Gaussian 09 GINC-KIMIK2075 CBGUSER 000129799 EM64L-G09RevD.01 5-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 353.1435095999998 0 1 AuxInfo=1/0/N:23,21,22,19,18,20,16,13,15,14,17,24,25,1,2,3,12,11,8,9,7,6,10,5,4/E:(14,15,16)/CRV:6.3,12.3,20.1,23.1/rA:46FFFOOOOOO1O1NNCCCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s11;s6s13;s7s14;s4s15;s4s5s13;s8s16;s5;s9s11;s19;s12s21;s20;s10s12;s1s2s3s24;s13;s14;s15;s16;s17;s18;s18;s11;s6;s7;s19;s19;s21;s21;s8;s22;s22;s23;s23;s23;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16010.inp" -scrdir="/scratch/" chk=000129799.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000129799 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 19 19 19 16 16 16 16 16 16 16 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 0 0 2 2 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 1 2 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 19 20 21 21 21 22 22 23 23 23 24 25 25 25 16 17 17 19 14 34 15 35 18 40 20 24 13 20 33 22 24 46 14 17 26 15 27 16 28 18 29 30 31 32 21 36 37 23 22 38 39 41 42 43 44 45 25 1.3573 1.3575 1.3572 1.4318 1.4278 1.4272 1.4189 1.4254 0.9724 1.4291 0.972 1.4165 0.9724 1.2282 1.2277 1.4484 1.3832 1.0162 1.4374 1.3882 1.0162 1.5329 1.5358 1.0982 1.5302 1.0978 1.531 1.096 1.5241 1.0982 1.0994 1.0946 1.0949 1.5239 1.096 1.0961 1.5052 1.523 1.0962 1.0967 1.0958 1.0929 1.0938 1.0935 1.0935 1.5003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 17 14 15 18 13 13 20 22 22 24 11 11 11 14 14 17 6 6 6 13 13 15 7 7 7 14 14 16 4 4 4 15 15 18 4 4 4 5 5 13 8 8 8 16 16 31 5 5 5 21 21 36 9 9 11 19 19 19 22 22 38 12 12 12 21 21 41 20 20 20 43 43 44 10 10 12 1 1 1 2 2 3 4 5 6 7 8 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 17 19 34 35 40 20 33 33 24 46 46 14 17 26 17 26 26 13 15 27 15 27 27 14 16 28 16 28 28 15 18 29 18 29 29 5 13 30 13 30 30 16 31 32 31 32 32 21 36 37 36 37 37 11 23 23 22 38 39 38 39 39 21 41 42 41 42 42 43 44 45 44 45 45 12 25 25 2 3 24 3 24 24 113.197 111.3009 107.5105 107.8153 107.1874 123.0907 118.0123 118.7984 123.5385 117.6338 118.8275 110.2439 110.3434 107.1308 110.6201 109.1555 109.2686 109.5259 109.7092 107.3625 111.2481 109.6407 109.2711 109.5882 109.0154 107.1987 109.845 109.7208 111.4204 109.677 107.3942 108.1545 112.373 109.9659 109.1573 109.3422 111.1519 109.1694 108.1407 109.6011 109.4152 108.6225 107.4574 108.1335 111.0377 111.827 109.6152 108.7649 110.4146 109.6311 110.5144 109.1271 108.3709 125.9765 121.8396 112.1753 112.8117 109.0306 109.1864 109.9559 108.1486 107.5678 112.5221 108.7264 107.5873 109.2191 111.2983 107.3206 109.8248 109.7377 109.8016 108.8308 109.5661 109.0596 125.7382 121.9971 112.2644 106.9093 106.7904 111.9149 106.7782 112.0296 112.062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 16 16 16 19 19 19 17 17 17 34 34 34 35 35 35 40 40 40 20 20 20 33 33 33 13 13 33 33 24 24 24 46 46 46 22 22 46 46 11 11 11 17 17 17 26 26 26 11 11 11 14 14 14 26 26 26 6 6 6 13 13 13 27 27 27 7 7 7 14 14 14 28 28 28 4 4 4 15 15 15 29 29 29 5 5 5 36 36 36 37 37 37 9 9 9 11 11 11 19 19 19 38 38 38 39 39 39 10 10 10 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 16 16 16 17 17 17 17 17 17 19 19 19 14 14 14 15 15 15 18 18 18 13 13 13 13 13 13 20 20 20 20 22 22 22 22 22 22 24 24 24 24 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 15 18 29 5 13 30 4 13 30 21 36 37 13 15 27 14 16 28 16 31 32 14 17 26 14 17 26 9 23 9 23 21 41 42 21 41 42 10 25 10 25 6 15 27 6 15 27 6 15 27 4 5 30 4 5 30 4 5 30 7 16 28 7 16 28 7 16 28 4 18 29 4 18 29 4 18 29 8 31 32 8 31 32 8 31 32 22 38 39 22 38 39 22 38 39 43 44 45 43 44 45 12 41 42 12 41 42 12 41 42 1 2 3 1 2 3 62.7673 -174.8455 -57.1594 -179.6652 -60.3492 60.4381 -78.8355 160.004 40.7956 -178.9179 -57.4939 61.8335 179.8491 57.472 -61.1689 -168.7428 71.0078 -49.7254 179.7077 59.5038 -58.7445 -148.1712 89.3446 -29.5089 35.4862 -86.9979 154.1486 -0.0056 178.9351 176.3096 -4.7497 90.0047 -31.1165 -147.0436 -89.7926 149.0862 33.1591 -0.0016 -179.8179 179.7934 -0.0229 66.307 -172.2387 -51.2575 -171.3717 -49.9174 71.0638 -51.1095 70.3447 -168.674 174.8897 -65.0788 54.2472 52.6266 172.6581 -68.0159 -67.5679 52.4636 171.7896 54.1421 173.8846 -63.3072 -67.2051 52.5373 175.3456 171.5971 -68.6605 54.1478 62.478 -56.897 -178.7073 -57.6131 -176.9881 61.2016 -179.4125 61.2125 -60.5978 78.8275 -163.2169 -40.4312 -160.4737 -42.5181 80.2676 -38.2042 79.7513 -157.463 60.7262 -176.8119 -59.5482 -60.6369 61.8251 179.0887 -179.7107 -57.2488 60.0149 -122.1655 -2.57 117.2926 58.8436 178.4391 -61.6983 60.8105 -178.3505 -60.0361 -61.1314 59.7076 178.022 -178.3215 -57.4825 60.8318 -179.8265 60.1083 -59.8914 -0.0023 -120.0676 119.9327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 276 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= 18528 NPrTT= 94983 LenC2= 15162 LenP2D= 46515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.39D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00215 0.00257 0.00374 0.00520 0.00556 0.00654 0.00778 0.00785 0.00991 0.01074 0.01288 0.01388 0.01423 0.01514 0.01796 0.01959 0.02424 0.02926 0.03169 0.03272 0.03423 0.03900 0.04061 0.04346 0.04534 0.04724 0.04880 0.04934 0.05145 0.05243 0.05413 0.05534 0.05698 0.05837 0.05965 0.06173 0.06443 0.06898 0.07029 0.07246 0.07540 0.07594 0.08342 0.08516 0.08674 0.09581 0.09760 0.10547 0.10866 0.11291 0.11396 0.11795 0.12264 0.12743 0.13317 0.13954 0.14513 0.15086 0.15299 0.15973 0.16052 0.16170 0.16385 0.16464 0.16575 0.17187 0.17518 0.18910 0.19266 0.19697 0.20211 0.21886 0.22111 0.23648 0.24007 0.24447 0.24779 0.24906 0.25053 0.25157 0.26278 0.27057 0.27809 0.28368 0.28836 0.29405 0.29721 0.29997 0.30619 0.31624 0.31744 0.33292 0.33687 0.33821 0.33926 0.33984 0.34034 0.34078 0.34129 0.34147 0.34189 0.34208 0.34293 0.34349 0.34393 0.34458 0.34563 0.34766 0.35428 0.38581 0.38853 0.39475 0.40583 0.41207 0.41630 0.42441 0.43803 0.44552 0.44979 0.46904 0.47894 0.49424 0.49936 0.52101 0.52542 0.52848 0.53493 0.54256 0.88788 0.92051 1.69279 RFO step: Lambda=-8.91159652D-08. 1 2 3 0.00134212 0.00000305 0.00000000 0.00000293 0.00000005 0.00000005 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 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 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 2.69960 2.65481 2.66471 2.81194 2.83332 2.66644 2.80418 2.75878 1.88164 2.78684 1.88379 2.76344 1.87541 2.40210 2.39259 2.78618 2.61679 1.93281 2.78746 2.57219 1.96358 2.94944 2.94961 2.09252 2.91776 2.09579 2.90591 2.08529 2.89734 2.10111 2.10873 2.08400 2.09576 2.89521 2.09477 2.09257 2.88113 2.93052 2.08901 2.08986 2.08813 2.07949 2.08492 2.08356 2.08607 2.93601 1.95853 2.04616 1.85971 1.86475 1.86903 2.19802 2.02191 2.03249 2.09710 2.03158 2.15448 1.87052 1.95643 1.89897 1.96077 1.92261 1.85431 1.93257 1.93097 1.83025 1.95994 1.90923 1.89595 1.89826 1.94396 1.83670 1.91661 1.90923 1.95682 1.85429 1.84631 1.90974 2.01545 1.92723 1.90651 1.84904 1.93207 1.88147 1.88534 1.97898 1.93543 1.93043 1.84477 1.94993 1.92160 1.91695 1.89874 1.86475 1.88709 1.92393 1.94134 1.93707 1.90870 2.14467 2.12488 2.01363 1.98057 1.89885 1.91207 1.91424 1.87397 1.88170 1.98376 1.90081 1.86106 1.89191 1.91548 1.90993 1.98565 1.90405 1.89817 1.90500 1.89852 1.86893 2.20855 2.06935 2.00529 1.85860 