Gaussian 09 GINC-KIMIK2033 CBGUSER 000125871 EM64L-G09RevD.01 1-Jul-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 366.30759999999975 0 1 AuxInfo=1/0/N:21,24,25,17,20,14,15,18,11,16,22,13,12,23,19,9,10,8,3,6,4,5,7,2,1/E:(2,3)/CRV:10.3,11.3,12.3,14.3,15.3,20.1,21.1,23.1/rA:46SSOO1OO1O1NNNCCC3CCC3CCC3CCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s8s11;s4s8s11;s3s11;s2;s8;s15;s9s17;s1s2s16;s9s15;s14;s6s10s18;s5s7s16;s10;s10;s11;s12;s14;s15;s17;s17;s18;s20;s20;s9;s21;s21;s21;s3;s24;s24;s24;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5270.inp" -scrdir="/scratch/" chk=000125871.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000125871 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 32 32 16 16 16 16 16 14 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 14 14 15 15 15 16 16 17 17 17 18 18 20 20 21 21 21 24 24 24 25 25 25 12 19 15 19 14 39 13 23 46 22 23 12 13 16 18 20 35 22 24 25 12 13 14 26 27 21 28 17 20 29 19 23 18 30 31 22 32 33 34 36 37 38 40 41 42 43 44 45 1.8306 1.7545 1.812 1.7203 1.4271 0.9722 1.2105 1.3498 0.9809 1.2339 1.2182 1.4715 1.3659 1.3725 1.469 1.4761 1.0212 1.3954 1.4573 1.4607 1.5387 1.5478 1.5121 1.1007 1.0947 1.5236 1.0961 1.5188 1.5272 1.098 1.344 1.4642 1.5157 1.0981 1.0941 1.4915 1.094 1.0959 1.0955 1.0957 1.095 1.0943 1.0929 1.0938 1.0938 1.0938 1.0944 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 12 15 14 23 12 12 13 18 18 20 22 22 24 12 12 12 13 13 14 1 1 1 8 8 11 4 4 8 3 3 3 11 11 21 2 2 2 17 17 20 8 8 19 15 15 15 18 18 30 9 9 9 17 17 22 1 1 2 9 9 9 15 15 33 14 14 14 36 36 37 6 6 10 5 5 7 10 10 10 40 40 41 10 10 10 43 43 44 1 2 3 5 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 19 19 39 46 13 16 16 20 35 35 24 25 25 13 14 26 14 26 26 8 11 27 11 27 27 8 11 11 11 21 28 21 28 28 17 20 29 20 29 29 19 23 23 18 30 31 30 31 31 17 22 32 22 32 32 2 16 16 15 33 34 33 34 34 36 37 38 37 38 38 10 18 18 7 16 16 40 41 42 41 42 42 43 44 45 44 45 45 91.313 99.8733 107.7278 112.0755 95.7539 114.2794 125.158 106.5695 109.2845 107.4704 122.337 122.3282 115.3348 86.0368 120.4505 113.9656 114.4235 109.9627 109.8325 104.8954 117.1717 114.5334 87.3192 112.0901 116.6127 132.9581 135.8488 90.8125 109.3398 109.12 107.9345 111.1604 110.6001 108.6151 112.5923 113.4463 108.6392 104.1291 109.2189 108.655 115.4746 118.4363 126.0393 101.4503 112.5197 112.3956 110.5949 111.4656 108.3442 104.411 108.3784 106.5145 113.2241 111.5643 112.1686 121.1537 112.2211 126.537 106.7699 108.9558 109.6837 113.2272 110.6454 107.528 110.9486 110.455 111.3137 106.8306 108.2869 108.8642 124.1522 119.1962 116.6515 125.8264 109.6249 124.5486 111.0292 108.8873 108.8666 109.0131 109.1396 109.8944 108.4565 110.0955 111.3553 109.1469 109.7833 107.9805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 12 12 19 19 19 15 15 39 39 39 46 46 13 13 13 16 16 16 12 12 16 16 12 12 13 13 20 20 20 35 35 35 18 18 18 35 35 35 24 24 25 25 22 22 22 25 25 25 22 22 22 24 24 24 13 13 13 14 14 14 26 26 26 12 12 14 14 26 26 12 12 12 13 13 13 26 26 26 3 3 3 11 11 11 28 28 28 2 2 2 20 20 20 29 29 29 2 2 2 17 17 17 29 29 29 8 8 23 23 8 8 19 19 15 15 15 30 30 30 31 31 31 9 9 17 17 32 32 1 1 1 1 1 2 2 2 2 2 3 3 3 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 12 12 12 19 19 15 15 15 19 19 14 14 14 23 23 12 12 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 19 19 19 19 23 23 23 23 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 8 11 27 2 16 17 20 29 1 16 11 21 28 7 16 1 11 27 1 11 27 4 11 4 11 19 23 19 23 17 22 32 17 22 32 15 33 34 15 33 34 6 18 6 18 40 41 42 40 41 42 43 44 45 43 44 45 1 8 27 1 8 27 1 8 27 4 8 4 8 4 8 3 21 28 3 21 28 3 21 28 36 37 38 36 37 38 36 37 38 18 30 31 18 30 31 18 30 31 9 33 34 9 33 34 9 33 34 1 2 1 2 5 7 5 7 9 22 32 9 22 32 9 22 32 6 10 6 10 6 10 11.9761 106.6874 -111.3337 174.2761 -8.9242 60.7147 178.6617 -60.3914 -93.6862 90.0016 68.1295 -170.0961 -52.2367 0.0105 -179.9996 119.6363 2.2105 -115.4979 -13.2353 -130.6612 111.6305 -175.7601 -2.1953 -50.5584 123.0064 7.6066 -174.804 -109.2805 68.3088 31.9405 152.8973 -86.2237 -83.9049 37.0519 157.9309 -9.7933 -132.41 110.1338 107.2635 -15.3531 -132.8094 -0.0012 179.9985 -179.9932 0.0065 2.1137 -117.9144 122.2848 -177.8938 62.0781 -57.7227 -79.2214 161.4185 41.6837 100.7861 -18.574 -138.3088 -107.3257 -1.9454 111.4846 136.5669 -118.0528 -4.6228 2.7778 108.1581 -138.4119 175.3311 2.0939 -62.9013 123.8614 61.2503 -111.9869 42.4398 -78.0968 161.1618 -57.8666 -178.4032 60.8554 177.9125 57.3759 -63.3656 -59.9155 58.359 179.4196 60.7508 179.0252 -59.9142 -177.3457 -59.0713 61.9893 157.6323 39.435 -83.2046 34.3238 -83.8735 153.4869 -81.5932 160.2096 37.57 -138.6666 -18.7648 102.0275 -15.9162 103.9857 -135.222 100.3954 -139.7027 -18.9104 2.5902 179.1813 -174.7881 1.803 32.7029 -147.3071 -149.9887 30.0013 -41.0839 -158.7617 73.5699 78.4916 -39.1862 -166.8546 -160.9091 81.4131 -46.2553 -30.1924 149.8078 85.1444 -94.8554 -147.5032 32.497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 20100 NPrTT= 100267 LenC2= 16275 LenP2D= 48527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.03D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00069 0.00210 0.00274 0.00461 0.00465 0.00510 0.00668 0.00927 0.01100 0.01146 0.01199 0.01339 0.01509 0.01706 0.01800 0.01983 0.02232 0.02342 0.02411 0.02762 0.02863 0.03075 0.03727 0.03853 0.03984 0.04425 0.04837 0.04909 0.05038 0.05071 0.05200 0.05383 0.05606 0.05755 0.05793 0.05928 0.06080 0.06232 0.06439 0.06735 0.06912 0.07245 0.07327 0.07383 0.07432 0.07500 0.07658 0.07682 0.07704 0.07874 0.08237 0.09234 0.09958 0.10694 0.13044 0.15509 0.15857 0.15926 0.15974 0.16004 0.16009 0.16051 0.16067 0.16133 0.16260 0.16441 0.16645 0.16970 0.18703 0.18924 0.19557 0.20124 0.20655 0.21581 0.22570 0.23563 0.24260 0.24523 0.24920 0.25175 0.25203 0.25421 0.25874 0.26038 0.26731 0.27167 0.27980 0.28855 0.29398 0.29906 0.30041 0.30953 0.31767 0.33271 0.33609 0.33751 0.33919 0.34012 0.34109 0.34125 0.34163 0.34173 0.34230 0.34257 0.34269 0.34299 0.34326 0.34346 0.34366 0.34393 0.34474 0.34589 0.34681 0.35144 0.36441 0.37052 0.37622 0.38100 0.41533 0.42703 0.43490 0.44362 0.48272 0.51262 0.52824 0.53123 0.53311 0.54464 0.87648 0.90829 0.98557 RFO step: Lambda=-6.19237444D-08. 