186 2.155491 3.474858 3.462981 2.776485 4.692415 5.944090 4.850783 3.059718 3.900722 7.088025 6.199911 7.196706 0.000000 5.833233 3.701125 1.096313 3.509901 2.202747 3.473603 3.477566 2.171185 2.174335 4.620474 2.719293 3.131737 3.643539 6.377322 6.976287 4.258731 4.648066 4.902457 4.795086 0.000000 2.665241 2.138523 3.173139 1.089244 2.178099 3.459004 2.614674 3.910975 3.163939 2.131168 2.637834 3.954401 2.505587 2.501023 4.049677 4.864899 3.782643 4.796081 2.540642 4.065035 0.000000 3.903620 3.130392 2.144220 2.154789 1.101028 3.097463 3.889399 2.584275 3.467642 2.496682 2.097813 2.553745 3.341351 4.669519 4.773947 3.929890 4.481894 4.714458 4.027799 2.556252 2.965258 0.000000 4.470518 2.173296 3.272639 3.499557 3.928494 1.097109 2.740854 2.161935 3.329526 4.130213 5.376885 6.364527 5.963284 5.362314 5.492775 7.672243 7.342875 8.097356 2.476188 4.147627 4.285666 4.168882 0.000000 3.390559 2.187397 3.263451 2.826648 3.293908 1.095241 3.462522 2.170572 3.932407 2.871911 4.805609 5.639549 5.613205 4.599678 4.171755 7.002126 6.980992 7.582439 2.530201 4.141068 3.832447 3.146824 1.750787 0.000000 4.348901 2.180790 3.276484 2.744521 3.420093 3.458622 1.096580 3.927156 2.168199 4.115384 3.999132 5.361751 3.623444 4.137644 5.819946 6.219864 4.802938 5.987151 2.493022 4.160959 2.401547 4.424020 3.739884 4.324789 0.000000 4.948275 2.177513 3.259731 3.464213 3.980957 2.734928 1.096892 3.289378 2.165876 4.712603 4.964700 6.208238 4.974286 5.157385 6.325324 7.253260 6.229913 7.262472 2.475506 4.134446 3.633370 4.789247 2.525869 3.742875 1.756351 0.000000 4.990013 3.284902 2.182861 3.433687 2.750337 2.168035 3.929977 1.096594 3.452275 3.893254 4.061117 4.485906 5.193068 6.041012 5.821297 5.857268 6.415040 6.694842 4.170843 2.501473 4.444894 2.374106 2.862361 2.283148 4.891854 4.358421 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7.497349 2.564239 4.132750 3.655692 4.771125 2.538080 3.754710 1.776691 0.000000 5.357254 3.360479 2.192280 3.559233 2.808677 2.217553 3.961064 1.107350 3.488237 4.137430 4.092922 4.502591 5.268554 6.462910 6.042564 5.865073 6.472543 6.733379 4.259491 2.486565 4.549316 2.406400 2.899469 2.360354 4.972813 4.297314 0.000000 6.020564 3.240546 2.181935 4.007009 3.494509 2.216161 3.202128 1.107226 2.715030 5.013390 4.726150 5.419670 5.569323 6.995019 6.918262 6.682461 6.803796 7.296440 4.137346 2.548826 4.787318 3.631599 2.354593 2.990139 4.293120 3.167515 1.777873 0.000000 6.304512 3.350831 2.178530 3.951749 3.527476 3.495481 2.215211 2.795039 1.106722 5.428631 4.192055 5.182429 4.395305 6.787919 7.568799 6.137726 5.485672 6.274184 4.264036 2.481634 4.150235 4.309125 3.712038 4.544361 2.900625 2.353529 3.762197 2.528905 0.000000 5.613294 3.253525 2.189629 3.215088 2.808237 3.991311 2.222724 3.490095 1.105419 4.740020 2.956186 4.116852 2.757217 5.779890 6.998217 4.896639 3.818820 4.779650 4.144918 2.540134 3.027285 3.845113 4.547445 4.889762 2.365579 2.992558 4.344946 3.746457 1.770968 0.000000 2.162699 3.545908 4.185727 2.181570 2.698231 4.147736 4.695561 4.584828 4.935076 1.122400 3.116764 3.748864 3.783684 2.698232 2.876572 4.781653 4.807666 5.242528 3.796016 4.861498 2.543554 2.552241 5.159691 3.805619 4.853079 5.637175 4.611890 5.674799 5.983152 5.072859 0.000000 2.101067 2.812002 3.862899 2.172740 2.833450 2.878047 4.279098 3.630069 4.721784 1.107925 3.957036 4.648139 4.854103 3.392207 2.534614 5.926032 6.088513 6.555384 2.986538 4.685678 3.072267 2.439490 3.795392 2.217122 4.748500 4.972880 3.584930 4.682579 5.618267 5.236694 1.787451 0.000000 5.834240 5.241428 3.527130 4.100313 2.725252 5.238223 5.691716 4.383614 4.778048 4.396478 2.176115 1.097805 3.427214 6.302586 6.585858 2.173969 3.909113 3.439753 6.147801 3.175906 4.527735 2.314998 6.289806 5.249761 6.147784 6.609678 4.022683 5.209795 5.474438 4.714203 3.849408 4.459831 0.000000 4.693370 3.784270 3.476202 2.860191 2.824781 4.955082 3.442624 4.833174 3.116586 3.980182 2.185973 3.432468 1.096248 4.365397 6.088424 3.914794 2.166441 3.436767 4.393997 