1.85127 1.98519 1.87201 1.95091 1.93889 1.18141 -2.95107 -0.89927 -3.07378 -1.03410 1.08554 -1.56105 2.65125 0.49896 2.88832 -1.30373 0.78190 1.41395 -0.77065 -2.81173 1.47586 -0.63879 -2.76312 -0.97361 -3.05309 1.16760 -2.64099 1.48316 -0.56242 0.22581 -1.93322 2.30438 -0.12927 3.01526 -2.99460 0.14994 1.28351 -0.82751 -2.88682 -1.84911 2.32305 0.26374 0.00169 -3.13578 3.13366 -0.00381 1.16985 -2.94520 -0.83880 -2.95697 -0.78883 1.31757 -0.89342 1.27472 -2.90207 2.91486 -1.35115 0.82735 0.80727 2.82444 -1.28024 -1.29618 0.72099 2.89950 0.98599 3.11733 -1.01140 -1.18303 0.94830 3.10275 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0.00021 0.00024 0.00021 -0.00015 -0.00014 -0.00031 -0.00018 -0.00017 -0.00034 -0.00024 -0.00023 -0.00040 0.00009 0.00003 0.00012 -0.00001 -0.00007 0.00002 0.00008 0.00001 0.00010 0.00005 0.00006 0.00005 0.00004 0.00005 0.00004 0.00010 0.00012 0.00011 0.00047 0.00029 0.00030 0.00037 0.00019 0.00020 0.00042 0.00023 0.00024 -0.00018 -0.00025 -0.00028 -0.00013 -0.00020 -0.00023 -0.00015 -0.00022 -0.00025 0.00058 0.00054 0.00042 0.00121 0.00117 0.00104 -0.00017 -0.00023 -0.00028 -0.00015 -0.00021 -0.00025 -0.00012 -0.00018 -0.00023 -0.00128 -0.00134 -0.00126 -0.00115 -0.00121 -0.00113 -0.00017 0.00005 0.00012 0.00005 -0.00027 0.00016 0.00008 -0.00003 0.00008 0.00004 0.00003 0.00000 0.00002 0.00006 -0.00003 -0.00011 -0.00012 -0.00003 0.00000 -0.00001 0.00005 -0.00002 0.00000 0.00002 0.00005 0.00001 -0.00005 0.00000 0.00007 -0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00007 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00006 0.00006 0.00009 -0.00009 -0.00023 0.00009 -0.00004 -0.00003 0.00018 0.00001 -0.00015 0.00004 0.00011 0.00010 -0.00014 0.00001 0.00007 0.00004 -0.00008 0.00008 -0.00010 0.00005 0.00002 -0.00007 0.00002 -0.00007 -0.00007 0.00006 0.00011 -0.00015 0.00011 -0.00009 0.00003 0.00001 -0.00005 0.00009 0.00000 0.00006 0.00013 0.00010 -0.00025 -0.00004 0.00002 0.00000 -0.00009 0.00006 -0.00005 0.00005 0.00001 0.00000 -0.00005 0.00000 0.00000 0.00002 0.00003 -0.00001 -0.00010 0.00011 0.00001 0.00002 -0.00002 -0.00007 0.00008 -0.00002 0.00000 -0.00001 0.00006 -0.00007 0.00003 -0.00001 0.00014 -0.00020 0.00004 0.00007 0.00002 -0.00008 0.00003 0.00003 -0.00006 0.00007 0.00002 0.00003 -0.00002 -0.00010 0.00001 -0.00002 -0.00010 -0.00008 0.00032 0.00013 0.00029 0.00026 0.00020 0.00038 -0.00041 -0.00043 -0.00043 0.00026 0.00025 0.00025 0.00018 0.00013 0.00001 0.00002 0.00012 0.00013 0.00000 -0.00007 0.00011 0.00073 0.00066 0.00084 0.00042 -0.00041 -0.00034 -0.00116 0.00025 0.00035 0.00033 0.00028 0.00039 0.00036 0.00013 -0.00007 0.00009 -0.00011 0.00055 0.00049 0.00048 0.00048 0.00043 0.00042 0.00045 0.00040 0.00039 -0.00027 -0.00027 -0.00049 -0.00035 -0.00035 -0.00057 -0.00039 -0.00039 -0.00060 -0.00007 -0.00013 -0.00002 -0.00012 -0.00018 -0.00007 -0.00005 -0.00012 -0.00001 -0.00003 0.00002 -0.00002 0.00003 0.00008 0.00004 0.00007 0.00012 0.00008 0.00030 0.00017 0.00019 0.00019 0.00006 0.00007 0.00027 0.00014 0.00016 -0.00014 -0.00020 -0.00023 -0.00008 -0.00015 -0.00017 -0.00013 -0.00020 -0.00022 0.00509 0.00513 0.00494 0.00591 0.00594 0.00576 -0.00001 -0.00008 -0.00011 0.00001 -0.00006 -0.00009 0.00002 -0.00004 -0.00008 -0.00133 -0.00137 -0.00128 -0.00115 -0.00119 -0.00110 2.69943 2.65486 2.66483 2.81198 2.83305 2.66660 2.80425 2.75875 1.88172 2.78688 1.88383 2.76344 1.87542 2.40215 2.39256 2.78608 2.61666 1.93279 2.78746 2.57218 1.96363 2.94942 2.94961 2.09254 2.91782 2.09579 2.90586 2.08529 2.89741 2.10108 2.10871 2.08399 2.09576 2.89523 2.09475 2.09257 2.88106 2.93052 2.08901 2.08987 2.08813 2.07949 2.08491 2.08354 2.08613 2.93607 1.95861 2.04607 1.85948 1.86483 1.86900 2.19799 2.02208 2.03250 2.09694 2.03162 2.15459 1.87061 1.95629 1.89898 1.96085 1.92265 1.85423 1.93265 1.93087 1.83029 1.95995 1.90916 1.89597 1.89819 1.94389 1.83676 1.91672 1.90908 1.95693 1.85420 1.84634 1.90975 2.01540 1.92732 1.90651 1.84909 1.93220 1.88157 1.88509 1.97894 1.93545 1.93043 1.84468 1.95000 1.92155 1.91701 1.89875 1.86475 1.88705 1.92393 1.94134 1.93709 1.90873 2.14466 2.12478 2.01374 1.98058 1.89887 1.91205 1.91417 1.87405 1.88168 1.98376 1.90080 1.86112 1.89183 1.91551 1.90992 1.98579 1.90385 1.89821 1.90507 1.89854 1.86885 2.20857 2.06938 2.00523 1.85866 1.85128 1.98522 1.87199 1.95081 1.93890 1.18139 -2.95117 -0.89935 -3.07346 -1.03397 1.08584 -1.56079 2.65145 0.49934 2.88792 -1.30416 0.78147 1.41420 -0.77040 -2.81148 1.47604 -0.63866 -2.76311 -0.97359 -3.05297 1.16773 -2.64099 1.48310 -0.56231 0.22654 -1.93256 2.30522 -0.12885 3.01486 -2.99494 0.14877 1.28377 -0.82716 -2.88649 -1.84882 2.32344 0.26411 0.00182 -3.13585 3.13375 -0.00392 1.17040 -2.94470 -0.83832 -2.95648 -0.78840 1.31799 -0.89297 1.27512 -2.90168 2.91459 -1.35143 0.82686 0.80692 2.82409 -1.28080 -1.29656 0.72060 2.89889 0.98592 3.11720 -1.01143 -1.18315 0.94812 3.10269 2.98606 -1.16585 0.98871 0.99030 -1.05022 3.05950 -1.11354 3.12912 0.95566 3.04340 1.00288 -1.17059 1.04515 3.07742 -1.11528 3.09010 -1.16082 0.92967 -1.00884 1.02342 3.11391 0.80554 2.94153 -1.28859 -1.25026 0.88574 2.93880 2.90356 -1.24363 0.80943 -3.09295 -0.96146 1.07125 0.04655 2.17804 -2.07243 0.93913 3.05507 -1.14307 -1.18837 0.92757 3.01262 3.05471 -1.11253 0.97252 -3.09903 1.07852 -1.01177 0.03898 -2.06665 2.12624 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000014 0.009654 0.001342 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.103981e-07 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 1 2 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 19 20 21 21 21 22 22 23 23 23 24 25 25 25 16 17 17 19 14 34 15 35 18 40 20 24 13 20 33 22 24 46 14 17 26 15 27 16 28 18 29 30 31 32 21 36 37 23 22 38 39 41 42 43 44 45 25 1.4286 1.4049 1.4101 1.488 1.4993 1.411 1.4839 1.4599 0.9957 1.4747 0.9969 1.4623 0.9924 1.2711 1.2661 1.4744 1.3847 1.0228 1.4751 1.3611 1.0391 1.5608 1.5609 1.1073 1.544 1.109 1.5377 1.1035 1.5332 1.1119 1.1159 1.1028 1.109 1.5321 1.1085 1.1073 1.5246 1.5508 1.1055 1.1059 1.105 1.1004 1.1033 1.1026 1.1039 1.5537 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 17 14 15 18 13 13 20 22 22 24 11 11 11 14 14 17 6 6 6 13 13 15 7 7 7 14 14 16 4 4 4 15 15 18 4 4 4 5 5 13 8 8 8 16 16 31 5 5 5 21 21 36 9 9 11 19 19 19 22 22 38 12 12 12 21 21 41 20 20 20 43 43 44 10 10 12 1 1 1 2 2 3 4 5 6 7 8 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 17 19 34 35 40 20 33 33 24 46 46 14 17 26 17 26 26 13 15 27 15 27 27 14 16 28 16 28 28 15 18 29 18 29 29 5 13 30 13 30 30 16 31 32 31 32 32 21 36 37 36 37 37 11 23 23 22 38 39 38 39 39 21 41 42 41 42 42 43 44 45 44 45 45 12 25 25 2 3 24 3 24 24 112.2154 117.2361 106.5537 106.842 107.0877 125.9371 115.8466 116.4529 120.1548 116.4007 123.4424 107.1726 112.0952 108.8031 112.3439 110.1573 106.2442 110.7279 110.6362 104.8653 112.2962 109.3907 108.63 108.7624 111.3809 105.235 109.8136 109.3906 112.1177 106.2431 105.7857 109.4199 115.4766 110.422 109.2349 105.942 110.6994 107.8004 108.0219 113.3875 110.8921 110.6054 105.6975 111.723 110.0997 109.8332 108.7899 106.8424 108.1225 110.2331 111.2304 110.9862 109.3605 122.8803 121.7468 115.3727 113.4781 108.7963 109.5533 109.6777 107.3706 107.8134 113.6612 108.9084 106.6311 108.3982 109.7489 