1 2 3 0.00100013 0.00000104 0.00000000 0.00000947 0.00000942 0.00000942 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 A86 A87 A88 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 3.67317 3.48285 3.60196 3.38377 2.78584 1.87481 2.34219 2.64955 1.87967 2.41038 2.38462 2.79298 2.71859 2.70400 2.81178 2.80979 1.94877 2.61913 2.78804 2.78007 2.95010 2.96880 2.91743 2.08542 2.07488 2.89616 2.10058 2.91543 2.92378 2.08481 2.63304 2.75445 2.95775 2.09001 2.08259 2.93142 2.09670 2.10744 2.08608 2.08720 2.08344 2.08737 2.07874 2.09141 2.09121 2.08982 2.09433 2.07774 1.54939 1.78856 1.91765 1.89208 1.63374 2.02818 2.33362 1.92586 1.92297 1.98510 2.07775 2.18590 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0.00139 0.00152 0.00175 0.00177 0.00190 0.00018 0.00012 0.00019 0.00024 0.00018 0.00025 0.00030 0.00024 0.00031 -0.00022 -0.00013 -0.00032 -0.00022 -0.00030 -0.00020 -0.00031 -0.00031 -0.00031 -0.00023 -0.00023 -0.00023 -0.00031 -0.00031 -0.00032 0.00009 0.00010 0.00010 0.00008 0.00010 0.00010 0.00009 0.00010 0.00010 -0.00010 -0.00017 0.00000 -0.00001 -0.00008 0.00009 -0.00002 -0.00009 0.00008 -0.00027 -0.00026 -0.00017 -0.00043 -0.00041 -0.00032 -0.00034 -0.00033 -0.00024 -0.00010 -0.00005 -0.00007 -0.00002 -0.00020 -0.00016 -0.00023 -0.00019 0.00051 0.00046 0.00054 0.00051 0.00046 0.00054 0.00044 0.00039 0.00047 -0.00012 -0.00042 -0.00012 -0.00043 -0.00006 -0.00036 3.67325 3.48282 3.60197 3.38380 2.78584 1.87481 2.34220 2.64949 1.87966 2.41038 2.38466 2.79297 2.71855 2.70406 2.81182 2.80975 1.94875 2.61913 2.78805 2.78008 2.95012 2.96877 2.91747 2.08541 2.07487 2.89616 2.10058 2.91545 2.92379 2.08480 2.63303 2.75443 2.95764 2.09003 2.08260 2.93145 2.09671 2.10745 2.08607 2.08720 2.08344 2.08737 2.07874 2.09144 2.09118 2.08984 2.09433 2.07774 1.54938 1.78856 1.91764 1.89208 1.63374 2.02817 2.33360 1.92589 1.92307 1.98504 2.07775 2.18590 2.01864 1.49249 2.04089 1.98749 2.04866 1.92850 1.93030 1.80183 2.09164 1.88359 1.56760 2.02778 2.05901 2.32455 2.37226 1.58611 1.93171 1.84800 1.92195 1.96681 1.87694 1.91888 1.99700 1.89162 1.87760 1.80142 1.95755 1.93767 1.95936 2.15006 2.17373 1.78202 1.90780 1.97177 1.92314 1.98275 1.89384 1.83823 1.91998 1.91540 1.96947 1.91476 1.90491 2.12979 1.98231 2.17103 1.79601 1.97160 1.94917 1.91661 1.94453 1.88581 1.93120 1.91508 1.93564 1.88344 1.89949 1.89791 2.12703 2.08617 2.06998 2.13970 1.95862 2.18487 1.89097 1.92866 1.92757 1.90973 1.90902 1.89779 1.90844 1.94478 1.94526 1.88553 1.88311 1.89476 0.34171 2.04405 -1.81443 2.95974 -0.19297 1.47946 -2.80452 -0.70807 -0.13109 3.02285 1.10649 -3.04013 -0.96650 0.04404 -3.09868 2.04733 -0.05916 -2.17811 -0.45519 -2.56169 1.60254 -3.10572 0.05880 -0.79759 2.36692 0.34423 -2.80687 -1.82993 1.30216 0.03715 2.16432 -2.02276 -2.16927 -0.04209 2.05401 0.38526 -1.68022 2.47290 2.55653 0.49104 -1.63902 -0.03947 3.10437 -3.13352 0.01032 -0.00057 -2.09263 2.08997 3.09795 1.00589 -1.09469 -2.40139 1.79865 -0.32094 0.78631 -1.29684 2.86676 -1.78182 0.05423 2.14622 2.43270 -2.01444 0.07756 0.14584 1.98189 -2.20930 3.10990 -0.05572 -1.11202 2.00554 1.12312 -2.04250 0.73559 -1.33001 2.83565 -1.00027 -3.06587 1.09979 3.04862 0.98302 -1.13450 -1.06970 1.00667 3.10377 1.04433 3.12070 -1.06539 3.13782 -1.06899 1.02810 2.72739 0.69082 -1.41968 0.67594 -1.36063 2.81205 -1.41093 2.83569 0.72518 -2.78260 -0.67895 1.40973 -0.65848 1.44517 -2.74934 1.44204 -2.73749 -0.64881 -0.03107 3.09910 3.12018 -0.03284 0.10893 -3.03382 -3.04334 0.09709 -0.44417 -2.53897 1.61617 1.58128 -0.51351 -2.64156 -2.57277 1.61562 -0.51243 -0.19248 2.94692 1.85466 -1.28913 -2.29493 0.84447 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000011 0.006667 0.001000 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.658552e-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 2 3 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 14 14 15 15 15 16 16 17 17 17 18 18 20 20 21 21 21 24 24 24 25 25 25 12 19 15 19 14 39 13 23 46 22 23 12 13 16 18 20 35 22 24 25 12 13 14 26 27 21 28 17 20 29 19 23 18 30 31 22 32 33 34 36 37 38 40 41 42 43 44 45 1.9438 1.843 1.9061 1.7906 1.4742 0.9921 1.2394 1.4021 0.9947 1.2755 1.2619 1.478 1.4386 1.4309 1.4879 1.4869 1.0312 1.386 1.4754 1.4711 1.5611 1.571 1.5438 1.1036 1.098 1.5326 1.1116 1.5428 1.5472 1.1032 1.3933 1.4576 1.5652 1.106 1.1021 1.5512 1.1095 1.1152 1.1039 1.1045 1.1025 1.1046 1.1 1.1067 1.1066 1.1059 1.1083 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 12 15 14 23 12 12 13 18 18 20 22 22 24 12 12 12 13 13 14 1 1 1 8 8 11 4 4 8 3 3 3 11 11 21 2 2 2 17 17 20 8 8 19 15 15 15 18 18 30 9 9 9 17 17 22 1 1 2 9 9 9 15 15 33 14 14 14 36 36 37 6 6 10 5 5 7 10 10 10 40 40 41 10 10 10 43 43 44 1 2 3 5 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 19 19 39 46 13 16 16 20 35 35 24 25 25 13 14 26 14 26 26 8 11 27 11 27 27 8 11 11 11 21 28 21 28 28 17 20 29 20 29 29 19 23 23 18 30 31 30 31 31 17 22 32 22 32 32 2 16 16 15 33 34 33 34 34 36 37 38 37 38 38 10 18 18 7 16 16 40 41 42 41 42 42 43 44 45 44 45 45 88.7737 102.4772 109.873 108.408 93.6064 116.2062 133.7066 110.3437 110.178 113.7381 119.0463 125.2431 115.6602 85.5137 116.9383 113.8709 117.3818 110.4892 110.5999 103.239 119.8442 107.9229 89.8181 116.1804 117.969 133.1864 135.9209 90.8768 110.6792 105.8819 110.12 112.6908 107.5404 109.943 114.4249 108.3813 107.5759 103.2194 112.153 111.0199 112.2647 123.1896 124.5434 102.0955 109.3126 112.9751 110.1863 113.6015 108.5139 105.3263 110.0039 109.7445 112.8394 109.7015 109.1515 122.026 113.5764 124.3943 102.9124 112.9584 111.6813 109.8171 111.4108 108.0443 110.6501 109.7246 110.9049 107.9128 108.8325 108.7422 121.8666 119.529 118.6043 122.5955 112.2179 125.1865 108.3453 110.4961 110.4493 109.4282 109.369 108.7357 109.3398 111.4323 111.4531 108.0344 107.8913 108.5657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 19 19 12 12 19 19 19 15 15 39 39 39 46 46 13 13 13 16 16 16 12 12 16 16 12 12 13 13 20 20 20 35 35 35 18 18 18 35 35 35 24 24 25 25 22 22 22 25 25 25 22 22 22 24 24 24 13 13 13 14 14 14 26 26 26 12 12 14 14 26 26 12 12 12 13 13 13 26 26 26 3 3 3 11 11 11 28 28 28 2 2 2 20 20 20 29 29 29 2 2 2 17 17 17 29 29 29 8 8 23 23 8 8 19 19 15 15 15 30 30 30 31 31 31 9 9 17 17 32 1 1 1 1 1 2 2 2 2 2 3 3 3 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 12 12 12 19 19 15 15 15 19 19 14 14 14 23 23 12 12 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 19 19 19 19 23 23 23 23 18 18 18 18 18 18 18 18 18 22 22 22 22 22 8 11 27 2 16 17 20 29 1 16 11 21 28 7 16 1 11 27 1 11 27 4 11 4 11 19 23 19 23 17 22 32 17 22 32 15 33 34 15 33 34 6 18 6 18 40 41 42 40 41 42 43 44 45 43 44 45 1 8 27 1 8 27 1 8 27 4 8 4 8 4 8 3 21 28 3 21 28 3 21 28 36 37 38 36 37 38 36 37 38 18 30 31 18 30 31 18 30 31 9 33 34 9 33 34 9 33 34 1 2 1 2 5 7 5 7 9 22 32 9 22 32 9 22 32 6 10 6 10 6 19.5741 117.1142 -103.9615 169.5826 -11.0572 84.7948 -160.65 -40.5347 -7.5459 173.1647 63.3878 -174.1951 -55.3856 2.5264 -177.5401 117.3143 -3.3819 -124.7847 -26.0721 -146.7683 91.8289 -177.9575 3.3609 -45.7092 135.6092 19.7128 -160.8303 -104.8594 74.5974 2.1775 124.0529 -115.8407 -124.2402 -2.3649 117.7415 22.0265 -96.3232 141.6424 146.4247 28.075 -93.9594 -2.2599 177.8511 -179.5586 0.5524 -0.2121 -120.0847 119.5602 177.3405 57.4679 -62.8873 -137.6678 102.9752 -18.4755 44.9521 -74.405 164.1444 -102.1012 3.0999 122.9586 