3.896585 2.073204 3.834173 5.764394 5.507761 3.050920 4.497268 5.452609 5.502530 4.079603 2.369409 3.920766 4.851290 4.343932 0.000000 2.130414 3.547675 5.219348 2.816776 4.156146 4.930031 4.177512 5.789854 5.040889 2.732111 4.436547 5.610820 4.138248 1.103121 3.399486 6.374179 5.120101 6.169570 3.219234 6.122955 2.123250 4.733481 5.592715 5.015421 3.667888 5.015642 6.340375 6.651635 6.081589 4.959537 3.012900 3.769442 6.152950 3.506467 0.000000 2.174119 4.702757 6.085272 3.629687 4.714146 5.802269 5.632010 6.594503 6.293256 2.797536 4.825713 5.654387 4.754990 1.120457 2.795378 6.318740 5.524652 6.266740 4.438215 6.880728 3.246813 4.951944 6.598335 5.576432 5.303534 6.521322 6.877790 7.594833 7.382301 6.217627 2.552980 3.722787 6.069143 4.491255 1.797591 0.000000 2.119403 4.608242 6.623943 4.095427 5.524966 5.778257 5.511522 6.898808 6.564506 3.418121 5.964679 7.010062 5.830577 1.104820 2.649683 7.805774 6.762135 7.701210 3.948906 7.582866 3.722452 5.861480 6.316826 5.596445 5.091255 6.175489 7.340574 7.781657 7.568604 6.631640 3.731553 4.206595 7.402222 5.276689 1.782872 1.802199 0.000000 2.122031 4.932331 6.998116 4.625934 5.942198 5.524641 6.268872 6.794972 7.318549 3.410171 6.747937 7.592265 7.092569 2.663890 1.105296 8.608431 8.169254 8.876043 4.221086 7.966021 4.829063 5.871390 5.984493 4.925045 6.246461 6.780330 6.973711 7.703094 8.251663 7.688741 3.866619 3.565749 7.642810 6.743048 3.649493 3.123460 2.391091 0.000000 2.181544 5.085422 6.569272 4.309127 5.279265 5.549825 6.487283 6.505960 7.195526 2.804980 5.891526 6.462801 6.413300 2.792722 1.120604 7.412477 7.368589 7.831436 4.734192 7.381657 4.618143 4.992145 6.272747 4.844329 6.567102 7.192453 6.468726 7.539203 8.193828 7.486322 2.780388 2.899356 6.416717 6.337363 3.822896 2.683473 3.091433 1.798265 0.000000 2.122266 4.257828 6.014190 4.004866 5.055346 4.394434 5.776018 5.567552 6.629666 2.689355 6.082868 6.788781 6.760452 3.395986 1.104730 7.962103 7.937412 8.485296 3.799567 6.918983 4.601117 4.730320 4.922841 3.562581 6.063092 6.265287 5.551954 6.492571 7.495497 7.165616 3.262279 2.295150 6.618728 6.580758 4.229595 3.814881 3.644324 1.787777 1.799931 0.000000 7.563264 7.234369 5.481427 5.951884 4.721427 7.519424 7.403840 6.643428 6.355059 6.289925 3.459836 2.176888 3.914940 7.615754 8.369217 1.096231 3.435091 2.180282 8.104220 4.956138 5.981374 4.657333 8.560549 7.634955 7.595307 8.394589 6.417642 7.360917 7.006165 5.885291 5.513064 6.617477 2.498823 5.010997 7.348675 7.132518 8.695058 9.354560 8.029326 8.626381 0.000000 6.714453 6.246159 5.434758 5.164510 4.767757 7.311280 5.839147 6.934362 5.206447 5.997495 3.456115 3.907635 2.175472 6.104047 7.976879 3.434404 1.096332 2.178330 6.856668 5.432787 4.412901 5.560476 8.167892 7.802106 5.389177 6.840650 7.385589 7.556235 5.964103 4.229999 5.556641 6.878112 5.005425 2.484732 5.325617 5.845455 6.969628 8.628498 7.961174 8.589355 4.344754 0.000000 7.934899 7.637848 6.226727 6.367492 5.487317 8.356018 7.473952 7.668911 6.533275 6.935569 3.959837 3.443865 3.447110 7.547039 8.969483 2.183786 2.183126 1.095831 8.398743 5.868020 5.951323 5.887475 9.336082 8.674554 7.312841 8.499588 7.786221 8.331398 7.214617 5.708241 6.213861 7.599763 4.346584 4.339950 7.029634 7.050156 8.526516 9.788826 8.708402 9.471799 2.517537 2.514621 0.000000 0.5186364 0.3188962 0.2432280 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= 226 227 227 227 227 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 12561 NPrTT= 62581 LenC2= 11665 LenP2D= 37941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.12D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 227 227 227 227 227 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -716.149783864928 -716.258537592161 -0.108753727233 -716.515533398820 -0.256995806658 -716.520052016555 -0.004518617735 -716.525109356923 -0.005057340369 -716.525662454516 -0.000553097593 -716.525697355789 -0.000034901273 -716.525699800543 -0.000002444755 -716.525580389184 0.000119411360 -716.525581210570 -0.000000821386 -716.525581025942 0.000000184628 -716.525581331721 -0.000000305779 -716.525581338742 -0.000000007021 -716.525581338965 -0.000000000223 -716.525581339044 -0.000000000079 -716.525581339046 -0.000000000003 -716.525581339 16 7.136665532130e+02 -4.450602722183e+03 1.626826825640e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206071. IVT= 180096 IEndB= 180096 NGot= 402653184 MDV= 49610194 LenX= 49610194 LenY= 49556853 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.23811288e-02 -2.27035995e-01 5.05597803e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 7 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 0.026109788 -0.017640411 -0.013490494 -0.003050110 0.005685434 -0.002547862 0.008026229 0.003837247 -0.001168703 0.004261099 0.010491466 0.005956416 -0.003410032 -0.000480699 0.004825710 0.007532046 -0.002840459 -0.001405748 0.005627257 -0.001195942 -0.003108596 -0.005762018 0.003985208 0.004952614 -0.009896107 0.003063412 -0.000184552 -0.013730077 0.017150561 0.004514015 0.032434302 0.007736215 -0.000362162 -0.006501510 -0.000129485 0.008272120 -0.009370853 -0.001780716 -0.013814070 0.012726980 0.002240124 -0.006511064 0.006571156 0.009060912 -0.001242616 -0.007739117 0.000114311 0.008765383 -0.003587405 -0.002400412 -0.009237322 -0.012984304 -0.006040609 -0.003419214 0.004433094 -0.007330608 0.000539311 -0.006710328 0.000165639 0.002893591 -0.004150345 -0.003597862 -0.007066427 0.001989768 0.001624683 0.007221231 0.005489939 0.002091406 -0.004051608 0.004597127 -0.005339807 0.002737245 0.000283217 -0.005537713 -0.005769383 0.006033537 0.003027789 -0.002339680 -0.003118185 -0.000917403 0.007046149 -0.002429419 0.006866362 -0.000534783 -0.001899238 0.006589383 0.002668571 -0.007552776 -0.001859069 -0.001329719 -0.013242850 -0.009951737 0.004408821 0.004282197 0.003296179 0.005239644 0.003923596 0.002016810 0.005822620 0.008341655 0.000744153 -0.002075371 -0.004480094 0.005452685 -0.002002329 -0.011984383 -0.007939525 0.000988871 0.005336595 -0.003529001 0.001118809 0.003496839 -0.002461827 -0.004289406 -0.007127447 -0.012117123 0.005171281 0.000093402 0.003579044 0.005654902 -0.004853514 -0.000830137 0.004867504 -0.001781504 -0.002084936 -0.006437853 -0.006228206 -0.002813543 -0.001275847 0.032434302 0.007123603 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -716.539998904884 -716.540010715440 -0.000011810556 -716.540010677758 0.000000037683 -716.540010795204 -0.000000117446 -716.540010795421 -0.000000000217 -716.540010796920 -0.000000001498 -716.540010796958 -0.000000000038 -716.540010796952 0.000000000006 -716.540010797 8 7.125821360556e+02 -4.405901636394e+03 1.605128132731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206071. IVT= 180096 IEndB= 180096 NGot= 402653184 MDV= 49610194 LenX= 49610194 LenY= 49556853 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.15939 0.83093 0.83112 0.73515 1.00540 1.05190 0.95230 0.17876 0.22983 0.10630 1.17433 0.81405 0.72033 0.60001 0.89600 0.86047 0.85619 0.12426 0.00554 0.01224 1.17437 0.81402 0.72288 0.59658 0.89326 0.84045 0.86416 0.12932 0.05367 0.02681 1.17433 0.81393 0.72110 0.59404 0.86256 0.86354 0.88865 0.03936 0.04703 0.08758 1.17431 0.81390 0.71607 0.67741 0.85706 0.86270 0.90338 0.05146 0.04528 0.15375 1.17430 0.81420 0.72159 0.63674 0.87521 0.89073 0.88545 0.16251 0.18699 0.14579 1.17432 0.81418 0.72151 0.63868 0.86476 0.89558 0.88703 0.13412 0.20219 0.16987 1.17432 0.81419 0.72246 0.63128 0.85039 0.89926 0.89789 0.08163 0.21819 0.19633 1.17429 0.81419 0.72075 0.64369 0.87841 0.90939 0.86694 0.16342 0.19419 0.10774 1.17436 0.81408 0.72862 0.67702 0.86014 0.88505 0.87682 0.14886 0.16843 0.14420 1.17443 0.81385 0.75611 0.41739 0.89180 0.76991 0.91088 -0.11516 0.16576 -0.29176 1.17439 0.81402 0.75083 0.56009 0.90143 0.78357 0.92719 0.09694 0.23930 0.21531 1.17437 0.81399 0.75112 0.54593 0.90933 0.78500 0.92228 0.11255 0.22788 0.15985 1.17429 0.81433 0.73361 0.69009 0.92470 0.88863 0.86179 0.20589 0.18194 0.14696 1.17431 0.81432 0.73472 0.68222 0.88366 