Gaussian 09 GINC-KIMIK2075 CBGUSER 000040536 EM64L-G09RevD.01 7-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 253.64159999999987 0 1 AuxInfo=1/0/N:15,16,7,8,9,10,13,14,17,18,11,3,4,12,19,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3/rA:43ClNCCCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s2s5;s6;s12;s12;s2;s2;s13;s14;s1s17s18;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15664.inp" -scrdir="/scratch/" chk=000040536.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 000040536 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 35 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 34.9688527 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 11 15 16 5 7 8 20 6 9 10 21 6 11 22 12 23 9 24 25 10 26 27 28 29 30 31 32 33 13 14 17 34 18 35 36 37 38 39 40 41 19 42 19 43 1.7209 1.4302 1.4741 1.474 1.5517 1.5404 1.541 1.095 1.5563 1.5433 1.5401 1.0963 1.5595 1.5318 1.0893 1.5214 1.1009 1.5352 1.0971 1.0952 1.5341 1.0967 1.0969 1.0966 1.0969 1.0972 1.0949 1.0989 1.0967 1.3922 1.3923 1.3948 1.0866 1.3949 1.0842 1.094 1.0961 1.097 1.0956 1.0959 1.0957 1.3949 1.087 1.395 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 15 5 5 5 7 7 8 6 6 6 9 9 10 3 3 3 6 6 11 4 4 4 5 5 12 3 3 3 9 9 24 3 3 3 10 10 26 4 4 4 7 7 28 4 4 4 8 8 30 2 2 2 5 5 32 6 6 13 12 12 17 12 12 18 2 2 2 36 36 37 2 2 2 39 39 40 13 13 19 14 14 19 1 1 17 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 15 16 16 7 8 20 8 20 20 9 10 21 10 21 21 6 11 22 11 22 22 5 12 23 12 23 23 9 24 25 24 25 25 10 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 5 32 33 32 33 33 13 14 14 17 34 34 18 35 35 36 37 38 37 38 38 39 40 41 40 41 41 19 42 42 19 43 43 17 18 18 111.6296 111.6313 109.1736 110.9917 107.6676 111.8992 107.9121 109.7105 108.5257 107.3381 111.5143 111.0867 107.2788 109.5199 109.9783 109.2562 112.4056 106.8434 111.2349 109.354 107.6031 109.6247 112.554 106.3191 115.6208 106.921 105.1258 110.4525 109.8318 111.0626 109.2955 110.0876 106.0043 110.2417 110.4088 110.1312 109.8969 109.6949 106.3947 110.1189 110.4137 110.202 109.814 109.8179 106.4082 110.4261 109.8827 110.9848 109.3944 110.1465 105.9009 110.9093 111.1482 110.0346 109.0889 109.5314 105.9999 119.8152 119.8152 120.3696 119.8118 120.941 119.2471 119.821 122.9446 117.178 112.1675 112.2596 110.2457 109.4965 104.6453 107.6607 110.5866 111.9322 110.3522 108.6713 106.6366 108.4895 120.0134 119.1894 120.7972 119.9958 119.233 120.7684 120.0155 119.996 119.9884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 16 16 16 11 11 11 16 16 16 11 11 11 15 15 15 7 7 7 8 8 8 20 20 20 5 5 5 8 8 8 20 20 20 5 5 5 7 7 7 20 20 20 9 9 9 10 10 10 21 21 21 6 6 6 10 10 10 21 21 21 6 6 6 9 9 9 21 21 21 3 3 3 11 11 11 22 22 22 3 3 3 6 6 6 22 22 22 4 4 5 5 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 6 6 14 14 6 6 13 13 12 12 34 34 12 12 35 35 13 13 42 42 14 14 43 43 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 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 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 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 32 33 5 32 33 36 37 38 36 37 38 39 40 41 39 40 41 6 11 22 6 11 22 6 11 22 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 5 12 23 5 12 23 5 12 23 7 28 29 7 28 29 7 28 29 8 30 31 8 30 31 8 30 31 4 12 23 4 12 23 4 12 23 2 32 33 2 32 33 2 32 33 13 14 13 14 13 14 4 28 29 4 28 29 4 28 29 4 30 31 4 30 31 4 30 31 17 34 17 34 18 35 18 35 19 42 19 42 19 43 19 43 1 18 1 18 1 17 1 17 -59.9962 61.5482 178.6541 177.5022 -60.9534 56.1525 73.0763 -50.7151 -170.739 -163.0251 73.1835 -46.8403 -175.8365 62.8382 -58.0924 60.2659 -61.0594 178.01 52.3158 -71.6716 170.5149 -65.5851 170.4275 52.6141 175.2431 51.2558 -66.5577 -59.6275 179.7482 62.8138 58.1248 -62.4996 -179.4339 176.1912 55.5669 -61.3675 59.972 -61.6443 -178.8472 -59.9004 178.4832 61.2804 -178.725 59.6586 -57.5442 -65.5982 164.2221 49.6393 51.6298 -78.55 166.8672 174.6963 44.5165 -70.0663 58.9042 -62.53 -179.7953 -61.0601 177.5057 60.2404 179.6057 58.1714 -59.0938 -57.9327 -178.6962 64.5118 59.3311 -61.4324 -178.2244 178.3707 57.6072 -59.1848 9.3485 137.8555 -105.5044 134.0223 -97.4707 19.1693 -107.268 21.239 137.879 -57.2797 179.9753 64.3654 179.8384 57.0934 -58.5166 60.083 -62.6619 -178.2719 -90.05 90.0003 142.9008 -37.0489 25.255 -154.6946 2.1867 123.9777 -119.3429 123.1309 -115.078 1.6014 -120.8242 0.9669 117.6463 0.854 121.9086 -122.0806 122.7737 -116.1716 -0.1608 -120.5866 0.468 116.4788 -179.9413 0.226 0.008 -179.8246 179.9479 -2.8601 -0.0014 177.1906 -0.0185 -179.9643 179.817 -0.1289 0.0053 179.4053 -177.3459 2.0541 179.9932 0.0224 -0.0618 179.9673 -179.9866 -0.0158 0.6228 -179.4064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 13861 NPrTT= 68366 LenC2= 12561 LenP2D= 40563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.32D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00129 0.00414 0.00500 0.00568 0.00713 0.00739 0.00760 0.01647 0.01884 0.02002 0.02156 0.02156 0.02159 0.02162 0.02164 0.02173 0.02180 0.02312 0.02363 0.02430 0.03094 0.03127 0.03670 0.04205 0.04267 0.04408 0.04476 0.04537 0.04650 0.04709 0.04776 0.04967 0.04996 0.05170 0.05347 0.05605 0.05637 0.06922 0.06967 0.07028 0.07375 0.07413 0.07422 0.07773 0.07779 0.07825 0.07888 0.07982 0.08207 0.08687 0.08955 0.09754 0.11106 0.11231 0.12784 0.13082 0.15263 0.15873 0.15990 0.16000 0.16001 0.16006 0.16024 0.16042 0.16170 0.16456 0.16806 0.17905 0.18064 0.18363 0.18902 0.21265 0.22013 0.22993 0.23894 0.24392 0.24606 0.25003 0.25334 0.26104 0.26514 0.26690 0.27752 0.27933 0.28629 0.28660 0.29119 0.30179 0.31612 0.33620 0.33841 0.33993 0.34006 0.34013 0.34027 0.34042 0.34059 0.34076 0.34084 0.34096 0.34123 0.34164 0.34202 0.34230 0.34265 0.34321 0.34486 0.34849 0.35145 0.35158 0.35218 0.35351 0.35464 0.35538 0.39806 0.42256 0.42735 0.42918 0.46244 0.46725 0.47281 0.50831 RFO step: Lambda=-3.32976193D-08. 