Gaussian 09 GINC-KIMIK2065 CBGUSER 000272849 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 332.2911999999998 0 1 AuxInfo=1/0/N:12,25,19,23,24,16,17,21,22,13,14,9,11,18,20,10,15,8,7,6,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:45SO1O1NNCCC3CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s5s6;s2s4s7;s4;s6;s1s9;s7;s10;s10;s3s5;s13;s14;s15;s16s17;s18;s20;s20;s21;s22;s23s24;s9;s9;s11;s11;s12;s12;s12;s5;s13;s14;s16;s17;s18;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12950.inp" -scrdir="/scratch/" chk=000272849.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000272849 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 18 19 20 20 21 21 22 22 23 23 24 24 25 6 11 8 15 6 8 9 7 15 33 7 10 8 12 11 26 27 13 14 28 29 30 31 32 16 34 17 35 18 19 36 19 37 20 38 39 40 21 22 23 41 24 42 25 43 25 44 45 1.841 1.8297 1.1879 1.2145 1.4953 1.4561 1.4767 1.4581 1.406 1.0293 1.5913 1.4885 1.5884 1.5095 1.5334 1.1151 1.1135 1.4059 1.4019 1.1048 1.1043 1.0981 1.1077 1.0987 1.396 1.0897 1.3983 1.0909 1.5227 1.3996 1.089 1.3975 1.089 1.501 1.1108 1.1173 1.0886 1.4041 1.4021 1.3963 1.0906 1.3983 1.0881 1.3994 1.0897 1.3977 1.0891 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 8 7 7 15 1 1 1 4 4 7 5 5 5 6 6 8 2 2 4 4 4 4 11 11 26 6 6 13 1 1 1 9 9 28 7 7 7 30 30 31 10 10 16 10 10 17 3 3 5 13 13 19 14 14 19 15 15 15 20 20 38 16 16 17 18 18 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 8 9 9 15 33 33 4 7 10 7 10 10 6 8 12 8 12 12 4 7 7 11 26 27 26 27 27 13 14 14 9 28 29 28 29 29 30 31 32 31 32 32 16 34 34 17 35 35 5 18 18 19 36 36 19 37 37 20 38 39 38 39 39 17 40 40 21 22 22 23 41 41 24 42 42 25 43 43 25 44 44 24 45 45 96.0515 93.8158 115.3046 123.715 124.4295 116.5048 118.4458 105.0349 116.2957 107.5853 89.203 119.2653 118.247 114.2274 112.1961 114.7871 85.3505 114.3627 112.4953 130.4528 138.8033 90.7271 109.1185 108.119 109.5053 110.9552 111.9417 107.1106 118.8016 121.35 119.848 106.4015 109.364 108.7207 112.4156 112.2728 107.5958 112.1234 111.2214 111.8743 107.6806 107.528 106.1087 119.8978 120.259 119.8431 119.8966 120.108 119.9941 123.5294 122.4567 113.9854 120.2121 119.8481 119.9398 120.2471 119.7292 120.0237 113.4427 109.2383 107.7227 111.9267 109.5253 104.5244 119.8971 120.0014 120.1014 119.7999 120.3563 119.8432 119.9411 120.0479 120.0108 119.893 120.3995 119.7069 120.2236 119.7693 120.0071 120.2614 119.7422 119.9964 119.8374 120.0339 120.1285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 6 6 6 8 8 8 9 9 9 6 6 9 9 6 6 6 8 8 8 15 15 15 33 33 33 7 7 33 33 1 1 1 4 4 4 10 10 10 1 1 4 4 7 7 5 5 6 6 12 12 5 5 5 6 6 6 8 8 8 4 4 4 26 26 26 27 27 27 6 6 14 14 6 6 13 13 10 10 34 34 10 10 35 35 3 3 3 5 5 5 13 13 36 36 14 14 37 37 15 15 38 38 39 39 18 18 22 22 18 18 21 21 20 20 41 41 20 20 42 42 21 21 43 43 22 22 44 44 1 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 6 6 6 11 11 11 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 15 15 15 15 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 7 10 9 28 29 1 7 10 1 7 10 2 7 2 7 11 26 27 11 26 27 6 8 12 6 8 12 3 18 3 18 5 8 12 5 8 12 5 8 12 13 14 13 14 13 14 2 4 2 4 2 4 30 31 32 30 31 32 30 31 32 1 28 29 1 28 29 1 28 29 16 34 16 34 17 35 17 35 19 36 19 36 19 37 19 37 20 38 39 20 38 39 17 40 17 40 16 40 16 40 21 22 21 22 21 22 23 41 23 41 24 42 24 42 25 43 25 43 25 44 25 44 24 45 24 45 23 45 23 45 3.349 100.0484 -124.6849 13.0425 -108.6109 134.168 109.6163 -7.4496 -129.7782 -20.6899 -137.7558 99.9156 -173.8269 7.4631 -49.8053 131.4846 31.6878 -89.0888 154.5311 -82.1401 157.0832 40.7032 168.4177 -96.5567 33.5026 -20.7778 74.2478 -155.6929 -5.0905 176.813 -175.7302 6.1734 12.6972 -99.5767 147.8064 119.107 6.833 -105.7839 -117.6961 130.03 17.4131 -66.5747 113.1678 174.1147 -6.1428 67.6775 -112.5799 60.1745 -121.3158 174.4726 -7.0178 -71.0536 107.4561 177.8223 -61.5435 56.9221 42.9684 163.6027 -77.9318 -52.2651 68.3692 -173.1653 -26.2315 93.4579 -145.0542 92.7948 -147.5158 -26.0279 -147.6057 -27.9164 93.5716 179.3282 -0.6293 -0.4183 179.6242 -179.3321 1.0855 0.4078 -179.1747 0.1483 -179.8242 -179.8941 0.1335 -0.1276 179.9455 179.4553 -0.4715 129.2815 -105.0978 7.8808 -52.5991 73.0217 -173.9997 0.1325 -179.9362 -179.895 0.0363 -0.1432 179.9256 179.7835 -0.1478 -60.0423 120.2319 175.7845 -3.9413 60.3429 -119.3829 -179.6588 0.5213 0.0684 -179.7515 179.5145 -0.1929 -0.2112 -179.9186 0.0744 -179.9592 179.8943 -0.1392 0.2124 -179.7173 179.9218 -0.0079 -0.0741 179.7596 179.9596 -0.2068 -0.0698 -179.9032 179.8597 0.0263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 270 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 95850 LenC2= 16519 LenP2D= 51259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 9.04D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00215 0.00421 0.00560 0.00642 0.00690 0.01026 0.01181 0.01468 0.01544 0.01612 0.01663 0.02014 0.02052 0.02078 0.02083 0.02090 0.02101 0.02105 0.02106 0.02109 0.02110 0.02115 0.02116 0.02117 0.02119 0.02123 0.02133 0.02173 0.03297 0.03625 0.03711 0.04242 0.04756 0.05080 0.05274 0.05424 0.05843 0.05911 0.05958 0.06263 0.07015 0.08093 0.08462 0.08869 0.10037 0.10419 0.10874 0.11165 0.11698 0.12529 0.13760 0.15011 0.15827 0.15926 0.15977 0.15995 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16009 0.16058 0.16141 0.16163 0.17470 0.19040 0.20776 0.21993 0.22000 0.22004 0.22014 0.22563 0.22864 0.23469 0.23506 0.23623 0.24426 0.24779 0.24878 0.25025 0.26187 0.27565 0.29512 0.30172 0.31086 0.31818 0.32051 0.32277 0.32335 0.32477 0.32514 0.33139 0.33254 0.33478 0.33730 0.33809 0.33994 0.34134 0.34586 0.34725 0.34755 0.34852 0.34875 0.34920 0.34928 0.34957 0.35002 0.35046 0.35396 0.38834 0.41489 0.41619 0.41676 0.41727 0.43013 0.45143 0.45339 0.45506 0.45742 0.45896 0.45906 0.46138 0.46417 0.48889 0.89165 1.06569 RFO step: Lambda=-5.90416890D-09. 