0.90108 0.88633 0.16822 0.19409 0.17947 1.17442 0.81413 0.75473 0.52505 0.90577 0.77402 0.92372 0.08597 0.21869 0.05061 1.17441 0.81410 0.75364 0.53272 0.89903 0.77436 0.93134 0.02329 0.22637 0.12663 1.17441 0.81417 0.75405 0.53774 0.91420 0.78222 0.90799 0.14747 0.23536 -0.01645 0.51447 0.25099 0.51790 0.26488 0.52195 0.25844 0.51807 0.28417 0.51602 0.28337 0.51762 0.26643 0.51650 0.27183 0.51636 0.27456 0.51664 0.27097 0.51617 0.27312 0.51589 0.28315 0.51806 0.24608 0.51083 0.28568 0.51747 0.26888 0.51705 0.25241 0.51792 0.25957 0.51565 0.25730 0.50820 0.30092 0.51341 0.26891 0.51344 0.26743 0.50896 0.30399 0.51421 0.26125 0.51656 0.26168 0.51677 0.26131 0.51615 0.25735 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 N 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 -0.081076 -0.063401 -0.115512 -0.092118 -0.255334 -0.493509 -0.502237 -0.485933 -0.473013 -0.477574 0.506823 -0.463060 -0.402296 -0.622224 -0.618413 -0.227102 -0.255891 -0.251171 0.234545 0.217222 0.219604 0.197758 0.200613 0.215947 0.211667 0.209077 0.212392 0.210716 0.200955 0.235859 0.203492 0.213650 0.230539 0.222506 0.227045 0.190885 0.217684 0.219130 0.187042 0.224542 0.221757 0.221916 0.226497 0.00000 5.44110671e-02 -1.67211470e-01 1.34050590e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1383 -0.4250 0.3407 0.5620 -109.7283 -109.8090 -105.2998 0.1737 1.0662 1.2918 -1.4493 -1.5300 2.9792 0.1737 1.0662 1.2918 -58.5076 10.1294 5.7335 7.8885 -22.7103 9.0916 -19.9972 -4.1416 -2.7251 -3.3650 -3658.9028 -2185.2257 -811.4886 107.0655 -11.0558 -0.5687 -11.4914 -14.3784 1.4681 -973.3585 -728.6409 -519.7767 3.4115 -15.7239 17.7946 0 -716.5400108 3.031E-9 9.023E-6 -1.0775009,-1.1374894,2.2149903,0.1291278,0.7926821,0.9604042 C01 [X(C17H25N1)] 0.0544111 -0.1672115 0.1340506 @ -0.000012548 0.000012037 0.000004928 -0.000009136 -0.000028241 0.000000832 -0.000025758 -0.000002277 0.000003844 -0.000001427 0.000003479 -0.000015669 0.000010498 0.000014328 0.000009658 -0.000005788 0.000020104 0.000001423 -0.000003277 -0.000000319 -0.000013611 0.000008183 -0.000000267 -0.000007603 0.000008832 -0.000007259 -0.000002421 0.000018873 -0.000010116 -0.000015177 -0.000024852 -0.000007455 0.000007108 0.000024269 0.000002467 0.000003032 0.000029165 -0.000002916 0.000006084 -0.000013553 -0.000004537 0.000009684 -0.000000935 0.000011781 0.000009067 -0.000007869 -0.000008159 0.000004437 -0.000006458 -0.000009076 -0.000005460 -0.000001604 -0.000008535 0.000010111 0.000001701 0.000006480 -0.000011844 -0.000000369 -0.000004799 -0.000003635 0.000010055 -0.000006004 -0.000011457 0.000002659 -0.000000734 0.000000793 -0.000003695 0.000009354 -0.000007372 0.000001817 0.000006936 -0.000002503 -0.000009429 -0.000005755 -0.000002271 -0.000004518 0.000002324 -0.000007382 -0.000001042 0.000002976 -0.000002508 -0.000005879 0.000008385 -0.000005914 -0.000006636 0.000003716 -0.000005571 -0.000006895 -0.000002556 -0.000007583 -0.000004533 -0.000000398 0.000014526 0.000001195 0.000003282 0.000004481 -0.000001179 0.000001648 0.000003106 -0.000007266 -0.000004083 -0.000002345 0.000000643 0.000009674 0.000002795 0.000012008 -0.000000822 0.000008887 0.000008850 0.000000159 -0.000003784 0.000010029 0.000011335 -0.000000885 0.000004974 0.000004052 0.000005713 0.000012099 0.000010228 0.000003516 0.000000306 -0.000004385 0.000007779 -0.000001013 -0.000013334 0.000004273 -0.000000497 -0.000012720 0.000008918 218.1885999999999 AuxInfo=1/0/N:14,15,18,16,17,12,13,6,7,8,9,10,2,11,3,4,5,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,14.3/rA:43NCCCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3s6;s3s7;s1s4;s5;s11;s11;s1;s1;s12;s13;s16s17;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000040538 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H25N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 218.1885999999999 0 1 AuxInfo=1/0/N:14,15,18,16,17,12,13,6,7,8,9,10,2,11,3,4,5,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,14.3/rA:43NCCCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3s6;s3s7;s1s4;s5;s11;s11;s1;s1;s12;s13;s16s17;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21444.inp" -scrdir="/scratch/" chk=000040538-Freq.chk