109.4308 113.7693 109.094 108.7569 109.1486 108.7775 107.0819 126.5403 118.5648 114.8945 106.4897 106.0697 113.7431 107.2584 111.7791 111.0904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 16 16 16 19 19 19 17 17 17 34 34 34 35 35 35 40 40 40 20 20 20 33 33 33 13 13 33 33 24 24 24 46 46 46 22 22 46 46 11 11 11 17 17 17 26 26 26 11 11 11 14 14 14 26 26 26 6 6 6 13 13 13 27 27 27 7 7 7 14 14 14 28 28 28 4 4 4 15 15 15 29 29 29 5 5 5 36 36 36 37 37 37 9 9 9 11 11 11 19 19 19 38 38 38 39 39 39 10 10 10 12 12 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 16 16 16 17 17 17 17 17 17 19 19 19 14 14 14 15 15 15 18 18 18 13 13 13 13 13 13 20 20 20 20 22 22 22 22 22 22 24 24 24 24 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 25 25 25 25 25 15 18 29 5 13 30 4 13 30 21 36 37 13 15 27 14 16 28 16 31 32 14 17 26 14 17 26 9 23 9 23 21 41 42 21 41 42 10 25 10 25 6 15 27 6 15 27 6 15 27 4 5 30 4 5 30 4 5 30 7 16 28 7 16 28 7 16 28 4 18 29 4 18 29 4 18 29 8 31 32 8 31 32 8 31 32 22 38 39 22 38 39 22 38 39 43 44 45 43 44 45 12 41 42 12 41 42 12 41 42 1 2 3 1 2 67.6898 -169.0839 -51.5243 -176.1148 -59.2495 62.1971 -89.4414 151.9057 28.5881 165.4886 -74.6982 44.7993 81.0132 -44.155 -161.1002 84.5603 -36.6001 -158.3151 -55.7835 -174.9292 66.8986 -151.3174 84.9791 -32.2242 12.938 -110.7655 132.0312 -7.4067 172.7619 -171.5779 8.5906 73.54 -47.4127 -165.4025 -105.9461 133.1012 15.1114 0.0971 -179.6669 179.5454 -0.2186 67.0275 -168.7473 -48.0595 -169.4218 -45.1965 75.4912 -51.1891 73.0361 -166.2761 167.0091 -77.4155 47.4036 46.2532 161.8286 -73.3523 -74.2656 41.3098 166.1289 56.4933 178.6097 -57.9492 -67.7829 54.3336 177.7747 171.0916 -66.7919 56.6492 56.7417 -60.1745 175.2975 -63.8029 179.2809 54.7529 174.3701 57.4538 -67.0742 59.8654 176.3133 -63.9113 177.0388 -66.5133 53.2621 -57.8181 58.6298 178.4052 46.1617 168.549 -73.8177 -71.6298 50.7575 168.3908 166.3692 -71.2434 46.3898 -177.5047 -55.3813 61.095 2.3289 124.4522 -119.0715 53.8089 175.0471 -65.4864 -68.089 53.1493 172.6157 175.0207 -63.741 55.7254 -177.4846 61.8734 -57.8967 2.2995 -118.3425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 353.1435095999998 AuxInfo=1/0/N:23,21,22,19,18,20,16,13,15,14,17,24,25,1,2,3,12,11,8,9,7,6,10,5,4/E:(14,15,16)/CRV:6.3,12.3,20.1,23.1/rA:46FFFOOOOOO1O1NNCCCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s11;s6s13;s7s14;s4s15;s4s5s13;s8s16;s5;s9s11;s19;s12s21;s20;s10s12;s1s2s3s24;s13;s14;s15;s16;s17;s18;s18;s11;s6;s7;s19;s19;s21;s21;s8;s22;s22;s23;s23;s23;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.181047 0.000000 2.179133 2.179170 0.000000 6.923440 8.718667 7.830427 0.000000 5.200088 6.760458 6.237700 2.329299 0.000000 8.069258 10.018656 9.769265 4.136829 4.802013 0.000000 9.045386 10.907075 10.320607 2.846768 4.447536 2.774340 0.000000 8.904328 10.719843 9.348657 2.956292 5.070417 6.099862 4.269107 0.000000 5.622673 6.919190 7.305115 4.667686 2.991601 4.479645 5.298620 7.620096 0.000000 3.514789 2.904745 2.903676 7.529484 5.505473 9.789924 9.950125 9.447579 6.338039 0.000000 5.303074 7.150439 7.083233 3.707489 2.881020 2.913159 4.338905 6.392373 2.327589 7.009842 0.000000 2.532974 3.358991 3.358148 5.674512 3.533414 7.492055 7.883559 7.961453 4.205933 2.329283 4.683147 0.000000 6.195855 8.061620 7.708070 2.445386 2.400141 2.417017 2.990269 5.157937 2.903771 7.485274 1.448360 5.242411 0.000000 7.221722 9.225812 8.737177 2.867873 3.756069 1.425392 2.418694 4.879029 4.276586 8.837047 2.446188 6.600487 1.532866 0.000000 8.236325 10.224080 9.505073 2.422911 4.172229 2.417519 1.429093 3.733386 5.317775 9.512172 3.797605 7.410311 2.528100 1.530195 0.000000 7.733414 9.678680 8.698982 1.431836 3.628252 3.757886 2.410838 2.389193 5.610880 8.740251 4.188248 6.831677 2.898380 2.505231 1.531028 0.000000 5.689496 7.528107 6.843325 1.427823 1.427249 3.767299 3.483396 4.194950 3.549475 6.621579 2.450110 4.560676 1.535803 2.523195 2.892758 2.387340 0.000000 8.997581 10.871000 9.739851 2.382848 4.704089 4.949509 2.893413 1.416476 6.869891 9.675168 5.662982 7.954065 4.307918 3.876851 2.538405 1.524146 3.693492 0.000000 4.720333 6.142737 5.296959 2.950924 1.418877 6.043346 5.545676 5.084650 4.131684 4.601140 4.002851 3.002681 3.655704 4.859869 5.133778 4.229641 2.349797 5.111401 0.000000 5.070125 6.621393 6.930152 4.586678 3.118706 3.930492 5.253279 7.445219 1.228192 6.469122 1.383200 4.191619 2.489686 3.703750 4.974449 5.325783 3.297280 6.729536 4.206937 0.000000 4.745186 5.654188 5.080293 4.279421 2.393055 7.172714 6.680307 6.390100 4.317741 3.582273 4.903605 2.462246 4.760948 6.126974 6.464570 5.643689 3.685126 6.427354 1.523929 4.685341 0.000000 3.954355 4.645590 4.643205 5.178218 2.922423 7.267351 7.289694 7.597463 3.686459 2.906465 4.650351 1.437350 4.935957 6.407742 7.059554 6.491672 4.234301 7.489650 2.538051 4.063856 1.523033 0.000000 4.632423 6.060430 6.708255 5.912411 4.372109 4.835359 6.591175 8.664132 2.392643 6.539348 2.398056 4.381328 3.783746 4.761099 6.173795 6.554678 4.544479 8.020480 5.218822 1.505235 5.565672 4.640316 0.000000 2.369198 2.371005 2.371220 6.841696 4.810938 8.804199 9.191130 8.877013 5.545406 1.227736 5.981747 1.388240 6.571116 7.874602 8.657407 7.971617 5.799280 9.030899 4.032117 5.501176 3.330154 2.489594 5.487776 0.000000 1.357279 1.357539 1.357247 7.485320 5.631381 9.090611 9.795259 9.386853 6.238198 2.389610 6.271799 2.399235 7.036780 8.181338 9.079461 8.437687 6.355913 9.586332 4.908984 5.915081 4.566499 3.775824 5.600772 1.500292 0.000000 6.851547 8.559962 8.351874 2.760265 2.586249 2.597346 2.750061 5.553342 2.562701 7.767702 2.059341 5.577263 1.098223 2.158831 2.847197 3.367063 2.162861 4.563708 3.984624 2.591015 4.860200 5.013920 4.035010 6.952338 7.588622 0.000000 6.855583 8.953550 8.371246 3.335642 4.159502 2.042258 3.357344 5.007275 4.809239 8.830202 2.632779 6.613117 2.164733 1.097796 2.157655 2.807252 2.852627 4.222351 5.061140 4.006208 6.410992 6.651911 4.804651 7.795522 7.908651 3.060446 0.000000 8.989163 11.042213 10.263803 3.381487 5.221432 2.699859 2.042017 3.972239 6.279161 10.466738 4.592711 8.360761 3.474705 2.162082 1.096018 2.184254 3.885835 2.819546 6.115108 5.837268 7.494112 8.092648 6.921118 9.576623 9.898191 3.841782 2.450337 0.000000 7.295527 9.317073 8.206488 2.058189 3.917474 4.093569 3.362181 2.480007 5.983922 8.599602 4.274604 6.725136 3.237291 2.754765 2.167579 1.098219 2.604776 2.151207 4.298895 5.508729 5.802995 6.610322 6.566332 7.768602 8.060058 3.975366 2.609022 2.528129 0.000000 5.092369 7.063845 6.202960 2.068382 2.073271 4.152142 4.223859 4.235993 4.150266 6.428553 2.656455 4.406243 2.165606 2.824623 3.307403 2.645298 1.099385 3.993801 2.467832 3.632518 3.916672 4.417283 4.607097 5.517113 5.849802 3.066239 2.715604 4.119360 2.381231 0.000000 9.818535 11.761554 10.631034 3.329178 5.654109 5.025908 3.031189 2.033451 7.591605 10.695541 6.232194 8.913383 4.896885 4.142062 2.676806 2.172343 4.529329 1.094631 6.140315 7.379390 7.485434 8.494536 8.626858 10.004955 10.486904 5.156697 4.425588 2.521964 2.632457 4.771366 0.000000 9.382978 11.146554 10.100939 2.520306 4.689259 5.266440 2.806443 2.042191 6.795020 9.720692 5.939289 8.062058 4.518754 4.309541 2.978446 2.182362 3.924014 1.094885 5.150103 6.849876 6.297989 7.410377 