139.3695 -115.4294 4.4293 8.3389 113.54 -126.6013 178.1966 -3.1852 -63.6962 114.9219 64.3672 -117.0146 42.1637 -76.1865 162.4889 -57.2983 -175.6486 63.0269 174.6913 56.3411 -64.9835 -61.2944 57.672 177.8267 59.8311 178.7975 -61.0478 179.7791 -61.2546 58.9002 156.274 39.5912 -81.3416 38.7292 -77.9536 161.1136 -80.8391 162.4781 41.5453 -159.4159 -38.886 80.781 -37.7039 82.826 -157.507 82.6422 -156.8279 -37.1609 -1.7747 177.5679 178.777 -1.8803 6.2525 -173.8161 -174.3577 5.5737 -25.4785 -145.4985 92.5687 90.5714 -29.4485 -151.3813 -147.4343 92.5458 -29.3871 -11.0218 168.8698 106.2712 -73.8371 -131.4866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.30759999999975 AuxInfo=1/0/N:21,24,25,17,20,14,15,18,11,16,22,13,12,23,19,9,10,8,3,6,4,5,7,2,1/E:(2,3)/CRV:10.3,11.3,12.3,14.3,15.3,20.1,21.1,23.1/rA:46SSOO1OO1O1NNNCCC3CCC3CCC3CCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s8s11;s4s8s11;s3s11;s2;s8;s15;s9s17;s1s2s16;s9s15;s14;s6s10s18;s5s7s16;s10;s10;s11;s12;s14;s15;s17;s17;s18;s20;s20;s9;s21;s21;s21;s3;s24;s24;s24;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.026607 0.000000 4.693065 7.090669 0.000000 4.495565 5.578460 3.634841 0.000000 4.813948 4.452189 5.294218 3.311977 0.000000 6.060607 5.459406 9.882145 10.138505 8.705020 0.000000 4.661756 3.108613 6.753243 4.113417 2.287062 8.179240 0.000000 2.627059 3.952655 3.349061 2.363073 2.664848 7.882580 3.519951 0.000000 5.703398 3.929352 9.564948 9.006482 7.007971 2.653978 6.204586 6.910024 0.000000 6.104321 6.109937 8.945445 9.797041 8.200056 2.324421 8.297637 7.436115 3.628168 0.000000 2.879451 5.255022 2.398382 2.559172 4.599533 8.793329 5.269981 2.078736 8.315650 8.409761 0.000000 1.830609 4.253819 2.928969 3.314040 4.073525 7.376028 4.741023 1.471529 6.909070 6.904834 1.538683 0.000000 3.417096 4.930464 2.944400 1.210459 3.270402 9.117030 4.103631 1.365855 8.187903 8.726235 1.547780 2.105698 0.000000 4.159383 6.716431 1.427067 3.286287 5.575628 9.822906 6.598633 3.265366 9.549606 9.200977 1.512108 2.648072 2.572452 0.000000 3.797540 1.811992 7.557354 6.620718 4.773906 4.246950 3.955886 4.623123 2.410804 4.644176 6.160578 4.845562 5.862285 7.479498 0.000000 2.582291 2.742019 4.714878 3.109305 2.300750 7.205786 2.377186 1.372527 5.900348 7.027126 3.207908 2.389601 2.430718 4.556461 3.516858 0.000000 3.505044 2.775711 7.271199 7.070175 5.557881 3.176171 5.162646 4.833591 2.358694 3.340867 6.072268 4.623252 6.116285 7.240659 1.518795 4.065587 0.000000 5.001297 3.991399 8.511412 8.438243 6.557348 2.354224 6.200232 6.185053 1.468961 2.457415 7.511014 6.022243 7.509890 8.611272 2.349057 5.397614 1.515699 0.000000 1.754490 1.720259 5.371809 4.153255 3.539129 6.132762 2.996165 2.297198 5.006804 6.258725 3.598901 2.564480 3.332535 5.031895 2.703994 1.344031 3.122833 4.569568 0.000000 5.169882 2.796046 9.083362 8.018870 5.995889 3.913543 4.891525 6.119944 1.476057 4.797511 7.644557 6.353123 7.327191 8.986198 1.527219 4.945210 2.402408 2.360779 4.117344 0.000000 4.446166 7.332581 2.404629 4.717921 6.885399 9.774247 7.749326 4.380859 9.903778 9.182130 2.504220 3.328246 3.912717 1.523602 8.044125 5.564455 7.558880 8.898261 5.730534 9.506907 0.000000 5.623677 5.135081 9.091420 9.459728 7.845956 1.233883 7.575272 7.146062 2.400811 1.395437 8.197489 6.711608 8.436805 9.177746 3.699115 6.525593 2.510915 1.491474 5.602107 3.624964 9.231380 0.000000 4.012643 3.235969 5.622097 3.345606 1.349766 7.977290 1.218167 2.437582 6.245763 7.810248 4.348772 3.748597 3.162324 5.597109 3.896421 1.464240 4.828579 5.953051 2.503219 5.107541 6.780487 7.258822 0.000000 7.081788 7.373606 9.760896 10.943016 9.548353 2.875329 9.685197 8.587635 4.845585 1.457298 9.339217 7.887838 9.823633 10.007177 6.012649 8.289667 4.642591 3.829330 7.476816 6.105537 9.793522 2.499292 9.166546 0.000000 6.090626 6.242455 8.259663 9.266648 7.487103 3.649595 7.944742 6.926516 4.189449 1.460712 8.035860 6.518227 8.230689 8.720840 4.713920 6.636873 3.553115 2.847311 6.128797 5.120679 8.837776 2.502197 7.325624 2.465595 0.000000 2.890318 5.228687 3.351552 2.955995 5.241803 8.928564 5.487418 2.787227 8.507579 8.810510 1.100732 2.225996 2.184157 2.151155 6.377582 3.606371 6.330226 7.822579 3.739782 7.787600 2.727002 8.471618 4.755269 9.705657 8.602826 0.000000 2.492758 4.895215 2.639783 4.030354 4.433057 7.258413 5.434670 2.139041 6.989880 6.463050 2.252807 1.094742 2.853709 2.815687 5.122352 3.085551 4.664062 5.920195 3.278236 6.624736 3.320101 6.488185 4.349942 7.373713 5.934339 3.094158 0.000000 4.993618 7.369527 2.049689 3.156845 5.929382 10.819711 6.929250 3.871101 10.433466 10.257874 2.157348 3.543654 2.840851 1.096081 8.275098 5.128082 8.163651 9.562280 5.718240 9.771959 2.142174 10.190427 5.998096 11.089298 9.768139 2.516084 3.839955 0.000000 4.165060 2.400144 7.293095 6.315559 4.024828 4.960526 3.534516 4.351676 2.986654 4.923935 6.133289 4.813761 5.631386 7.387899 1.098002 3.262295 2.147149 2.754765 2.872912 2.147272 8.106657 4.202886 3.369397 6.359417 4.671221 6.508594 5.002073 8.157200 0.000000 3.245057 2.855195 7.432539 7.293821 6.225779 2.919066 5.651568 5.123952 2.763880 3.583015 6.040703 4.683534 6.297144 7.221286 2.188621 4.425673 1.098092 2.161960 3.260411 2.871900 7.365183 2.636614 5.364581 4.663871 4.115345 6.132870 4.817260 8.145260 3.062149 0.000000 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7.565811 6.642562 8.055840 8.760866 2.937164 6.742766 2.202660 1.109527 5.358134 3.156922 8.585394 2.183276 7.751347 4.172032 2.783957 7.170601 6.949324 9.544822 2.963912 3.075518 2.437055 0.000000 5.294023 2.792947 9.767915 8.594959 7.280588 3.716803 5.239920 6.808721 2.179011 5.057970 8.120793 6.911081 7.884910 9.506025 2.192588 5.610684 2.855265 3.043994 4.471250 1.115211 9.904242 3.805959 5.888662 6.074322 5.770189 8.100263 7.255041 10.276312 3.087863 2.788975 3.911947 3.964334 0.000000 5.053126 3.200195 9.312058 8.863451 7.447061 4.655032 5.683173 6.738604 2.154576 5.773654 7.981853 6.594587 7.968418 9.199403 2.204409 5.683591 3.386425 3.325773 4.514294 1.103904 9.424149 4.530670 6.128482 6.985521 6.259688 8.083947 6.672224 10.102391 2.435792 3.859060 4.261298 3.825248 1.795819 0.000000 6.292951 4.747096 11.041575 10.192249 9.377342 2.151482 7.497469 8.403991 1.031242 3.794481 9.285647 8.151464 9.380583 10.607756 3.254227 7.424807 3.155220 2.082296 6.106069 2.123386 10.700605 2.424771 7.985773 4.733384 4.754049 9.071493 8.442303 11.408920 3.820799 3.393941 4.134761 2.808941 2.386759 2.722590 0.000000 4.150365 7.166722 2.660637 5.310782 6.888014 10.747309 7.873308 4.330663 9.013784 9.622975 2.820615 3.036569 4.281998 2.182351 7.172936 5.492124 7.455082 8.393144 5.532327 8.576366 1.104501 9.622553 6.777591 10.944977 8.563609 3.138913 2.665690 3.100918 6.396146 8.153756 6.641283 7.940274 9.309289 8.671350 10.031525 