nprocshared=4 mem=3GB #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 000040538 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 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000386 0.000097 0.089789 0.022808 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.557247e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1371.6513251766 230 532 230 67 67 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 43 43 43 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 0 218.1885999999999 AuxInfo=1/0/N:14,15,18,16,17,12,13,6,7,8,9,10,2,11,3,4,5,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,14.3/rA:43NCCCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3s6;s3s7;s1s4;s5;s11;s11;s1;s1;s12;s13;s16s17;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.124472 0.000000 5.006099 2.608923 0.000000 2.538338 1.556360 2.549097 0.000000 3.903346 2.550743 1.572612 1.569864 0.000000 3.975965 1.552472 2.544305 2.560542 2.907327 0.000000 4.419406 1.552497 2.545200 2.517722 3.059062 2.520575 0.000000 5.061255 2.548493 1.552305 3.051269 2.526479 1.566644 2.911103 0.000000 5.310366 2.547131 1.550221 2.905825 2.575198 3.017153 1.567626 2.522034 0.000000 1.483702 2.597958 3.800861 1.546357 2.560172 3.231790 3.916417 3.962272 4.417914 0.000000 4.697978 3.841101 2.580365 2.618668 1.529103 4.415488 4.020628 3.885521 3.267751 3.439833 0.000000 5.671526 5.067775 3.445081 3.829885 2.545013 5.368229 5.332666 4.606480 4.408829 4.322370 1.420872 0.000000 5.036686 4.269510 3.405762 3.125899 2.594639 5.204889 4.105174 4.841472 3.467840 4.082093 1.421007 2.431079 0.000000 1.476983 3.916902 5.680602 3.142285 4.490140 5.091651 4.860203 6.059660 5.739520 2.470564 4.881926 5.907099 4.824196 0.000000 1.477040 4.312973 6.129455 3.825597 5.007857 4.808758 5.733488 5.949401 6.615464 2.457512 5.830175 6.597633 6.317747 2.441419 0.000000 6.728617 6.304587 4.671364 5.019798 3.857765 6.728438 6.412954 5.941656 5.419535 5.488900 2.472307 1.412285 2.818755 6.726506 7.656089 0.000000 6.200343 5.679655 4.640638 4.502477 3.888752 6.597595 5.430532 6.125119 4.681869 5.299993 2.468654 2.811330 1.413130 5.794511 7.414908 2.438727 0.000000 6.965641 6.568165 5.171291 5.299857 4.391611 7.263384 6.460521 6.600817 5.539447 5.910489 2.864009 2.448615 2.452992 6.683433 8.029314 1.414080 1.413412 0.000000 2.693270 1.106081 3.714808 2.175785 3.500235 2.193939 2.201754 3.515361 3.517990 2.732571 4.710119 5.957841 5.004608 3.481654 3.807408 7.160459 6.385828 7.350237 0.000000 5.966030 3.716304 1.107451 3.507064 2.198369 3.512225 3.513122 2.194639 2.191684 4.664475 2.695064 3.166407 3.580373 6.593076 7.045939 4.266929 4.581587 4.875302 4.822089 0.000000 2.738575 2.155275 3.135462 1.107993 2.191365 3.483558 2.606156 3.936962 3.058654 2.159114 2.652568 3.996300 2.617371 2.782612 4.175185 4.961909 3.931555 4.942900 2.546103 4.011533 0.000000 4.016074 3.110514 2.155558 2.183813 1.111887 3.019923 3.923244 2.578936 3.483591 2.545560 2.131628 2.581253 3.439793 4.826978 4.840681 3.986434 4.589354 4.815352 3.976820 2.564350 3.025418 0.000000 4.664704 2.182990 3.348974 3.513342 3.955743 1.106559 2.797543 2.213930 3.498513 4.169600 5.433724 6.417156 6.124037 5.773919 5.416195 7.761828 7.519870 8.250610 2.490813 4.256878 4.313281 4.111513 0.000000 3.619660 2.196237 3.250093 2.798376 3.211524 1.106754 3.492656 2.217420 3.992431 2.901363 4.724926 5.526859 5.655432 4.934616 4.151569 6.922319 7.025010 7.580509 2.545139 4.137763 3.837677 2.979639 1.769907 0.000000 4.420182 2.191403 3.356046 2.802507 3.563523 3.487514 1.107575 3.960741 2.216290 4.152289 4.220066 5.616710 3.940611 4.523615 5.827966 6.543172 5.170018 6.361848 2.493537 4.257892 2.434627 4.540638 3.766161 4.349357 0.000000 5.124985 2.186853 3.238602 3.485966 4.017387 2.719457 1.107159 3.205935 2.215706 4.757440 5.064207 6.326724 5.175912 5.653778 6.336814 