1 2 0.00063821 0.00000018 0.00000011 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 3.71104 3.60700 2.34622 2.39061 2.80208 2.69676 2.77875 2.75892 2.62602 1.95024 3.06234 2.85161 3.00113 2.89631 2.94157 2.08432 2.08436 2.68027 2.67592 2.08054 2.08076 2.08374 2.07942 2.08688 2.66525 2.07262 2.67074 2.07031 2.92973 2.67502 2.07045 2.67011 2.07071 2.87541 2.09231 2.08623 2.07036 2.68657 2.67901 2.66770 2.07336 2.67282 2.07334 2.67607 2.07127 2.67033 2.07080 2.07088 1.60310 1.65320 2.04485 2.21120 2.21295 1.99646 2.04993 1.80579 2.01995 1.91601 1.54694 2.06199 2.07446 1.96405 1.96558 1.99611 1.46086 2.00835 2.00691 2.28254 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0.00003 0.00002 -0.00036 -0.00039 -0.00033 -0.00029 -0.00032 -0.00026 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00089 0.00091 0.00088 0.00091 0.00085 0.00088 0.00006 0.00005 0.00003 0.00003 -0.00006 -0.00007 -0.00004 -0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 3.71108 3.60694 2.34621 2.39062 2.80206 2.69677 2.77874 2.75893 2.62601 1.95024 3.06236 2.85160 3.00113 2.89630 2.94161 2.08432 2.08436 2.68026 2.67592 2.08054 2.08076 2.08374 2.07942 2.08688 2.66525 2.07262 2.67074 2.07031 2.92969 2.67502 2.07045 2.67011 2.07071 2.87544 2.09231 2.08624 2.07036 2.68656 2.67900 2.66770 2.07336 2.67282 2.07334 2.67607 2.07127 2.67033 2.07080 2.07088 1.60312 1.65321 2.04492 2.21116 2.21301 1.99640 2.04994 1.80576 2.01998 1.91599 1.54694 2.06198 2.07448 1.96409 1.96555 1.99610 1.46086 2.00835 2.00690 2.28252 2.39420 1.60422 1.84950 1.91833 1.90600 1.93507 1.94546 1.90860 2.09696 2.10472 2.08083 1.85760 1.89175 1.87042 1.95163 1.95971 1.92827 1.92577 1.91037 1.92388 1.92015 1.89070 1.89261 2.10160 2.09124 2.09025 2.10045 2.07956 2.10313 2.18194 2.10897 1.99161 2.09763 2.09127 2.09429 2.09839 2.08994 2.09485 2.02288 1.87091 1.83035 1.92649 1.94174 1.86227 2.08741 2.09724 2.09854 2.09761 2.11673 2.06883 2.10717 2.08356 2.09245 2.11005 2.08483 2.08829 2.09792 2.09053 2.09470 2.09576 2.09163 2.09580 2.08664 2.09837 2.09816 0.05258 1.71167 -2.16357 0.32715 -1.77468 2.42718 1.88849 -0.13892 -2.27394 -0.48070 -2.50811 1.64005 -2.93619 0.14181 -0.68017 2.39783 0.75633 -1.33551 2.85392 -1.33547 2.85588 0.76212 3.09014 -1.57805 0.75572 -0.29213 1.32286 -2.62656 -0.12641 3.05453 -3.02085 0.16010 0.25783 -1.69532 2.58634 2.07823 0.12509 -1.87645 -2.08078 2.24926 0.24772 -0.97726 2.20409 -3.04067 0.14068 1.40465 -1.69718 0.98906 -2.08167 2.94070 -0.13003 -1.33948 1.87297 3.10909 -1.05867 1.02156 0.79548 2.91091 -1.29205 -0.85979 1.25564 -2.94732 -0.62603 1.43675 -2.66743 1.45483 -2.76558 -0.58657 -2.69771 -0.63493 1.54408 -3.11069 0.04635 -0.00831 -3.13446 3.11579 -0.01635 0.01359 -3.11854 -0.00077 -3.13908 3.12539 -0.01292 -0.00984 3.13607 3.12217 -0.01510 2.57946 -1.54393 0.43120 -0.59967 1.56013 -2.74793 0.00464 -3.13738 -3.14024 0.00093 0.00064 -3.14053 3.13790 -0.00326 -1.13313 2.00400 3.01949 -0.12657 0.95552 -2.19053 3.13948 -0.00177 0.00223 -3.13901 -3.13973 0.00725 -0.00253 -3.13874 -0.00062 3.13176 3.14062 -0.01019 0.00123 -3.13754 3.13743 -0.00134 -0.00072 3.13522 -3.13308 0.00286 0.00042 -3.13552 3.13919 0.00324 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000003 0.003278 0.000638 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.062788e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 18 19 20 20 21 21 22 22 23 23 24 24 25 6 11 8 15 6 8 9 7 15 33 7 10 8 12 11 26 27 13 14 28 29 30 31 32 16 34 17 35 18 19 36 19 37 20 38 39 40 21 22 23 41 24 42 25 43 25 44 45 1.9638 1.9087 1.2416 1.2651 1.4828 1.4271 1.4705 1.46 1.3896 1.032 1.6205 1.509 1.5881 1.5327 1.5566 1.103 1.103 1.4183 1.416 1.101 1.1011 1.1027 1.1004 1.1043 1.4104 1.0968 1.4133 1.0956 1.5503 1.4156 1.0956 1.413 1.0958 1.5216 1.1072 1.104 1.0956 1.4217 1.4177 1.4117 1.0972 1.4144 1.0972 1.4161 1.0961 1.4131 1.0958 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 8 7 7 15 1 1 1 4 4 7 5 5 5 6 6 8 2 2 4 4 4 4 11 11 26 6 6 13 1 1 1 9 9 28 7 7 7 30 30 31 10 10 16 10 10 17 3 3 5 13 13 19 14 14 19 15 15 15 20 20 38 16 16 17 18 18 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 8 9 9 15 33 33 4 7 10 7 10 10 6 8 12 8 12 12 4 7 7 11 26 27 26 27 27 13 14 14 9 28 29 28 29 29 30 31 32 31 32 32 16 34 34 17 35 35 5 18 18 19 36 36 19 37 37 20 38 39 38 39 39 17 40 40 21 22 22 23 41 41 24 42 42 25 43 43 25 44 44 24 45 45 91.8506 94.7211 117.1613 126.6922 126.7926 114.3887 117.4526 103.464 115.7344 109.7796 88.6331 118.1436 118.858 112.5316 112.6192 114.3684 83.7011 115.0701 114.9875 130.7801 137.176 91.915 105.968 109.9103 109.2062 110.872 111.4682 109.3544 120.1459 120.5929 119.2226 106.4314 108.3888 107.1662 111.8219 112.283 110.4823 110.3382 109.4558 110.23 110.0165 108.3292 108.4396 120.4127 119.8186 119.7627 120.3469 119.1499 120.501 125.014 120.8335 114.1138 120.185 119.8208 119.994 120.2292 119.7444 120.0259 115.9079 107.1912 104.8706 110.3807 111.2524 106.699 119.5995 120.1628 120.2378 120.1843 121.2806 118.5346 120.7326 119.3787 119.8887 120.8972 119.4522 119.6498 120.2017 119.779 120.0171 120.0779 119.8415 120.0804 119.5557 120.2277 120.2158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 6 6 6 8 8 8 9 9 9 6 6 9 9 6 6 6 8 8 8 15 15 15 33 33 33 7 7 33 33 1 1 1 4 4 4 10 10 10 1 1 4 4 7 7 5 5 6 6 12 12 5 5 5 6 6 6 8 8 8 4 4 4 26 26 26 27 27 27 6 6 14 14 6 6 13 13 10 10 34 34 10 10 35 35 3 3 3 5 5 5 13 13 36 36 14 14 37 37 15 15 38 38 39 39 18 18 22 22 18 18 21 21 20 20 41 41 20 20 42 42 21 21 43 43 22 22 44 1 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 6 6 6 11 11 11 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 15 15 15 15 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 4 7 10 9 28 29 1 7 10 1 7 10 2 7 2 7 11 26 27 11 26 27 6 8 12 6 8 12 3 18 3 18 5 8 12 5 8 12 5 8 12 13 14 13 14 13 14 2 4 2 4 2 4 30 31 32 30 31 32 30 31 32 1 28 29 1 28 29 1 28 29 16 34 16 34 17 35 17 35 19 36 19 36 19 37 19 37 20 38 39 20 38 39 17 40 17 40 16 40 16 40 21 22 21 22 21 22 23 41 23 41 24 42 24 