0.000000 5.683805 8.642806 2.615540 5.551618 7.606163 12.335773 8.964295 5.281007 10.723260 11.085792 3.508950 4.285577 4.819483 2.169071 8.817432 6.623501 9.028023 10.036039 6.917612 10.261123 1.102507 11.190832 7.773875 12.337718 9.948647 3.811427 4.036736 2.518277 8.104543 9.638582 8.159651 9.599991 10.936433 10.386062 11.731641 1.784519 0.000000 4.722749 7.819167 3.380683 5.115766 7.499200 10.976600 8.520895 4.884509 9.630298 9.552676 2.834152 3.766142 4.337277 2.185641 7.822251 6.119631 7.775327 8.768113 6.172035 9.312796 1.104590 9.791255 7.414431 10.740080 8.351253 2.619088 3.887324 2.521858 7.202432 8.351448 6.812154 8.326110 9.975330 9.599261 10.604897 1.796578 1.793944 0.000000 5.109752 7.107453 0.992107 3.260550 4.507590 12.019295 6.366072 3.121164 10.287792 11.269267 2.702432 3.167522 2.761528 2.037622 8.010490 4.445501 8.561916 9.873893 5.369798 9.390277 3.279751 11.082302 5.109307 12.526699 10.458499 3.723214 3.070051 2.380424 7.527810 8.923173 7.955215 9.800777 9.792097 9.447985 11.244174 3.598022 3.511220 4.164299 0.000000 8.166883 7.333282 12.872794 11.293536 11.541201 2.271878 9.845860 10.290741 4.824561 2.099612 10.607858 10.031475 10.746616 11.989314 6.112147 9.552810 4.834273 4.048149 8.323675 5.862652 12.037952 2.500133 10.222022 1.100023 3.414631 9.970958 10.663426 12.501457 6.804693 4.497268 5.221639 4.519986 5.799464 6.831721 4.393589 11.663844 13.108310 11.560206 13.086857 0.000000 7.740979 7.401798 12.182447 10.437817 11.186000 3.557127 9.749407 9.755811 5.662244 2.131901 9.805883 9.479368 9.982829 11.154359 6.350276 9.200093 4.866871 4.513323 8.069929 6.530677 11.208531 3.198812 9.962678 1.106728 2.757584 9.041029 10.221515 11.541416 6.991264 4.478645 4.900698 4.855020 6.522231 7.579677 5.515020 10.976482 12.266135 10.618694 12.398828 1.801330 0.000000 8.327766 8.167625 12.858919 11.573585 12.245489 3.529693 10.786943 10.633253 5.585399 2.131234 10.596965 10.158368 10.970258 11.858100 6.772246 10.109969 5.378487 4.530733 8.860957 6.766024 11.707454 3.195102 10.977489 1.106622 2.797421 9.848086 10.761912 12.344432 7.244606 5.304047 5.450215 4.583607 6.952146 7.696208 5.366991 11.354113 12.731700 11.108769 13.186126 1.800585 1.798953 0.000000 6.540093 7.255561 10.772937 9.900973 10.963780 4.374885 9.879958 8.955069 5.284722 2.113018 8.580066 8.257644 9.196609 9.708100 5.820399 8.701603 4.414301 3.892754 7.486353 6.309125 9.404916 3.327338 9.798564 2.650503 1.105888 7.780223 8.821455 10.202197 6.002106 4.696943 4.023033 3.515026 6.783672 7.186781 5.537606 9.067025 10.391009 8.752971 11.200907 3.679690 2.929123 2.502560 0.000000 5.419315 6.026030 9.661580 8.347349 9.463864 4.272003 8.423700 7.584344 5.022456 2.141045 7.327401 7.080164 7.748230 8.585140 4.934296 7.298395 3.430742 3.549859 6.178976 5.682948 8.525923 3.167076 8.331443 2.901786 1.108272 6.521783 7.796246 9.010086 5.275735 3.477411 2.897935 3.524928 6.008826 6.663188 5.387949 8.296708 9.569600 7.917055 9.973807 3.837096 2.732801 3.367957 1.791684 0.000000 4.907863 5.686501 9.338835 8.665250 9.458155 3.961265 8.390056 7.435844 3.978110 2.134561 7.234952 6.710841 7.846445 8.403301 4.177617 7.140059 2.898616 2.543350 5.870909 4.831089 8.156088 2.697486 8.274347 3.427077 1.099495 6.571128 7.209509 9.017756 4.250488 3.473817 2.438652 2.039114 5.445513 5.651259 4.496951 7.710484 9.175947 7.652931 9.759402 4.220520 3.809312 3.703328 1.782966 1.792513 0.000000 5.935767 5.116897 6.089346 4.203269 0.994677 10.642182 2.399346 3.764033 9.153013 10.796346 5.703041 5.182309 4.326515 6.545868 6.935013 3.224446 7.774349 9.200228 4.457606 7.809596 7.889554 10.197911 1.958574 11.861943 10.642427 6.429771 5.544954 6.856040 7.086717 7.612889 7.779605 9.707518 7.603985 7.865189 9.811491 7.869360 8.547101 8.474790 5.342197 12.007759 11.710114 12.822629 11.678717 10.149874 10.195306 0.000000 0.2939714 0.0884161 0.0755382 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= 291 291 291 292 292 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 20100 NPrTT= 100267 LenC2= 15687 LenP2D= 46368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.39D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 284 284 284 284 284 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1918.45777528121 -1917.51355038026 0.944224900953 -1918.64412255861 -1.130572178355 -1918.93409201386 -0.289969455246 -1918.94115411178 -0.007062097919 -1919.02305826911 -0.081904157336 -1919.02882842701 -0.005770157896 -1919.02925887754 -0.000430450530 -1919.02940502859 -0.000146151053 -1919.02941203730 -0.000007008703 -1919.02974475856 -0.000332721267 -1919.02974411759 0.000000640968 -1919.02974557624 -0.000001458649 -1919.02974812504 -0.000002548797 -1919.02974829117 -0.000000166125 -1919.02974829620 -0.000000005031 -1919.02974829732 -0.000000001119 -1919.02974829731 0.000000000009 -1919.02974829726 0.000000000047 -1919.02974830 19 1.914261987435e+03 -9.840046560161e+03 3.345238681133e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 939524096 MDV= 939328979 LenX= 939328979 LenY= 939233674 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.78518658e-01 1.77498296e+00 -1.37171682e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 8 8 8 8 8 7 7 7 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 0.022446630 0.038828142 0.033652708 0.005565700 -0.037000289 0.037769345 0.010269425 0.019802360 -0.019757437 -0.041080927 -0.032591244 -0.010289118 -0.011778786 0.010751201 -0.034071317 0.028211429 0.007239857 0.046166383 0.008249895 -0.051625929 0.012904505 0.028542936 0.003615421 -0.022625060 0.005847799 -0.012329075 0.006306107 -0.004932427 -0.006302716 0.012769031 -0.027395360 0.005919117 0.008244078 -0.011421000 0.017035207 -0.007702076 -0.008310511 0.027977785 0.025059407 -0.000406593 0.011410384 0.020606177 0.004876312 0.010520817 -0.017960572 0.006151010 -0.034978369 -0.025416670 -0.010429009 0.015199382 -0.007981188 0.009797668 -0.013305166 -0.009099054 -0.005513881 -0.004815179 -0.003043612 0.008815266 -0.017986837 0.000389202 0.000392086 0.005802100 -0.005175491 -0.008380391 0.022881554 -0.041941119 0.005998251 0.028399431 0.013094142 0.000887830 -0.002692249 0.003825814 0.002667499 -0.003619492 -0.000057371 0.002768279 -0.001900287 0.001837902 0.003031838 0.005263755 0.003045948 -0.008044477 -0.007016474 0.007472953 -0.004900351 -0.000818661 -0.002822073 0.000944081 -0.000533884 0.004889446 -0.007134720 0.004278632 -0.000913579 -0.003292039 0.002655112 -0.007735737 -0.002307330 -0.004094293 0.005985704 -0.002950262 -0.006022426 -0.002867057 0.011530740 0.007993383 0.004545365 0.006482478 0.000836164 -0.000834123 -0.004028752 0.003764147 -0.001208349 -0.001807718 -0.001554070 0.005725309 -0.005323750 -0.010934761 -0.014165424 0.001369098 -0.003279185 0.004569280 -0.001636793 