8.239268 9.169355 9.878915 4.521593 4.869562 3.425160 3.050994 4.463084 1.789319 0.000000 5.099422 7.070881 6.953288 4.204590 3.587769 3.055507 4.845916 6.619673 3.205887 7.284446 1.016233 4.981473 2.124391 2.608479 4.055179 4.452184 2.965243 5.972971 4.508548 2.073707 5.500657 5.215362 2.493956 6.169606 6.216940 2.942736 2.370924 4.673521 4.305565 2.804570 6.454419 6.410787 0.000000 8.773802 10.782767 10.448775 4.654121 5.614915 0.972401 2.998883 6.196649 5.448924 10.625651 3.776622 8.335735 3.255899 1.952275 2.547423 3.986424 4.461437 5.031811 6.790766 4.855645 7.998677 8.159328 5.663577 9.620757 9.837674 3.499444 2.281456 2.409846 4.243303 4.739017 4.899020 5.444206 3.753948 0.000000 9.831034 11.695403 10.996397 3.280631 5.143877 3.602324 0.972030 4.005986 6.214729 10.625954 5.278230 8.637189 3.901533 3.250685 1.958865 2.651758 4.188287 2.592955 6.120209 6.206826 7.263134 8.004938 7.554172 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2.989167 4.658691 5.550510 7.583530 0.000000 3.650753 2.958842 2.919337 7.220916 5.027746 9.332907 9.257366 9.186219 5.102324 0.000000 4.738635 6.887063 6.160511 3.816485 3.062771 2.943020 4.418517 6.391438 2.333339 6.708029 0.000000 2.703300 3.430314 3.451053 5.563045 3.240975 7.108497 7.212153 7.970456 2.813343 2.346885 4.602751 0.000000 5.712174 7.682293 6.973555 2.517676 2.406252 2.485997 3.053689 5.171986 2.946457 6.979584 1.474385 4.865822 0.000000 7.104852 9.161021 8.355944 2.907897 3.778519 1.459883 2.454299 4.980820 4.361964 8.507803 2.443091 6.424265 1.560776 0.000000 8.265669 10.189466 9.347794 2.420516 4.143525 2.470640 1.474732 3.864752 5.472118 9.146609 3.826046 7.173615 2.578484 1.544014 0.000000 8.194525 9.981380 8.920330 1.488012 3.669854 3.816610 2.488569 2.463186 5.743787 8.589385 4.225789 6.887648 2.967131 2.521550 1.537741 0.000000 5.750498 7.503422 6.539061 1.499330 1.411018 3.867472 3.519054 4.128826 3.506216 6.268524 2.518211 4.467983 1.560868 2.593188 2.953934 2.479762 0.000000 9.515976 11.168573 10.099835 2.409601 4.725463 5.063702 3.064378 1.462347 7.086790 9.491189 5.734917 7.955573 4.414377 3.930440 2.596851 1.533206 3.773029 0.000000 4.931790 6.080447 5.062305 3.168886 1.483906 6.214245 5.629454 5.105127 3.880505 4.154071 4.152583 3.022848 3.744280 5.041109 5.321173 4.511706 2.471731 5.365490 0.000000 3.556970 5.705939 5.283670 4.758260 3.341478 4.000746 5.427739 7.458418 1.271135 5.912609 1.384744 3.764881 2.547116 3.737001 5.067475 5.429017 3.365390 6.892043 4.268220 0.000000 5.005629 5.638796 5.062073 4.242225 2.422120 7.230214 6.433513 6.088110 4.262692 3.288310 5.205627 2.533122 4.804237 6.198374 6.420511 5.698106 3.729530 6.385635 1.532078 5.015631 0.000000 4.171384 4.715924 4.725345 4.959934 2.810247 7.117790 6.641387 7.213102 3.432682 2.867596 5.012464 1.475059 4.829718 6.345727 6.795017 6.401586 4.210512 7.255559 2.577834 4.465183 1.550762 0.000000 3.348928 5.579391 5.171529 6.138665 4.750654 4.838094 6.735026 8.729475 2.445345 6.465165 2.459949 4.578805 3.874920 4.785665 6.248082 6.665533 4.708691 8.174176 5.468441 1.524630 6.207220 5.586517 0.000000 2.498400 2.450965 2.445197 6.641051 4.351180 8.296080 8.490075 8.864468 3.928313 1.266105 5.615519 1.361145 6.030113 7.567864 8.350326 7.951522 5.525679 8.999209 3.764577 4.719127 3.192227 2.458794 5.223815 0.000000 1.428564 1.404866 1.410105 7.502526 5.251740 8.558337 9.228677 9.807712 4.131056 2.428593 5.719630 2.459069 6.480434 7.950618 8.951002 8.671843 6.204396 9.866497 4.806013 4.661034 4.578953 3.847612 4.691290 1.553669 0.000000 5.781411 7.616691 7.218921 2.837503 2.471965 2.685639 2.851145 5.585816 2.700039 6.899760 2.110068 4.672390 1.107314 2.203017 2.940466 3.493920 2.151608 4.761414 3.946114 2.712576 4.691321 4.478850 4.151996 5.954819 6.524261 0.000000 7.214532 9.345262 8.324048 3.406666 4.268182 2.047431 3.403423 5.144389 4.817900 8.794902 2.588202 6.826423 2.194399 1.109043 2.169795 2.802374 2.963821 4.226768 5.336429 3.965072 6.648620 6.899800 4.760787 7.849315 8.089245 3.102653 0.000000 9.198445 11.185513 10.292392 3.406911 5.226014 2.705693 2.061017 4.233712 6.420787 10.214736 4.605265 8.240745 3.526403 2.175549 1.103489 2.204568 3.981221 2.874835 6.360950 5.900671 7.501306 7.896040 6.948245 9.402887 9.941243 3.922741 2.472622 0.000000 8.115125 9.963222 8.690508 2.133212 3.974627 4.101026 3.448433 2.696866 5.955814 8.664797 4.195550 7.072722 3.227526 2.728868 2.189534 1.111861 2.663380 2.170291 4.616526 5.460731 5.976761 6.761119 6.533203 8.018841 8.606455 4.022540 2.553256 2.604234 0.000000 5.744814 7.543199 6.271481 2.125122 2.118068 4.326560 4.317683 4.166067 4.000215 6.364709 2.709678 4.794396 2.218960 2.970188 3.425190 2.726878 1.115893 4.022439 2.614033 3.619015 4.092685 4.743864 4.721906 5.651753 6.176426 3.084706 2.917874 4.295980 2.436552 0.000000 10.346289 12.085692 10.945423 3.383934 5.698973 5.301273 3.528749 2.056037 7.897787 10.498417 6.325914 8.938327 5.081664 4.293913 2.911588 2.174630 4.617112 1.102804 6.353814 7.575018 7.444001 8.305725 8.765669 9.973361 10.764628 5.508021 4.427363 2.759635 2.496833 4.738693 0.000000 9.791465 11.369497 10.495378 2.679686 4.882387 5.192896 2.699073 2.137504 7.183998 9.639880 6.073199 8.045244 4.646074 4.239588 2.809380 2.175887 4.128627 1.109031 5.633124 7.139105 6.442111 7.205252 8.507878 9.165076 10.127778 4.736079 4.774298 3.138799 3.091783 4.629163 1.798334 0.000000 5.283303 7.511073 6.659692 4.375318 3.962828 2.791036 4.767032 6.715855 3.211733 7.523138 1.022800 5.501778 2.129507 2.462742 3.963110 4.472256 3.189033 6.003197 4.966305 2.055594 6.124270 5.996113 2.541657 6.417392 6.352760 2.902360 2.230259 4.536512 4.262708 3.132757 6.437124 6.447003 0.000000 7.934280 9.936078 9.534278 4.256768 4.957394 0.995722 2.330746 6.296301 4.857546 9.503815 3.524328 7.240738 2.806799 1.987723 2.500731 3.946093 4.124574 5.016763 6.397282 4.436811 7.263948 7.092352 5.413653 8.502630 8.889910 2.634218 2.847645 2.772598 4.472525 4.783937 5.303109 4.930812 3.592523 0.000000 8.097111 9.755385 9.250652 2.287927 3.627813 3.421782 0.996861 4.123353 5.127453 8.470580 4.329977 6.492345 2.886463 2.809201 2.005105 2.483712 3.059394 3.029153 4.889074 5.199798 5.564688 5.796465 6.618156 7.773152 8.628132 2.522010 3.793927 2.854611 3.526639 3.995721 3.763342 2.561027 4.869898 2.934007 0.000000 4.213125 5.452851 4.155872 3.858187 2.110464 6.412217 6.279823 5.777589 3.749060 3.821013 3.979811 2.840564 3.955826 5.266873 5.788175 5.034778 2.847673 6.039166 1.108504 3.967351 2.192266 2.945102 4.931845 3.325924 4.099791 4.331343 5.378804 6.781840 4.926029 2.641482 6.944633 6.439789 4.693044 6.740952 5.642938 0.000000 5.945698 7.054568 5.857689 2.919570 2.136528 6.531835 5.645173 4.279133 4.871527 4.946399 4.767856 4.098198 4.166784 5.224542 5.242058 4.159746 2.667758 4.785071 1.107342 5.124576 2.188304 3.526330 6.322883 4.727851 5.767509 4.484916 5.444946 6.215119 4.202856 2.629343 5.756665 5.139108 5.477317 6.718458 4.924485 1.807994 0.000000 5.135191 5.426826 4.710635 5.115473 3.376358 8.205077 7.466598 6.679366 5.043016 2.741039 6.011622 2.860837 5.741034 7.125303 7.363363 6.525724 4.591352 7.156365 2.158864 5.753855 1.105454 2.186641 6.792965 3.027273 4.427513 5.722321 7.474333 8.423699 6.689086 4.753071 8.194761 