Gaussian 09 GINC-KIMIK2079 CBGUSER 000266516 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 372.2889999999998 0 1 AuxInfo=1/0/N:25,22,23,20,21,18,12,13,15,16,17,24,19,14,11,10,9,5,6,7,8,3,4,1,2/E:(2,3)(7,8)(9,10)(18,19,20,21)(22,23)(24,25)/CRV:4.3,5.3,6.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1/rA:47SSOOO1O1O1O1O1NNCCC3CCC3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;s10;s10;s10;s3s12;s4s13;s14;s14;s11s17;s18;s19s20;s1;s2;s9s11;s24;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s20;s21;s11;s22;s22;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22329.inp" -scrdir="/scratch/" chk=000266516.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266516 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 32 32 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 2 3 4 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 22 23 23 23 24 25 25 25 3 5 6 22 4 7 8 23 15 16 24 12 13 14 19 24 38 15 26 27 16 28 29 17 18 30 31 32 33 19 34 20 35 21 21 36 37 39 40 41 42 43 44 25 45 46 47 1.6826 1.4477 1.436 1.7307 1.6984 1.4416 1.4389 1.719 1.4391 1.439 1.2124 1.4886 1.4848 1.4225 1.4316 1.4167 1.0221 1.5377 1.1216 1.113 1.5381 1.1193 1.1132 1.4093 1.4164 1.1083 1.1055 1.1058 1.1082 1.4095 1.0839 1.3921 1.0854 1.402 1.3961 1.0918 1.0927 1.1062 1.1023 1.1029 1.1002 1.1231 1.1005 1.5048 1.1037 1.098 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 4 4 4 7 7 8 1 2 12 12 13 19 19 24 10 10 10 15 15 26 10 10 10 16 16 28 10 10 17 3 3 3 12 12 30 4 4 4 13 13 32 14 14 19 14 14 20 11 11 17 18 18 21 19 19 20 1 1 1 39 39 40 2 2 2 42 42 43 9 9 11 24 24 24 45 45 46 1 1 1 1 1 1 2 2 2 2 2 2 3 4 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 5 6 22 6 22 22 7 8 23 8 23 23 15 16 13 14 14 24 38 38 15 26 27 26 27 27 16 28 29 28 29 29 17 18 18 12 30 31 30 31 31 13 32 33 32 33 33 19 34 34 20 35 35 17 21 21 21 36 36 20 37 37 39 40 41 40 41 41 42 43 44 43 44 44 11 25 25 45 46 47 46 47 47 107.3288 107.3188 97.665 118.8421 110.9875 112.3282 105.5499 106.1881 98.452 119.1201 112.5462 112.3305 118.4125 117.7195 113.1801 118.1893 119.241 126.3987 115.5119 118.0878 107.6882 111.133 112.4361 110.597 110.2532 104.7597 114.6788 107.5852 109.1434 108.4991 110.2966 106.2675 120.9565 119.469 119.3723 108.9207 102.9672 110.2315 112.2256 113.0412 108.9867 104.1972 108.5471 109.1235 111.6135 112.8963 110.1963 119.497 120.5196 119.9824 119.7774 120.7823 119.4362 116.5919 122.3045 121.1026 121.6182 119.3598 119.022 118.629 120.9149 120.4561 112.8765 113.5999 113.4685 105.0626 105.0269 106.0064 114.2312 113.2146 114.1361 104.1981 106.6453 103.3384 122.8843 123.7019 113.4137 109.6048 112.5447 112.6646 106.7239 106.777 108.1977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 22 3 3 3 5 5 5 6 6 6 7 8 23 4 4 4 7 7 7 8 8 8 1 1 1 2 2 2 13 13 13 14 14 14 12 12 12 14 14 14 12 12 13 13 24 24 38 38 19 19 38 38 10 10 10 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 10 10 18 18 10 10 17 17 14 14 34 34 14 14 35 35 11 11 17 17 18 18 36 36 9 9 9 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 24 24 3 3 3 22 22 22 22 22 22 22 22 22 4 4 4 23 23 23 23 23 23 23 23 23 15 15 15 16 16 16 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 19 19 19 19 24 24 24 24 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 25 25 25 25 25 25 15 15 15 39 40 41 39 40 41 39 40 41 16 16 16 42 43 44 42 43 44 42 43 44 12 30 31 13 32 33 15 26 27 15 26 27 16 28 29 16 28 29 17 18 17 18 17 21 17 21 9 25 9 25 3 30 31 3 30 31 3 30 31 4 32 33 4 32 33 4 32 33 19 34 19 34 20 35 20 35 11 21 11 21 21 36 21 36 20 37 20 37 19 37 19 37 45 46 47 45 46 47 73.5264 -55.2753 -171.6031 -0.551 -120.0324 118.7877 111.3821 -8.0993 -129.2793 -112.8842 127.6344 6.4545 49.1254 -78.2307 165.4665 105.199 -13.8598 -131.716 -143.999 96.9422 -20.9141 -6.254 -125.3128 116.831 -80.3217 160.3867 44.2394 -176.7088 64.2367 -55.8794 -105.6995 15.5752 132.6468 107.9567 -130.7686 -13.697 -67.5189 53.2737 168.176 78.4385 -160.7689 -45.8667 154.5553 -30.6436 10.2784 -174.9205 179.4632 -0.8995 -1.0053 178.632 -0.68 179.4099 179.7992 -0.1109 -179.337 -65.9891 57.7715 59.0541 172.402 -63.8374 -56.3352 57.0127 -179.2268 86.851 -156.2029 -31.4221 -33.437 83.5091 -151.7101 -149.4567 -32.5106 92.2702 174.0907 -5.546 -0.7154 179.6479 -174.3096 4.9488 0.5746 179.833 -179.9053 0.4527 -0.2666 -179.9086 -0.1604 179.7976 -179.4288 0.5292 -179.6585 0.2945 -0.0373 179.9157 -0.1101 179.9367 179.9318 -0.0214 -0.2028 118.3914 -118.9397 179.7064 -61.6994 60.9696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 282 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 47 47 47 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= 20503 NPrTT= 102064 LenC2= 16172 LenP2D= 48009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.37D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00051 0.00136 0.00160 0.00285 0.00402 0.00496 0.00659 0.00875 0.01107 0.01230 0.01365 0.01509 0.01673 0.01809 0.01877 0.01919 0.01976 0.01986 0.02058 0.02141 0.02158 0.02180 0.02221 0.03911 