0.009518983 0.000431525 0.006717632 0.004382798 -0.004800589 -0.000287016 -0.003187958 -0.011716395 0.000222791 0.004639692 -0.001396356 -0.007002092 -0.001771622 -0.001675469 -0.003422488 -0.010355261 -0.004035099 0.051625929 0.014995328 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1919.09159280041 -1919.09223352881 -0.000640728402 -1919.09221799683 0.000015531975 -1919.09224082045 -0.000022823616 -1919.09250876493 -0.000267944482 -1919.09250557846 0.000003186467 -1919.09251085325 -0.000005274782 -1919.09251180563 -0.000000952379 -1919.09251207215 -0.000000266522 -1919.09251208613 -0.000000013983 -1919.09251208640 -0.000000000274 -1919.09251208660 -0.000000000196 -1919.09251208662 -0.000000000018 -1919.09251209 13 1.911806106307e+03 -9.633945688942e+03 3.243807115018e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 939524096 MDV= 939328979 LenX= 939328979 LenY= 939233674 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.130026 -88.126587 -18.807473 -18.775038 -18.774336 -18.762321 -18.741083 -14.064999 -14.049404 -13.981192 -10.040071 -10.026953 -10.006450 -9.998468 -9.995288 -9.978735 -9.972199 -9.955171 -9.951152 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0.902861 0.910192 0.917992 0.933040 0.951913 0.959041 0.964402 0.970716 0.978760 0.991353 0.998240 1.001057 1.013615 1.028776 1.039471 1.045666 1.051529 1.068155 1.079827 1.097174 1.104133 1.112925 1.118642 1.123947 1.145687 1.155902 1.163424 1.180550 1.189844 1.207480 1.247267 1.266451 1.284255 1.308052 1.359316 1.371943 1.436456 1.501760 1.566204 1.597953 1.617383 1.681946 1.688742 1.723892 5.105284 5.121776 5.127469 5.153217 5.282978 5.296915 7.392764 7.492715 22.286716 22.403533 22.410261 22.484859 22.500938 22.514475 22.538229 22.551564 22.562313 22.611081 22.618748 22.623798 22.629999 22.652503 22.691050 31.482937 31.502908 31.530214 41.464914 41.471315 41.526104 41.544437 41.546960 191.639624 191.756988 121.096099 121.095992 29.116106 29.116821 29.118626 29.117332 29.117882 22.044225 22.047054 22.048439 15.956780 15.956200 15.957488 15.957739 15.955319 15.960973 15.954843 15.957409 15.958139 15.957706 15.955078 15.958455 15.957329 15.956515 15.955989 18.393358 18.393854 17.454429 17.453556 17.459910 17.462662 17.473137 17.473091 2.486907 2.466306 2.389569 2.479152 2.830518 2.061810 2.084665 1.663085 1.784473 1.786533 1.939021 1.708697 1.557797 1.748059 1.576936 1.720666 1.610096 1.793804 1.971663 1.632910 1.536036 1.527595 1.474645 1.702397 1.698937 1.331525 1.424464 1.250380 1.150907 1.453627 1.331382 1.651364 1.401940 1.459767 2.349212 1.493943 1.477129 1.348882 1.702117 1.353556 1.215485 1.488556 1.560574 1.569298 1.646306 1.626359 1.250319 1.590210 1.340748 1.791354 1.774950 1.649121 1.738631 1.440098 1.755519 1.558778 1.522967 1.788573 2.059442 2.384028 1.983115 2.101714 2.294197 2.145103 2.425723 1.958460 2.341095 1.943123 1.708197 1.988964 2.157969 2.136526 2.285055 2.157595 2.542952 2.138356 1.586579 1.859657 1.921821 1.223069 1.500484 1.711552 1.513206 1.477763 1.272174 1.504779 1.703761 1.357821 1.326707 1.310058 1.570654 1.285041 1.521227 1.416327 1.390511 1.289728 1.443315 1.934186 1.851178 1.636018 1.270055 1.258718 1.357696 1.306622 1.407257 1.779295 1.819039 1.522302 1.529378 1.352753 1.263857 1.713878 1.435946 1.614223 1.682464 1.846004 1.845642 1.433421 1.633777 1.678656 1.977330 1.330429 1.814844 1.783966 1.758684 1.576685 1.600676 1.500570 1.437395 1.679103 1.744575 2.217479 1.822922 1.808589 1.834239 2.148208 2.084965 1.936673 2.129321 1.994609 2.191251 1.983592 1.871172 2.363391 2.179589 2.574424 2.041726 2.219737 2.356299 2.738715 2.173565 2.123424 2.275577 1.900618 2.149143 2.038599 2.281874 2.179791 1.917971 2.366850 2.594274 2.469034 2.297052 2.492931 2.365988 2.666695 2.386499 2.305836 2.416731 2.341493 2.280429 2.500177 2.325841 2.414755 2.478860 2.474472 2.356699 2.557678 2.457235 2.648859 2.463900 2.468408 2.557015 2.515915 2.527231 2.646502 2.706279 2.635190 2.736852 2.899003 2.718801 2.779345 2.656113 2.788984 2.797080 2.880718 2.855702 2.793459 3.025419 2.809422 2.905549 2.908385 2.984625 2.934457 3.051518 2.858980 2.798508 2.862423 2.978718 2.867536 2.866421 2.836903 2.907150 2.771172 2.900986 2.810654 2.634728 2.711892 2.739932 2.726943 2.734601 2.837037 2.839003 2.788630 2.839483 3.040652 2.863755 2.709025 2.830880 2.884218 2.998227 3.086712 2.952041 3.010480 3.942218 4.127233 3.677740 4.911155 4.827183 5.087677 5.104604 5.187811 13.836790 13.840182 13.880264 13.875377 13.861480 13.860034 29.746006 29.815166 57.406884 57.414165 57.408600 57.403019 57.408289 57.392820 57.397922 57.401629 57.395729 57.405830 57.389331 57.386831 57.377478 57.373975 57.398639 80.072163 80.073963 80.072410 105.853089 105.851878 105.843470 105.841862 105.845073 495.227700 495.355082 1.911806106307D+03 PT27096.600S Sun Jul 2 00:03:31 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S S O O O O O N N N 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 0.373981 0.417913 -0.435970 -0.141966 -0.392097 -0.254355 -0.185752 -0.089243 -0.243548 -0.122992 -0.164243 -0.586508 0.003334 -0.070734 -0.542967 0.560875 -0.399449 -0.295018 -0.880960 -0.457104 -0.712507 0.213567 0.082922 -0.638694 -0.655771 0.293195 0.333915 0.227012 0.314519 0.269149 0.233304 0.275473 0.233587 0.240298 0.289925 0.227360 0.244747 0.214184 0.359663 0.280205 0.227502 0.231243 0.249422 0.238265 0.245121 0.389196 0.00000 -18.76232 -18.74108 -14.06500 -14.04940 -13.98119 -10.04007 -10.02695 -10.00645 -9.99847 -9.99529 -9.97873 -9.97220 -9.95517 -9.95115 -9.95019 -9.94826 -9.93462 -9.93277 -9.92260 -9.90373 -7.73060 -7.72686 -5.75353 -5.74999 -5.74915 -5.74443 -5.74023 -5.73690 -1.01280 -0.98551 -0.95533 -0.94407 -0.93211 -0.92749 -0.86646 -0.84736 -0.79919 -0.75746 -0.73174 -0.71329 -0.70022 -0.68072 -0.67092 -0.65123 -0.64207 -0.60613 -0.59703 -0.57581 -0.56056 -0.54022 -0.52851 -0.50178 -0.50046 -0.48553 -0.47768 -0.47211 -0.46263 -0.44716 -0.44337 -0.43731 -0.43517 -0.42807 -0.40974 -0.40548 -0.40337 -0.38737 -0.38665 -0.38287 -0.37564 -0.37375 -0.37150 -0.36725 -0.36461 -0.35906 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68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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|46 H 1S|2S 0.74109 1.22727 0.97879 1.00700 1.08458 0.87049 1.79308 1.79321 1.80763 0.21171 0.21191 0.20948 0.62980 0.62955 0.81642 0.45380 0.46081 0.83221 0.74112 1.22722 0.97954 1.00563 1.10281 0.86341 1.79015 1.79874 1.80429 0.21162 0.21057 0.20970 0.60039 0.70738 0.77737 0.31243 0.57111 0.71748 1.13237 0.85947 0.94589 0.92147 1.22514 1.07260 1.13554 0.45040 0.29977 0.40897 1.13255 0.85912 0.98231 0.84541 1.03777 1.28052 1.05276 0.34284 0.40922 0.21623 1.13237 0.85936 0.95483 0.89427 1.08620 1.13415 1.22140 0.32434 0.35114 0.45623 