7.285958 6.877962 8.297356 6.608916 2.457095 2.586274 0.000000 6.029088 6.604953 6.151113 4.125664 2.777968 7.422583 6.201405 5.718864 4.928515 4.154782 5.773035 3.449045 5.111005 6.388938 6.363967 5.596522 3.996875 6.051781 2.168968 5.717845 1.105905 2.156831 7.025384 4.177836 5.620284 4.877467 6.946729 7.432223 6.030527 4.511829 7.143419 5.961690 6.707870 7.331147 5.263190 3.093522 2.439893 1.786908 0.000000 8.960600 10.330539 9.162371 2.380454 4.156857 6.301958 4.409739 0.992422 7.003648 8.280644 6.068285 7.143809 4.862863 4.975217 4.024646 2.586249 3.641310 1.994048 4.261302 7.005794 5.151234 6.323885 8.325395 8.014413 9.031837 5.201305 5.231481 4.619769 2.912500 3.757975 2.871484 2.424697 6.521437 6.312378 3.947690 5.013090 3.411058 5.728089 4.750001 0.000000 4.706822 4.744970 5.095036 5.894548 3.857455 8.108531 7.497990 8.001564 4.334085 2.705264 6.076936 2.110253 5.881976 7.384046 7.767882 7.361830 5.266686 8.106331 3.508483 5.446888 2.169686 1.104988 6.492247 2.673491 4.150673 5.443688 7.978892 8.871139 7.771192 5.814941 9.180931 7.973811 7.065777 8.014762 6.609849 3.886356 4.338205 2.456549 2.491114 7.074713 0.000000 4.540390 5.367654 5.501160 4.522333 2.521465 6.349171 5.812732 6.955653 2.974042 3.905402 4.558044 2.077464 4.226336 5.701986 6.126200 5.925036 3.846552 6.797901 2.873254 4.076966 2.183810 1.100420 5.344648 3.319370 4.523813 3.676997 6.387167 7.221907 6.416608 4.594496 7.835908 6.640811 5.577051 6.220624 4.974642 3.406027 3.797421 3.092023 2.455685 6.123634 1.800261 0.000000 4.206459 6.451296 5.777991 6.309497 5.246831 4.665271 6.835992 8.728143 3.365794 7.301615 2.574442 5.493152 4.041225 4.642445 6.156931 6.609205 4.923412 8.141289 5.964227 2.213077 6.896778 6.455285 1.103290 6.095371 5.513268 4.534835 4.385884 6.721118 6.334802 4.762442 8.612988 8.579093 2.209114 5.396396 6.853973 5.379749 6.691259 7.468073 7.703831 8.431609 7.416261 6.219794 0.000000 2.439749 4.660973 4.183152 6.596483 4.950526 5.839807 7.538513 9.136276 2.738238 5.779738 3.204652 4.176578 4.566692 5.624366 7.026602 7.255064 5.110172 8.737267 5.386168 2.154055 6.021186 5.385413 1.102574 4.559463 3.796971 4.859563 5.555068 7.783740 7.064907 5.014385 9.383620 9.107325 3.377407 6.407321 7.322551 4.691462 6.283310 6.447201 6.949155 8.657016 6.223599 5.353162 1.797488 0.000000 3.732232 5.800886 5.789516 6.854227 5.460841 5.085601 7.103761 9.527731 2.768251 6.979574 3.169306 5.043917 4.476039 5.314285 6.783371 7.375639 5.488373 8.870001 6.282428 2.150689 6.865964 6.043950 1.103899 5.714392 5.133065 4.537525 5.407797 7.449672 7.345813 5.647380 9.455766 9.107066 3.251667 5.555768 7.019613 5.832469 7.190888 7.494794 7.635440 9.126599 6.858138 5.698010 1.794414 1.774626 0.000000 2.304911 3.639405 3.677214 5.368648 3.098245 6.321005 6.745487 7.960579 1.833140 3.282333 3.782836 1.039081 4.226726 5.767832 6.676112 6.579825 4.134625 7.776550 3.291239 2.803309 3.187616 2.149072 3.606502 2.119266 2.644002 4.032044 6.164278 7.708833 6.752522 4.493208 8.703716 7.883202 4.663896 6.492690 6.123798 3.044379 4.396715 3.704101 4.053069 7.214120 2.925123 2.270420 4.564156 3.308643 4.027362 0.000000 0.3652088 0.1084854 0.0911382 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= 270 273 275 275 276 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 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= 18528 NPrTT= 94983 LenC2= 15339 LenP2D= 47078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.56D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 277 277 277 277 277 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1441.29372595278 -1441.30483384319 -0.011107890417 -1441.47090265017 -0.166068806974 -1438.55402791405 2.916874736114 -1441.52266386538 -2.968635951324 -1441.67343590217 -0.150772036789 -1441.78231919307 -0.108883290905 -1441.80902823347 -0.026709040394 -1441.87573951467 -0.066711281208 -1441.87685663128 -0.001117116608 -1441.87698202717 -0.000125395884 -1441.87700179701 -0.000019769845 -1441.87722795709 -0.000226160076 -1441.87723075015 -0.000002793059 -1441.87722941226 0.000001337887 -1441.87723145385 -0.000002041594 -1441.87723164323 -0.000000189374 -1441.87723164549 -0.000000002259 -1441.87723164564 -0.000000000154 -1441.87723164576 -0.000000000122 -1441.87723164579 -0.000000000025 -1441.87723165 21 1.437555961709e+03 -8.375728661851e+03 3.003831581174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277938 IEndB= 277938 NGot= 402653184 MDV= 402477443 LenX= 402477443 LenY= 402391738 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. 3.56984618e+00 4.42117117e-01 2.31313148e+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 9 9 9 8 8 8 8 8 8 8 7 7 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 0.036445127 -0.030947624 0.031276381 -0.036602471 -0.023825359 -0.004398130 -0.006752747 0.038552925 0.022052556 -0.002309114 0.017203852 -0.021949448 0.018909851 -0.021054638 0.001152122 -0.008456842 -0.023889546 -0.011867913 -0.002957155 -0.019111576 -0.019555049 -0.022091571 0.018748789 0.016909760 0.006210588 0.010708360 -0.048739515 -0.026873527 0.025029968 -0.028605985 -0.001072366 0.004590701 0.001020029 -0.018654660 -0.000687473 0.017357096 0.003000465 -0.009151414 -0.004077702 0.002014022 0.007161101 -0.008039788 -0.005348775 0.009803662 0.006588490 0.009225846 0.008327898 0.006014603 -0.003082103 -0.015562944 -0.008311716 0.001967962 -0.010231540 -0.002964571 -0.015003021 0.026769701 -0.008821652 -0.002889420 -0.012197136 0.036297823 0.005630948 0.001516430 -0.000550803 -0.000841385 -0.002288340 -0.016670385 -0.007193707 -0.004539186 0.002035481 0.046341806 -0.019555462 -0.003414170 -0.006232170 0.007488385 -0.014836326 0.002619818 0.003443652 -0.004697827 -0.005350757 0.010929742 0.011482772 0.003413644 0.001702802 0.015708675 0.000674801 0.002942739 0.012720669 -0.004953734 0.003378332 0.014800277 0.012502155 -0.011666824 0.003486727 0.000827975 -0.010132452 -0.010970325 0.000233549 -0.004001369 0.003884864 0.015059476 -0.005196258 0.007292167 0.012713559 0.007976368 -0.006353832 -0.005032256 0.000130905 0.010788652 0.003057651 0.007927583 0.001636231 -0.003708858 0.004935632 0.000960808 0.003295710 0.001194506 -0.004716182 0.004488960 0.016666497 -0.001475061 -0.004676212 0.000776074 -0.003697029 0.007117373 -0.003761483 -0.002602556 -0.005509408 0.000118983 0.008222504 -0.002052553 -0.001602535 -0.002537349 0.001136706 -0.006092369 0.005001544 0.000756822 -0.002530061 0.003163081 0.048739515 0.013891293 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1441.94578641462 -1441.94584534981 -0.000058935188 -1441.94606109831 -0.000215748493 -1441.94605495801 0.000006140299 -1441.94606400641 -0.000009048406 -1441.94606390939 0.000000097019 -1441.94606446360 -0.000000554203 -1441.94606450124 -0.000000037644 -1441.94606450174 -0.000000000503 -1441.94606450178 -0.000000000035 -1441.94606450178 -0.000000000005 -1441.94606450 11 1.435617423117e+03 -8.408440678395e+03 3.021061262878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277938 IEndB= 277938 NGot= 402653184 MDV= 402477443 LenX= 402477443 LenY= 402391738 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 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0.51086 0.24259 0.51148 0.24028 0.51062 0.27706 0.50213 