7.428429 6.472222 7.497349 2.564240 4.132750 3.655692 4.771126 2.538080 3.754711 1.776691 0.000000 5.357255 3.360480 2.192280 3.559233 2.808677 2.217553 3.961064 1.107350 3.488237 4.137430 4.092922 4.502591 5.268554 6.462911 6.042565 5.865074 6.472543 6.733379 4.259491 2.486565 4.549316 2.406400 2.899469 2.360354 4.972813 4.297315 0.000000 6.020563 3.240546 2.181934 4.007009 3.494508 2.216161 3.202127 1.107226 2.715029 5.013389 4.726149 5.419670 5.569322 6.995019 6.918262 6.682461 6.803795 7.296439 4.137346 2.548826 4.787318 3.631598 2.354594 2.990139 4.293119 3.167515 1.777873 0.000000 6.304511 3.350832 2.178530 3.951749 3.527476 3.495481 2.215212 2.795039 1.106721 5.428631 4.192055 5.182430 4.395305 6.787920 7.568800 6.137726 5.485672 6.274184 4.264036 2.481633 4.150235 4.309125 3.712037 4.544362 2.900625 2.353529 3.762196 2.528904 0.000000 5.613294 3.253525 2.189628 3.215088 2.808237 3.991311 2.222725 3.490095 1.105419 4.740020 2.956186 4.116852 2.757217 5.779891 6.998217 4.896639 3.818820 4.779650 4.144918 2.540133 3.027285 3.845113 4.547444 4.889762 2.365579 2.992558 4.344945 3.746456 1.770968 0.000000 2.162700 3.545908 4.185727 2.181570 2.698231 4.147735 4.695561 4.584827 4.935076 1.122401 3.116764 3.748864 3.783684 2.698233 2.876572 4.781653 4.807666 5.242527 3.796016 4.861498 2.543554 2.552240 5.159691 3.805619 4.853079 5.637175 4.611890 5.674798 5.983152 5.072859 0.000000 2.101067 2.812002 3.862899 2.172741 2.833450 2.878046 4.279098 3.630069 4.721784 1.107925 3.957036 4.648140 4.854104 3.392208 2.534614 5.926033 6.088514 6.555384 2.986538 4.685678 3.072268 2.439491 3.795392 2.217121 4.748500 4.972880 3.584931 4.682579 5.618267 5.236694 1.787451 0.000000 5.834240 5.241428 3.527130 4.100313 2.725253 5.238222 5.691716 4.383613 4.778047 4.396478 2.176115 1.097806 3.427214 6.302586 6.585858 2.173970 3.909114 3.439753 6.147801 3.175906 4.527736 2.314998 6.289806 5.249761 6.147784 6.609678 4.022682 5.209795 5.474437 4.714203 3.849408 4.459831 0.000000 4.693369 3.784270 3.476203 2.860191 2.824782 4.955082 3.442624 4.833174 3.116586 3.980182 2.185973 3.432469 1.096248 4.365397 6.088423 3.914795 2.166442 3.436768 4.393997 3.896585 2.073203 3.834173 5.764393 5.507761 3.050919 4.497268 5.452609 5.502529 4.079603 2.369410 3.920766 4.851290 4.343932 0.000000 2.130413 3.547675 5.219349 2.816776 4.156146 4.930031 4.177512 5.789854 5.040890 2.732112 4.436547 5.610821 4.138249 1.103121 3.399486 6.374179 5.120101 6.169570 3.219234 6.122955 2.123250 4.733481 5.592715 5.015421 3.667888 5.015642 6.340376 6.651634 6.081590 4.959538 3.012900 3.769443 6.152950 3.506467 0.000000 2.174119 4.702757 6.085272 3.629686 4.714146 5.802268 5.632010 6.594503 6.293256 2.797536 4.825713 5.654387 4.754990 1.120458 2.795377 6.318740 5.524651 6.266739 4.438215 6.880728 3.246813 4.951944 6.598335 5.576432 5.303534 6.521323 6.877790 7.594833 7.382301 6.217628 2.552980 3.722788 6.069143 4.491255 1.797591 0.000000 2.119404 4.608241 6.623944 4.095427 5.524966 5.778256 5.511521 6.898808 6.564506 3.418122 5.964679 7.010062 5.830577 1.104820 2.649683 7.805775 6.762135 7.701210 3.948905 7.582866 3.722451 5.861480 6.316826 5.596445 5.091255 6.175489 7.340574 7.781656 7.568604 6.631640 3.731553 4.206595 7.402222 5.276689 1.782872 1.802201 0.000000 2.122031 4.932330 6.998116 4.625933 5.942198 5.524640 6.268871 6.794971 7.318549 3.410171 6.747936 7.592265 7.092569 2.663890 1.105296 8.608430 8.169253 8.876042 4.221085 7.966021 4.829063 5.871390 5.984493 4.925045 6.246460 6.780330 6.973711 7.703093 8.251662 7.688740 3.866619 3.565749 7.642810 6.743047 3.649493 3.123460 2.391091 0.000000 2.181544 5.085422 6.569273 4.309127 5.279265 5.549825 6.487283 6.505960 7.195526 2.804981 5.891525 6.462801 6.413300 2.792722 1.120604 7.412477 7.368589 7.831435 4.734192 7.381657 4.618143 4.992145 6.272747 4.844329 6.567102 7.192453 6.468727 7.539203 8.193828 7.486322 2.780388 2.899356 6.416716 6.337363 3.822895 2.683473 3.091433 1.798266 0.000000 2.122266 4.257827 6.014191 4.004866 5.055346 