1.13251 0.85922 0.96976 0.86534 1.11283 1.13662 1.12918 0.32282 0.34890 0.41726 1.13255 0.85914 0.97578 0.86521 1.16272 1.13130 1.07530 0.34320 0.31365 0.39121 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0.80503 0.88058 0.93839 0.07564 0.11238 0.23137 1.17422 0.81430 0.72692 0.68626 0.93491 0.89223 0.89122 0.23402 0.17289 0.16366 1.17456 0.81406 0.78866 0.25953 0.86553 0.82224 0.78522 0.09933 0.04124 0.15099 1.17457 0.81391 0.80081 0.21978 0.79195 0.88645 0.78482 0.08592 0.14374 0.17600 1.17424 0.81437 0.73305 0.70115 0.83753 0.97091 0.88191 0.12418 0.21957 0.15787 1.17424 0.81442 0.73366 0.70442 0.87897 0.85571 0.95723 0.14527 0.13631 0.21574 0.50769 0.22024 0.50946 0.16757 0.51441 0.26227 0.51006 0.18158 0.50896 0.24503 0.51435 0.24007 0.51714 0.24615 0.51124 0.27816 0.51539 0.24315 0.49038 0.20131 0.50923 0.26268 0.50758 0.24457 0.50905 0.28490 0.48510 0.15590 0.50281 0.21184 0.51070 0.26473 0.51044 0.26235 0.51071 0.25608 0.51004 0.25391 0.51397 0.24096 0.47317 0.14199 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S S O O O O O N N N 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 0.241150 0.369041 -0.451616 -0.158710 -0.414295 -0.294447 -0.250052 -0.159940 -0.327774 -0.121172 -0.175209 -0.469501 0.068364 -0.062232 -0.508890 0.479986 -0.374716 -0.211667 -0.657111 -0.413221 -0.690638 0.198643 0.122068 -0.614783 -0.615973 0.272071 0.322973 0.223319 0.308361 0.246011 0.245583 0.236712 0.210605 0.241460 0.308313 0.228091 0.247845 0.206051 0.358994 0.285354 0.224572 0.227207 0.233207 0.236049 0.245075 0.384841 0.00000 2.02431586e-01 2.53137971e+00 -3.19858814e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5145 6.4341 -0.8130 6.5057 -176.1673 -148.7138 -173.7847 16.2364 9.2910 2.6259 -9.9454 17.5081 -7.5628 16.2364 9.2910 2.6259 -62.9866 72.5324 6.7669 -6.5999 91.2985 56.5259 24.8725 1.4699 8.7917 24.8692 -14275.0204 -3414.7396 -1307.5701 597.2742 485.3969 48.5982 150.1051 532.8290 133.9882 -2268.5712 -2651.6228 -743.4951 79.0080 30.1528 49.4209 0 -1919.0925121 5.491E-9 1.5E-5 -7.3941388,13.0168666,-5.6227278,12.071397,6.9076199,1.9523069 C01 [X(C15H21N3O5S2)] 0.2024316 2.5313797 -0.3198588 @ 0.000015561 -0.000009396 0.000001323 0.000018021 -0.000005545 0.000001084 -0.000009261 -0.000003672 -0.000002417 0.000000864 0.000007563 -0.000003425 0.000032574 0.000003794 -0.000003410 -0.000009195 0.000014532 -0.000005936 -0.000001198 0.000009913 -0.000001246 -0.000018889 0.000046135 0.000028199 -0.000011487 -0.000006625 0.000024186 0.000006021 -0.000005024 -0.000018537 0.000007131 -0.000008503 0.000013790 -0.000009457 -0.000009431 -0.000006812 0.000013470 -0.000028129 -0.000024889 -0.000001377 -0.000003037 -0.000000524 -0.000024608 0.000025159 -0.000000660 0.000051304 -0.000019574 -0.000020505 0.000041622 -0.000019302 -0.000036816 -0.000024106 -0.000003063 0.000043101 -0.000051932 0.000023572 0.000012861 0.000044789 -0.000014818 -0.000005821 0.000002245 -0.000003152 -0.000004707 0.000000140 -0.000009236 0.000028483 -0.000036040 -0.000018516 0.000022711 0.000012939 0.000005660 0.000004735 -0.000011019 0.000012583 -0.000006774 -0.000006927 0.000006067 -0.000007361 0.000003311 -0.000001175 -0.000001550 -0.000002181 -0.000000753 -0.000005922 0.000001090 -0.000008785 0.000001857 -0.000003722 -0.000000944 0.000005012 -0.000000354 0.000004213 0.000006068 0.000013647 0.000013281 -0.000002073 -0.000006511 0.000004761 0.000009759 -0.000001164 0.000000765 0.000002235 -0.000007448 -0.000001582 -0.000011819 0.000000598 -0.000001921 -0.000003991 -0.000001075 -0.000002339 -0.000005559 -0.000003101 -0.000003922 -0.000001836 0.000006268 -0.000000301 -0.000002613 -0.000001293 0.000004495 -0.000001623 0.000003323 -0.000008092 0.000006385 -0.000013755 0.000005860 0.000002735 -0.000004909 -0.000000924 -0.000003526 -0.000001651 0.000002837 -0.000005401 -0.000010896 0.000002043 -0.000018562 -0.000001362 0.000004527 -0.000000206 366.30759999999975 AuxInfo=1/0/N:21,24,25,17,20,14,15,18,11,16,22,13,12,23,19,9,10,8,3,6,4,5,7,2,1/E:(2,3)/CRV:10.3,11.3,12.3,14.3,15.3,20.1,21.1,23.1/rA:46SSOO1OO1O1NNNCCC3CCC3CCC3CCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s8s11;s4s8s11;s3s11;s2;s8;s15;s9s17;s1s2s16;s9s15;s14;s6s10s18;s5s7s16;s10;s10;s11;s12;s14;s15;s17;s17;s18;s20;s20;s9;s21;s21;s21;s3;s24;s24;s24;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000125871 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C15H21N3O5S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 366.30759999999975 0 1 AuxInfo=1/0/N:21,24,25,17,20,14,15,18,11,16,22,13,12,23,19,9,10,8,3,6,4,5,7,2,1/E:(2,3)/CRV:10.3,11.3,12.3,14.3,15.3,20.1,21.1,23.1/rA:46SSOO1OO1O1NNNCCC3CCC3CCC3CCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s8s11;s4s8s11;s3s11;s2;s8;s15;s9s17;s1s2s16;s9s15;s14;s6s10s18;s5s7s16;s10;s10;s11;s12;s14;s15;s17;s17;s18;s20;s20;s9;s21;s21;s21;s3;s24;s24;s24;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7339.inp" -scrdir="/scratch/" chk=000125871-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 000125871 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 32 32 16 16 16 16 16 14 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000274 0.000065 0.090031 0.025423 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.137774e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2559.2400277979 308 708 308 102 102 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 46 46 46 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 0 366.30759999999975 AuxInfo=1/0/N:21,24,25,17,20,14,15,18,11,16,22,13,12,23,19,9,10,8,3,6,4,5,7,2,1/E:(2,3)/CRV:10.3,11.3,12.3,14.3,15.3,20.1,21.1,23.1/rA:46SSOO1OO1O1NNNCCC3CCC3CCC3CCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s8s11;s4s8s11;s3s11;s2;s8;s15;s9s17;s1s2s16;s9s15;s14;s6s10s18;s5s7s16;s10;s10;s11;s12;s14;s15;s17;s17;s18;s20;s20;s9;s21;s21;s21;s3;s24;s24;s24;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.178568 0.000000 4.842318 7.187726 0.000000 4.593599 5.877905 3.809772 0.000000 5.041021 4.634712 5.196930 3.453131 0.000000 6.991019 5.694805 11.828157 10.513116 10.203761 0.000000 4.791301 2.941286 6.839231 4.924070 2.337610 8.354969 0.000000 2.697862 4.065845 3.361199 2.458940 2.776207 9.122866 3.709756 0.000000 5.328721 4.053823 10.055611 9.377231 8.650502 2.714871 6.913449 7.514572 0.000000 6.310985 6.065944 10.977150 9.746779 10.205051 2.326918 8.749431 8.621904 3.767383 0.000000 3.038988 5.593133 2.482765 2.608051 4.731265 9.763961 5.782608 2.146364 8.344864 8.761897 0.000000 1.943759 4.410460 2.945458 3.364575 4.193311 8.901589 4.875099 1.477980 7.185672 8.185939 1.561122 0.000000 3.491314 5.170647 3.088126 1.239435 3.407725 9.843793 4.673048 1.438615 8.508067 9.077557 1.571019 2.126388 0.000000 4.321778 6.990475 1.474201 3.410747 5.601912 11.159375 7.000024 3.303696 