0.22140 0.50226 0.23772 0.45964 0.12501 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 F F F O O O O O O O N N 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 -0.183244 -0.144461 -0.152787 -0.292904 -0.247695 -0.419899 -0.452527 -0.428926 -0.312152 -0.234635 -0.384588 -0.378557 -0.060010 -0.211923 -0.188736 -0.085186 0.011132 -0.354784 -0.259619 0.283610 -0.423360 -0.359185 -0.777018 0.146342 0.313143 0.291696 0.227401 0.264994 0.228923 0.185518 0.220026 0.212848 0.322326 0.364275 0.362874 0.218197 0.214452 0.251242 0.221836 0.352414 0.246547 0.248235 0.212317 0.276472 0.260020 0.415351 0.00000 2.26881841e+00 -4.55475741e-01 1.07505800e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7668 -1.1577 2.7325 6.4856 -187.7510 -155.5450 -138.4010 -0.4374 -0.3518 -6.0625 -27.1853 5.0207 22.1646 -0.4374 -0.3518 -6.0625 110.9134 -22.2418 23.2280 -81.2210 -35.5478 41.2985 -5.1233 1.4497 -0.3286 -8.6482 -10887.0956 -2956.6750 -951.9709 -411.1952 -400.5608 -669.3137 220.5613 -371.6968 262.9545 -2527.3817 -1818.7344 -628.2474 142.8129 -276.8498 -142.3781 0 -1441.9460645 4.228E-9 2.995E-5 -20.2116222,3.7327705,16.4788517,-0.3252181,-0.2615328,-4.5073122 C01 [X(C13H21F3N2O7)] 2.2688184 -0.4554757 1.075058 @ -0.000026346 0.000044653 -0.000018858 -0.000004833 0.000016832 -0.000001986 -0.000009406 0.000025783 0.000049764 -0.000066186 -0.000054558 0.000019110 -0.000034578 -0.000059591 -0.000040203 -0.000004926 0.000003845 0.000060597 -0.000016060 -0.000013856 0.000018608 0.000011748 0.000014428 0.000011311 -0.000025207 0.000010529 -0.000072618 0.000006359 -0.000043215 -0.000016703 0.000028796 -0.000008617 -0.000049597 -0.000013792 -0.000029939 0.000017747 -0.000062710 -0.000030561 0.000022976 0.000019427 -0.000033042 -0.000011225 0.000034196 0.000035371 -0.000016453 -0.000005449 -0.000007304 0.000034647 0.000109559 0.000052083 0.000020116 0.000024331 -0.000003861 -0.000030123 -0.000018561 0.000041651 0.000020234 0.000027740 0.000042961 0.000138785 -0.000002574 -0.000008568 -0.000017665 -0.000001793 -0.000000776 0.000001751 0.000052956 -0.000024513 -0.000022044 0.000019505 0.000093316 -0.000020034 0.000030289 -0.000111609 -0.000016280 -0.000006130 0.000008022 -0.000007885 -0.000013115 0.000006635 0.000002489 -0.000008093 -0.000016088 0.000015571 0.000002740 0.000010617 -0.000014354 -0.000005693 -0.000002457 -0.000008374 -0.000002216 -0.000004638 0.000003325 0.000001793 0.000001343 0.000001171 -0.000017475 0.000007775 0.000001133 0.000011186 0.000016129 -0.000035559 -0.000003881 0.000010832 -0.000017930 0.000003860 -0.000002113 -0.000007888 0.000004462 -0.000000377 -0.000004229 -0.000003503 -0.000004921 -0.000006368 0.000004606 0.000003155 -0.000000548 -0.000016667 -0.000001348 -0.000015056 0.000002383 0.000001388 -0.000003210 -0.000000282 -0.000003742 -0.000003973 -0.000010770 0.000015544 0.000014992 -0.000010684 0.000003429 -0.000003894 -0.000013064 0.000006311 0.000005936 0.000008057 -0.000006938 0.000002795 353.1435095999998 AuxInfo=1/0/N:23,21,22,19,18,20,16,13,15,14,17,24,25,1,2,3,12,11,8,9,7,6,10,5,4/E:(14,15,16)/CRV:6.3,12.3,20.1,23.1/rA:46FFFOOOOOO1O1NNCCCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s11;s6s13;s7s14;s4s15;s4s5s13;s8s16;s5;s9s11;s19;s12s21;s20;s10s12;s1s2s3s24;s13;s14;s15;s16;s17;s18;s18;s11;s6;s7;s19;s19;s21;s21;s8;s22;s22;s23;s23;s23;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000129799 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C13H21F3N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 353.1435095999998 0 1 AuxInfo=1/0/N:23,21,22,19,18,20,16,13,15,14,17,24,25,1,2,3,12,11,8,9,7,6,10,5,4/E:(14,15,16)/CRV:6.3,12.3,20.1,23.1/rA:46FFFOOOOOO1O1NNCCCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s11;s6s13;s7s14;s4s15;s4s5s13;s8s16;s5;s9s11;s19;s12s21;s20;s10s12;s1s2s3s24;s13;s14;s15;s16;s17;s18;s18;s11;s6;s7;s19;s19;s21;s21;s8;s22;s22;s23;s23;s23;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18055.inp" -scrdir="/scratch/" chk=000129799-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000129799 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 19 19 19 16 16 16 16 16 16 16 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 0 0 2 2 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| 0.000481 0.000091 0.077021 0.025322 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.963445e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2509.8159555567 292 684 292 98 98 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 0 353.1435095999998 AuxInfo=1/0/N:23,21,22,19,18,20,16,13,15,14,17,24,25,1,2,3,12,11,8,9,7,6,10,5,4/E:(14,15,16)/CRV:6.3,12.3,20.1,23.1/rA:46FFFOOOOOO1O1NNCCCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s11;s6s13;s7s14;s4s15;s4s5s13;s8s16;s5;s9s11;s19;s12s21;s20;s10s12;s1s2s3s24;s13;s14;s15;s16;s17;s18;s18;s11;s6;s7;s19;s19;s21;s21;s8;s22;s22;s23;s23;s23;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270188 0.000000 2.268128 2.266607 0.000000 7.161463 8.781965 7.838682 0.000000 5.004778 6.489863 5.740909 2.324028 0.000000 7.550366 9.652183 9.090207 4.215138 4.844896 0.000000 8.581089 10.370456 9.814586 2.825417 4.333508 2.850526 0.000000 9.647808 11.130416 9.904842 2.823377 4.876817 6.264125 4.375857 0.000000 3.218190 5.086067 5.020197 4.798773 2.989167 4.658691 5.550509 7.583529 0.000000 3.650754 2.958842 2.919337 7.220916 5.027746 9.332908 9.257366 9.186220 5.102325 0.000000 4.738635 6.887063 6.160510 3.816485 3.062771 2.943020 4.418516 6.391438 2.333338 6.708030 0.000000 2.703299 3.430313 3.451053 5.563046 3.240975 7.108497 7.212154 7.970456 2.813343 2.346885 4.602751 0.000000 5.712173 7.682292 6.973554 2.517676 2.406252 2.485997 3.053689 5.171986 2.946456 6.979584 1.474385 4.865822 0.000000 7.104852 9.161021 8.355944 2.907896 3.778518 1.459883 2.454299 4.980820 4.361964 8.507804 2.443091 6.424265 1.560777 0.000000 8.265669 10.189466 9.347794 2.420515 4.143524 2.470639 1.474732 3.864751 5.472117 9.146609 3.826046 7.173615 2.578484 1.544014 0.000000 8.194524 9.981379 8.920329 1.488012 3.669853 3.816610 2.488570 2.463185 5.743787 8.589386 4.225790 6.887648 2.967132 2.521550 1.537742 0.000000 5.750498 7.503422 6.539061 1.499329 1.411018 3.867471 3.519054 4.128826 3.506216 6.268525 2.518211 4.467983 1.560868 2.593187 2.953934 2.479762 0.000000 9.515977 11.168573 10.099835 2.409602 4.725463 5.063702 3.064378 1.462347 7.086790 9.491189 5.734917 7.955573 4.414378 3.930440 2.596851 1.533206 3.773029 0.000000 4.931790 6.080447 5.062305 3.168886 1.483907 6.214245 5.629454 5.105127 3.880506 4.154071 4.152583 3.022849 3.744279 5.041108 5.321173 4.511705 2.471731 5.365490 0.000000 3.556969 5.705938 5.283669 4.758261 3.341478 4.000747 5.427739 7.458418 1.271134 5.912609 1.384744 3.764880 2.547116 3.737001 5.067475 5.429017 3.365391 6.892044 4.268220 0.000000 5.005629 5.638796 5.062073 4.242225 2.422120 7.230214 6.433513 6.088109 4.262693 3.288311 5.205628 2.533123 4.804237 6.198374 6.420511 5.698106 3.729531 6.385636 1.532079 5.015631 0.000000 4.171384 4.715924 4.725345 4.959934 2.810246 7.117789 6.641386 7.213101 3.432682 2.867596 5.012464 1.475059 4.829717 6.345726 6.795016 6.401585 4.210511 7.255559 2.577834 4.465182 1.550763 0.000000 3.348928 5.579391 5.171528 6.138664 4.750654 4.838094 