1 2 3 0.00141605 0.00000104 0.00000000 0.00000067 0.00000013 0.00000013 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 3.45452 2.80188 2.79081 2.79167 2.93958 2.93307 2.93154 2.08975 2.97335 2.93368 2.92952 2.09304 2.96761 2.92302 2.09412 2.88754 2.10044 2.96034 2.09097 2.09086 2.96336 2.09318 2.09176 2.09273 2.09190 2.09106 2.08919 2.12224 2.09344 2.68431 2.68462 2.66885 2.07300 2.67070 2.07016 2.08475 2.11739 2.08775 2.08848 2.11712 2.08764 2.65935 2.06727 2.65813 2.06740 1.97851 1.95612 1.94535 1.93687 1.88817 1.89246 1.89720 1.91728 1.93190 1.88274 1.93958 1.90206 1.90020 1.91965 1.91930 1.90951 1.98547 1.86234 1.92691 1.89627 1.88022 1.89373 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2.09348 2.68427 2.68467 2.66889 2.07300 2.67069 2.07016 2.08472 2.11740 2.08776 2.08849 2.11711 2.08763 2.65936 2.06730 2.65820 2.06742 1.97852 1.95588 1.94492 1.93684 1.88812 1.89256 1.89723 1.91726 1.93188 1.88270 1.93966 1.90211 1.90010 1.91967 1.91929 1.90943 1.98561 1.86238 1.92680 1.89617 1.88033 1.89370 1.96307 1.84108 2.01417 1.88270 1.85923 1.91212 1.90514 1.92372 1.93074 1.93814 1.85315 1.91205 1.91601 1.91038 1.93294 1.93074 1.86111 1.90970 1.91697 1.90357 1.93582 1.93395 1.86320 1.90923 1.90171 1.91935 1.93274 1.94375 1.85620 1.98764 1.94581 1.87322 1.89487 1.89801 1.85938 2.07988 2.15129 2.05111 2.12883 2.08123 2.07312 2.12195 2.09892 2.06230 1.92940 1.97254 1.91012 1.88383 1.87866 1.88648 1.91436 1.97973 1.91594 1.88117 1.88514 1.88487 2.06853 2.11106 2.10358 2.07472 2.10741 2.10105 2.08081 2.08114 2.12122 -1.21615 0.93529 2.96527 2.84695 -1.28479 0.74519 1.04106 -1.07255 3.10736 -3.01632 1.15326 -0.95002 -3.05703 1.12185 -0.98833 0.98817 -1.11614 3.05687 0.88855 -1.27525 2.93684 -1.19130 2.92808 0.85699 2.99582 0.83202 -1.23907 -1.09758 3.06902 1.04009 0.97679 -1.13980 3.11446 3.09299 0.97641 -1.05252 0.98525 -1.14090 3.10510 -1.11948 3.03756 1.00037 3.05649 0.93035 -1.10684 -1.19250 2.84092 0.82113 0.88914 -1.36063 2.90277 3.00695 0.75719 -1.26260 0.98664 -1.14219 3.10469 -1.11996 3.03440 0.99809 3.05920 0.93037 -1.10594 -1.09395 3.07412 1.04597 0.97726 -1.13785 3.11718 3.08152 0.96640 -1.06175 0.22622 2.44702 -1.76017 2.42416 -1.63822 0.43777 -1.80071 0.42010 2.49609 -1.03659 3.06767 1.05120 3.09222 0.91329 -1.10317 1.02420 -1.15473 3.11199 -1.62713 1.46760 2.47064 -0.71782 0.38170 -2.80676 0.11864 2.23611 -1.98094 2.21970 -1.94602 0.12012 -2.01042 0.10705 2.17318 0.12063 2.21683 -2.00466 2.23659 -1.95039 0.11130 -1.98691 0.10929 2.17098 3.09708 -0.04916 -0.00033 3.13662 -3.09498 0.05336 0.00048 -3.13437 -0.00065 3.13540 -3.13762 -0.00157 0.00036 -3.14076 3.13534 -0.00578 3.13774 0.00153 0.00167 -3.13455 -3.13760 -0.00139 0.00352 3.13973 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.007977 0.001416 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.769411e-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 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 11 15 16 5 7 8 20 6 9 10 21 6 11 22 12 23 9 24 25 10 26 27 28 29 30 31 32 33 13 14 17 34 18 35 36 37 38 39 40 41 19 42 19 43 1.8281 1.4827 1.4768 1.4773 1.5556 1.5521 1.5513 1.1058 1.5734 1.5524 1.5502 1.1076 1.5704 1.5468 1.1082 1.528 1.1115 1.5665 1.1065 1.1064 1.5681 1.1077 1.1069 1.1074 1.107 1.1065 1.1056 1.123 1.1078 1.4205 1.4206 1.4123 1.097 1.4133 1.0955 1.1032 1.1205 1.1048 1.1052 1.1203 1.1047 1.4073 1.094 1.4066 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 15 5 5 5 7 7 8 6 6 6 9 9 10 3 3 3 6 6 11 4 4 4 5 5 12 3 3 3 9 9 24 3 3 3 10 10 26 4 4 4 7 7 28 4 4 4 8 8 30 2 2 2 5 5 32 6 6 13 12 12 17 12 12 18 2 2 2 36 36 37 2 2 2 39 39 40 13 13 19 14 14 19 1 1 17 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 15 16 16 7 8 20 8 20 20 9 10 21 10 21 21 6 11 22 11 22 22 5 12 23 12 23 23 9 24 25 24 25 25 10 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 5 32 33 32 33 33 13 14 14 17 34 34 18 35 35 36 37 38 37 38 38 39 40 41 40 41 41 19 42 42 19 43 43 17 18 18 113.3601 112.0774 111.4606 110.9742 108.1843 108.43 108.7014 109.8518 110.6899 107.8732 111.1296 108.98 108.8732 109.9879 109.968 109.4071 113.7593 106.7041 110.404 108.6482 107.7285 108.5027 112.4666 105.4827 115.4167 107.8692 106.5244 109.5578 109.1527 110.2236 110.6211 111.0473 106.1786 109.5544 109.7815 109.4567 110.7489 110.6218 106.6315 109.4209 109.8314 109.0692 110.9138 110.806 106.7517 109.3929 108.9616 109.9661 110.7361 111.3674 106.3554 113.873 111.4786 107.3327 108.5734 108.7548 106.5378 119.1623 123.2662 117.5195 121.9739 119.2423 118.7833 121.5799 120.2568 118.1623 110.5461 113.0254 109.4454 107.9294 107.6374 108.0834 109.6873 113.4437 109.7765 107.7764 108.0072 107.9867 118.5147 120.9585 120.526 118.8696 120.7473 120.3831 119.2191 119.2379 121.5423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 16 16 16 11 11 11 16 16 16 11 11 11 15 15 15 7 7 7 8 8 8 20 20 20 5 5 5 8 8 8 20 20 20 5 5 5 7 7 7 20 20 20 9 9 9 10 10 10 21 21 21 6 6 6 10 10 10 21 21 21 6 6 6 9 9 9 21 21 21 3 3 3 11 11 11 22 22 22 3 3 3 6 6 6 22 22 22 4 4 5 5 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 6 6 14 14 6 6 13 13 12 12 34 34 12 12 35 35 13 13 42 42 14 14 43 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 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 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 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 32 33 5 32 33 36 37 38 36 37 38 39 40 41 39 40 41 6 11 22 6 11 22 6 11 22 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 5 12 23 5 12 23 5 12 23 7 28 29 7 28 29 7 28 29 8 30 31 8 30 31 8 30 31 4 12 23 4 12 23 4 12 23 2 32 33 2 32 33 2 32 33 13 14 13 14 13 14 4 28 29 4 28 29 4 28 29 4 30 31 4 30 31 4 30 31 17 34 17 34 18 35 18 35 19 42 19 42 19 43 19 43 1 18 1 18 1 17 1 -69.719 53.5423 169.8533 163.0345 -73.7042 42.6068 59.6572 -61.4409 178.0473 -172.7742 66.1277 -54.3842 -175.1698 64.2601 -56.6437 56.5721 -63.998 175.0982 50.9438 -73.0395 168.31 -68.2236 167.7931 49.1426 171.6805 47.6972 -70.9533 -62.8555 175.8769 59.6271 56.0009 -65.2667 178.4835 177.2518 55.9842 -60.2656 56.4764 -65.3454 177.9339 -64.1181 174.0601 57.3394 175.1462 53.3245 -63.3962 -68.2937 162.7924 47.0757 50.9812 -77.9328 166.3506 172.3187 43.4047 -72.312 56.566 -65.4064 177.9235 -64.1323 173.8953 57.2252 175.3121 53.3397 -63.3304 -62.6601 176.1522 59.9453 56.0149 -65.1727 178.6204 176.5828 55.3951 -60.8118 12.9054 140.1472 -100.9016 138.8361 -93.922 25.0292 -103.2317 24.0102 142.9614 -59.4068 175.7645 60.2193 177.1509 52.3222 -63.223 58.6556 -66.1732 178.2817 -93.1881 84.1211 141.5916 -41.0992 21.8994 -160.7914 6.7417 128.062 -113.5601 127.119 -111.5607 6.8171 -115.2489 6.0713 124.4492 6.8706 126.9771 -114.8949 128.1102 -111.7833 6.3446 -113.8826 6.2239 124.3518 177.4425 -2.8266 -0.0207 179.7103 -177.3213 3.0674 0.0292 -179.5821 -0.038 179.6447 -179.7701 -0.0875 0.0213 -179.9546 179.6404 -0.3355 179.7841 0.0911 0.1 -179.5929 -179.7761 -0.0831 0.1999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 253.64159999999987 AuxInfo=1/0/N:15,16,7,8,9,10,13,14,17,18,11,3,4,12,19,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3/rA:43ClNCCCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s2s5;s6;s12;s12;s2;s2;s13;s14;s1s17s18;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.445141 0.000000 8.084588 2.950749 0.000000 6.778931 4.858644 2.604872 0.000000 6.846792 2.440391 1.551690 2.546448 0.000000 6.027039 3.818163 2.536867 1.556347 1.559453 0.000000 8.881799 3.745219 1.540360 2.523567 2.548121 2.915459 0.000000 7.818413 4.283938 1.541018 2.524814 2.496778 2.992639 2.491498 0.000000 8.226437 4.793799 2.526293 1.543274 2.998580 2.497093 1.535192 2.915117 0.000000 7.037980 5.203247 2.522720 1.540127 2.931431 2.559748 2.929816 1.534115 2.483069 0.000000 7.473576 1.430218 2.562404 3.748336 1.531756 2.551178 3.164583 3.878010 3.821394 4.403969 0.000000 4.505602 4.696063 3.802068 2.559963 2.607405 1.521438 4.405930 3.907539 3.858398 3.247062 3.480587 0.000000 4.000194 5.692166 5.022145 3.380450 3.806062 2.521774 5.366048 5.191731 4.566186 4.329853 4.371749 1.392211 0.000000 4.000045 4.948077 4.119496 3.380059 3.010931 2.521839 5.093501 3.913257 4.773178 3.458074 4.024467 1.392288 2.415924 0.000000 8.022782 1.474069 3.498187 5.413534 2.883701 4.314086 4.693539 4.445814 5.679311 5.453388 2.402627 4.828316 5.929116 4.660990 0.000000 9.312098 1.474011 4.302767 6.066104 3.767500 4.953419 4.805681 5.713937 5.841175 6.584496 2.402604 5.778052 6.569457 6.135194 2.402669 0.000000 2.703477 6.726389 6.210701 4.606196 4.948306 3.805274 6.693154 6.224380 5.897783 5.330114 5.499515 2.411366 1.394841 2.789581 6.742011 7.566944 0.000000 2.703300 6.109766 5.506588 4.606016 4.366558 3.805483 6.476818 5.206082 6.059566 4.649881 5.227889 2.411620 2.789857 1.394927 5.659250 7.193343 2.415982 0.000000 1.720889 6.907435 6.412947 5.110009 5.174813 4.306151 7.167863 6.230547 6.536026 5.463355 5.861504 2.784713 2.416148 2.416097 6.625349 7.845801 1.394898 1.395000 0.000000 8.828278 2.594491 1.095009 3.699180 2.207767 3.507632 2.170138 2.155475 3.474797 3.463083 2.776402 4.692398 5.944007 4.850552 3.059706 3.900775 7.087632 6.199416 7.196442 0.000000 6.487894 5.833259 3.701055 1.096331 3.509912 2.202708 3.473745 3.477486 2.171245 2.174333 4.620517 2.719150 3.132641 3.643450 6.377348 6.976309 4.260008 4.648628 4.903704 4.795092 0.000000 6.376478 2.665315 2.138664 3.173137 1.089314 2.178172 3.459067 2.614626 3.910990 3.164124 2.131220 2.637763 3.953930 2.505361 2.501070 4.049754 4.864005 3.781950 4.795411 2.540747 4.065043 0.000000 6.402894 3.903820 3.130485 2.144096 2.154835 1.100925 3.097618 3.889359 2.584374 3.467745 2.496925 2.097844 2.553646 3.341387 4.669673 4.774140 3.929671 4.481922 4.714581 4.027984 2.556157 2.965307 0.000000 9.797195 4.470461 2.173262 3.272664 3.499620 3.928499 1.097123 2.741015 2.161853 3.329657 4.130062 5.376853 6.364869 5.963105 5.362283 5.492698 7.672572 7.342816 8.097766 2.476213 4.147658 4.285778 4.169007 0.000000 9.300878 3.390443 2.187419 3.263390 2.826595 3.293801 1.095215 3.462643 2.170545 3.932582 2.871644 4.805574 5.639576 5.613063 4.599599 4.171593 7.001992 6.980795 7.582496 2.530335 4.141053 3.832477 3.146864 1.750930 0.000000 7.474198 4.348798 2.180834 3.276433 2.744433 3.419960 3.458771 1.096658 3.927120 2.168250 4.115189 3.998650 5.361503 3.622687 4.137487 5.819877 6.219475 4.802164 5.986796 2.493057 4.160851 2.401342 4.423886 3.740133 4.324924 0.000000 8.824157 4.948206 2.177484 3.259807 3.464234 3.980955 2.735190 1.096893 3.289455 2.165849 4.712482 4.964414 6.208441 4.973726 5.157234 6.325301 7.253456 6.229499 7.262639 2.475439 4.134473 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5.670553 5.403185 7.766302 7.505720 8.215504 2.491028 4.247030 4.311741 4.139525 0.000000 9.411676 3.539403 2.195578 3.263526 2.805307 3.241679 1.106435 3.493096 2.218838 3.995567 2.894867 4.756166 5.572035 5.674066 4.842090 4.103344 6.967201 7.049335 7.585976 2.534811 4.152340 3.840386 3.033252 1.769398 0.000000 7.876244 4.432941 2.190097 3.347826 2.793078 3.540159 3.488699 1.107661 3.966288 2.217366 4.152072 4.171556 5.567742 3.879651 4.471128 5.861174 6.492268 5.100364 6.273770 2.497294 4.249643 2.426815 4.526799 3.764811 4.348467 0.000000 9.115860 5.100072 2.185348 3.248484 3.484618 4.017598 2.727587 1.106913 3.233881 2.215179 4.756646 5.043994 6.309461 5.141594 5.561233 6.346767 7.408214 6.430494 7.437125 2.555761 4.144230 3.654283 4.786295 2.536456 3.756618 1.775955 0.000000 8.477360 5.273341 3.351463 2.191565 3.536737 2.800421 2.217882 3.966282 1.107426 3.489827 4.088308 4.091697 4.506041 5.268636 6.393815 5.960777 5.871198 6.480316 6.712916 4.247880 2.488946 4.536041 2.400066 2.908565 2.361759 4.969408 4.323903 0.000000 9.003416 5.969305 3.250677 2.181377 4.008460 3.494874 2.216176 3.231055 1.106986 2.723917 4.993781 4.723892 5.411315 5.573490 6.938298 6.877750 6.676816 6.809502 7.268576 4.146790 2.541047 4.803346 3.632105 2.352668 2.983624 4.320703 3.219053 1.777212 0.000000 7.837106 6.295218 3.342746 2.177713 3.958362 3.528365 3.474726 2.216361 2.789201 1.106539 5.427182 4.188041 5.169095 4.401258 6.765332 7.566988 6.129946 5.489324 6.246384 4.254743 2.485259 4.178418 4.308769 3.669062 4.529489 2.910834 2.352469 3.761926 2.528851 0.000000 6.312022 5.660641 3.265733 2.189958 3.245265 2.816171 3.994263 2.223653 3.491999 1.105552 4.770954 2.948156 4.092857 2.760913 5.823308 7.042791 4.875381 3.810969 4.736802 4.159471 2.534935 3.080352 3.848758 4.531435 4.904749 2.366134 2.985023 4.345394 3.750047 1.770775 0.000000 6.889829 2.163092 3.548288 4.203496 2.181836 2.719662 4.162928 4.693121 4.591257 4.953918 1.123039 3.149898 3.794440 3.804767 2.719223 2.856861 4.827551 4.834270 5.252656 3.792264 4.882925 