0.04232 0.04302 0.04767 0.05356 0.05407 0.05563 0.05623 0.06355 0.06689 0.06850 0.06942 0.07023 0.07136 0.07196 0.07318 0.08614 0.08659 0.09193 0.09440 0.09971 0.10795 0.10930 0.11792 0.12034 0.12999 0.13129 0.13361 0.14175 0.15036 0.15512 0.15620 0.15851 0.15939 0.15978 0.15988 0.16007 0.16026 0.16039 0.16066 0.16097 0.16197 0.16345 0.16537 0.17172 0.17765 0.19702 0.21640 0.22015 0.22311 0.23124 0.23337 0.23642 0.23947 0.24025 0.24574 0.24979 0.25506 0.25569 0.27107 0.27256 0.28774 0.29388 0.30433 0.30450 0.31432 0.31632 0.31774 0.31830 0.32186 0.32579 0.32696 0.32825 0.32909 0.33020 0.33089 0.33105 0.33376 0.33410 0.33424 0.33564 0.33673 0.33829 0.33856 0.34020 0.34295 0.34430 0.34602 0.34637 0.35384 0.35573 0.37598 0.38363 0.39566 0.40824 0.40986 0.41985 0.42232 0.44028 0.44452 0.44719 0.45868 0.46342 0.47402 0.49524 0.60588 0.90643 0.94298 0.98013 0.99954 1.02091 RFO step: Lambda=-6.97470837D-08. 1 2 0.00110157 0.00000079 0.00000063 0.00000004 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 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 3.54917 3.06257 3.07830 3.57909 3.60099 3.05168 3.07353 3.57831 2.79807 2.79118 2.39230 2.77970 2.77479 2.66669 2.69776 2.64013 1.93166 2.92162 2.09089 2.08373 2.92234 2.09244 2.08824 2.69145 2.70263 2.08932 2.09379 2.10070 2.08788 2.68191 2.07154 2.65934 2.06705 2.68007 2.66594 2.07120 2.05936 2.07480 2.07623 2.07321 2.07646 2.07637 2.07675 2.88969 2.08575 2.08535 2.08659 1.95169 1.89157 1.64956 2.07101 1.91355 1.94073 1.93600 1.85697 1.65729 2.09045 1.92744 1.94517 1.96886 1.98363 2.02534 2.12109 2.13425 2.25033 2.01136 2.02149 1.94453 1.88569 1.93244 1.91237 1.92542 1.86101 2.00938 1.90647 1.91028 1.87068 1.90091 1.86014 2.11871 2.11117 2.05329 1.96269 1.78879 1.91703 1.95505 1.93696 1.89733 1.88767 1.91005 1.88609 1.89995 1.95906 1.92032 2.11620 2.09962 2.06699 2.09869 2.10752 2.07686 2.03265 2.14276 2.10770 2.13593 2.07307 2.07413 2.05440 2.09550 2.13328 1.84407 1.85194 1.85077 1.96704 1.96316 1.97403 1.85594 1.85182 1.84647 1.93950 1.98325 1.97507 2.16435 2.12161 1.99722 1.90021 1.89940 1.99340 1.87044 1.89838 1.89822 1.73271 -0.58239 -2.57387 -0.98317 -3.07543 1.10408 1.02560 -1.06667 3.11285 -2.93279 1.25813 -0.84555 1.85968 -0.44087 -2.43209 1.11762 -0.94874 -3.05139 3.11620 1.04984 -1.05281 -0.79850 -2.86486 1.31568 -1.32115 2.85954 0.84516 2.21567 0.14825 -1.94279 -1.53721 0.56431 2.59625 1.67876 -2.50291 -0.47097 -1.41217 0.69291 2.72341 1.65444 -2.52366 -0.49317 2.87772 -0.26941 -0.18482 2.95123 -3.14127 -0.01298 0.00160 3.12990 -0.00224 -3.14153 3.13806 -0.00123 3.04397 -1.23549 0.88874 0.95823 2.96195 -1.19701 -1.08549 0.91823 3.04246 1.22188 -2.98746 -0.85725 -0.90266 1.17118 -2.98179 -2.90872 -0.83487 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0.00260 0.00253 0.00253 0.00271 0.00264 3.54916 3.06261 3.07827 3.57919 3.60095 3.05163 3.07356 3.57821 2.79812 2.79120 2.39227 2.77972 2.77480 2.66669 2.69775 2.64016 1.93166 2.92158 2.09088 2.08373 2.92229 2.09244 2.08825 2.69145 2.70262 2.08932 2.09380 2.10069 2.08788 2.68191 2.07154 2.65934 2.06705 2.68008 2.66594 2.07121 2.05936 2.07480 2.07622 2.07321 2.07647 2.07638 2.07674 2.88971 2.08573 2.08535 2.08661 1.95179 1.89148 1.64949 2.07094 1.91355 1.94085 1.93574 1.85707 1.65753 2.09051 1.92738 1.94513 1.96887 1.98358 2.02542 2.12109 2.13418 2.25035 2.01136 2.02148 1.94455 1.88570 1.93237 1.91238 1.92543 1.86102 2.00937 1.90648 1.91025 1.87074 1.90093 1.86010 2.11869 2.11119 2.05329 1.96265 1.78881 1.91700 1.95510 1.93701 1.89728 1.88778 1.91005 1.88597 1.90005 1.95905 1.92025 2.11621 2.09962 2.06699 2.09868 2.10752 2.07687 2.03264 2.14278 2.10769 2.13593 2.07306 2.07413 2.05441 2.09550 2.13327 1.84401 1.85195 1.85072 1.96708 1.96317 1.97407 1.85595 1.85189 1.84646 1.93954 1.98312 1.97510 2.16434 2.12165 1.99719 1.90021 1.89951 1.99329 1.87054 1.89834 1.89816 1.73242 -0.58259 -2.57417 -0.98283 -3.07512 1.10437 1.02602 -1.06628 3.11321 -2.93236 1.25853 -0.84516 1.86105 -0.43946 -2.43074 1.11843 -0.94800 -3.05072 3.11682 1.05038 -1.05234 -0.79789 -2.86433 1.31613 -1.32194 2.85870 0.84438 2.21506 0.14745 -1.94342 -1.53704 0.56451 2.59644 1.67874 -2.50289 -0.47096 -1.41253 0.69262 2.72306 1.65426 -2.52378 -0.49334 2.87757 -0.26948 -0.18518 2.95096 -3.14123 -0.01302 0.00153 3.12974 -0.00235 3.14144 3.13807 -0.00132 3.04389 -1.23554 0.88869 0.95811 2.96186 -1.19710 -1.08563 0.91812 3.04235 1.22216 -2.98706 -0.85687 -0.90242 1.17154 -2.98146 -2.90847 -0.83450 1.29568 3.11962 -0.05171 -0.01669 3.09516 -3.13252 -0.00718 0.00382 3.12915 -3.13844 0.01625 0.03235 -3.09615 0.01002 3.13978 -3.11560 0.01416 -3.13000 0.00894 -0.00235 3.13659 -0.01072 3.13359 -3.14047 0.00384 -1.03152 1.00192 3.12641 2.10793 -2.14182 -0.01732 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000016 0.005460 0.001102 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.920890e-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 1 1 1 1 2 2 2 2 3 4 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 22 