6.735025 8.729475 2.445345 6.465165 2.459949 4.578805 3.874919 4.785665 6.248082 6.665534 4.708691 8.174177 5.468441 1.524630 6.207221 5.586516 0.000000 2.498399 2.450964 2.445196 6.641051 4.351180 8.296080 8.490075 8.864468 3.928313 1.266106 5.615519 1.361145 6.030112 7.567864 8.350326 7.951522 5.525679 8.999210 3.764577 4.719126 3.192227 2.458794 5.223815 0.000000 1.428565 1.404866 1.410104 7.502526 5.251740 8.558337 9.228676 9.807711 4.131057 2.428593 5.719630 2.459069 6.480433 7.950618 8.951002 8.671843 6.204396 9.866497 4.806012 4.661033 4.578953 3.847611 4.691290 1.553668 0.000000 5.781410 7.616691 7.218921 2.837503 2.471964 2.685639 2.851144 5.585815 2.700039 6.899760 2.110069 4.672390 1.107314 2.203017 2.940466 3.493920 2.151607 4.761413 3.946114 2.712577 4.691321 4.478850 4.151997 5.954819 6.524261 0.000000 7.214531 9.345262 8.324047 3.406666 4.268182 2.047431 3.403423 5.144389 4.817900 8.794903 2.588202 6.826423 2.194400 1.109044 2.169796 2.802374 2.963821 4.226769 5.336429 3.965073 6.648621 6.899800 4.760787 7.849315 8.089244 3.102653 0.000000 9.198446 11.185513 10.292392 3.406911 5.226013 2.705693 2.061017 4.233711 6.420787 10.214737 4.605266 8.240746 3.526403 2.175549 1.103489 2.204569 3.981221 2.874835 6.360950 5.900671 7.501306 7.896040 6.948246 9.402887 9.941243 3.922741 2.472623 0.000000 8.115126 9.963222 8.690508 2.133213 3.974627 4.101026 3.448433 2.696865 5.955815 8.664798 4.195550 7.072723 3.227527 2.728868 2.189534 1.111861 2.663380 2.170291 4.616526 5.460731 5.976761 6.761119 6.533204 8.018842 8.606455 4.022541 2.553257 2.604234 0.000000 5.744814 7.543199 6.271481 2.125122 2.118069 4.326559 4.317682 4.166066 4.000215 6.364710 2.709678 4.794397 2.218960 2.970187 3.425189 2.726878 1.115894 4.022439 2.614033 3.619015 4.092686 4.743864 4.721906 5.651753 6.176426 3.084706 2.917873 4.295980 2.436552 0.000000 10.346289 12.085692 10.945423 3.383935 5.698973 5.301273 3.528749 2.056037 7.897787 10.498418 6.325914 8.938327 5.081665 4.293913 2.911589 2.174631 4.617112 1.102804 6.353814 7.575019 7.444001 8.305725 8.765670 9.973361 10.764628 5.508021 4.427364 2.759636 2.496833 4.738693 0.000000 9.791465 11.369496 10.495378 2.679686 4.882386 5.192896 2.699073 2.137503 7.183998 9.639880 6.073199 8.045244 4.646075 4.239588 2.809380 2.175887 4.128627 1.109031 5.633123 7.139106 6.442110 7.205251 8.507878 9.165076 10.127778 4.736079 4.774299 3.138799 3.091783 4.629163 1.798335 0.000000 5.283303 7.511073 6.659692 4.375318 3.962827 2.791035 4.767031 6.715854 3.211733 7.523138 1.022800 5.501779 2.129507 2.462742 3.963110 4.472256 3.189033 6.003197 4.966305 2.055594 6.124271 5.996112 2.541657 6.417392 6.352761 2.902360 2.230258 4.536512 4.262708 3.132757 6.437124 6.447003 0.000000 7.934280 9.936078 9.534278 4.256768 4.957393 0.995722 2.330745 6.296300 4.857546 9.503816 3.524328 7.240739 2.806799 1.987723 2.500731 3.946093 4.124574 5.016763 6.397282 4.436812 7.263948 7.092352 5.413653 8.502631 8.889910 2.634218 2.847645 2.772598 4.472526 4.783937 5.303109 4.930812 3.592523 0.000000 8.097110 9.755385 9.250651 2.287927 3.627812 3.421782 0.996862 4.123353 5.127453 8.470580 4.329977 6.492345 2.886463 2.809200 2.005105 2.483712 3.059393 3.029153 4.889074 5.199798 5.564688 5.796465 6.618156 7.773152 8.628132 2.522010 3.793928 2.854611 3.526639 3.995721 3.763342 2.561027 4.869898 2.934007 0.000000 4.213125 5.452850 4.155871 3.858187 2.110465 6.412216 6.279823 5.777589 3.749060 3.821014 3.979811 2.840564 3.955826 5.266873 5.788175 5.034778 2.847673 6.039167 1.108504 3.967351 2.192266 2.945102 4.931845 3.325925 4.099791 4.331343 5.378804 6.781840 4.926030 2.641482 6.944633 6.439789 4.693044 6.740952 5.642938 0.000000 5.945698 7.054567 5.857688 2.919571 2.136529 6.531835 5.645174 4.279133 4.871528 4.946399 4.767857 4.098198 4.166785 5.224543 5.242058 4.159746 2.667759 4.785072 1.107342 5.124576 2.188304 3.526330 6.322884 4.727851 5.767509 4.484917 5.444947 6.215120 4.202857 2.629344 5.756665 5.139108 5.477317 6.718459 4.924486 1.807994 0.000000 5.135191 5.426826 4.710635 5.115473 3.376359 8.205078 7.466599 6.679366 5.043017 2.741040 6.011623 2.860837 5.741034 7.125303 7.363363 6.525724 4.591353 7.156366 2.158865 5.753856 1.105454 2.186642 6.792966 3.027273 4.427513 5.722321 7.474334 8.423699 6.689087 4.753072 8.194761 7.285958 6.877962 8.297357 6.608917 2.457096 2.586274 0.000000 6.029087 6.604953 6.151112 4.125664 2.777969 7.422584 6.201406 5.718864 4.928515 4.154782 5.773035 3.449045 5.111004 6.388938 6.363967 5.596522 3.996875 6.051782 2.168968 5.717845 1.105905 2.156831 7.025384 4.177836 5.620284 4.877467 6.946730 7.432223 6.030527 4.511830 7.143419 5.961690 6.707870 7.331148 5.263190 3.093523 2.439893 1.786908 0.000000 8.960599 10.330538 9.162371 2.380453 4.156857 6.301957 4.409739 0.992422 7.003647 8.280644 6.068284 7.143809 4.862863 4.975216 4.024646 2.586248 3.641309 1.994048 4.261302 7.005794 5.151234 6.323884 8.325395 8.014413 9.031836 5.201304 5.231481 4.619769 2.912499 3.757974 2.871484 2.424697 6.521436 6.312378 3.947690 5.013090 3.411057 5.728089 4.750001 0.000000 4.706822 4.744970 5.095036 5.894548 3.857456 8.108531 7.497990 8.001564 4.334085 2.705265 6.076936 2.110254 5.881975 7.384046 7.767882 7.361830 5.266686 8.106332 3.508484 5.446888 2.169686 1.104989 6.492248 2.673491 4.150674 5.443688 7.978893 8.871139 7.771193 5.814941 9.180931 7.973810 7.065778 8.014763 6.609849 3.886356 4.338205 2.456549 2.491114 7.074712 0.000000 4.540390 5.367654 5.501160 4.522333 2.521465 6.349171 5.812732 6.955652 2.974042 3.905403 4.558044 2.077465 4.226335 5.701986 6.126199 5.925036 3.846552 6.797901 2.873254 4.076966 2.183811 1.100420 5.344649 3.319371 4.523813 3.676996 6.387168 7.221907 6.416608 4.594497 7.835908 6.640810 5.577050 6.220624 4.974642 3.406028 3.797422 3.092024 2.455685 6.123634 1.800262 0.000000 4.206459 6.451296 5.777991 6.309496 5.246830 4.665271 6.835991 8.728143 3.365794 7.301616 2.574441 5.493151 4.041224 4.642445 6.156931 6.609205 4.923412 8.141289 5.964227 2.213077 6.896778 6.455285 1.103290 6.095371 5.513268 4.534835 4.385884 6.721118 6.334802 4.762441 8.612988 8.579092 2.209114 5.396396 6.853973 5.379749 6.691259 7.468074 7.703831 8.431608 7.416262 6.219794 0.000000 2.439749 4.660973 4.183152 6.596482 4.950526 5.839807 7.538512 9.136276 2.738237 5.779738 3.204651 4.176577 4.566691 5.624366 7.026602 7.255064 5.110172 8.737267 5.386168 2.154055 6.021186 5.385412 1.102574 4.559463 3.796971 4.859564 5.555068 7.783741 7.064907 5.014385 9.383620 9.107325 3.377407 6.407322 7.322551 4.691461 6.283310 6.447202 6.949155 8.657015 6.223599 5.353162 1.797488 0.000000 3.732232 5.800885 5.789516 6.854226 5.460840 5.085602 7.103761 9.527731 2.768251 6.979574 3.169306 5.043916 4.476038 5.314285 6.783371 7.375639 5.488373 8.870001 6.282428 2.150688 6.865964 6.043949 1.103899 5.714391 5.133065 4.537525 5.407796 7.449672 7.345813 5.647380 9.455766 9.107066 3.251667 5.555768 7.019613 5.832469 7.190888 7.494794 7.635439 9.126598 6.858138 5.698010 1.794415 1.774626 0.000000 2.304911 3.639404 3.677214 5.368648 3.098246 6.321006 6.745487 7.960579 1.833140 3.282333 3.782836 1.039081 4.226726 5.767832 6.676112 6.579825 4.134626 7.776551 3.291240 2.803309 3.187617 2.149072 3.606503 2.119265 2.644002 