9.633963 10.079002 1.543837 2.646556 2.661296 0.000000 3.201650 1.906075 7.863186 7.070629 6.354908 4.356379 4.837843 5.157901 2.373346 4.657790 6.162797 4.961264 6.194198 7.501526 0.000000 2.718912 2.822484 4.721430 3.363087 2.374019 8.224665 2.415927 1.430896 6.606100 8.041283 3.445107 2.469763 2.638521 4.709092 4.239298 0.000000 3.542279 2.906065 8.371657 7.265572 7.163999 3.461100 5.723985 5.723254 2.427926 3.248015 6.349866 5.441194 6.476493 7.746388 1.542781 4.971985 0.000000 4.772871 4.157769 9.596457 8.782705 8.608428 2.446155 7.068558 7.146278 1.487931 2.527045 7.666308 6.712229 7.940607 8.976104 2.417005 6.412433 1.565175 0.000000 1.843045 1.790612 5.424765 4.352406 3.699090 6.931239 2.978966 2.345137 5.256651 6.762945 3.833010 2.649843 3.485875 5.207791 2.883434 1.393346 3.629637 5.034027 0.000000 4.714541 2.808356 9.263695 8.481627 7.365948 3.757937 5.547514 6.535124 1.486877 4.799969 7.677385 6.413283 7.643983 8.992104 1.547200 5.478425 2.421924 2.441928 4.217749 0.000000 4.627066 7.628431 2.399715 4.854810 6.919738 11.263406 8.101315 4.417480 9.700768 10.028377 2.560800 3.327923 4.005583 1.532583 7.779458 5.717108 7.947334 8.985335 5.917653 9.245569 0.000000 6.016845 5.243312 10.833243 9.670614 9.661440 1.275517 8.017827 8.295936 2.489867 1.385986 8.739470 7.944545 8.950371 10.095823 3.751928 7.542232 2.596332 1.551239 6.215803 3.573929 10.123985 0.000000 4.134493 3.243475 5.599535 3.825808 1.402084 8.822262 1.261885 2.540763 7.278562 8.918634 4.646123 3.821647 3.504602 5.790118 5.010234 1.457594 5.843790 7.267982 2.523726 5.991572 6.946188 8.312481 0.000000 7.665089 7.256361 12.265525 10.784014 11.323855 2.783763 9.802355 9.856789 4.948711 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7.565811 6.642562 8.055841 8.760866 2.937164 6.742766 2.202660 1.109527 5.358134 3.156923 8.585394 2.183276 7.751347 4.172032 2.783957 7.170601 6.949323 9.544822 2.963913 3.075519 2.437055 0.000000 5.294023 2.792947 9.767916 8.594959 7.280588 3.716803 5.239920 6.808721 2.179010 5.057970 8.120793 6.911081 7.884911 9.506025 2.192588 5.610684 2.855264 3.043993 4.471250 1.115211 9.904242 3.805959 5.888662 6.074322 5.770188 8.100263 7.255041 10.276312 3.087863 2.788974 3.911946 3.964334 0.000000 5.053126 3.200195 9.312058 8.863451 7.447061 4.655032 5.683173 6.738604 2.154575 5.773654 7.981853 6.594588 7.968419 9.199403 2.204409 5.683591 3.386425 3.325773 4.514295 1.103903 9.424150 4.530670 6.128482 6.985520 6.259687 8.083947 6.672223 10.102391 2.435792 3.859060 4.261298 3.825247 1.795819 0.000000 6.292951 4.747097 11.041576 10.192249 9.377342 2.151481 7.497469 8.403991 1.031243 3.794481 9.285647 8.151465 9.380584 10.607757 3.254227 7.424807 3.155221 2.082296 6.106070 2.123387 10.700605 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11.154359 6.350276 9.200093 4.866871 4.513323 8.069929 6.530678 11.208531 3.198812 9.962677 1.106728 2.757584 9.041030 10.221515 11.541417 6.991265 4.478645 4.900698 4.855020 6.522231 7.579677 5.515020 10.976482 12.266135 10.618694 12.398829 1.801330 0.000000 8.327766 8.167626 12.858919 11.573584 12.245490 3.529693 10.786943 10.633253 5.585399 2.131234 10.596965 10.158368 10.970258 11.858101 6.772246 10.109969 5.378488 4.530733 8.860957 6.766025 11.707454 3.195102 10.977489 1.106622 2.797421 9.848087 10.761912 12.344433 7.244607 5.304048 5.450214 4.583607 6.952146 7.696207 5.366992 11.354112 12.731700 11.108769 13.186127 1.800585 1.798954 0.000000 6.540093 7.255561 10.772938 9.900972 10.963780 4.374885 9.879957 8.955069 5.284722 2.113018 8.580066 8.257644 9.196609 9.708101 5.820399 8.701604 4.414301 3.892754 7.486353 6.309125 9.404917 3.327337 9.798564 2.650503 1.105888 7.780224 8.821455 10.202197 6.002106 4.696944 4.023033 3.515027 6.783672 7.186780 5.537606 9.067025 10.391008 8.752972 11.200908 3.679689 2.929123 2.502560 0.000000 5.419315 6.026030 9.661581 8.347349 9.463864 4.272002 8.423700 7.584344 5.022456 2.141044 7.327402 7.080165 7.748231 8.585141 4.934296 7.298395 3.430742 3.549859 6.178976 5.682949 8.525924 3.167076 8.331443 2.901785 1.108272 6.521784 7.796246 9.010087 5.275736 3.477411 2.897935 3.524929 6.008825 6.663188 5.387949 8.296708 9.569600 7.917056 9.973808 3.837095 2.732800 3.367957 1.791684 0.000000 4.907863 5.686501 9.338835 8.665249 9.458155 3.961265 8.390056 7.435844 3.978110 2.134560 7.234952 6.710841 7.846445 8.403302 4.177617 7.140060 2.898615 2.543350 5.870908 4.831089 8.156089 2.697485 8.274347 3.427076 1.099494 6.571128 7.209509 9.017756 4.250489 3.473818 2.438652 2.039114 5.445512 5.651259 4.496952 7.710483 9.175947 7.652931 9.759403 4.220519 3.809312 3.703328 1.782966 1.792513 0.000000 5.935768 5.116897 6.089346 4.203269 0.994676 10.642183 2.399346 3.764033 9.153013 10.796346 5.703041 5.182309 4.326515 6.545868 6.935014 3.224446 7.774349 9.200227 4.457606 7.809596 7.889553 10.197911 1.958574 11.861943 10.642427 6.429772 5.544954 6.856041 7.086717 7.612889 7.779606 9.707518 7.603985 7.865189 9.811491 7.869359 8.547100 8.474790 5.342197 12.007759 11.710114 12.822629 11.678717 10.149874 10.195306 0.000000 C15H21N3O5S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.30759999999975 AuxInfo=1/0/N:21,24,25,17,20,14,15,18,11,16,22,13,12,23,19,9,10,8,3,6,4,5,7,2,1/E:(2,3)/CRV:10.3,11.3,12.3,14.3,15.3,20.1,21.1,23.1/rA:46SSOO1OO1O1NNNCCC3CCC3CCC3CCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s8s11;s4s8s11;s3s11;s2;s8;s15;s9s17;s1s2s16;s9s15;s14;s6s10s18;s5s7s16;s10;s10;s11;s12;s14;s15;s17;s17;s18;s20;s20;s9;s21;s21;s21;s3;s24;s24;s24;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2939714 0.0884161 0.0755382 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= 20100 NPrTT= 100267 LenC2= 15687 LenP2D= 46368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.39D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 284 284 284 284 284 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1918.50746413006 -1916.71477408571 1.792690044349 -1918.19452274818 -1.479748662470 -1919.00407510802 -0.809552359839 -1919.02569511463 -0.021620006614 -1919.08284163925 -0.057146524617 -1919.09057662203 -0.007734982781 -1919.09190475457 -0.001328132539 -1919.09234922579 -0.000444471221 -1919.09243100663 -0.000081780838 -1919.09244303950 -0.000012032879 -1919.09244561762 -0.000002578119 -1919.09247427449 -0.000028656862 -1919.09247684928 -0.000002574799 -1919.09247487830 0.000001970983 -1919.09247728126 -0.000002402958 -1919.09247736138 -0.000000080122 -1919.09247736544 -0.000000004055 -1919.09247736570 -0.000000000259 -1919.09247736565 0.000000000043 -1919.09247736567 -0.000000000014 -1919.09247737 21 1.911806192591e+03 -9.633946146288e+03 3.243807448533e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307438 IEndB= 307438 NGot= 939524096 MDV= 939328471 LenX= 939328471 LenY= 939233166 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523324 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= 650000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 6.12D+02 1.52D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 2.80D+02 3.11D+00. 