23 23 23 24 25 25 25 3 5 6 22 4 7 8 23 15 16 24 12 13 14 19 24 38 15 26 27 16 28 29 17 18 30 31 32 33 19 34 20 35 21 21 36 37 39 40 41 42 43 44 25 45 46 47 1.8781 1.6206 1.629 1.894 1.9056 1.6149 1.6264 1.8936 1.4807 1.477 1.2659 1.471 1.4684 1.4112 1.4276 1.3971 1.0222 1.5461 1.1065 1.1027 1.5464 1.1073 1.105 1.4243 1.4302 1.1056 1.108 1.1116 1.1049 1.4192 1.0962 1.4073 1.0938 1.4182 1.4108 1.096 1.0898 1.0979 1.0987 1.0971 1.0988 1.0988 1.099 1.5292 1.1037 1.1035 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 5 6 4 4 4 7 7 8 1 2 12 12 13 19 19 24 10 10 10 15 15 26 10 10 10 16 16 28 10 10 17 3 3 3 12 12 30 4 4 4 13 13 32 14 14 19 14 14 20 11 11 17 18 18 21 19 19 20 1 1 1 39 39 40 2 2 2 42 42 43 9 9 11 24 24 24 45 45 46 1 1 1 1 1 1 2 2 2 2 2 2 3 4 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 5 6 22 6 22 22 7 8 23 8 23 23 15 16 13 14 14 24 38 38 15 26 27 26 27 27 16 28 29 28 29 29 17 18 18 12 30 31 30 31 31 13 32 33 32 33 33 19 34 34 20 35 35 17 21 21 21 36 36 20 37 37 39 40 41 40 41 41 42 43 44 43 44 44 11 25 25 45 46 47 46 47 47 111.8238 108.3788 94.5126 118.6601 109.6385 111.1954 110.9245 106.3967 94.9558 119.7738 110.4339 111.4502 112.8072 113.6535 116.0435 121.5293 122.2836 128.9346 115.2426 115.8228 111.4134 108.0419 110.7204 109.5706 110.3186 106.6278 115.1292 109.2326 109.4508 107.1823 108.9139 106.5779 121.3932 120.9614 117.6446 112.4536 102.4903 109.8378 112.016 110.9794 108.7092 108.1555 109.4377 108.065 108.8592 112.2459 110.0263 121.2492 120.2996 118.43 120.2462 120.752 118.9953 116.4621 122.7711 120.7624 122.3796 118.7783 118.8388 117.7087 120.0631 122.2281 105.6577 106.1082 106.0415 112.7031 112.481 113.1037 106.3374 106.1016 105.795 111.1254 113.6318 113.1629 124.0082 121.5592 114.4325 108.8737 108.8278 114.2133 107.1685 108.7689 108.7601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 22 3 3 3 5 5 5 6 6 6 7 8 23 4 4 4 7 7 7 8 8 8 1 1 1 2 2 2 13 13 13 14 14 14 12 12 12 14 14 14 12 12 13 13 24 24 38 38 19 19 38 38 10 10 10 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 10 10 18 18 10 10 17 17 14 14 34 34 14 14 35 35 11 11 17 17 18 18 36 36 9 9 9 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 24 3 3 3 22 22 22 22 22 22 22 22 22 4 4 4 23 23 23 23 23 23 23 23 23 15 15 15 16 16 16 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 19 19 19 19 24 24 24 24 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 25 25 25 25 25 15 15 15 39 40 41 39 40 41 39 40 41 16 16 16 42 43 44 42 43 44 42 43 44 12 30 31 13 32 33 15 26 27 15 26 27 16 28 29 16 28 29 17 18 17 18 17 21 17 21 9 25 9 25 3 30 31 3 30 31 3 30 31 4 32 33 4 32 33 4 32 33 19 34 19 34 20 35 20 35 11 21 11 21 21 36 21 36 20 37 20 37 19 37 19 37 45 46 47 45 46 99.2768 -33.3685 -147.4721 -56.3313 -176.2094 63.259 58.7627 -61.1154 178.3529 -168.0365 72.0854 -48.4463 106.5516 -25.2601 -139.3482 64.0349 -54.3587 -174.8316 178.5451 60.1515 -60.3214 -45.7507 -164.1443 75.3828 -75.6965 163.8397 48.4239 126.9485 8.4939 -111.3134 -88.0755 32.3324 148.7543 96.1857 -143.4064 -26.9845 -80.9112 39.701 156.04 94.7925 -144.5953 -28.2563 164.8815 -15.4359 -10.5895 169.0932 -179.9815 -0.7435 0.0919 179.3299 -0.1286 180.0035 179.7976 -0.0703 174.4069 -70.7884 50.9209 54.9023 169.7071 -68.5836 -62.1939 52.6108 174.3201 70.0085 -171.169 -49.1166 -51.7187 67.1038 -170.8438 -166.6572 -47.8347 74.2178 178.7364 -2.9648 -0.9564 177.3424 -179.4771 -0.4096 0.2171 179.2845 -179.8129 0.9327 1.8573 -177.3971 0.5756 179.8975 -178.5082 0.8138 -179.3426 0.5061 -0.1364 179.7122 -0.6137 179.5412 -179.9352 0.2196 -59.2408 57.2565 178.9852 120.6307 -122.872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 372.2889999999998 AuxInfo=1/0/N:25,22,23,20,21,18,12,13,15,16,17,24,19,14,11,10,9,5,6,7,8,3,4,1,2/E:(2,3)(7,8)(9,10)(18,19,20,21)(22,23)(24,25)/CRV:4.3,5.3,6.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1/rA:47SSOOO1O1O1O1O1NNCCC3CCC3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;s10;s10;s10;s3s12;s4s13;s14;s14;s11s17;s18;s19s20;s1;s2;s9s11;s24;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s20;s21;s11;s22;s22;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.461491 0.000000 1.682563 5.900986 0.000000 4.592790 1.698366 4.771948 0.000000 1.447652 4.197296 2.525415 3.640622 0.000000 1.436024 5.939486 2.516293 4.903628 2.482647 0.000000 6.099408 1.441618 6.261000 2.505081 4.815821 6.811631 0.000000 6.492778 1.438908 7.048763 2.513468 5.299925 6.727853 2.483477 0.000000 11.031431 9.721170 9.719407 8.795491 10.818845 11.497953 9.012524 10.342511 0.000000 4.627880 4.674164 3.709556 3.140798 4.475661 4.943543 4.784795 5.566184 6.655111 0.000000 9.462801 7.753882 8.346452 6.757384 9.164420 9.805296 7.229303 8.249841 2.311280 4.879526 0.000000 3.328771 4.401974 2.422975 3.051205 3.163788 3.946333 4.552228 5.530448 7.751331 1.488562 6.154904 0.000000 5.070883 3.968930 4.591262 2.349923 4.721902 5.139736 4.355595 4.542704 7.178742 1.484794 5.096915 2.482016 0.000000 5.787906 5.518981 4.633067 4.179613 5.628105 