2.523071 2.576318 5.176621 3.834148 4.833638 5.635760 4.602835 5.683473 5.998415 5.108630 0.000000 8.265160 2.098640 2.836056 3.831737 2.172945 2.807206 2.885905 4.292622 3.589418 4.716485 1.107803 3.938406 4.625983 4.844735 3.395722 2.543357 5.908470 6.082204 6.515339 3.035331 4.642725 3.073674 2.400839 3.822308 2.235588 4.763777 4.994601 3.509291 4.647420 5.600899 5.246066 1.787934 0.000000 4.964464 5.864828 5.249160 3.519200 4.108037 2.727713 5.265099 5.677481 4.388608 4.761749 4.415159 2.177966 1.096983 3.426655 6.383744 6.595631 2.165612 3.914570 3.413988 6.160053 3.157773 4.527818 2.319490 6.311245 5.310150 6.111893 6.607079 4.030708 5.200873 5.459383 4.690481 3.903259 4.437622 0.000000 4.957030 4.745585 3.769128 3.489837 2.864442 2.830867 4.952227 3.412277 4.839653 3.125923 3.998703 2.187838 3.431880 1.095480 4.427789 6.124729 3.920617 2.158435 3.411543 4.373154 3.921464 2.078953 3.837583 5.747594 5.518963 2.991929 4.462072 5.455076 5.516273 4.098173 2.398468 3.932809 4.852909 4.346472 0.000000 7.791090 2.131123 3.438584 5.214045 2.799826 4.185875 4.821932 4.086588 5.727274 5.028681 2.740641 4.532744 5.728089 4.257113 1.103200 3.399555 6.527454 5.267436 6.309393 3.053627 6.144232 2.134619 4.760821 5.455621 4.907732 3.580646 4.882415 6.275516 6.588731 6.053606 5.010182 3.053181 3.770179 6.257193 3.601675 0.000000 7.719998 2.175080 4.627598 6.080066 3.599978 4.730455 5.740502 5.555999 6.556627 6.274511 2.799831 4.887811 5.752455 4.809916 1.120474 2.799277 6.443095 5.606719 6.360632 4.330366 6.896879 3.199481 4.979236 6.521408 5.523465 5.212573 6.421829 6.837580 7.556812 7.355249 6.237780 2.573519 3.738609 6.170196 4.509557 1.798213 0.000000 9.246038 2.118474 4.533678 6.611949 4.086692 5.541136 5.676317 5.461372 6.828353 6.563703 3.419006 6.037211 7.100280 5.927430 1.104788 2.645014 7.931553 6.888567 7.818333 3.835520 7.588117 3.742391 5.868646 6.194015 5.477772 5.064310 6.084170 7.254000 7.712350 7.549054 6.689651 3.745259 4.205773 7.479485 5.360160 1.782186 1.801249 0.000000 10.468483 2.122225 4.922957 6.977482 4.631006 5.938892 5.466803 6.279437 6.729392 7.330333 3.407788 6.776407 7.621766 7.143495 2.666055 1.105178 8.658065 8.235033 8.915936 4.220574 7.943093 4.856835 5.850146 5.933583 4.835731 6.286232 6.774378 6.871467 7.641547 8.243998 7.741939 3.854177 3.567231 7.660754 6.799451 3.648530 3.131990 2.388731 0.000000 9.320518 2.180467 5.090593 6.564308 4.306446 5.279000 5.550098 6.490859 6.486199 7.204557 2.805262 5.903097 6.483725 6.423612 2.788343 1.120332 7.439228 7.385629 7.831816 4.745841 7.374111 4.604690 4.989700 6.286721 4.844431 6.568788 7.194736 6.423750 7.523241 8.193255 7.516996 2.757431 2.927440 6.442902 6.345022 3.821225 2.683324 3.079610 1.797941 0.000000 10.118467 2.123013 4.302853 5.994222 4.020044 5.038607 4.395755 5.828121 5.523697 6.652954 2.682903 6.075280 6.766910 6.773619 3.396434 1.104729 7.947136 7.952436 8.459852 3.883454 6.882261 4.629378 4.688487 4.955661 3.535691 6.134630 6.323848 5.457702 6.457216 7.503391 7.211864 3.228789 2.294684 6.586014 6.612864 4.230662 3.817089 3.642660 1.787935 1.799984 0.000000 2.929029 7.623093 7.239270 5.482681 5.963238 4.729293 7.545027 7.382621 6.655111 6.340922 6.319577 3.468510 2.186514 3.919353 7.741384 8.401471 1.093955 3.444953 2.177394 8.111737 4.955546 5.983813 4.665004 8.576946 7.694452 7.546789 8.380512 6.435783 7.360402 6.998060 5.860347 5.568146 6.606161 2.503347 5.014494 7.507020 7.271891 8.827244 9.407332 8.065867 8.610190 0.000000 2.926265 6.791822 6.237151 5.450322 5.174388 4.777834 7.316873 5.809931 6.947153 5.211125 6.027125 3.464728 3.911644 2.185216 6.221828 8.030128 3.444142 1.094020 2.175344 6.842313 5.460794 4.419996 5.566911 8.157391 7.827616 5.330709 6.804512 7.398591 7.572308 5.982485 4.239936 5.582039 6.882447 5.008560 2.489766 5.486772 5.924926 7.115834 8.713713 7.982581 8.622606 4.344372 0.000000 0.5003245 0.1856252 0.1561032 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 237 237 238 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 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= 13861 NPrTT= 68366 LenC2= 12500 LenP2D= 40175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.96D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 238 238 238 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1175.49030623958 -1175.58273444295 -0.092428203369 -1175.87264443474 -0.289909991794 -1175.87406456778 -0.001420133037 -1175.90216676535 -0.028102197568 -1175.90297590148 -0.000809136127 -1175.90302611877 -0.000050217297 -1175.90303123365 -0.000005114878 -1175.90278866346 0.000242570192 -1175.90279257168 -0.000003908222 -1175.90279139213 0.000001179550 -1175.90279296464 -0.000001572504 -1175.90279297761 -0.000000012977 -1175.90279297835 -0.000000000739 -1175.90279297841 -0.000000000062 -1175.90279297845 -0.000000000038 -1175.90279298 16 1.171933712517e+03 -5.967827910833e+03 2.013743384881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203136 IEndB= 203136 NGot= 402653184 MDV= 402527451 LenX= 402527451 LenY= 402466494 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.57602551e-01 -3.09368613e-02 1.78490026e-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 17 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 -0.045254475 -0.012707077 -0.008224893 0.022773037 -0.020471844 -0.013963976 -0.003289200 0.006179341 -0.002982718 0.008397419 0.003059280 -0.001468012 0.005860379 0.010095962 0.005849447 -0.003727384 -0.000355721 0.005089049 0.007452230 -0.003641008 -0.001602859 0.005510629 -0.002471134 -0.003033240 -0.004983982 0.004883594 0.005131132 -0.009619157 0.004422156 0.000189625 -0.010863018 0.018252643 0.004329332 0.035479012 0.004373853 -0.001228422 -0.005931681 -0.000003879 0.004097334 -0.011661788 -0.000405401 -0.009519010 0.012745034 0.000635583 -0.006875440 0.007675787 0.007943930 -0.001570035 -0.008026736 0.001764960 0.012258031 -0.003218574 -0.002701338 -0.012289848 0.029354822 0.007412505 0.005044009 0.003307997 -0.007812835 0.000734146 -0.006497198 0.001118134 0.003110329 -0.004865999 -0.003147097 -0.006964126 0.002513747 0.001538461 0.007058278 0.005583084 0.001257024 -0.004186894 0.004108107 -0.005715209 0.002666687 -0.000333967 -0.005629863 -0.005678878 0.006227407 0.002122552 -0.002640630 -0.002992759 -0.000370416 0.007151665 -0.001656010 0.006893232 -0.000612692 -0.001062075 0.006683866 0.002567001 -0.007867080 -0.000696211 -0.001257971 -0.014179349 -0.008252242 0.005252431 0.004661825 0.002897348 0.005022031 0.003094678 0.001318524 0.005370782 0.007108997 -0.000634539 -0.002469044 -0.003693738 0.005869001 -0.002019566 -0.012801195 -0.006500905 0.001498487 0.004889977 -0.004119452 0.001035021 0.002943303 -0.002947344 -0.004266546 -0.008338987 -0.010947825 0.005555142 0.000805732 0.003633094 0.005541050 -0.005589829 -0.000891212 0.002721232 -0.004039024 -0.001932494 -0.004417438 0.045254475 0.008627257 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1175.92120887280 -1175.92125345113 -0.000044578335 -1175.92125364528 -0.000000194146 -1175.92115257419 0.000101071088 -1175.92115530454 -0.000002730348 -1175.92115507953 0.000000225007 -1175.92115536468 -0.000000285149 -1175.92115537010 -0.000000005421 -1175.92115537053 -0.000000000426 -1175.92115537054 -0.000000000014 -1175.92115537055 -0.000000000008 -1175.92115537 11 1.170730557686e+03 -5.909954097065e+03 1.985508797596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203136 IEndB= 203136 NGot= 402653184 MDV= 402527451 LenX= 402527451 LenY= 402466494 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.698154 -13.986869 -9.963668 -9.918777 -9.918410 -9.918392 -9.913493 -9.913313 -9.913213 -9.908575 -9.907665 -9.905379 -9.898714 -9.895483 -9.887232 -9.887066 -9.885092 -9.884652 -9.883948 -9.177177 -7.002861 -6.989236 -6.988944 -0.832958 -0.806567 -0.779119 -0.755230 -0.696620 -0.688185 -0.685506 -0.660304 -0.649581 -0.633887 -0.612367 -0.565785 -0.552133 -0.540619 -0.537290 -0.519996 -0.504040 -0.464416 -0.443393 -0.437948 -0.427625 -0.419722 -0.418396 -0.406777 -0.403944 -0.400685 -0.384680 -0.382498 -0.360135 -0.357182 -0.349762 -0.342785 -0.337877 -0.335814 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-0.02592 -0.02452 0.09754 -0.00050 -0.04626 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 0.74383 1.22403 0.97453 1.01046 1.08659 0.92792 1.78353 1.80134 1.80273 0.22886 0.22801 0.22736 0.67801 0.89905 0.92250 0.60247 0.96256 0.96366 1.15939 0.83093 0.83105 0.73487 1.03949 1.02408 0.94671 0.21445 0.20057 0.09920 1.17432 0.81405 0.72024 0.60133 0.88708 0.86815 0.85864 0.10241 0.01517 0.02163 1.17437 0.81402 0.72279 0.59819 0.88689 0.84385 0.86654 0.11283 0.06851 0.02834 1.17433 0.81393 0.72084 0.59696 0.86842 0.86075 0.88579 0.04031 0.05483 0.07939 1.17431 0.81390 0.71582 0.67896 0.85409 0.86442 0.90489 0.04543 0.04570 0.16587 1.17430 0.81420 0.72146 0.63785 0.88045 0.88594 0.88603 0.16680 0.18089 0.14730 1.17431 0.81418 0.72150 0.63867 0.87353 0.88858 0.88588 0.15557 0.18281 0.16829 1.17432 0.81419 0.72245 0.63153 0.85147 0.89814 0.89842 0.08203 0.21421 0.20059 1.17429 0.81420 0.72063 0.64423 0.88649 0.90482 0.86364 0.17691 0.18703 0.09967 1.17436 0.81408 0.72876 0.67475 0.87058 0.87347 0.87793 0.17372 0.14468 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0.26189 0.51211 0.23624 0.51228 0.23629 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 Cl 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 -0.067437 -0.080749 -0.063020 -0.116333 -0.095544 -0.263393 -0.495234 -0.503338 -0.487359 -0.471913 -0.475997 0.535750 -0.457231 -0.397304 -0.624675 -0.616489 -0.212693 -0.238196 -0.116377 0.237571 0.218153 0.220040 0.202513 0.201803 0.219531 0.212277 0.211069 0.213575 0.212495 0.204435 0.234317 0.201655 0.215328 0.237718 0.231046 0.227309 0.192101 0.219015 0.220512 0.188006 0.223991 0.251646 0.251426 0.00000 9.74800134e-01 4.03048315e-02 2.52273077e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4777 0.1024 0.6412 2.5614 -139.1946 -121.3945 -115.5744 -3.6055 -0.7478 1.1238 -13.8068 3.9933 9.8134 -3.6055 -0.7478 1.1238 162.0350 21.0545 14.3874 52.3117 13.0840 21.8949 13.2669 3.8387 0.0579 -3.2507 -6873.0095 -2239.4629 -833.4482 -126.5260 -98.4721 -82.8049 -6.0183 -53.7133 6.2697 -1427.6306 -1140.8027 -536.5430 -7.9768 -30.4744 -18.0227 0 -1175.9211554 6.437E-9 1.72E-5 -10.2649942,2.9689441,7.2960501,-2.6805812,-0.5559887,0.8355493 C01 [X(C17H24Cl1N1)] 0.9748001 0.0403048 0.2522731 @ 0.000038388 0.000003115 0.000013348 -0.000000305 0.000078189 0.000002114 -0.000007409 -0.000002748 0.000010932 -0.000013802 -0.000040091 -0.000016646 0.000004235 0.000002314 -0.000007405 0.000006631 0.000048902 0.000007331 -0.000002327 0.000005242 -0.000016740 0.000001791 0.000005539 -0.000017810 0.000016014 0.000010201 0.000003804 -0.000004866 -0.000003481 0.000000464 0.000022987 -0.000021899 -0.000021564 0.000007259 -0.000006694 0.000033329 0.000019554 -0.000001632 -0.000004005 -0.000008178 -0.000008715 -0.000022058 -0.000014480 -0.000034035 -0.000025856 0.000023540 -0.000046601 0.000043009 0.000008666 -0.000000122 -0.000008576 0.000037230 0.000005461 0.000004079 -0.000087728 -0.000021173 0.000011226 0.000003848 -0.000000911 -0.000005354 -0.000004306 0.000003660 -0.000004508 -0.000013912 -0.000003411 -0.000012114 0.000000354 0.000003116 0.000010076 0.000006896 0.000003560 -0.000007372 0.000005429 -0.000001855 -0.000000519 -0.000002522 -0.000015250 -0.000004050 0.000000640 -0.000002757 -0.000007674 -0.000001073 0.000006049 0.000000009 -0.000004608 0.000006933 -0.000014129 -0.000006203 0.000006151 -0.000004263 -0.000011960 -0.000003018 -0.000012421 -0.000022584 -0.000002668 0.000018541 0.000005914 0.000012568 0.000005668 -0.000002919 0.000006386 0.000006279 0.000002505 -0.000002734 -0.000003335 -0.000002074 0.000000722 0.000012472 0.000000140 -0.000005165 0.000019233 0.000010247 -0.000000403 0.000006404 0.000005672 0.000007835 -0.000003276 -0.000008899 0.000004592 0.000000603 -0.000000948 0.000011694 0.000000093 -0.000001476 0.000003445 0.000013710 -0.000005363 -0.000010312 -0.000003047 253.64159999999987 AuxInfo=1/0/N:15,16,7,8,9,10,13,14,17,18,11,3,4,12,19,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3/rA:43ClNCCCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s2s5;s6;s12;s12;s2;s2;s13;s14;s1s17s18;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000040536 