4.032045 6.164278 7.708834 6.752523 4.493209 8.703716 7.883202 4.663896 6.492691 6.123798 3.044379 4.396716 3.704101 4.053069 7.214120 2.925123 2.270421 4.564156 3.308643 4.027362 0.000000 C13H21F3N2O7 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 0 353.1435095999998 AuxInfo=1/0/N:23,21,22,19,18,20,16,13,15,14,17,24,25,1,2,3,12,11,8,9,7,6,10,5,4/E:(14,15,16)/CRV:6.3,12.3,20.1,23.1/rA:46FFFOOOOOO1O1NNCCCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s11;s6s13;s7s14;s4s15;s4s5s13;s8s16;s5;s9s11;s19;s12s21;s20;s10s12;s1s2s3s24;s13;s14;s15;s16;s17;s18;s18;s11;s6;s7;s19;s19;s21;s21;s8;s22;s22;s23;s23;s23;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3652088 0.1084854 0.0911382 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= 18528 NPrTT= 94983 LenC2= 15339 LenP2D= 47078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.56D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 277 277 277 277 277 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1441.40136377886 -1440.94223046598 0.459133312883 -1441.68146705657 -0.739236590584 -1441.48223504725 0.199232009310 -1441.90012957072 -0.417894523470 -1441.93782540198 -0.037695831253 -1441.94448636623 -0.006660964249 -1441.94551153234 -0.001025166115 -1441.94559841697 -0.000086884632 -1441.94560814522 -0.000009728246 -1441.94590857019 -0.000300424972 -1441.94591120057 -0.000002630382 -1441.94591071929 0.000000481279 -1441.94591155861 -0.000000839319 -1441.94591157425 -0.000000015642 -1441.94591157634 -0.000000002086 -1441.94591157660 -0.000000000256 -1441.94591157665 -0.000000000054 -1441.94591157664 0.000000000013 -1441.94591158 19 1.435618297226e+03 -8.408442081096e+03 3.021061916736e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278422 IEndB= 278422 NGot= 402653184 MDV= 402476959 LenX= 402476959 LenY= 402391254 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= 402652428 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= 710000000 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= 1.90D-14 1.00D-09 XBig12= 2.32D+02 6.52D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 6.86D+01 2.31D+00. 138 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 2.86D-01 7.13D-02. 138 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 2.11D-04 1.30D-03. 98 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 2.43D-08 1.29D-05. 9 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 2.59D-12 1.68D-07. 3 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 1.25D-15 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 662 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.244 3.592 181.734 -1.779 -4.352 140.270 326.172 31.990 295.309 -6.821 -6.695 262.146 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7884.700S Wed Jul 5 06:45:36 2017 -24.31242 -24.30803 -24.30793 -18.80723 -18.79704 -18.79480 -18.78532 -18.77226 -18.75601 -18.75376 -14.05735 -14.03767 -10.15442 -10.03381 -10.02911 -10.02509 -9.99324 -9.98901 -9.98783 -9.97919 -9.96635 -9.96603 -9.93976 -9.91718 -9.91228 -1.19461 -1.11809 -1.11706 -1.00575 -0.97548 -0.96998 -0.96649 -0.95545 -0.94617 -0.93384 -0.87512 -0.85900 -0.75038 -0.74526 -0.72095 -0.68847 -0.68281 -0.65455 -0.63698 -0.60988 -0.59030 -0.57370 -0.56389 -0.55704 -0.54211 -0.53151 -0.52090 -0.51868 -0.51071 -0.49224 -0.49139 -0.47747 -0.47022 -0.45613 -0.44712 -0.44408 -0.44153 -0.42692 -0.42087 -0.41625 -0.40785 -0.40104 -0.39697 -0.39433 -0.39241 -0.38856 -0.38395 -0.37748 -0.37284 -0.37119 -0.36622 -0.36205 -0.35946 -0.35385 -0.34860 -0.33839 -0.33607 -0.33293 -0.32705 -0.31815 -0.31481 -0.31045 -0.29712 -0.29238 -0.27645 -0.26137 -0.25712 -0.24848 -0.24027 -0.23144 -0.23088 -0.22564 -0.22496 -0.06312 -0.05101 -0.00296 0.00894 0.01796 0.02843 0.03785 0.04164 0.04261 0.05620 0.06584 0.06941 0.07699 0.08191 0.08868 0.09030 0.09535 0.09977 0.10457 0.10549 0.11300 0.11574 0.12050 0.12561 0.13053 0.13578 0.13815 0.14274 0.15133 0.15388 0.15816 0.16198 0.16755 0.17145 0.17697 0.18168 0.18562 0.19048 0.19809 0.20983 0.21063 0.22145 0.22290 0.22592 0.23165 0.23812 0.25333 0.25896 0.26417 0.26800 0.27718 0.28020 0.28347 0.28939 0.29815 0.31163 0.31806 0.32051 0.32468 0.33342 0.34288 0.34537 0.35135 0.35309 0.36502 0.37080 0.37749 0.38360 0.38935 0.39990 0.40229 0.41274 0.41862 0.42700 0.43995 0.45269 0.45396 0.46120 0.46969 0.47413 0.48744 0.49381 0.51044 0.51525 0.51721 0.53507 0.54838 0.58723 0.59689 0.62004 0.62221 0.63589 0.63694 0.64545 0.66652 0.68192 0.69515 0.71695 0.72651 0.73455 0.75603 0.76524 0.77693 0.78578 0.79084 0.79747 0.81073 0.82590 0.83080 0.84913 0.85600 0.86330 0.86465 0.87436 0.88949 0.89548 0.89742 0.91383 0.92347 0.93069 0.94190 0.94956 0.95742 0.96275 0.96914 0.97693 0.99609 0.99868 1.00236 1.01711 1.03630 1.04276 1.05483 1.05745 1.06667 1.07150 1.07927 1.08439 1.10291 1.10871 1.12225 1.12834 1.13908 1.14971 1.16839 1.17140 1.19345 1.20478 1.21677 1.23702 1.26851 1.27667 1.28454 1.32035 1.37006 1.38718 1.42378 1.52107 1.52692 1.64935 1.65645 1.67721 1.69231 1.73084 1.76438 1.78467 1.82483 1.84929 2.15049 22.23681 22.36109 22.40011 22.45052 22.47706 22.50532 22.53251 22.57391 22.57498 22.60068 22.61368 22.62026 22.64140 31.46484 31.49554 41.47449 41.48190 41.50307 41.51645 41.53683 41.54159 41.55735 52.89701 52.91609 53.04026 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 F F F O O O O O O O N N 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 -0.183302 -0.144454 -0.152821 -0.292814 -0.247826 -0.419853 -0.452557 -0.428951 -0.312222 -0.234675 -0.384788 -0.378637 -0.059670 -0.212369 -0.188291 -0.085282 0.011009 -0.354849 -0.259125 0.283964 -0.423435 -0.358882 -0.776924 0.146438 0.313258 0.291573 0.227439 0.264901 0.228932 0.185370 0.220048 0.212859 0.322313 0.364270 0.362868 0.218060 0.214376 0.251185 0.221807 0.352440 0.246474 0.248165 0.212300 0.276438 0.259986 0.415252 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 F F F O O O O O O O N N C C C C C C C C C C C C C -0.183302 -0.144454 -0.152821 -0.292814 -0.247826 -0.055583 -0.089689 -0.076510 -0.312222 -0.234675 -0.062475 0.036615 0.231904 0.015071 0.076609 0.143650 0.196379 0.078058 0.173311 0.283964 0.049557 0.135756 -0.028200 0.146438 0.313258 0.00000 2.25523269e+00 1.00988991e+00 -6.36750243e-01 2.23244212e+02 3.59174714e+00 1.81734322e+02 -1.77854583e+00 -4.35220519e+00 1.40269527e+02 -13.0325 -7.8959 -4.3583 -0.0010 -0.0009 -0.0005 13.3857 19.8488 27.2001 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 12.6472 19.7405 27.1518 38.5808 45.8491 51.7111 59.7417 67.5320 79.6302 91.4156 98.8472 109.1575 121.8847 134.6267 146.0802 171.3731 179.4397 202.1101 205.0650 221.1374 240.2635 256.2907 269.9599 281.5110 285.0303 289.1170 317.5895 351.6116 371.0082 377.3113 396.4803 410.5192 438.0371 448.3646 459.2968 476.3646 486.1437 512.1363 533.9120 559.1376 562.2538 574.4497 581.4469 605.4914 625.7628 642.1610 688.2332 710.1504 740.9143 757.3465 797.3845 819.0061 846.8350 853.9381 877.6371 885.0993 909.1877 921.8882 959.8753 966.5898 971.4021 991.0613 998.2713 1009.7374 1026.7408 1029.2786 1045.2278 1049.0069 1053.8707 1060.2479 1063.6633 1079.6863 1105.5181 1109.8905 1116.5410 1126.2094 1147.7855 1185.5923 1196.8456 1199.5665 1201.6900 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