6.232075 5.291172 6.427529 5.298347 1.422511 3.716874 2.497980 2.508314 0.000000 2.684482 5.591584 1.439135 4.180026 3.217390 3.052156 5.944337 6.638264 8.577889 2.443626 7.097744 1.537708 3.397674 3.428685 0.000000 5.517663 2.688652 5.302313 1.439023 4.763958 5.781921 2.970120 3.237412 7.502659 2.545061 5.388667 3.118192 1.538075 3.280471 4.377387 0.000000 7.054437 5.905577 5.996850 4.671668 6.792763 7.400546 5.593929 6.592939 4.314632 2.464175 2.417184 3.764535 2.882791 1.409315 4.739758 3.437031 0.000000 5.944394 6.447998 4.532161 5.221651 5.931664 6.567149 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7.014436 7.047788 8.237982 8.251027 8.803733 5.641207 0.000000 10.753095 9.048540 9.558797 8.130012 10.473104 11.135129 8.417875 9.538889 1.212389 6.217638 1.416693 7.438440 6.509693 4.969276 8.341923 6.768196 3.767227 5.225054 2.542376 4.415131 3.021964 12.023884 10.387219 0.000000 11.883803 9.696810 10.788079 8.871381 11.537814 12.187004 9.097312 9.991730 2.399788 7.281221 2.442485 8.579976 7.319797 6.158612 9.526471 7.457616 4.831919 6.600233 3.823707 5.888412 4.504136 13.240560 11.163558 1.504811 0.000000 2.989566 3.428346 2.690815 2.184674 2.415204 3.634885 3.770198 4.582515 8.496935 2.162781 6.760898 1.121584 2.518709 3.310317 2.199078 2.715594 4.392119 3.895218 5.629929 5.241901 5.996506 4.481700 3.467821 8.088406 9.129649 0.000000 3.724551 4.706227 2.660475 3.644141 3.457372 4.633760 4.543362 5.977802 7.523938 2.172391 6.164324 1.113022 3.326114 2.609195 2.188218 3.685767 3.917674 2.560154 4.849509 3.838996 4.833048 4.789157 4.834361 7.346307 8.577002 1.769983 0.000000 4.499153 4.055177 4.274861 2.376269 4.277343 4.317987 4.763945 4.528851 8.206468 2.112261 6.132366 2.658479 1.119295 3.394057 3.171896 2.170475 3.920405 4.555210 5.320594 5.784773 6.125247 6.207082 4.656997 7.541808 8.326491 2.496397 3.696294 0.000000 6.056682 4.800166 5.488675 3.275812 5.803215 5.990465 5.140842 5.154932 6.684707 2.127917 4.511758 3.424732 1.113243 2.702673 4.179479 2.189264 2.592567 4.083011 3.928882 5.015113 4.978082 7.702183 5.846077 5.914277 6.600592 3.613182 4.217413 1.786119 0.000000 3.544017 6.541005 2.003817 5.106923 4.212814 3.890108 6.755631 7.604521 8.149486 2.772012 6.895108 2.209568 3.973987 3.358050 1.108312 5.085787 4.681939 3.139880 5.561061 4.350403 5.439198 4.508825 6.492951 8.038547 9.301373 3.133656 2.542130 3.911000 4.568657 0.000000 2.818072 5.710724 2.096104 4.188671 3.472357 2.634222 6.290801 6.568991 9.018055 2.716015 7.385390 2.217524 3.265540 3.891312 1.105517 4.407327 5.038537 4.283685 6.212312 5.612483 6.467488 4.252784 5.591888 8.677113 9.762512 2.605454 3.130334 2.725032 3.937153 1.802163 0.000000 6.419244 2.940991 6.314659 2.075039 5.643294 6.539144 3.329958 2.976509 7.745917 3.463539 5.524375 4.185143 2.200298 4.087398 5.355406 1.105765 3.916241 5.413905 5.153603 6.340458 6.255602 8.057846 4.404724 6.875581 7.349872 3.757564 4.787031 2.688715 2.402654 6.056951 5.245244 0.000000 5.911448 2.882588 5.525805 2.084135 5.082035 6.398883 2.594130 3.645496 6.871413 2.686174 4.895853 3.209345 2.218092 2.996584 4.660653 1.108151 3.083437 4.098269 4.225722 4.993440 5.069389 7.384674 4.206467 6.208429 6.964146 2.948709 3.443277 3.078923 2.786496 5.250674 4.930664 1.815707 0.000000 7.271120 5.541906 6.413225 4.321811 6.923426 7.484877 5.366177 6.015833 4.819808 2.708622 2.614386 4.106465 2.522989 2.170840 5.119640 2.948232 1.083914 3.427377 2.165288 3.882986 3.425577 8.776745 6.800959 4.030297 4.799639 4.521745 4.459486 3.559411 1.960034 5.234988 5.231315 3.157649 2.790866 0.000000 5.219568 6.534464 3.705215 5.328925 5.338710 5.944553 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4.872605 1.022132 6.227672 4.785301 3.931729 7.216062 4.982187 2.525582 4.732780 2.086828 4.492982 3.363227 10.922221 8.792257 2.101268 2.541478 6.707149 6.377155 5.794020 4.081587 7.143164 7.384871 4.930959 4.604704 2.275195 5.801719 5.460956 3.746444 0.000000 2.389026 7.405546 2.471708 6.670730 3.323893 3.343674 7.746257 8.592426 11.842597 6.131626 10.648025 4.740609 6.969370 6.958230 3.899132 7.470523 8.348931 6.621840 9.278163 7.770220 9.035448 1.106210 6.366187 11.797279 13.085814 4.761575 4.660076 6.581465 7.919961 4.202814 4.388901 8.476157 7.628685 8.817130 5.639589 7.809065 9.934435 10.869279 0.000000 2.395383 6.718197 3.351090 6.338817 2.717084 3.436362 7.150965 7.843526 12.637271 6.646351 11.273605 5.192893 7.215138 7.609933 4.715248 7.401662 8.931141 7.484168 9.969635 8.701345 9.879522 1.102314 5.385880 12.487255 13.694586 4.827340 5.148515 6.767867 8.261454 5.332306 5.104541 8.332669 7.590861 9.261655 6.603293 8.852834 10.824547 11.388234 1.752876 0.000000 2.394138 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AuxInfo=1/0/N:25,22,23,20,21,18,12,13,15,16,17,24,19,14,11,10,9,5,6,7,8,3,4,1,2/E:(2,3)(7,8)(9,10)(18,19,20,21)(22,23)(24,25)/CRV:4.3,5.3,6.