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H24ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.64159999999987 0 1 AuxInfo=1/0/N:15,16,7,8,9,10,13,14,17,18,11,3,4,12,19,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3/rA:43ClNCCCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s2s5;s6;s12;s12;s2;s2;s13;s14;s1s17s18;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10588.inp" -scrdir="/scratch/" chk=000040536-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 000040536 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 35 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 34.9688527 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000128 0.000038 0.081775 0.026125 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.298382e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1577.7935902986 246 564 246 75 75 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 0 253.64159999999987 AuxInfo=1/0/N:15,16,7,8,9,10,13,14,17,18,11,3,4,12,19,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3/rA:43ClNCCCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s2s5;s6;s12;s12;s2;s2;s13;s14;s1s17s18;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.644044 0.000000 8.315476 3.097291 0.000000 6.911539 4.990156 2.608007 0.000000 7.058985 2.539155 1.555560 2.551486 0.000000 6.190916 3.905191 2.551333 1.573429 1.570390 0.000000 9.063886 3.915277 1.552116 2.545862 2.560722 2.919169 0.000000 8.098499 4.412070 1.551303 2.544935 2.516441 3.050825 2.521838 0.000000 8.362857 5.003892 2.547751 1.552439 3.044146 2.526876 1.566547 2.921905 0.000000 7.171987 5.317506 2.548344 1.550234 2.918455 2.576325 3.012134 1.568144 2.523939 0.000000 7.627554 1.482692 2.598305 3.793671 1.546798 2.559775 3.222445 3.917391 3.936723 4.426161 0.000000 4.664510 4.732528 3.832870 2.578383 2.619308 1.528021 4.422620 3.994418 3.885845 3.257104 3.453714 0.000000 4.109622 5.709864 5.064255 3.437168 3.832005 2.543211 5.382851 5.307175 4.607288 4.390160 4.339467 1.420476 0.000000 4.112927 5.087667 4.253751 3.410429 3.125961 2.595095 5.203591 4.071046 4.843171 3.463191 4.099057 1.420639 2.429154 0.000000 8.267154 1.476833 3.839049 5.670368 3.125462 4.506452 5.004843 4.799597 6.001299 5.731659 2.473028 4.950237 5.995889 4.906118 0.000000 9.632296 1.477286 4.319377 6.114218 3.830869 5.002918 4.781342 5.750185 5.903206 6.628936 2.455052 5.846064 6.613449 6.348084 2.441273 0.000000 2.798887 6.784567 6.302094 4.668202 5.026003 3.859374 6.743058 6.387349 5.944868 5.404544 5.512371 2.477287 1.412293 2.825417 6.844482 7.684323 0.000000 2.798618 6.263236 5.663070 4.646710 4.503413 3.892110 6.598533 5.391311 6.130497 4.672753 5.321922 2.473544 2.817635 1.413274 5.901202 7.454047 2.455615 0.000000 1.828050 7.004082 6.528754 5.143589 5.273865 4.363025 7.241188 6.398991 6.576307 5.498990 5.906506 2.836468 2.423337 2.428077 6.783363 8.041396 1.407270 1.406621 0.000000 9.063379 2.662381 1.105848 3.713685 2.174936 3.501413 2.190368 2.200375 3.512952 3.519343 2.738289 4.702598 5.956938 4.986286 3.366204 3.828533 7.159974 6.365336 7.310598 0.000000 6.531668 5.953570 3.715532 1.107589 3.510130 2.199097 3.513316 3.513435 2.193700 2.191503 4.656354 2.698175 3.157006 3.595936 6.601021 7.025657 4.264271 4.600403 4.857160 4.821123 0.000000 6.608449 2.763206 2.153771 3.149929 1.108159 2.192498 3.484663 2.610202 3.940232 3.088723 2.159748 2.649345 3.991829 2.615269 2.781486 4.191404 4.962631 3.926620 4.912715 2.538747 4.028804 0.000000 6.577397 4.005168 3.123392 2.155187 2.184664 1.111504 3.049462 3.925643 2.584822 3.485480 2.539221 2.129888 2.579598 3.437933 4.840850 4.820987 3.984564 4.591632 4.785378 3.991469 2.556795 3.021368 0.000000 10.025924 4.606878 2.181815 3.340510 3.513031 3.961551 1.106494 2.790492 2.213445 3.476678 4.167523 5.431158 6.423253 6.109780 5.670553 5.403185 7.766302 7.505720 8.215504 2.491028 4.247030 4.311740 4.139524 0.000000 9.411675 3.539402 2.195578 3.263525 2.805307 3.241678 1.106435 3.493096 2.218839 3.995567 2.894867 4.756166 5.572035 5.674066 4.842089 4.103344 6.967201 7.049334 7.585976 2.534812 4.152340 3.840386 3.033252 1.769398 0.000000 7.876244 4.432942 2.190098 3.347826 2.793079 3.540160 3.488699 1.107661 3.966288 2.217366 4.152072 4.171557 5.567743 3.879651 4.471129 5.861175 6.492268 5.100364 6.273770 2.497295 4.249643 2.426816 4.526799 3.764811 4.348468 0.000000 9.115859 5.100072 2.185349 3.248483 3.484618 4.017598 2.727587 1.106913 3.233881 2.215179 4.756646 5.043994 6.309461 5.141593 5.561233 6.346767 7.408215 6.430494 7.437125 2.555761 4.144230 3.654283 4.786295 2.536456 3.756619 1.775955 0.000000 8.477360 5.273341 3.351463 2.191566 3.536738 2.800421 2.217883 3.966283 1.107426 3.489827 4.088308 4.091698 4.506041 5.268636 6.393815 5.960777 5.871198 6.480317 6.712917 4.247881 2.488946 4.536041 2.400066 2.908565 2.361759 4.969409 4.323904 0.000000 9.003415 5.969305 3.250677 2.181376 4.008459 3.494874 2.216176 3.231055 1.106985 2.723917 4.993780 4.723892 5.411315 5.573489 6.938297 6.877750 6.676816 6.809501 7.268576 4.146790 2.541047 4.803345 3.632104 2.352668 2.983623 4.320703 3.219053 1.777212 0.000000 7.837105 6.295218 3.342747 2.177714 3.958362 3.528366 3.474726 2.216361 2.789201 1.106539 5.427182 4.188041 5.169096 4.401258 6.765332 7.566988 6.129947 5.489324 6.246385 4.254743 2.485259 4.178418 4.308769 3.669062 4.529489 2.910834 2.352469 3.761927 2.528851 0.000000 6.312021 5.660641 3.265734 2.189958 3.245265 2.816172 3.994262 2.223653 3.491999 1.105552 4.770954 2.948156 4.092857 2.760913 5.823307 7.042791 4.875382 3.810969 4.736802 4.159472 2.534935 3.080351 3.848758 4.531435 4.904749 2.366133 2.985023 4.345395 3.750047 1.770775 0.000000 6.889828 2.163093 3.548288 4.203496 2.181836 2.719663 4.162928 4.693121 4.591258 4.953919 1.123039 3.149899 3.794441 3.804767 2.719223 2.856861 4.827551 4.834270 5.252656 3.792265 4.882926 2.523071 2.576318 5.176621 3.834147 4.833639 5.635761 4.602836 5.683473 5.998416 5.108630 0.000000 8.265160 2.098639 2.836055 3.831736 2.172945 2.807206 2.885905 4.292621 3.589418 4.716485 1.107803 3.938406 4.625983 4.844735 3.395722 2.543357 5.908471 6.082204 6.515340 3.035331 4.642726 3.073674 2.400840 3.822307 2.235588 4.763777 4.994601 3.509291 4.647419 