4.394434 5.776018 5.567552 6.629666 2.689355 6.082867 6.788781 6.760453 3.395986 1.104730 7.962104 7.937413 8.485295 3.799567 6.918984 4.601117 4.730321 4.922841 3.562581 6.063092 6.265287 5.551955 6.492571 7.495497 7.165616 3.262279 2.295150 6.618728 6.580758 4.229595 3.814881 3.644324 1.787777 1.799932 0.000000 7.563264 7.234369 5.481427 5.951885 4.721428 7.519423 7.403840 6.643428 6.355059 6.289925 3.459837 2.176888 3.914941 7.615755 8.369217 1.096231 3.435091 2.180282 8.104220 4.956139 5.981375 4.657333 8.560550 7.634956 7.595306 8.394590 6.417642 7.360916 7.006165 5.885291 5.513064 6.617477 2.498824 5.010998 7.348675 7.132518 8.695058 9.354560 8.029326 8.626381 0.000000 6.714452 6.246159 5.434758 5.164509 4.767757 7.311279 5.839147 6.934362 5.206447 5.997495 3.456115 3.907635 2.175471 6.104047 7.976878 3.434405 1.096332 2.178330 6.856668 5.432787 4.412900 5.560475 8.167892 7.802106 5.389176 6.840650 7.385589 7.556234 5.964104 4.230000 5.556641 6.878112 5.005425 2.484733 5.325617 5.845455 6.969628 8.628497 7.961173 8.589355 4.344754 0.000000 7.934898 7.637848 6.226726 6.367492 5.487318 8.356017 7.473952 7.668910 6.533274 6.935569 3.959838 3.443865 3.447110 7.547039 8.969482 2.183786 2.183126 1.095831 8.398743 5.868020 5.951323 5.887475 9.336082 8.674554 7.312840 8.499588 7.786221 8.331398 7.214617 5.708241 6.213861 7.599763 4.346584 4.339950 7.029634 7.050155 8.526515 9.788826 8.708402 9.471799 2.517537 2.514620 0.000000 C17H25N 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 0 218.1885999999999 AuxInfo=1/0/N:14,15,18,16,17,12,13,6,7,8,9,10,2,11,3,4,5,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,14.3/rA:43NCCCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3s6;s3s7;s1s4;s5;s11;s11;s1;s1;s12;s13;s16s17;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5186364 0.3188962 0.2432280 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= 12561 NPrTT= 62581 LenC2= 11665 LenP2D= 37941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.12D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 227 227 227 227 227 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -716.194992393281 -716.294868134118 -0.099875740837 -716.531597908227 -0.236729774109 -716.535213289915 -0.003615381687 -716.539738375351 -0.004525085436 -716.540204896837 -0.000466521486 -716.540239776348 -0.000034879511 -716.540242419720 -0.000002643372 -716.540021823389 0.000220596331 -716.540022403158 -0.000000579769 -716.540022249946 0.000000153212 -716.540022575953 -0.000000326007 -716.540022582314 -0.000000006361 -716.540022582611 -0.000000000296 -716.540022582666 -0.000000000055 -716.540022582684 -0.000000000017 -716.540022583 16 7.125819931094e+02 -4.405901329229e+03 1.605127988360e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206459. IVT= 180484 IEndB= 180484 NGot= 402653184 MDV= 49609806 LenX= 49609806 LenY= 49556465 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= 26565 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359038411. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 2.54D+02 8.29D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 4.07D+01 1.47D+00. 129 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 1.53D-01 3.80D-02. 129 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 2.67D-05 6.59D-04. 59 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 6.01D-09 9.60D-06. 3 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 3.32D-13 3.55D-08. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 3.66D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 580 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.474 -18.749 164.380 -0.294 -4.882 166.259 330.122 -44.844 251.368 -3.920 -15.558 325.883 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3950.100S Sun May 7 04:00:19 2017 -13.98262 -9.90797 -9.90672 -9.90509 -9.90357 -9.90100 -9.90094 -9.89985 -9.89757 -9.89728 -9.89703 -9.89215 -9.88883 -9.88219 -9.88214 -9.87964 -9.87963 -9.87939 -0.82843 -0.77888 -0.76077 -0.69478 -0.68153 -0.66782 -0.65520 -0.64718 -0.62989 -0.60840 -0.55428 -0.53967 -0.53433 -0.53197 -0.50973 -0.49832 -0.45893 -0.43635 -0.43215 -0.42189 -0.41444 -0.40579 -0.40052 -0.39154 -0.38739 -0.37740 -0.36631 -0.35051 -0.34806 -0.33983 -0.33483 -0.32971 -0.32358 -0.31892 -0.31657 -0.31478 -0.31013 -0.30386 -0.30074 -0.29524 -0.28985 -0.28622 -0.26846 -0.24289 -0.23737 -0.23599 -0.21930 -0.20825 -0.15409 -0.03272 -0.03087 0.07273 0.07742 0.08595 0.09517 0.09767 0.10394 0.11147 0.11454 0.11784 0.12349 0.12626 0.12886 0.13218 0.13596 0.13967 0.14302 0.14879 0.15631 0.16078 0.16710 0.16872 0.17266 0.17686 0.18513 0.19008 0.19209 0.19388 0.20168 0.20522 0.21012 0.21650 0.22216 0.22839 0.23117 0.24077 0.24599 0.24974 0.25183 0.26490 0.26754 0.27375 0.28070 0.28554 0.29434 0.29852 0.30255 0.30865 0.30923 0.31964 0.33155 0.33503 0.33988 0.34158 0.35159 0.35696 0.36119 0.36390 0.37332 0.37753 0.38202 0.38541 0.39383 0.39799 0.40196 0.41283 0.41536 0.42341 0.42957 0.43767 0.44770 0.45476 0.46541 0.47324 0.48584 0.49340 0.49668 0.49960 0.51314 0.52004 0.52309 0.53760 0.55539 0.56421 0.57812 0.59670 0.62073 0.62451 0.62597 0.63977 0.64989 0.66144 0.66747 0.68208 0.70187 0.71603 0.74590 0.80026 0.81066 0.84530 0.86857 0.87875 0.90446 0.91823 0.92656 0.92984 0.94103 0.95669 0.96546 0.96987 0.98780 1.00778 1.02819 1.03727 1.04974 1.05909 1.07035 1.08650 1.09466 1.10901 1.11565 1.12472 1.13932 1.14020 1.15309 1.16807 1.17190 1.19144 1.21232 1.22932 1.23077 1.24662 1.25795 1.28188 1.29350 1.31350 1.36247 1.39515 1.45622 1.47797 1.52465 1.55449 1.58696 1.70384 22.34586 22.48062 22.53889 22.56068 22.57193 22.59903 22.60884 22.63725 22.64297 22.66422 22.67806 22.69305 22.69489 22.73356 22.75954 22.76233 22.79654 31.54252 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 N 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 -0.081126 -0.063239 -0.115581 -0.091872 -0.255470 -0.493473 -0.502459 -0.486020 -0.473148 -0.477629 0.506854 -0.463025 -0.402127 -0.622106 -0.618460 -0.227094 -0.256011 -0.251147 0.234502 0.217268 0.219455 0.197784 0.200591 0.215920 0.211732 0.209156 0.212415 0.210736 0.201009 0.235901 0.203501 0.213707 0.230536 0.222435 0.227024 0.190862 0.217667 0.219158 0.187044 0.224554 0.221745 0.221952 0.226476 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 N C C C C C C C C C C C C C C C C C -0.081126 0.171263 0.101687 0.127583 -0.057686 -0.076962 -0.081571 -0.062869 -0.036237 -0.060420 0.506854 -0.232488 -0.179691 0.013447 0.012296 -0.005349 -0.034058 -0.024672 0.00000 -6.68613727e-02 -1.60024742e-01 -1.37168017e-01 2.07473576e+02 -1.87488915e+01 1.64380387e+02 -2.94374859e-01 -4.88177939e+00 1.66258802e+02 -8.9127 -0.0005 0.0006 0.0007 5.6624 12.6716 25.1867 32.7350 41.7167 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.2990 32.5350 41.3957 61.8439 93.3252 114.0371 164.7647 196.0477 218.9179 226.6845 239.2455 254.7912 267.9086 281.1418 303.2126 366.6298 375.1870 391.8145 408.1161 449.2122 474.0392 521.4509 541.6774 562.8872 609.3699 618.1700 647.3112 707.4244 749.2526 771.5000 783.4784 798.9384 806.8751 827.2541 842.4135 851.2057 870.8538 887.6159 915.7852 929.8490 938.8646 961.8896 973.1790 989.7950 990.3221 1001.2613 1025.7104 1028.3317 1034.0419 1047.7917 1054.0860 1064.1182 1074.3295 1083.5328 1088.7602 1102.7632 1108.2821 1133.2634 1149.3272 1163.8745 1170.4413 1180.2737 1190.1977 1194.7562 1207.5914 1227.5071 1231.7753 1239.4396 1259.2607 1268.3718 1279.6289 1281.4092 1303.7778 1311.7569 1313.8261 1320.7634 1323.8026 1335.5817 1343.1349 1357.0122 1361.9904 1368.6616 1384.7585 1419.4057 1438.9598 1440.0354 1459.6919 1462.2847 1466.6737 1471.5809 1472.7569 1476.7043 1481.2379 1484.1962 1486.2774 1495.9602 1588.4389 1611.3579 2828.7684 2844.5482 2860.4835 2940.2566 2971.2016 2973.0744 2982.4751 2988.9380 2992.4745 3007.9660 3011.9692 3014.6966 3018.7121 3022.0187 3026.6823 3029.6118 3045.6770 3052.7024 3073.7653 3083.4475 3109.6296 3116.2318 3130.5845 3140.0529 3159.8607 3.4713 2.7384 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