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1/rA:47SSOOO1O1O1O1O1NNCCC3CCC3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;s10;s10;s10;s3s12;s4s13;s14;s14;s11s17;s18;s19s20;s1;s2;s9s11;s24;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s20;s21;s11;s22;s22;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.232190 0.000000 1.878137 6.154181 0.000000 4.501969 1.905563 4.879437 0.000000 1.620643 4.723001 2.901201 4.156835 0.000000 1.628966 4.646662 2.847840 4.183785 2.795057 0.000000 6.353121 1.614880 7.276513 2.904654 5.492378 6.031054 0.000000 6.029056 1.626440 6.892669 2.833063 5.885447 5.039957 2.803867 0.000000 11.271524 10.590758 9.958835 8.969661 11.588826 11.197250 11.150199 10.594526 0.000000 4.638899 4.873590 3.806973 3.062583 5.025726 4.519371 5.940013 5.250739 6.768072 0.000000 9.522483 8.368185 8.453071 6.840002 9.827234 9.269590 9.005663 8.272641 2.352224 4.891832 0.000000 3.413520 4.861391 2.516212 3.113404 3.741368 3.714392 5.891931 5.565034 7.914532 1.470953 6.214171 0.000000 4.886720 3.963134 4.548922 2.448785 5.281465 4.310070 5.194756 3.992302 7.310279 1.468358 5.157998 2.493269 0.000000 5.860251 6.055459 4.729064 4.213391 6.229640 5.853231 6.967769 6.381304 5.429282 1.411151 3.746437 2.515154 2.522074 0.000000 2.806372 5.736833 1.480673 4.235840 3.757518 3.086065 6.957211 6.266328 8.657192 2.492902 7.069229 1.546053 3.296589 3.403383 0.000000 5.403734 2.840990 5.425575 1.477029 5.371530 4.880637 3.837100 3.031860 7.807836 2.544823 5.576531 3.286351 1.546438 3.456869 4.411740 0.000000 7.104170 6.439322 6.095893 4.739416 7.434195 6.905108 7.263186 6.533533 4.394875 2.472597 2.420291 3.812202 2.946173 1.424255 4.719166 3.624243 0.000000 6.143642 7.185391 4.679132 5.293196 6.531604 6.437800 8.031021 7.666080 5.360825 2.472508 4.250253 2.935217 3.824486 1.430171 3.552667 4.765674 2.442152 0.000000 8.333455 7.790592 7.150644 6.090584 8.663810 8.224265 8.510008 7.880447 3.002926 3.772232 1.427596 4.984081 4.360931 2.477862 5.806721 4.982226 1.419205 2.824648 0.000000 7.523993 8.394997 5.985957 6.508349 7.892255 7.826558 9.149603 8.819401 4.287202 3.754003 3.755549 4.336966 4.976450 2.460356 4.900670 5.841019 2.800248 1.407259 2.421204 0.000000 8.536298 8.696126 7.122795 6.883455 8.884324 8.649649 9.398498 8.949770 2.919038 4.294597 2.498249 5.216996 5.228722 2.883518 5.902377 5.968415 2.466677 2.469201 1.418232 1.410752 0.000000 1.893971 6.991208 2.770246 6.391421 2.876942 2.910597 8.064042 7.735665 12.700287 6.293318 11.096525 5.026622 6.643368 7.394909 4.066850 7.276820 8.703378 7.447690 9.845980 8.753351 9.886478 0.000000 3.927410 1.893560 5.296288 2.800028 3.369139 3.434884 2.885927 2.912622 11.702084 5.314669 9.553264 4.818196 4.655383 6.663194 5.303104 4.043124 7.373689 7.585118 8.764591 8.924484 9.481956 5.473829 0.000000 10.845425 9.714746 9.690422 8.203007 11.148291 10.630862 10.279660 9.604081 1.265948 6.233995 1.397097 7.509025 6.552812 5.011684 8.324946 6.948084 3.766755 5.279146 2.548866 4.478553 3.075098 12.375224 10.935039 0.000000 11.920366 10.239458 10.900512 8.919780 12.200017 11.564800 10.735349 9.957047 2.442805 7.287726 2.461200 8.645376 7.351495 6.201633 9.498534 7.578846 4.839467 6.663941 3.850879 5.970031 4.579842 13.518629 11.621561 1.529157 0.000000 2.974846 3.903592 2.735002 2.281545 2.984424 3.241934 4.910469 4.785284 8.686513 2.096684 6.849863 1.106454 2.558344 3.331086 2.181865 2.900493 4.459629 3.933443 5.725440 5.310164 6.100530 4.778221 3.765565 8.184522 9.219122 0.000000 3.916275 5.518692 2.800718 3.728055 3.985568 4.562222 6.325251 6.397726 7.753798 2.127744 6.279902 1.102662 3.377796 2.656020 2.188623 3.974385 4.001702 2.621902 4.970777 3.933906 4.963837 5.369638 5.486791 7.486757 8.718453 1.771537 0.000000 4.189987 3.791220 4.103396 2.587619 4.788260 3.360357 5.232881 3.721346 8.277054 2.110274 6.152298 2.618888 1.107269 3.352772 2.981178 2.151558 3.942037 4.496563 5.333160 5.738430 6.119976 5.890837 4.119168 7.537217 8.323033 2.518488 3.678040 0.000000 5.826373 4.716450 5.378421 3.392701 6.344528 5.109481 5.934465 4.417728 6.741981 2.111363 4.530066 3.392681 1.105047 2.650926 4.012559 2.172663 2.606142 4.017667 3.931467 4.960951 4.963116 7.505004 5.561358 5.901659 6.594430 3.628738 4.218472 1.773527 0.000000 3.707347 6.760802 2.030494 5.165278 4.696289 4.053041 7.956398 7.231793 8.221789 2.870526 6.866296 2.212292 3.897490 3.344442 1.105623 5.153600 4.666297 3.125350 5.545736 4.330448 5.426507 4.640324 6.405296 8.024903 9.285339 3.110388 2.514800 3.736917 4.412303 0.000000 2.892998 5.510089 2.129202 4.210659 4.078424 2.568898 6.896950 5.781504 8.929846 2.703465 7.197240 2.201029 3.032158 3.751401 1.107985 4.263797 4.882319 4.183446 6.054270 5.499848 6.335714 4.154565 5.069501 8.487698 9.552283 2.592527 3.110807 2.416298 3.624874 1.798865 0.000000 6.027509 2.710362 6.236728 2.123718 6.052721 5.246723 3.764358 2.322677 8.272790 3.469170 5.955594 4.271042 2.176830 4.330184 5.223378 1.111644 4.266883 5.706010 5.579735 6.720237 6.704866 7.872086 4.140004 7.297261 7.731046 3.845157 5.042554 2.519023 2.418388 5.982835 4.880169 0.000000 6.162962 3.487217 6.003907 