42 25 43 25 43 25 44 25 44 24 45 24 45 23 45 23 3.0153 98.0736 -123.9635 18.7459 -101.6813 139.0679 108.197 -7.9633 -130.29 -27.5473 -143.7076 93.9657 -168.2296 8.1291 -38.9743 137.3844 43.3414 -76.5118 163.5261 -76.506 163.6408 43.6786 177.0558 -90.4123 43.3051 -16.7351 75.7967 -150.4859 -7.242 175.0167 -173.0803 9.1784 14.7763 -97.1322 148.1876 119.0788 7.1703 -107.5098 -119.2148 128.8767 14.1965 -55.9988 126.2782 -174.2266 8.0503 80.4721 -97.251 56.6713 -119.2717 168.489 -7.454 -76.747 107.31 178.1379 -60.6574 58.5319 45.5816 166.7862 -74.0245 -49.2588 71.9458 -168.8649 -35.8745 82.3138 -152.8362 83.3478 -158.464 -33.614 -154.5737 -36.3854 88.4646 -178.2308 2.6542 -0.4766 -179.5916 178.5239 -0.9339 0.78 -178.6778 -0.0445 -179.856 179.071 -0.7405 -0.5647 179.683 178.8857 -0.8665 147.8125 -88.4386 24.7248 -34.3419 89.4071 -157.4296 0.2664 -179.758 -179.9224 0.0532 0.0369 -179.9386 179.7885 -0.1871 -64.9744 114.7684 172.9533 -7.3039 54.6986 -125.5586 179.8756 -0.1042 0.1258 -179.854 -179.89 0.4194 -0.1431 -179.8337 -0.0351 179.4369 179.9446 -0.5834 0.0696 -179.7683 179.7596 -0.0783 -0.041 179.6342 -179.5117 0.1635 0.024 -179.6512 179.8615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.2911999999998 AuxInfo=1/0/N:12,25,19,23,24,16,17,21,22,13,14,9,11,18,20,10,15,8,7,6,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:45SO1O1NNCCC3CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s5s6;s2s4s7;s4;s6;s1s9;s7;s10;s10;s3s5;s13;s14;s15;s16s17;s18;s20;s20;s21;s22;s23s24;s9;s9;s11;s11;s12;s12;s12;s5;s13;s14;s16;s17;s18;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.382585 0.000000 5.321420 3.995323 0.000000 2.655810 2.403240 4.932819 0.000000 3.040027 3.253273 2.310482 3.262133 0.000000 1.841007 3.337077 4.448184 1.495266 2.561771 0.000000 2.918447 2.602652 2.909138 2.168399 1.458090 1.591329 0.000000 3.360081 1.187878 3.765183 1.456053 2.529651 2.155388 1.588447 0.000000 2.698753 3.189554 6.110043 1.476654 4.212775 2.510747 3.447757 2.586013 0.000000 2.694585 4.564524 5.268642 2.574400 3.672070 1.488498 2.643867 3.404773 3.494440 0.000000 1.829665 3.985138 6.168085 2.452531 3.985437 2.728956 3.708504 3.294499 1.533366 3.798747 0.000000 4.199331 3.348270 2.768843 3.170916 2.499994 2.606252 1.509462 2.576121 4.617027 2.947332 5.102064 0.000000 3.207506 5.613648 5.353792 3.848080 3.924719 2.491694 3.269751 4.443723 4.742072 1.405887 4.731030 3.326409 0.000000 3.723199 5.046738 6.348094 2.953824 4.902480 2.520393 3.676179 4.013565 3.697433 1.401930 4.375114 3.757705 2.429777 0.000000 4.407981 3.857539 1.214493 4.494466 1.406021 3.897869 2.533998 3.469560 5.495158 4.879430 5.299542 2.983416 4.956721 6.088975 0.000000 4.451717 6.834497 6.487650 4.998142 5.273955 3.777391 4.567490 5.685131 5.837521 2.425244 5.907004 4.343252 1.395981 2.799481 6.209320 0.000000 4.836659 6.380484 7.328139 4.351438 6.035922 3.797765 4.867115 5.358519 5.030839 2.423809 5.628730 4.681634 2.798627 1.398303 7.144042 2.421086 0.000000 4.986939 4.985804 2.403845 5.622778 2.456843 4.983111 3.852534 4.683532 6.381068 6.006588 5.866139 4.467636 5.937288 7.303249 1.522690 7.185479 8.347248 0.000000 5.136990 7.165929 7.392150 5.203224 6.193344 4.289258 5.233409 6.069489 5.959548 2.801046 6.290280 4.931267 2.423619 2.424236 7.198753 1.399590 1.397490 8.299165 0.000000 4.856121 4.900261 3.523567 5.611188 2.939606 5.213244 4.309062 4.741947 6.046696 6.448304 5.356662 5.286417 6.581253 7.699480 2.527885 7.915049 8.865065 1.501020 8.962249 0.000000 5.432809 4.428517 3.838180 5.647167 3.508570 5.615523 4.627530 4.611997 5.996815 6.984702 5.508189 5.615877 7.357511 8.101558 3.098703 8.729356 9.364643 2.513837 9.645041 1.404100 0.000000 4.750644 5.802194 4.727849 6.087040 3.672350 5.579255 5.029050 5.503057 6.274982 6.757045 5.273322 6.156933 6.795958 8.039539 3.611615 8.097818 9.164491 2.519150 9.192775 1.402092 2.428312 0.000000 5.864859 4.986404 5.187767 6.151686 4.557339 6.308058 5.561541 5.275772 6.178995 7.745647 5.576960 6.709365 8.229384 8.790472 4.405030 9.620611 10.104969 3.797035 10.478375 2.424465 1.396260 2.798713 0.000000 5.244499 6.237077 5.876312 6.559509 4.686803 6.279051 5.901642 6.070453 6.451294 7.544938 5.348679 7.169722 7.736299 8.736848 4.780581 9.056619 9.923743 3.801755 10.068347 2.423936 2.797727 1.398339 2.420445 0.000000 5.781163 5.876264 6.070152 6.590954 5.062466 6.616132 6.137809 5.970812 6.405591 8.006814 5.500705 7.415562 8.404259 9.092147 5.105035 9.773675 10.370953 4.302506 10.678438 2.801515 2.423874 2.424657 1.399444 1.397740 0.000000 3.215566 4.079181 6.994212 2.109023 5.106305 2.994832 4.191524 3.446725 1.115053 3.535882 2.194886 5.175249 4.826296 3.353316 6.428892 5.716562 4.548374 7.367761 5.603691 7.098871 7.103535 7.266713 7.276171 7.437985 7.443116 0.000000 3.645612 2.942996 6.400621 2.125648 4.706067 3.417433 4.011120 2.774685 1.113492 4.493098 2.206140 5.155346 5.767509 4.621086 5.847467 6.879990 5.957227 6.698462 6.962837 6.218816 5.915162 6.530127 5.941552 6.554685 6.269488 1.792711 0.000000 2.430788 3.869392 6.005155 3.017756 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3.463222 2.652840 4.631519 4.063541 4.875144 7.851816 7.549833 5.963715 7.176424 5.929373 4.726400 4.620992 2.998230 5.231722 7.878470 7.408845 9.484897 0.000000 5.908852 5.284491 2.524585 6.314704 3.318646 5.865878 4.619060 5.252050 7.142652 6.997619 6.586663 5.160052 7.153467 8.151042 2.121522 8.406065 9.273775 1.103987 9.391719 2.179878 2.838833 3.322768 4.185339 4.530929 4.879911 8.111794 7.417751 5.970529 7.495282 6.215671 4.749555 5.279831 3.542787 6.485026 8.297632 8.748022 10.186782 1.774018 0.000000 6.403034 8.297144 8.673734 6.287268 7.322097 5.444347 6.363445 7.149537 6.948694 3.935704 7.497518 5.939773 3.442361 3.443958 8.384223 2.182344 2.180805 9.457787 1.095588 9.810263 10.439781 9.808230 11.022944 10.427598 11.020501 6.404164 7.865463 8.427593 7.801772 5.404968 