138 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 1.77D+00 1.27D-01. 138 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 1.20D-03 2.27D-03. 103 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 2.57D-07 4.01D-05. 15 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 3.16D-11 3.74D-07. 3 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 4.97D-15 8.11D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 673 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.939 -2.591 252.483 23.537 0.779 170.715 548.126 -9.819 481.471 80.402 20.240 323.935 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6295.500S Sun Jul 2 00:30:16 2017 -88.12999 -88.12660 -18.80748 -18.77504 -18.77435 -18.76232 -18.74108 -14.06500 -14.04941 -13.98118 -10.04008 -10.02696 -10.00645 -9.99846 -9.99528 -9.97874 -9.97220 -9.95518 -9.95115 -9.95018 -9.94827 -9.93462 -9.93277 -9.92260 -9.90373 -7.73057 -7.72687 -5.75350 -5.75000 -5.74911 -5.74444 -5.74020 -5.73692 -1.01280 -0.98552 -0.95533 -0.94407 -0.93211 -0.92749 -0.86646 -0.84735 -0.79919 -0.75747 -0.73173 -0.71329 -0.70022 -0.68072 -0.67092 -0.65124 -0.64207 -0.60613 -0.59703 -0.57581 -0.56056 -0.54022 -0.52851 -0.50177 -0.50046 -0.48553 -0.47768 -0.47210 -0.46262 -0.44716 -0.44337 -0.43731 -0.43517 -0.42807 -0.40974 -0.40548 -0.40337 -0.38737 -0.38665 -0.38286 -0.37563 -0.37375 -0.37150 -0.36725 -0.36461 -0.35906 -0.35614 -0.35535 -0.35094 -0.34036 -0.33966 -0.33540 -0.33455 -0.33274 -0.32709 -0.32120 -0.31585 -0.29780 -0.29380 -0.27049 -0.26294 -0.24463 -0.24056 -0.23403 -0.23078 -0.21703 -0.21449 -0.19682 -0.17356 -0.09701 -0.06256 -0.05854 -0.04222 -0.03177 0.00282 0.00589 0.03037 0.03775 0.04948 0.05792 0.06187 0.06613 0.07324 0.07579 0.08295 0.09057 0.09338 0.10222 0.10352 0.10745 0.10898 0.11468 0.12159 0.12476 0.12884 0.13330 0.14243 0.14549 0.15202 0.15646 0.16023 0.16472 0.16653 0.16698 0.17813 0.17861 0.18253 0.18389 0.18897 0.19929 0.20170 0.21078 0.21319 0.21919 0.22586 0.23457 0.23782 0.24472 0.24762 0.25307 0.25672 0.26676 0.27096 0.27506 0.27752 0.27854 0.29451 0.30234 0.30561 0.30688 0.31576 0.31994 0.32813 0.33563 0.34204 0.34873 0.35030 0.35655 0.35806 0.36640 0.37143 0.38468 0.38768 0.38930 0.39525 0.40092 0.40928 0.41601 0.42509 0.42732 0.43270 0.43771 0.45082 0.45575 0.46487 0.47311 0.47610 0.48767 0.50143 0.50623 0.50832 0.51781 0.52403 0.52711 0.54127 0.54963 0.56370 0.58033 0.60737 0.61124 0.62242 0.62486 0.63549 0.64287 0.65280 0.66276 0.66570 0.68684 0.68946 0.71197 0.72121 0.74510 0.76638 0.77737 0.77920 0.78099 0.79216 0.79695 0.81277 0.81717 0.83432 0.83913 0.84154 0.84507 0.85573 0.86646 0.88562 0.89067 0.90287 0.91023 0.91800 0.93307 0.95193 0.95905 0.96440 0.97071 0.97876 0.99133 0.99823 1.00106 1.01360 1.02877 1.03948 1.04566 1.05154 1.06815 1.07982 1.09717 1.10412 1.11292 1.11864 1.12395 1.14566 1.15589 1.16341 1.18049 1.18984 1.20747 1.24726 1.26642 1.28424 1.30804 1.35931 1.37193 1.43647 1.50177 1.56622 1.59795 1.61738 1.68195 1.68873 1.72386 5.10529 5.12180 5.12750 5.15321 5.28298 5.29691 7.39278 7.49271 22.28672 22.40353 22.41026 22.48486 22.50094 22.51448 22.53823 22.55156 22.56231 22.61108 22.61875 22.62380 22.63000 22.65250 22.69105 31.48293 31.50290 31.53022 41.46491 41.47131 41.52610 41.54443 41.54696 191.63965 191.75699 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S S O O O O O N N N 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 0.240872 0.369119 -0.451609 -0.158713 -0.414285 -0.294427 -0.250043 -0.159986 -0.327728 -0.121142 -0.175293 -0.469190 0.068414 -0.062162 -0.508964 0.479788 -0.374898 -0.211732 -0.656925 -0.413082 -0.690596 0.198602 0.122108 -0.614876 -0.615843 0.272053 0.322938 0.223302 0.308363 0.246045 0.245642 0.236754 0.210559 0.241434 0.308304 0.228072 0.247829 0.206037 0.359013 0.285377 0.224579 0.227219 0.233153 0.236022 0.245049 0.384842 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 S O O O O O N N N C C C C C C C C C C C C C C C 0.240872 0.369119 -0.092596 -0.158713 -0.029443 -0.294427 -0.250043 -0.159986 -0.019424 -0.121142 0.096761 -0.146252 0.068414 0.161140 -0.200601 0.479788 0.116790 0.025022 -0.656925 0.038911 -0.008658 0.198602 0.122108 0.122299 0.098382 0.00000 -2.97908174e-01 -2.54142170e+00 5.75207861e-02 3.24938921e+02 -2.59122783e+00 2.52482701e+02 2.35373743e+01 7.79492701e-01 1.70714674e+02 -9.2675 -5.7793 -1.5193 0.0003 0.0010 0.0014 10.7813 14.5258 36.6311 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.6403 13.7906 36.5392 44.5545 47.4874 55.7322 56.9850 66.0169 89.3595 90.6539 101.1338 106.1905 118.7393 128.1593 136.2785 144.4161 148.1660 168.0284 201.6645 206.5096 232.2972 242.6704 252.5100 279.1160 287.7133 312.8437 322.9962 336.2176 360.2324 366.5707 379.5584 396.5367 406.5425 422.0916 439.0503 444.6751 489.9520 501.9883 519.1384 539.0540 570.1118 575.5799 578.5117 594.0221 648.9288 671.8619 705.6839 711.6325 732.6495 767.9175 779.8978 794.7633 814.0850 823.4184 877.7768 890.7209 920.3633 934.6959 935.8563 944.5671 982.9486 994.4509 1022.1396 1029.9247 1043.9754 1051.6235 1053.2563 1056.1668 1064.5343 1092.5662 1099.3067 1101.1231 1124.2850 1132.3497 1133.7909 1142.6019 1160.2298 1168.0486 1173.7024 1187.4361 1214.5170 1236.7224 1237.0124 1242.6473 1260.3991 1266.8846 1270.2720 1288.9134 1301.6828 1304.3846 1319.6700 1340.2425 1363.2355 1374.9464 1388.3213 1393.0099 1413.3429 1436.4546 1445.9185 1458.3334 1465.5150 1470.4635 1474.3495 1478.4924 1489.2627 1496.8685 1497.7626 1501.2835 1587.8809 1606.2393 1728.7305 2910.7477 2947.0172 2961.9917 2965.8885 2973.8183 2994.5403 3012.3522 3036.3587 3042.0107 3049.6181 3055.4156 3056.6512 3091.4017 3091.9978 3105.5529 3107.2186 3117.0508 3123.4945 3420.4694 3532.0814 3546.5611 4.8559 7.4549 4.8948 4.2477 4.0736 6.6066 3.4173 3.4101 6.2371 2.0801 3.6686 2.4735 5.3227 8.1988 2.0082 5.7596 1.5544 4.6428 1.8957 1.7110 4.2780 3.5945 4.7570 4.3261 4.9525 5.5388 4.3760 5.6236 4.2787 1.2895 3.3748 9.0595 5.6308 3.2100 3.8359 5.5073 2.6997 3.5205 3.9328 3.3236 4.7393 2.6759 2.6199 3.1100 7.3467 5.6382 3.0496 8.9985 4.3185 6.7622 4.8326 6.3994 3.8660 3.6678 5.4555 2.1105 3.0634 2.9261 2.7444 1.8488 2.2869 2.7224 2.6394 3.8061 2.0387 1.6418 1.9535 2.1539 2.2939 1.2382 2.8669 2.0464 2.7124 1.9302 1.3854 1.4010 1.6993 2.6363 1.2479 1.2331 1.3175 4.4000 1.2852 1.3136 1.3676 2.0320 2.2841 1.3109 1.1319 1.2879 1.3613 1.3619 1.6955 4.2481 2.7292 1.3173 1.1763 1.3505 1.1617 1.0489 1.0834 1.0520 1.0768 1.0465 1.0498 2.1010 1.8570 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