2.101051 5.982387 5.832865 4.084490 3.818202 7.136217 2.780751 4.961403 3.639285 2.214919 3.294626 4.966227 1.104856 3.229852 4.557877 4.448994 5.463079 5.456438 8.037790 4.843633 6.281774 6.901018 3.384996 4.066362 3.090829 2.636854 5.584606 5.001731 1.815946 0.000000 7.268358 5.876549 6.510816 4.366270 7.560635 6.869036 6.702567 5.782100 4.866179 2.725211 2.596548 4.165411 2.616851 2.192165 5.121988 3.046705 1.096212 3.445401 2.167293 3.895516 3.445559 8.962660 7.003911 3.989371 4.753434 4.596039 4.543814 3.647845 2.068448 5.254606 5.103323 3.469228 2.660777 0.000000 5.485880 7.281317 3.878839 5.407571 5.901153 5.997405 8.149198 7.898368 6.362792 2.728862 5.343895 2.612999 4.182357 2.200377 2.982793 5.154480 3.445491 1.093833 3.917866 2.160827 3.444684 6.633241 7.414055 6.352240 7.752570 3.655008 2.103856 4.650770 4.575490 2.447474 3.815722 6.151406 5.080000 4.370282 0.000000 7.946159 9.273813 6.282094 7.371406 8.316115 8.408497 10.000328 9.782731 4.729418 4.629882 4.653044 4.967662 5.939678 3.445829 5.374014 6.822612 3.896249 2.160269 3.415174 1.096034 2.164059 9.003373 9.678718 5.167251 6.692612 5.969249 4.411672 6.628474 5.985134 4.664825 6.077523 7.741588 6.455806 4.991498 2.465177 0.000000 9.582640 9.727671 8.115850 7.930132 9.924805 9.721152 10.375440 9.961118 2.208630 5.384288 2.748966 6.283039 6.289853 3.973221 6.928536 6.989233 3.451599 3.462860 2.178869 2.194897 1.089769 10.883557 10.555867 2.791204 4.310334 7.172648 5.972597 7.187400 5.963024 6.382555 7.372121 7.688381 6.418990 4.337313 4.348569 2.520877 0.000000 9.473029 7.838527 8.578239 6.462888 9.758179 9.078615 8.473194 7.604742 3.222371 4.863873 1.022192 6.269490 4.836132 3.942692 7.168624 5.106748 2.519776 4.740710 2.080272 4.501399 3.377131 11.121606 9.140419 2.059342 2.519470 6.779488 6.473205 5.823109 4.115504 7.102071 7.177729 5.322571 4.514336 2.241984 5.819030 5.479447 3.752295 0.000000 2.432086 7.539875 2.809810 6.788848 3.042015 3.780219 8.488658 8.429799 12.708995 6.522349 11.243465 5.149821 7.079373 7.503496 4.265398 7.701798 8.874128 7.369633 9.931835 8.613487 9.833095 1.097938 6.086882 12.477489 13.694625 4.987450 5.266755 6.456085 7.974988 4.697859 4.612225 8.408985 8.350652 9.241873 6.457138 8.746752 10.789639 11.354183 0.000000 2.439047 7.030804 3.751027 6.721644 3.068248 3.194716 8.037921 7.776204 13.604509 7.050110 11.912118 5.811254 7.241688 8.235218 4.977867 7.722586 9.501656 8.389711 10.702355 9.724673 10.821061 1.098693 5.336917 13.221528 14.312943 5.395792 6.197927 6.427990 8.125850 5.648641 4.962417 8.226179 8.530223 9.673098 7.613506 10.016364 11.838655 11.872653 1.828593 0.000000 2.437029 7.481900 2.887784 6.814842 3.765162 3.009357 8.692023 8.037299 12.604772 6.364935 11.038859 5.225582 6.696813 7.411450 4.011002 7.521729 8.693309 7.444885 9.800292 8.711776 9.826594 1.097095 6.055099 12.294839 13.436668 5.146665 5.662417 5.885688 7.441136 4.430900 3.931649 8.070120 8.327678 8.969110 6.650753 8.951191 10.803971 11.076931 1.824901 1.832133 0.000000 3.334422 2.442030 4.702496 2.926942 3.250663 2.493068 3.774298 3.000230 11.460095 4.915648 9.310354 4.432617 4.216314 6.314610 4.656231 3.950078 7.074219 7.234095 8.484605 8.601551 9.187170 4.872822 1.098813 10.706166 11.425771 3.495510 5.248555 3.471094 5.073599 5.750591 4.255292 4.032779 4.902281 6.733212 7.040067 9.354011 10.273828 8.915331 5.610278 4.803843 5.299382 0.000000 3.530054 2.438630 4.851353 2.822447 2.585938 3.521708 3.073006 3.779115 11.611979 5.194303 9.570130 4.468875 4.826964 6.497128 5.036415 4.245283 7.335042 7.263423 8.680433 8.602053 9.266516 5.074617 1.098767 10.933911 11.721923 3.373406 4.954475 4.407552 5.842499 6.121439 5.029920 4.597504 4.900245 7.101632 6.991389 9.275446 10.330234 9.254749 5.518490 4.986553 5.798873 1.812444 0.000000 4.705218 2.434369 6.236302 3.778623 4.090969 4.161271 3.069495 3.220534 12.709890 6.395282 10.527109 5.912501 5.658971 7.740867 6.335587 4.965057 8.401457 8.682237 9.794466 10.017383 10.550582 6.038501 1.098966 11.904419 12.523727 4.858653 6.568329 5.090331 6.503988 7.440668 6.050524 4.902363 5.745097 7.971210 8.509740 10.775963 11.621079 10.063285 6.694981 5.713025 6.644677 1.839357 1.834381 0.000000 12.553599 11.060633 11.479844 9.745118 12.943349 12.142179 11.644336 10.685387 2.756490 7.957952 3.183396 9.329340 8.009887 6.858998 10.053068 8.368709 5.527440 7.261585 4.502560 6.504417 5.115304 14.091239 12.398039 2.156035 1.103733 9.960114 9.442714 8.918453 7.172263 9.766911 10.050850 8.477824 7.776186 5.472116 8.335113 7.161551 4.740870 3.285114 14.288222 14.908146 13.932813 12.130798 12.537157 13.302436 0.000000 12.620013 10.766618 11.605359 9.467671 12.788993 12.340478 11.117631 10.566638 2.743602 7.985185 3.196595 9.292920 8.097013 6.876897 10.244131 8.184444 5.545624 7.269624 4.514406 6.502022 5.113674 14.245963 12.209719 2.155285 1.103522 9.831011 9.274864 9.114300 7.419066 10.045639 10.370636 8.363326 7.402502 5.484897 8.346239 7.153030 4.729755 3.306970 14.374719 15.034788 14.222542 