6.926371 5.491104 7.490733 4.345731 4.352817 2.513767 2.513007 9.296214 10.376432 0.000000 5.099245 3.972543 3.794819 5.251164 3.474875 5.354872 4.464129 4.283009 5.614420 6.803621 4.978173 5.571626 7.371868 7.811575 3.110177 8.766442 9.142445 2.748533 9.570569 2.180680 1.097174 3.435289 2.177224 3.920474 3.444472 6.690733 5.601335 4.062183 5.808800 6.392799 5.352808 6.097460 3.328668 6.882451 7.680763 9.339472 9.958415 3.815282 2.743912 10.648557 0.000000 4.615422 6.725157 4.999432 6.508958 3.900505 5.598480 5.246511 6.161597 6.945673 6.474599 5.825047 6.179158 6.167558 7.870685 3.866992 7.348502 8.828222 2.768801 8.605209 2.177879 3.436428 1.097166 3.917631 2.177074 3.440996 7.668378 7.576598 5.478876 6.345530 7.157467 6.410912 5.940531 3.261319 5.182697 8.317855 7.426655 9.884215 2.398452 3.584167 9.526308 4.343770 0.000000 5.395886 5.317004 6.171174 6.071680 5.174921 6.328289 6.022675 5.578216 5.810102 7.783256 4.780195 7.406362 8.374187 8.764266 5.275274 9.774081 10.111972 4.725970 10.569778 3.452464 2.175127 3.916511 1.096067 3.439202 2.181676 6.790874 5.693947 3.720169 5.192326 8.094378 7.436128 7.927099 4.589727 7.872562 8.586682 10.345532 10.906682 5.595970 4.927015 11.651193 2.502814 5.013659 0.000000 4.933053 7.594946 6.976569 7.181619 5.466480 6.528993 6.618916 7.119230 7.098740 7.489435 5.650404 7.869203 7.327667 8.809081 5.753119 8.516310 9.820244 4.738956 9.695262 3.452448 3.919109 2.178033 3.439895 1.095822 2.179417 7.748816 7.640461 5.225773 5.779363 8.705939 8.227641 7.802118 4.536959 6.431073 9.153726 8.648609 10.830486 4.745083 5.442972 10.625960 5.016283 2.502446 4.348028 0.000000 5.319604 7.021784 7.441296 6.993888 5.981443 6.861546 6.950342 6.882123 6.572857 8.095727 5.139629 8.391938 8.358663 9.228358 6.297873 9.666468 10.428001 5.467988 10.629702 3.946429 3.444849 3.443853 2.183768 2.180903 1.095864 7.331521 6.777179 4.386568 5.172347 9.116415 8.658464 8.649984 5.087854 7.683581 9.283701 10.044366 11.317469 5.951042 5.954433 11.643985 4.349838 4.346779 2.516135 2.513825 0.000000 0.3422717 0.1440854 0.1372081 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= 288 288 288 288 288 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 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= 18915 NPrTT= 95850 LenC2= 16583 LenP2D= 51465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.01D-03 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 287 287 287 287 287 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1430.21702896921 -1430.11802730218 0.099001667031 -1430.48875037976 -0.370723077588 -1430.61021721556 -0.121466835798 -1430.68315513543 -0.072937919864 -1430.68784070732 -0.004685571898 -1430.68846919250 -0.000628485173 -1430.68866146025 -0.000192267749 -1430.68867719199 -0.000015731742 -1430.68895332199 -0.000276130003 -1430.68895919526 -0.000005873268 -1430.68895634874 0.000002846517 -1430.68896064038 -0.000004291642 -1430.68896080601 -0.000000165624 -1430.68896081295 -0.000000006939 -1430.68896081340 -0.000000000452 -1430.68896081348 -0.000000000081 -1430.68896081351 -0.000000000033 -1430.68896081 18 1.425679925294e+03 -8.071573026483e+03 2.854835747559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 402653184 MDV= 402470299 LenX= 402470299 LenY= 402381054 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. 4.84334405e-01 -1.61574847e+00 1.12443255e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010085246 -0.003184243 0.045274433 -0.052400222 -0.000597857 -0.063867708 0.006410132 0.057777324 -0.042499205 -0.009808529 -0.001119220 -0.000707252 -0.002169147 0.007072102 0.002437962 -0.002014494 0.004394166 -0.017948706 -0.010337490 -0.000366085 -0.005402070 0.060352436 -0.003141019 0.066201924 0.017873570 -0.009812822 -0.021690880 0.000913410 0.001441419 -0.004705582 -0.015591569 -0.016369916 -0.005105946 0.002986215 0.019695275 -0.009215180 -0.003180999 0.002157587 0.002027584 -0.001497164 -0.004109552 -0.006148331 -0.000409224 -0.050523413 0.035393435 0.000330395 0.005260064 0.008456573 0.007457372 -0.003319862 -0.005274657 -0.008933875 0.015947531 0.008865890 0.010347523 0.002333091 0.003183500 0.004233462 0.005316058 0.006150263 -0.000139312 0.002777990 -0.005795770 0.000780166 -0.000955020 0.003213301 -0.004051489 -0.001945978 -0.010217367 -0.001479567 -0.007689697 0.009196929 -0.005661215 -0.008999330 -0.000497083 -0.006113848 0.000727383 0.001932691 0.002668163 0.004014601 0.004335754 0.001278003 0.001142861 -0.001912376 0.001747283 0.001879566 -0.001418731 0.003160190 -0.005084998 -0.000054779 0.001866880 -0.005299182 0.002882336 0.001144711 0.000608914 0.004030239 0.001369958 -0.000556346 -0.001237858 -0.004008766 0.001102464 0.002383801 -0.002113476 -0.000879736 -0.002595854 0.000718754 0.002649470 0.003729371 0.003800508 -0.001424901 -0.002309791 0.000570153 -0.003979613 -0.001653162 0.007484773 -0.004541440 -0.002426715 0.004524574 0.001092860 0.001410036 0.000941261 0.002670501 -0.002819738 0.002600804 0.002361991 0.004665080 -0.001811030 -0.001113978 -0.003612305 -0.000859327 -0.003030723 0.003660013 -0.002894705 -0.004378288 -0.000314070 0.066201924 0.015012925 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1430.71307231048 -1430.71308232271 -0.000010012229 -1430.71308206146 0.000000261249 -1430.71308237934 -0.000000317878 -1430.71308239258 -0.000000013240 -1430.71308239537 -0.000000002784 -1430.71308239576 -0.000000000389 -1430.71308239577 -0.000000000012 -1430.71308239581 -0.000000000041 -1430.71308240 9 1.424447735629e+03 -8.057500544412e+03 2.848484132799e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 402653184 MDV= 402470299 LenX= 402470299 LenY= 402381054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.097776 -18.766487 -18.729456 -14.050071 -14.026197 -10.013000 -10.000767 -9.996494 -9.977045 -9.964455 -9.949261 -9.931393 -9.923821 -9.917581 -9.917271 -9.917150 -9.916370 -9.916212 -9.913381 -9.913272 -9.912852 -9.912296 -9.910306 -9.910199 -9.885376 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6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74108 1.22728 0.97889 1.00687 1.07506 0.87800 1.80488 1.79386 1.79523 0.21019 0.21213 0.21199 0.77808 0.63384 0.65100 0.75158 0.50935 0.54986 1.13254 0.85912 0.98106 0.84527 1.06011 1.25037 1.06212 0.32100 0.41527 0.24767 1.13251 0.85919 0.97259 0.86034 1.26079 1.07196 1.04762 0.42929 0.29621 0.32803 1.15943 0.83067 0.83754 0.75012 1.11213 0.94522 0.96284 0.33241 0.06968 0.09309 1.15917 0.83106 0.82206 0.74791 0.99698 1.02960 1.08547 0.18290 0.17481 0.35814 1.17457 0.81363 0.70774 0.86529 0.87983 0.83620 0.76458 0.29375 0.13462 0.02110 1.17446 0.81378 0.73261 0.55312 0.81106 0.89811 0.81411 -0.02431 -0.04374 0.00430 1.17466 0.81385 0.79415 0.26462 0.74999 0.84447 0.85099 0.14849 0.13881 0.09846 1.17433 0.81423 0.73651 0.62614 0.92793 0.77510 0.93231 0.16530 0.08288 0.15885 1.17437 0.81385 0.75448 0.39004 0.88888 0.79755 0.90834 -0.25305 0.11449 -0.16124 1.17439 0.81418 0.72336 0.77124 0.92873 0.89098 0.80547 0.20275 0.21746 0.12307 1.17419 0.81422 0.72314 0.73707 0.91044 0.88151 0.94017 0.19591 0.14321 0.23118 1.17438 0.81402 0.75166 0.54994 0.93546 0.77874 0.90093 0.12981 0.22202 0.10673 1.17438 0.81401 0.75013 0.56945 0.91075 0.77801 0.92599 0.01887 0.24810 0.22838 1.17458 0.81412 0.79174 0.27234 0.85862 0.81610 0.79360 0.08322 0.08021 0.10632 1.17442 0.81414 0.75552 0.53015 0.91241 0.77161 0.91977 -0.03543 0.23248 0.15521 1.17442 0.81412 0.75554 0.52522 0.92978 0.76904 0.90470 0.09911 0.21895 0.03184 1.17422 0.81409 0.72037 0.72703 0.87887 0.89302 0.92849 0.15558 0.12762 0.23019 1.17442 0.81416 0.75573 0.53836 0.93518 0.76959 0.89638 0.11363 0.21519 0.02525 1.17440 0.81399 0.75397 0.40638 0.78825 0.87513 0.91702 0.16695 -0.09201 -0.23169 1.17439 0.81404 0.75177 0.55992 0.78132 0.89574 0.93329 0.19648 0.07233 0.18559 1.17440 0.81406 0.75239 0.55086 0.78784 0.90063 0.92040 0.24030 0.12919 0.14794 1.17442 0.81415 0.75565 0.52571 0.78038 0.89759 0.92495 0.22316 0.07111 0.06547 1.17442 0.81415 0.75596 0.52403 0.77730 0.89172 0.93314 0.19508 0.04076 0.11322 1.17442 0.81417 0.75474 0.54016 0.78390 0.91075 0.90708 0.22601 0.15600 -0.02074 0.51255 0.23686 0.50799 0.22579 0.51004 0.20078 0.50838 0.21844 0.51073 0.25629 0.50093 0.20665 0.50753 0.26339 0.47913 0.18197 0.51506 0.24601 0.51352 0.22571 0.51566 0.25623 0.51565 0.25478 0.50789 0.25726 0.50519 0.24404 0.51547 0.25316 0.51373 0.23753 0.51624 0.24889 0.51576 0.25394 0.51596 0.25649 0.51577 0.25475 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.190839 -0.174527 -0.258531 -0.093136 -0.388098 -0.491312 0.266509 0.121527 -0.393576 0.572278 -0.651618 -0.751037 -0.363695 -0.418073 0.209147 -0.230269 -0.222737 -0.649485 -0.237901 0.427605 -0.364877 -0.418020 -0.232588 -0.219793 -0.246489 0.250590 0.266219 0.289181 0.273183 0.232974 0.292422 0.229081 0.338908 0.238925 0.260771 0.228118 0.229569 0.234853 0.250778 0.231365 0.248732 0.234868 0.230302 0.227545 0.229473 0.00000 7.47028304e-01 -1.90242394e+00 1.28617382e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8988 -4.8355 3.2691 6.1379 -140.4859 -154.9642 -157.0132 7.6604 -4.8515 14.5194 10.3352 -4.1431 -6.1921 7.6604 -4.8515 14.5194 88.0196 -85.4950 44.9906 -11.3541 -15.5237 -9.3072 10.2701 -7.2378 0.5404 7.0887 -7487.6636 -2345.9964 -1942.6810 103.6099 297.4376 92.4436 151.3180 110.6207 95.9110 -1658.1036 -1502.8266 -677.3444 62.8556 -29.7916 54.8706 0 -1430.7130824 4.23E-9 7.439E-6 7.6839638,-3.0802836,-4.6036802,5.6952878,-3.6070008,10.7948108 C01 [X(C20H20N2O2S1)] 0.7470283 -1.9024239 1.2861738 @ -0.000003874 -0.000015250 -0.000004817 0.000016913 -0.000007676 0.000020010 -0.000002593 0.000004240 -0.000005401 0.000002270 -0.000008970 0.000024448 -0.000015747 0.000020554 -0.000010633 0.000028757 0.000015637 -0.000017647 -0.000008564 -0.000009162 0.000012004 -0.000016363 0.000007974 -0.000028026 0.000008503 0.000010753 -0.000016030 -0.000011679 -0.000005246 0.000005601 -0.000001549 0.000001455 0.000025091 -0.000000559 -0.000008622 -0.000006490 -0.000001465 -0.000000378 0.000001770 -0.000001379 -0.000000055 0.000001000 0.000007199 -0.000012403 0.000006417 0.000001235 -0.000000346 -0.000000303 0.000000715 -0.000000112 0.000001166 0.000000924 0.000009030 -0.000002232 -0.000003025 0.000000073 0.000002982 0.000001150 -0.000008919 0.000002939 0.000003273 0.000000456 -0.000003116 0.000001269 0.000004851 -0.000002092 -0.000000457 -0.000000349 0.000000327 -0.000000142 0.000003630 -0.000001714 -0.000001690 0.000001413 -0.000001292 -0.000002925 -0.000003387 0.000002632 -0.000002181 -0.000002232 0.000002361 -0.000000582 -0.000001064 -0.000001329 -0.000002037 0.000000189 0.000001820 0.000000892 -0.000001756 0.000000439 0.000003200 -0.000000272 0.000000423 -0.000000994 0.000002377 -0.000000690 0.000000745 -0.000005315 -0.000001039 0.000000885 0.000000839 -0.000000246 0.000001849 -0.000002530 0.000002050 -0.000001062 0.000000924 0.000000371 0.000000215 -0.000000634 0.000003275 -0.000000326 0.000001269 -0.000002995 0.000001406 0.000002051 -0.000003851 -0.000000650 -0.000000256 0.000001398 0.000001105 0.000000148 -0.000002262 -0.000000791 0.000001707 -0.000004310 0.000000520 0.000000534 -0.000000665 -0.000002012 0.000002690 -0.000000775 -0.000000382 0.000002140 -0.000000567 332.2911999999998 AuxInfo=1/0/N:12,25,19,23,24,16,17,21,22,13,14,9,11,18,20,10,15,8,7,6,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:45SO1O1NNCCC3CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s5s6;s2s4s7;s4;s6;s1s9;s7;s10;s10;s3s5;s13;s14;s15;s16s17;s18;s20;s20;s21;s22;s23s24;s9;s9;s11;s11;s12;s12;s12;s5;s13;s14;s16;s17;s18;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000272849 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H20N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.2911999999998 0 1 