5.600899 5.246066 1.787935 0.000000 4.964463 5.864829 5.249161 3.519200 4.108037 2.727713 5.265100 5.677481 4.388609 4.761749 4.415160 2.177966 1.096983 3.426655 6.383744 6.595631 2.165612 3.914570 3.413988 6.160054 3.157773 4.527818 2.319490 6.311245 5.310149 6.111893 6.607079 4.030709 5.200873 5.459383 4.690481 3.903259 4.437623 0.000000 4.957030 4.745585 3.769128 3.489836 2.864441 2.830867 4.952226 3.412277 4.839652 3.125923 3.998702 2.187838 3.431880 1.095480 4.427789 6.124730 3.920618 2.158435 3.411543 4.373154 3.921463 2.078953 3.837582 5.747593 5.518962 2.991929 4.462071 5.455076 5.516272 4.098173 2.398467 3.932809 4.852909 4.346471 0.000000 7.791090 2.131123 3.438583 5.214044 2.799826 4.185875 4.821931 4.086588 5.727274 5.028682 2.740641 4.532745 5.728089 4.257113 1.103200 3.399555 6.527455 5.267436 6.309393 3.053627 6.144232 2.134619 4.760821 5.455621 4.907731 3.580647 4.882414 6.275517 6.588731 6.053606 5.010182 3.053181 3.770179 6.257193 3.601676 0.000000 7.719998 2.175081 4.627597 6.080066 3.599978 4.730455 5.740502 5.555998 6.556627 6.274511 2.799832 4.887812 5.752456 4.809916 1.120474 2.799277 6.443096 5.606719 6.360633 4.330366 6.896880 3.199482 4.979236 6.521407 5.523464 5.212574 6.421829 6.837580 7.556812 7.355249 6.237780 2.573519 3.738610 6.170197 4.509557 1.798213 0.000000 9.246038 2.118474 4.533678 6.611948 4.086692 5.541136 5.676316 5.461372 6.828353 6.563703 3.419005 6.037211 7.100280 5.927429 1.104788 2.645014 7.931554 6.888566 7.818333 3.835519 7.588117 3.742391 5.868645 6.194015 5.477772 5.064311 6.084169 7.254000 7.712349 7.549054 6.689650 3.745259 4.205773 7.479485 5.360160 1.782185 1.801249 0.000000 10.468482 2.122225 4.922957 6.977482 4.631006 5.938891 5.466803 6.279437 6.729393 7.330333 3.407787 6.776407 7.621766 7.143495 2.666055 1.105178 8.658065 8.235032 8.915936 4.220574 7.943093 4.856835 5.850146 5.933583 4.835731 6.286232 6.774378 6.871467 7.641547 8.243998 7.741939 3.854177 3.567231 7.660754 6.799451 3.648530 3.131989 2.388731 0.000000 9.320519 2.180468 5.090593 6.564308 4.306446 5.279000 5.550098 6.490860 6.486200 7.204558 2.805263 5.903098 6.483725 6.423613 2.788343 1.120332 7.439229 7.385629 7.831817 4.745841 7.374112 4.604690 4.989701 6.286721 4.844431 6.568789 7.194737 6.423750 7.523241 8.193256 7.516996 2.757431 2.927441 6.442902 6.345023 3.821225 2.683324 3.079611 1.797941 0.000000 10.118467 2.123013 4.302852 5.994221 4.020044 5.038607 4.395755 5.828121 5.523697 6.652954 2.682903 6.075281 6.766910 6.773619 3.396434 1.104729 7.947136 7.952436 8.459852 3.883454 6.882261 4.629378 4.688487 4.955660 3.535690 6.134631 6.323849 5.457701 6.457216 7.503391 7.211864 3.228790 2.294683 6.586014 6.612864 4.230662 3.817090 3.642660 1.787935 1.799984 0.000000 2.929030 7.623093 7.239270 5.482681 5.963238 4.729293 7.545027 7.382621 6.655111 6.340921 6.319577 3.468509 2.186513 3.919352 7.741383 8.401471 1.093954 3.444953 2.177394 8.111737 4.955546 5.983813 4.665003 8.576945 7.694451 7.546789 8.380512 6.435784 7.360401 6.998060 5.860346 5.568146 6.606161 2.503346 5.014494 7.507021 7.271892 8.827244 9.407332 8.065868 8.610190 0.000000 2.926264 6.791823 6.237151 5.450322 5.174389 4.777834 7.316873 5.809931 6.947154 5.211125 6.027125 3.464728 3.911645 2.185217 6.221828 8.030128 3.444142 1.094021 2.175344 6.842313 5.460794 4.419997 5.566911 8.157391 7.827616 5.330709 6.804512 7.398592 7.572308 5.982484 4.239936 5.582040 6.882448 5.008560 2.489767 5.486772 5.924927 7.115834 8.713713 7.982582 8.622607 4.344372 0.000000 C17H24ClN 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 0 253.64159999999987 AuxInfo=1/0/N:15,16,7,8,9,10,13,14,17,18,11,3,4,12,19,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3/rA:43ClNCCCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s2s5;s6;s12;s12;s2;s2;s13;s14;s1s17s18;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5003245 0.1856252 0.1561032 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= 13861 NPrTT= 68366 LenC2= 12500 LenP2D= 40175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.96D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 238 238 238 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1175.54893949354 -1175.63024807677 -0.081308583230 -1175.89498765897 -0.264739582201 -1175.89150129111 0.003486367867 -1175.91847983896 -0.026978547855 -1175.92122729415 -0.002747455186 -1175.92128615429 -0.000058860142 -1175.92129409976 -0.000007945474 -1175.92116621628 0.000127883481 -1175.92116635612 -0.000000139841 -1175.92116671687 -0.000000360743 -1175.92116710174 -0.000000384873 -1175.92116711987 -0.000000018133 -1175.92116712111 -0.000000001233 -1175.92116712118 -0.000000000073 -1175.92116712120 -0.000000000018 -1175.92116712 16 1.170730496898e+03 -5.909954112624e+03 1.985508858306e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469256299. IVT= 204040 IEndB= 204040 NGot= 4160749568 MDV= 3699027758 LenX= 3699027758 LenY= 3698966801 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= 30381 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= 4160748888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469064776. 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= 30381 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= 1.28D-14 1.00D-09 XBig12= 3.26D+02 1.05D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 5.58D+01 1.55D+00. 129 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 5.01D-01 1.14D-01. 129 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 4.59D-04 3.20D-03. 65 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 5.72D-08 2.47D-05. 4 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 5.24D-12 2.47D-07. 1 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 2.51D-15 6.