12.095570 12.261773 13.099354 1.776245 0.000000 11.619552 9.559954 10.750760 8.380933 11.880248 11.151541 10.051108 9.167549 3.368065 7.031441 2.573661 8.441572 6.885075 6.107317 9.331640 6.994557 4.689263 6.794045 3.990919 6.314411 4.995357 13.278978 11.021669 2.223177 1.104175 8.914100 8.623817 7.834996 6.084248 9.234457 9.294804 7.015354 6.350710 4.356226 7.886183 7.157415 4.947944 2.177013 13.528647 14.014356 13.213233 10.842676 11.201770 11.874025 1.794904 1.794633 0.000000 0.2487179 0.0846165 0.0665015 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 287 287 287 287 288 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 20503 NPrTT= 102064 LenC2= 15897 LenP2D= 46877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.72D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 286 286 286 286 286 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1975.71717547677 -1975.13790749705 0.579267979722 -1973.90709332106 1.230814175990 -1976.47639277152 -2.569299450455 -1976.61203057353 -0.135637802010 -1976.74807894845 -0.136048374921 -1976.77653899884 -0.028460050393 -1976.77892295153 -0.002383952688 -1976.77935727531 -0.000434323781 -1976.77946888530 -0.000111609991 -1976.77947487801 -0.000005992710 -1976.77941843631 0.000056441703 -1976.77942166001 -0.000003223701 -1976.77942066684 0.000000993164 -1976.77942421496 -0.000003548120 -1976.77942448327 -0.000000268310 -1976.77942449384 -0.000000010564 -1976.77942449400 -0.000000000162 -1976.77942449412 -0.000000000125 -1976.77942449416 -0.000000000042 -1976.77942449 20 1.972717189435e+03 -1.003628842928e+04 3.395167440014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 402653184 MDV= 402455571 LenX= 402455571 LenY= 402359030 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. 2.18566268e+00 4.47935301e-01 1.00106579e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015373462 0.084538958 -0.075108945 0.087644787 0.064788724 0.013250132 -0.007691925 0.050003573 -0.030735144 0.028366750 0.041666359 0.022470135 -0.069321514 -0.159001348 -0.068504231 0.053388822 0.004651433 0.192883052 -0.114110490 0.019833797 -0.156331099 -0.035364142 -0.144879415 0.126313711 -0.010914223 0.056049552 -0.047187211 -0.001316674 -0.017941062 -0.008560650 -0.000617762 0.004468366 -0.004261262 -0.000084648 -0.002487324 0.003008877 0.001247284 0.012582769 0.008752217 0.012826996 -0.002576566 0.010384915 -0.014406333 0.004131627 0.003135582 -0.015378611 0.002240758 0.004281756 0.000129839 0.003832469 -0.003904154 0.004288511 -0.000234981 -0.001764024 -0.014740412 -0.007857795 0.008998742 0.002868118 0.004234254 -0.006143260 -0.011331024 0.011482546 -0.008542237 0.061323776 0.032626646 -0.053413891 0.091267646 0.018533493 -0.018454817 0.020772306 -0.052703730 0.043160114 -0.018006903 -0.001755999 0.003694404 -0.005750764 0.011355623 0.004530870 -0.000972395 0.001596202 0.006537798 -0.007809572 -0.001553235 -0.004538904 0.005148190 -0.001430544 -0.003725072 -0.002168391 -0.003932472 0.003037824 -0.002693791 -0.001267557 0.001660837 -0.003785534 0.000882038 0.001411441 -0.003017557 0.002345208 0.003231770 -0.003199052 -0.004647061 0.003885345 0.004965494 0.001937400 -0.000883114 0.000411520 0.001994755 -0.001740181 0.001814276 -0.002566318 0.002257875 -0.002430548 0.000307177 0.000039607 -0.007416240 -0.003297126 0.005923371 -0.007344371 -0.005863172 0.004872509 -0.006098430 -0.003421518 0.008172471 -0.009665304 -0.003950717 0.004620056 -0.012340992 -0.006060315 0.000906153 -0.011567412 -0.003757020 -0.001085267 0.002863648 0.000900096 -0.001115600 0.001992686 -0.005375830 -0.000689485 0.002850905 -0.000422719 0.005266984 0.192883052 0.038941326 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1976.95579330205 -1976.95581346343 -0.000020161381 -1976.95581008082 0.000003382610 -1976.95581379118 -0.000003710365 -1976.95581382497 -0.000000033790 -1976.95581384337 -0.000000018397 -1976.95581385318 -0.000000009810 -1976.95581385354 -0.000000000362 -1976.95581385356 -0.000000000017 -1976.95581385365 -0.000000000091 -1976.95581385 10 1.969392914379e+03 -9.853448083597e+03 3.306446842961e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 402653184 MDV= 402455571 LenX= 402455571 LenY= 402359030 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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|47 H 1S|2S 0.74109 1.22730 0.97818 1.00525 1.17082 0.52494 1.79777 1.79573 1.79600 0.20991 0.20970 0.20818 0.69852 0.67510 0.69742 0.53332 0.43169 0.25948 0.74110 1.22730 0.97813 1.00538 1.17372 0.52027 1.79801 1.79572 1.79590 0.20949 0.20995 0.20826 0.70737 0.67130 0.69566 0.49344 0.45535 0.26230 1.13271 0.85904 0.96862 0.94656 1.04909 0.99123 1.26201 0.31997 0.38719 0.47114 1.13268 0.85909 0.96323 0.95895 1.13051 0.96945 1.20888 0.37033 0.37605 0.44970 1.13288 0.85889 0.98181 1.02089 1.22173 1.07380 0.95927 0.50068 0.40674 0.35211 1.13287 0.85891 0.97957 1.02309 1.20365 1.16502 0.88798 0.50265 0.46387 0.31840 1.13290 0.85886 0.98499 1.01676 1.21820 1.01945 1.01330 