AuxInfo=1/0/N:12,25,19,23,24,16,17,21,22,13,14,9,11,18,20,10,15,8,7,6,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:45SO1O1NNCCC3CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s5s6;s2s4s7;s4;s6;s1s9;s7;s10;s10;s3s5;s13;s14;s15;s16s17;s18;s20;s20;s21;s22;s23s24;s9;s9;s11;s11;s12;s12;s12;s5;s13;s14;s16;s17;s18;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18975.inp" -scrdir="/scratch/" chk=000272849-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000272849 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000230 0.000055 0.112514 0.025762 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.771562e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2353.8555785239 298 692 298 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.2911999999998 AuxInfo=1/0/N:12,25,19,23,24,16,17,21,22,13,14,9,11,18,20,10,15,8,7,6,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:45SO1O1NNCCC3CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s5s6;s2s4s7;s4;s6;s1s9;s7;s10;s10;s3s5;s13;s14;s15;s16s17;s18;s20;s20;s21;s22;s23s24;s9;s9;s11;s11;s12;s12;s12;s5;s13;s14;s16;s17;s18;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.410401 0.000000 5.437190 3.929088 0.000000 2.722348 2.427451 4.964246 0.000000 3.087324 3.262484 2.355587 3.249356 0.000000 1.963800 3.370113 4.566426 1.482796 2.563350 0.000000 3.040752 2.637424 2.996074 2.170283 1.459960 1.620521 0.000000 3.405860 1.241567 3.775721 1.427063 2.537150 2.140915 1.588129 0.000000 2.783384 3.203726 6.163125 1.470452 4.280764 2.520236 3.496832 2.589676 0.000000 2.852935 4.627174 5.495818 2.566439 3.709850 1.509006 2.695118 3.403838 3.454832 0.000000 1.908740 3.840869 6.139889 2.417570 4.005472 2.782427 3.741732 3.212464 1.556613 3.887721 0.000000 4.356776 3.464539 2.964818 3.218139 2.515360 2.660823 1.532663 2.632036 4.674900 3.017626 5.167708 0.000000 3.272985 5.779840 5.831694 3.864631 4.092785 2.537418 3.458753 4.542115 4.676289 1.418336 4.772726 3.591885 0.000000 3.992855 5.003827 6.409601 2.935779 4.860721 2.541113 3.606638 3.910725 3.695847 1.416037 4.565897 3.626921 2.444968 0.000000 4.407555 3.789812 1.265055 4.452776 1.389631 3.910586 2.548086 3.440725 5.501636 4.975461 5.219000 3.078915 5.250509 6.069549 0.000000 4.577850 6.990184 6.971062 5.020435 5.430455 3.835102 4.725415 5.766848 5.776003 2.454829 5.998157 4.553641 1.410388 2.823711 6.507070 0.000000 5.117176 6.367317 7.466208 4.348081 6.033802 3.839418 4.838527 5.287393 5.015650 2.454545 5.834690 4.586540 2.822626 1.413295 7.188362 2.444615 0.000000 4.900891 4.938582 2.452431 5.575570 2.468807 4.974428 3.880808 4.677768 6.386694 6.073603 5.754311 4.568977 6.164072 7.296638 1.550345 7.435534 8.401859 0.000000 5.361779 7.246958 7.718083 5.219879 6.277093 4.348775 5.303223 6.082266 5.921194 2.840121 6.455325 4.986876 2.449623 2.450432 7.382063 1.415561 1.412961 8.467454 0.000000 4.381686 5.038745 3.710759 5.484760 2.891339 4.996726 4.281224 4.797579 5.958260 6.233295 5.026937 5.355327 6.389809 7.491962 2.603896 7.736632 8.671782 1.521603 8.783685 0.000000 4.619569 4.544071 4.194556 5.341149 3.416058 5.237256 4.566478 4.595635 5.599490 6.643466 4.695701 5.787684 7.064251 7.768553 3.239621 8.462051 9.060849 2.551799 9.371426 1.421669 0.000000 4.321198 6.096285 4.850208 6.066514 3.661922 5.375147 5.008898 5.666768 6.380846 6.452646 5.211977 6.121212 6.379494 7.798634 3.666487 7.662615 8.880640 2.562258 8.826371 1.417672 2.440588 0.000000 4.801352 5.259035 5.562613 5.806431 4.465449 5.813171 5.480288 5.318146 5.705954 7.220303 4.573109 6.847334 7.664510 8.317516 4.552463 9.059328 9.619790 3.853781 9.954329 2.462771 1.411688 2.820478 0.000000 4.516106 6.650193 6.075950 6.482656 4.659286 5.939906 5.857067 6.270410 6.476782 7.046793 5.103533 7.134504 7.039379 8.347474 4.868912 8.318194 9.451761 3.863826 9.443983 2.463655 2.823303 1.414394 2.444651 0.000000 4.754843 6.285603 6.378570 6.365090 5.001816 6.145859 6.068340 6.119025 6.155476 7.412896 4.788783 7.461332 7.656762 8.597100 5.234216 8.995933 9.809611 4.372141 9.992003 2.850579 2.451436 2.449624 1.416116 1.413078 0.000000 3.189732 4.152644 7.029496 2.117413 5.094388 2.922853 4.185436 3.456226 1.102976 3.386690 2.205223 5.187833 4.587908 3.328929 6.384220 5.486979 4.486697 7.301429 5.448533 6.889717 6.619189 7.187616 6.671312 7.237522 6.987339 0.000000 3.748456 2.979977 6.464415 2.108540 4.836666 3.429583 4.079533 2.808006 1.102996 4.427965 2.212779 5.212203 5.708230 4.520895 5.905659 6.796771 5.836055 6.787998 6.855318 6.332196 5.743401 6.897784 5.789698 6.939065 6.413865 1.799868 0.000000 2.486226 3.539323 5.802520 2.876715 3.847293 3.339813 3.861138 3.199109 2.215693 4.658757 1.100974 5.364209 5.520388 5.414630 4.864228 6.827805 6.743117 5.243110 7.361558 4.384646 3.816985 4.705813 3.610002 4.541768 4.010126 3.103312 2.454353 0.000000 2.469067 4.879598 7.198672 3.355244 5.009354 3.654607 4.781479 4.285911 2.221542 4.516831 1.101088 6.174876 5.288941 5.101407 6.227433 6.399147 6.243646 6.638275 6.819671 5.767570 5.419707 5.745768 5.049428 5.398849 5.039064 2.440172 2.773018 1.809124 0.000000 4.719756 3.631592 3.967475 3.111123 3.453691 2.805809 2.177087 2.808878 4.555935 2.825576 5.343380 1.102669 3.616915 2.988836 4.133665 4.375426 3.878005 5.633742 4.491992 6.329157 6.648879 7.069908 7.619634 7.992665 8.245243 4.895336 5.057480 5.681749 6.296850 0.000000 5.173320 3.442779 2.306134 3.915031 2.783993 3.589282 2.164114 2.971190 5.353639 4.107032 5.839780 1.100383 4.662204 4.649567 2.850077 5.597714 5.592839 4.380943 6.015390 5.361030 5.735056 6.312503 6.919895 7.408949 7.679692 5.983278 5.724993 5.859173 6.899775 1.804816 0.000000 4.521008 4.490620 3.242578 3.958971 2.781806 3.026096 2.176959 3.571708 5.358628 3.033312 5.679303 1.104330 3.146291 3.799861 3.279864 3.982570 4.521655 4.611741 4.603755 5.492363 6.169312 6.079391 7.245165 7.171313 7.698112 5.777869 6.034646 5.946778 6.619298 1.789219 