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 586 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.152 -14.234 161.605 -2.246 5.253 168.456 391.156 -34.133 241.528 -3.941 17.942 330.193 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3143.800S Sun May 7 04:00:58 2017 -100.69816 -13.98686 -9.96367 -9.91878 -9.91841 -9.91839 -9.91349 -9.91331 -9.91321 -9.90857 -9.90766 -9.90538 -9.89872 -9.89548 -9.88724 -9.88707 -9.88509 -9.88465 -9.88395 -9.17718 -7.00286 -6.98924 -6.98895 -0.83295 -0.80657 -0.77912 -0.75523 -0.69662 -0.68818 -0.68551 -0.66031 -0.64958 -0.63389 -0.61236 -0.56578 -0.55213 -0.54062 -0.53729 -0.52000 -0.50404 -0.46442 -0.44339 -0.43795 -0.42763 -0.41972 -0.41840 -0.40678 -0.40394 -0.40069 -0.38468 -0.38250 -0.36014 -0.35718 -0.34976 -0.34279 -0.33788 -0.33581 -0.32949 -0.32441 -0.32140 -0.31834 -0.31346 -0.31233 -0.30872 -0.30258 -0.29517 -0.27922 -0.27426 -0.26444 -0.24643 -0.24470 -0.24173 -0.23440 -0.21054 -0.15830 -0.04818 -0.04243 -0.01122 0.06688 0.07393 0.08035 0.08349 0.09396 0.09997 0.10634 0.10998 0.11285 0.11914 0.12057 0.12261 0.12790 0.13627 0.13988 0.14335 0.14820 0.15492 0.15945 0.16216 0.16564 0.17236 0.17799 0.17969 0.18510 0.18927 0.18969 0.19908 0.20239 0.20561 0.21527 0.22324 0.22475 0.22816 0.23622 0.24461 0.24974 0.25968 0.26556 0.26599 0.27628 0.28655 0.28926 0.29152 0.29871 0.30370 0.30529 0.31634 0.32520 0.32956 0.33183 0.33601 0.34460 0.34667 0.35449 0.35519 0.36572 0.36992 0.37394 0.37747 0.38692 0.39132 0.39557 0.40427 0.40911 0.41004 0.42489 0.42855 0.44129 0.44568 0.45529 0.46628 0.47230 0.48336 0.49062 0.49296 0.50037 0.51011 0.52067 0.52318 0.53724 0.55065 0.55960 0.57297 0.59631 0.61123 0.61728 0.62850 0.63323 0.64126 0.65394 0.66663 0.68747 0.69721 0.70652 0.72506 0.75993 0.77125 0.80082 0.80827 0.83918 0.86425 0.86907 0.89923 0.90565 0.91897 0.92391 0.95002 0.95766 0.96579 0.96689 0.98597 0.99926 1.02333 1.03355 1.04446 1.05172 1.06392 1.07874 1.08275 1.10125 1.11059 1.11454 1.13214 1.13723 1.14361 1.15626 1.16485 1.18491 1.20013 1.22611 1.22762 1.23681 1.24713 1.27236 1.28801 1.30701 1.35826 1.39531 1.44792 1.47220 1.49547 1.55672 1.57936 1.69796 5.87974 5.91061 5.91555 8.81163 22.32035 22.46841 22.53001 22.54512 22.56817 22.59550 22.60310 22.62438 22.63711 22.65655 22.67031 22.68974 22.69813 22.72670 22.75316 22.75442 22.78825 31.53817 217.71319 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 Cl 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 -0.067437 -0.080757 -0.063064 -0.116318 -0.095330 -0.263527 -0.495366 -0.503294 -0.487308 -0.471918 -0.475944 0.535759 -0.457246 -0.397288 -0.624672 -0.616472 -0.212685 -0.238190 -0.116401 0.237576 0.218150 0.219985 0.202522 0.201832 0.219573 0.212267 0.211049 0.213571 0.212495 0.204431 0.234313 0.201623 0.215321 0.237728 0.231040 0.227305 0.192095 0.219016 0.220507 0.187993 0.223980 0.251652 0.251432 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 Cl N C C C C C C C C C C C C C C C C C -0.067437 -0.080757 0.174513 0.101831 0.124655 -0.061005 -0.073961 -0.079978 -0.061242 -0.033174 -0.059001 0.535759 -0.219517 -0.166248 0.013744 0.016009 0.038967 0.013242 -0.116401 0.00000 9.80140176e-01 -2.60545673e-02 -2.32753936e-01 2.46152265e+02 -1.42338273e+01 1.61604831e+02 -2.24646850e+00 5.25286063e+00 1.68456074e+02 -13.7075 -5.6086 -0.0018 -0.0016 -0.0012 5.0101 17.2736 19.3530 35.6042 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 13.6136 18.6699 35.2960 56.7932 72.1264 99.4003 145.5771 155.3465 191.0529 207.6380 216.6993 227.8197 244.7896 263.2713 297.8473 307.7238 318.0943 368.8072 382.1345 391.7639 413.7026 430.6388 454.9576 478.5059 524.7272 539.9424 578.4718 626.9748 631.1379 673.4167 719.3231 767.6794 783.5702 792.4781 807.4570 815.8428 828.2408 829.3214 852.4512 872.7070 886.1807 930.6294 938.0079 948.1663 963.1432 964.4244 997.7863 1000.9997 1026.1142 1032.4040 1047.4946 1055.8250 1063.9213 1074.1942 1076.5712 1086.8758 1098.7598 1107.8123 1109.2640 1133.4647 1149.3706 1164.4412 1178.0118 1185.2901 1195.9429 1206.4588 1227.0067 1231.5763 1238.1333 1259.5797 1269.3133 1277.2582 1281.5577 1294.5249 1306.9138 1313.1089 1319.2592 1323.7468 1329.2879 1338.5948 1355.1854 1360.6093 1367.1443 1381.4508 1401.3506 1417.7388 1441.5382 1459.9147 1462.1040 1467.2126 1471.1334 1473.5343 1475.7699 1477.3020 1484.4505 1486.6640 1496.7370 1583.3796 1596.6215 2824.6489 2846.6917 2861.4573 2943.5652 2971.7217 2973.9421 2977.3534 2988.9130 2992.9600 3009.3276 3011.0610 3015.9687 3019.3601 3022.9317 3026.6798 3031.0706 3046.2343 3053.4946 3074.7036 3082.2997 3123.1776 3134.6268 3164.1552 3167.5481 3.2460 2.9769 3.8225 3.6132 4.1478 3.4955 3.6703 4.1223 1.5283 3.1347 2.1246 1.2252 2.3186 2.5624 2.7437 2.9216 3.8293 2.1347 2.5139 2.8683 2.9111 4.8042 2.4314 3.7999 3.3421 3.0644 3.8429 6.7146 6.3267 4.8704 3.7623 2.4836 2.7188 1.6782 1.6570 1.8724 1.9998 1.6465 2.2740 2.4151 2.2354 3.0773 1.6036 1.4495 2.5312 1.4711 3.8111 2.1664 2.3113 1.5604 2.1382 2.1160 1.9558 2.6190 1.8544 1.3550 1.5788 1.8950 1.4281 1.3915 1.1103 1.6620 1.5541 1.1622 1.3977 2.1592 1.1414 1.2410 1.4117 2.3049 1.5431 1.5476 1.6153 1.4261 1.5311 1.2963 1.4801 1.4708 1.6594 1.4725 1.4981 1.4582 1.4260 4.5760 2.0519 1.1443 1.1548 1.0488 1.0798 1.0708 1.0838 1.0972 2.2558 1.0542 1.0674 1.0777 1.0906 7.1432 6.3310 1.0702 1.0571 1.0574 1.0829 1.0601 1.0591 1.0815 1.0653 1.0640 1.0870 1.0808 1.0719 1.1023 1.1021 1.0722 1.0861 1.1032 1.1026 1.1010 1.1003 1.0895 1.0883 1.0951 1.0960 0.0004 0.0006 0.0028 0.0069 0.0127 0.0203 0.0458 0.0586 0.0329 0.0796 0.0588 0.0375 0.0819 0.1046 0.1434 0.1630 0.2283 0.1711 0.2163 0.2594 0.2936 0.5249 0.2965 0.5126 0.5422 0.5264 0.7577 1.5552 1.4848 1.3013 1.1470 0.8624 0.9835 0.6209 0.6365 0.7343 0.8082 0.6672 0.9736 1.0837 1.0343 1.5703 0.8313 0.7678 1.3834 0.8062 2.2355 1.2790 1.4338 0.9799 1.3823 1.3898 1.3044 1.7805 1.2663 0.9431 1.1230 1.3703 1.0354 1.0533 0.8642 1.3277 1.2706 0.9620 1.1778 1.8517 1.0125 1.1090 1.2750 2.1546 1.4648 1.4876 1.5631 1.4080 1.5408 1.3169 1.5178 1.5185 1.7276 1.5545 1.6210 1.5904 1.5703 5.1452 2.3741 1.3552 1.4138 1.3170 1.3601 1.3581 1.3820 1.4036 2.8945 1.3555 1.3859 1.4034 1.4395 10.5514 9.5088 5.0307 5.0474 5.1010 5.5283 5.5157 5.5189 5.6483 5.6072 5.6157 5.8001 5.7734 5.7448 5.9206 5.9338 5.7871 5.8793 6.0314 6.0571 6.1327 6.1588 6.2613 6.3005 6.4599 6.4790 0.3071 0.2939 0.1014 0.2021 0.2930 0.2842 0.0588 0.2334 0.2877 0.4289 0.0769 0.2344 0.3186 0.4908 4.3346 0.5885 1.4457 7.2671 1.5362 2.1250 0.0014 8.9592 2.3198 1.8383 14.3890 12.2891 5.8236 1.2274 1.4045 9.3352 2.6725 11.1522 3.6552 10.0217 0.9753 62.5361 5.3433 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