1.788610 0.000000 2.401124 3.680538 3.242030 3.333537 1.032020 2.591285 2.107336 2.931027 4.056958 3.809330 3.426013 3.385163 4.110806 5.062985 2.078087 5.501645 6.247667 2.554688 6.435678 2.431171 2.976417 2.930801 3.803774 3.770838 4.146554 4.863976 4.684730 3.238365 4.333150 4.223719 3.787349 3.563810 0.000000 2.997236 5.917709 5.476659 4.209742 3.671448 2.744874 3.446580 4.706299 4.988818 2.182129 4.762635 3.759189 1.096786 3.440034 4.753926 2.174378 3.919348 5.451718 3.441529 5.642110 6.461750 5.494894 7.067096 6.196084 6.950821 5.067934 6.026640 5.380012 5.286393 4.087649 4.737876 3.191543 3.555228 0.000000 4.275282 4.468593 6.498710 2.537099 5.050657 2.739179 3.684191 3.538609 3.211517 2.171802 4.390669 3.790252 3.434610 1.095559 6.229537 3.919136 2.183894 7.519093 3.445592 7.669058 7.753835 8.111479 8.267788 8.606337 8.683018 2.834959 3.838895 5.184403 4.957391 3.024195 4.686160 4.247144 5.293389 4.341100 0.000000 5.212794 7.897279 7.466834 5.992985 6.001620 4.710018 5.496465 6.670231 6.729464 3.445471 6.791206 5.286243 2.174051 3.919339 6.980085 1.095634 3.438505 7.766360 2.180570 8.095483 8.955896 7.882703 9.555511 8.558082 9.374743 6.463460 7.776035 7.589148 7.142543 5.232723 6.274133 4.547575 6.026688 2.499720 5.014740 0.000000 6.038732 6.895842 8.272381 4.970608 6.949696 4.715405 5.667263 5.920442 5.540018 3.444603 6.532811 5.334746 3.918393 2.175958 8.079907 3.439263 1.095774 9.354100 2.178688 9.633049 9.941813 9.896747 10.483376 10.442296 10.727390 4.902932 6.235460 7.452753 6.893606 4.479386 6.264377 5.367822 7.203440 5.015116 2.513051 4.346434 0.000000 5.201310 5.816412 2.935430 6.163637 2.946082 5.327604 4.333870 5.393354 7.025261 6.220668 6.347521 4.837406 6.058051 7.508930 2.155029 7.228900 8.485152 1.107200 8.367462 2.171312 3.463222 2.652840 4.631520 4.063541 4.875144 7.851817 7.549834 5.963716 7.176425 5.929374 4.726401 4.620992 2.998230 5.231722 7.878471 7.408845 9.484898 0.000000 5.908853 5.284491 2.524585 6.314704 3.318646 5.865878 4.619060 5.252051 7.142652 6.997619 6.586663 5.160052 7.153467 8.151043 2.121522 8.406065 9.273775 1.103988 9.391719 2.179878 2.838833 3.322769 4.185340 4.530931 4.879912 8.111795 7.417751 5.970530 7.495282 6.215671 4.749555 5.279831 3.542787 6.485026 8.297632 8.748022 10.186782 1.774018 0.000000 6.403033 8.297144 8.673734 6.287267 7.322097 5.444346 6.363444 7.149536 6.948694 3.935704 7.497518 5.939772 3.442361 3.443957 8.384223 2.182343 2.180805 9.457787 1.095588 9.810263 10.439780 9.808229 11.022944 10.427598 11.020501 6.404163 7.865463 8.427592 7.801771 5.404968 6.926370 5.491104 7.490733 4.345731 4.352817 2.513767 2.513006 9.296214 10.376432 0.000000 5.099245 3.972543 3.794819 5.251164 3.474875 5.354872 4.464129 4.283010 5.614420 6.803621 4.978173 5.571626 7.371868 7.811576 3.110177 8.766443 9.142445 2.748534 9.570569 2.180680 1.097174 3.435289 2.177224 3.920474 3.444471 6.690733 5.601334 4.062183 5.808799 6.392799 5.352808 6.097461 3.328668 6.882451 7.680763 9.339472 9.958415 3.815282 2.743913 10.648557 0.000000 4.615423 6.725157 4.999432 6.508957 3.900505 5.598480 5.246511 6.161597 6.945673 6.474600 5.825046 6.179158 6.167558 7.870685 3.866992 7.348502 8.828222 2.768801 8.605209 2.177879 3.436427 1.097165 3.917630 2.177074 3.440996 7.668378 7.576598 5.478876 6.345530 7.157468 6.410912 5.940532 3.261319 5.182697 8.317856 7.426655 9.884215 2.398452 3.584167 9.526309 4.343770 0.000000 5.395886 5.317005 6.171174 6.071680 5.174921 6.328289 6.022675 5.578216 5.810102 7.783256 4.780195 7.406362 8.374187 8.764266 5.275274 9.774082 10.111971 4.725970 10.569777 3.452463 2.175127 3.916511 1.096067 3.439202 2.181676 6.790875 5.693947 3.720170 5.192326 8.094378 7.436128 7.927099 4.589727 7.872562 8.586683 10.345533 10.906683 5.595970 4.927016 11.651193 2.502814 5.013659 0.000000 4.933054 7.594947 6.976569 7.181619 5.466480 6.528993 6.618917 7.119231 7.098740 7.489435 5.650404 7.869203 7.327667 8.809082 5.753120 8.516310 9.820244 4.738956 9.695261 3.452448 3.919109 2.178033 3.439895 1.095822 2.179418 7.748816 7.640461 5.225774 5.779363 8.705940 8.227641 7.802118 4.536959 6.431073 9.153727 8.648609 10.830487 4.745084 5.442973 10.625960 5.016283 2.502446 4.348028 0.000000 5.319605 7.021785 7.441296 6.993888 5.981442 6.861546 6.950342 6.882123 6.572857 8.095727 5.139629 8.391938 8.358663 9.228358 6.297873 9.666469 10.428001 5.467988 10.629702 3.946429 3.444848 3.443852 2.183767 2.180903 1.095863 7.331521 6.777179 4.386568 5.172347 9.116415 8.658464 8.649984 5.087854 7.683581 9.283701 10.044366 11.317469 5.951042 5.954433 11.643985 4.349837 4.346779 2.516135 2.513825 0.000000 C20H20N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.2911999999998 AuxInfo=1/0/N:12,25,19,23,24,16,17,21,22,13,14,9,11,18,20,10,15,8,7,6,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:45SO1O1NNCCC3CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s5s6;s2s4s7;s4;s6;s1s9;s7;s10;s10;s3s5;s13;s14;s15;s16s17;s18;s20;s20;s21;s22;s23s24;s9;s9;s11;s11;s12;s12;s12;s5;s13;s14;s16;s17;s18;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3422717 0.1440854 0.1372081 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= 18915 NPrTT= 95850 LenC2= 16583 LenP2D= 51465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.01D-03 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 287 287 287 287 287 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1430.24485248240 -1429.38460035299 0.860252129411 -1430.24370459469 -0.859104241700 -1430.66510586221 -0.421401267525 -1430.68100027710 -0.015894414886 -1430.70904445112 -0.028044174021 -1430.71240826144 -0.003363810319 -1430.71265874727 -0.000250485833 -1430.71278194847 -0.000123201196 -1430.71282909882 -0.000047150353 -1430.71286302918 -0.000033930361 -1430.71286573750 -0.000002708321 -1430.71316500186 -0.000299264353 -1430.71317128826 -0.000006286406 -1430.71316931615 0.000001972116 -1430.71317169702 -0.000002380878 -1430.71317173037 -0.000000033346 -1430.71317173260 -0.000000002227 -1430.71317173265 -0.000000000055 -1430.71317173266 -0.000000000012 -1430.71317173267 -0.000000000007 -1430.71317173 21 1.424447226779e+03 -8.057499781946e+03 2.848483804911e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289120 IEndB= 289120 NGot= 939524096 MDV= 939340719 LenX= 939340719 LenY= 939251474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 4.40D+02 6.55D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 1.09D+02 1.57D+00. 135 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 5.35D-01 6.69D-02. 135 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 2.32D-04 8.21D-04. 100 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 5.27D-08 2.10D-05. 13 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 6.63D-12 1.65D-07. 3 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 2.12D-15 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 656 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.993 -16.384 222.733 14.208 -1.242 230.048 422.002 -32.445 435.018 27.404 17.855 501.837 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8744.500S 2018-03-14T03:28:47.000+01:00 -88.09777 -18.76647 -18.72948 -14.05006 -14.02623 -10.01298 -10.00080 -9.99649 -9.97704 -9.96445 -9.94926 -9.93140 -9.92384 -9.91758 -9.91727 -9.91715 -9.91637 -9.91622 -9.91339 -9.91327 -9.91286 -9.91231 -9.91033 -9.91019 -9.88538 -7.69826 -5.72137 -5.71723 -5.70745 -0.97772 -0.94329 -0.91469 -0.84796 -0.79020 -0.78491 -0.75487 -0.72597 -0.71377 -0.68950 -0.68503 -0.68031 -0.66907 -0.64022 -0.61353 -0.58995 -0.57502 -0.55781 -0.55240 -0.53839 -0.53015 -0.51534 -0.50406 -0.48210 -0.46962 -0.46013 -0.44677 -0.43293 -0.42622 -0.42294 -0.41908 -0.41480 -0.40375 -0.39807 -0.39251 -0.38414 -0.38227 -0.37874 -0.37472 -0.37421 -0.36703 -0.35788 -0.35091 -0.34706 -0.33752 -0.33241 -0.33000 -0.32770 -0.32317 -0.31794 -0.31389 -0.31093 -0.30656 -0.30157 -0.30045 -0.24787 -0.23937 -0.23785 -0.23618 -0.23354 -0.23029 -0.21320 -0.20197 -0.19413 -0.06359 -0.05648 -0.04897 -0.04766 -0.04456 -0.02842 -0.01683 -0.00886 0.06331 0.07034 0.07372 0.08270 0.08821 0.08912 0.09330 0.09573 0.10414 0.11134 0.11927 0.12245 0.12599 0.12796 0.12801 0.13226 0.13335 0.14151 0.14599 0.15012 0.15297 0.15380 0.15665 0.15990 0.17104 0.17244 0.17313 0.17978 0.18438 0.19587 0.19973 0.20839 0.21337 0.21709 0.21933 0.22643 0.23926 0.24159 0.24195 0.25051 0.25755 0.26025 0.26746 0.26992 0.27496 0.27716 0.28413 0.29182 0.29601 0.29998 0.30366 0.30559 0.31374 0.32392 0.33030 0.33786 0.34019 0.34766 0.34938 0.35398 0.35628 0.35762 0.36196 0.36581 0.36988 0.37792 0.38091 0.39068 0.39268 0.39469 0.40135 0.40518 0.40976 0.41308 0.41514 0.42376 0.42531 0.43616 0.44973 0.45257 0.45608 0.45920 0.46644 0.47485 0.47994 0.48592 0.49023 0.50554 0.50798 0.52273 0.52749 0.53245 0.53458 0.55017 0.55525 0.57707 0.59006 0.60114 0.60426 0.61322 0.62111 0.62762 0.63060 0.64058 0.64622 0.64904 0.66786 0.67798 0.69071 0.69602 0.71675 0.72535 0.74003 0.74430 0.75011 0.76067 0.79231 0.80791 0.83688 0.84565 0.85536 0.86888 0.88180 0.88313 0.88764 0.90336 0.90463 0.91350 0.91936 0.92852 0.93861 0.94985 0.95994 0.96458 0.97434 1.00671 1.01327 1.02389 1.03879 1.04490 1.06591 1.08262 1.08984 1.10922 1.11835 1.12603 1.13319 1.15330 1.15858 1.17084 1.18448 1.20066 1.20526 1.23056 1.25535 1.27018 1.28406 1.31837 1.33517 1.36633 1.36813 1.39182 1.47806 1.50246 1.50549 1.56027 1.68796 1.74098 5.17997 5.19326 5.24861 7.50238 22.30044 22.32186 22.44683 22.46095 22.49593 22.51800 22.53699 22.54673 22.54985 22.59063 22.59752 22.62998 22.65741 22.65897 22.66590 22.67574 22.67728 22.70733 22.77044 22.77308 31.50779 31.54319 41.53474 41.57589 191.75306 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.190861 -0.174629 -0.258366 -0.093274 -0.387967 -0.491324 0.266703 0.121679 -0.393591 0.572148 -0.651642 -0.751257 -0.363648 -0.418060 0.208646 -0.230262 -0.222658 -0.649441 -0.237921 0.427327 -0.364523 -0.417907 -0.232575 -0.219770 -0.246555 0.250608 0.266225 0.289185 0.273197 0.233003 0.292472 0.229141 0.338984 0.238918 0.260803 0.228116 0.229537 0.234886 0.250819 0.231383 0.248571 0.234868 0.230268 0.227513 0.229507 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O N N C C C C C C C C C C C C C C C C C C C C 0.190861 -0.174629 -0.258366 -0.093274 -0.048983 -0.491324 0.266703 0.121679 0.123242 0.572148 -0.089261 0.003360 -0.124731 -0.157256 0.208646 -0.002146 0.006879 -0.163736 -0.006538 0.427327 -0.115952 -0.183039 -0.002307 0.007743 -0.017048 0.00000 -6.91574161e-01 -2.16295023e+00 -8.20563583e-01 2.62993255e+02 -1.63844180e+01 2.22733149e+02 1.42080588e+01 -1.24233674e+00 2.30048070e+02 -2.5988 -0.0012 -0.0012 0.0009 3.1200 9.3671 13.1129 22.5058 30.1089 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9726 22.4638 30.0021 37.7515 39.7933 64.5043 66.5154 79.0376 95.8245 134.9740 137.8090 189.4042 197.4185 217.5668 221.5991 238.7370 258.1323 270.7924 279.6577 306.4453 322.3755 341.6739 363.7640 377.1775 401.4839 401.8577 441.2960 464.3775 495.8834 524.5215 541.7535 574.1029 614.2761 615.8555 622.2675 635.7930 639.6206 665.0657 696.7046 704.3097 706.0291 718.7966 735.5221 754.9614 762.0552 782.0140 818.8954 826.8486 853.3348 857.0610 857.4062 877.6076 912.8110 919.0126 931.4107 936.5062 938.8159 956.0166 979.4748 981.4259 982.9767 988.9116 989.7464 990.8866 997.2410 999.4979 1026.8251 1028.1789 1054.5034 1081.2019 1084.9521 1106.6238 1144.4014 1151.8221 1171.7066 1173.2941 1178.0806 1186.7367 1189.7809 1198.3602 1212.8043 1222.7959 1245.5942 1258.2613 1278.5594 1288.0198 1294.9550 1314.7419 1327.1804 1329.4240 1380.0999 1380.3829 1390.1800 1434.9335 1439.0285 1449.6265 1450.5048 1453.5009 1456.1721 1472.9635 1481.4821 1484.0612 1486.8064 1590.3773 1590.4279 1611.6384 1613.0108 1623.7888 1725.1846 3001.7541 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