0.49145 0.38274 0.38051 1.13288 0.85889 0.98169 1.01989 1.20795 1.19680 0.84911 0.50005 0.48435 0.30085 1.13251 0.85921 0.97295 0.86164 1.29926 1.03154 1.04897 0.43807 0.25366 0.35450 1.15906 0.83122 0.80271 0.73053 0.96767 1.04621 1.08553 0.10761 0.21197 0.23842 1.15917 0.83109 0.82677 0.74201 0.98041 1.02344 1.10937 0.13277 0.24565 0.40814 1.17428 0.81417 0.73297 0.65952 0.80344 0.95603 0.89274 0.06905 0.17597 0.14421 1.17430 0.81420 0.73338 0.64567 0.96566 0.81939 0.85989 0.23177 0.05551 0.12962 1.17442 0.81408 0.76769 0.29900 0.86410 0.86656 0.83506 -0.13952 -0.07813 0.09380 1.17446 0.81412 0.75140 0.61801 0.71436 0.95848 0.90164 0.03356 0.21233 0.15595 1.17443 0.81419 0.74773 0.61977 0.79754 0.89555 0.89084 0.10219 0.08310 0.15374 1.17422 0.81406 0.73431 0.58088 0.89410 0.89718 0.86916 0.17772 0.19192 0.28809 1.17430 0.81413 0.74426 0.53602 0.92762 0.86946 0.84412 0.14324 0.11421 0.22974 1.17441 0.81401 0.76614 0.31677 0.82450 0.91448 0.82413 -0.11007 -0.13876 0.09127 1.17442 0.81406 0.75405 0.54904 0.90987 0.89384 0.79897 -0.04304 0.15132 0.21226 1.17431 0.81412 0.74683 0.55829 0.94237 0.88101 0.81578 0.11982 0.15211 0.19236 1.17431 0.81423 0.74167 0.79323 0.77075 0.92806 0.98987 0.11708 0.17625 0.21189 1.17431 0.81418 0.74043 0.81522 0.71839 0.97185 0.99853 0.09453 0.19849 0.22634 1.17458 0.81419 0.79399 0.24262 0.85765 0.83468 0.77640 0.10408 0.06201 0.12508 1.17420 0.81432 0.72656 0.71771 0.90469 0.90996 0.92155 0.19414 0.19754 0.22187 0.50811 0.19820 0.51343 0.23960 0.51164 0.24227 0.51294 0.26163 0.50885 0.22249 0.50851 0.24318 0.50335 0.24708 0.51241 0.24501 0.51787 0.27106 0.51828 0.25788 0.51623 0.26260 0.50534 0.18436 0.49833 0.20401 0.49855 0.20331 0.49993 0.21447 0.49942 0.20962 0.49522 0.19565 0.49514 0.18818 0.50140 0.22146 0.50371 0.23879 0.50363 0.23730 0.51140 0.27714 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 47 S S O O O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 1.039593 1.051361 -0.387554 -0.418866 -0.508791 -0.536023 -0.499151 -0.532449 -0.252310 -0.180926 -0.458823 -0.422387 -0.429386 0.502924 -0.334296 -0.279080 -0.621654 -0.397104 0.523114 -0.214801 -0.396992 -0.717340 -0.752278 0.214724 -0.782527 0.293692 0.246962 0.246082 0.225427 0.268664 0.248309 0.249575 0.242573 0.211067 0.223843 0.221177 0.310305 0.297657 0.298145 0.285601 0.290961 0.309127 0.316683 0.277140 0.257499 0.259064 0.211462 0.00000 2.60847983e+00 8.45910964e-01 1.07390807e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.6301 2.1501 2.7296 7.4854 -120.2853 -202.6848 -173.6115 25.3151 -12.7602 -4.4681 45.2419 -37.1576 -8.0843 25.3151 -12.7602 -4.4681 193.8772 334.4084 47.4631 53.3583 -62.2303 65.9098 -91.9741 106.5723 10.9665 -7.2111 -10525.5929 -7540.3025 -849.0245 2753.7011 17.9638 2056.7854 -73.9243 551.8490 63.9273 -3469.0242 -2321.8163 -1362.0235 66.9823 203.0193 711.7363 0 -1976.9558139 5.864E-9 1.376E-5 33.6362401,-27.6257732,-6.0104669,18.8211682,-9.4869284,-3.3219219 C01 [X(C14H22N2O7S2)] 2.6084798 0.845911 1.0739081 @ -0.000011930 0.000044778 0.000050650 0.000019677 0.000038802 -0.000018108 0.000034906 -0.000031895 -0.000012506 -0.000004569 -0.000019819 -0.000018784 0.000004180 -0.000011562 -0.000017392 0.000006741 0.000018581 -0.000036211 0.000002110 -0.000002520 -0.000013994 -0.000023256 -0.000018790 0.000035114 0.000005204 -0.000025850 0.000022649 0.000005279 -0.000018678 -0.000011956 0.000018311 -0.000006611 0.000001299 0.000018877 0.000018230 -0.000000884 -0.000002831 -0.000004901 -0.000001148 -0.000005738 0.000012741 0.000008449 -0.000047262 -0.000004112 0.000015677 0.000018711 0.000008342 0.000014066 0.000001862 -0.000002872 -0.000004733 0.000001162 -0.000001326 0.000006962 -0.000013373 -0.000003796 0.000009457 -0.000005203 -0.000001205 0.000000216 0.000002675 0.000001005 0.000003690 0.000005989 0.000002653 -0.000004299 0.000003592 -0.000005450 -0.000025843 -0.000022896 0.000016773 -0.000035485 -0.000023156 0.000017889 -0.000016756 -0.000001884 0.000006726 0.000001440 -0.000004667 0.000005592 0.000001808 0.000000315 -0.000004406 0.000000783 0.000001598 -0.000000034 0.000000689 0.000005608 0.000000930 0.000007248 0.000002894 0.000002689 0.000002528 -0.000002243 -0.000001178 -0.000008042 -0.000002076 -0.000004485 -0.000003674 -0.000001235 -0.000002366 -0.000003622 0.000001210 -0.000000012 0.000000775 -0.000000442 0.000002012 0.000004638 0.000001698 -0.000000909 0.000001648 -0.000003136 -0.000003530 -0.000000257 -0.000001322 0.000004713 0.000005552 -0.000000109 0.000003750 0.000004079 -0.000001160 0.000000741 0.000005514 0.000001237 -0.000004723 0.000011884 -0.000003294 0.000002459 -0.000005218 -0.000001185 0.000004312 0.000002990 0.000001673 -0.000011553 0.000013647 0.000009663 -0.000011736 0.000003297 0.000007795 -0.000009402 0.000002162 372.2889999999998 AuxInfo=1/0/N:25,22,23,20,21,18,12,13,15,16,17,24,19,14,11,10,9,5,6,7,8,3,4,1,2/E:(2,3)(7,8)(9,10)(18,19,20,21)(22,23)(24,25)/CRV:4.3,5.3,6.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1/rA:47SSOOO1O1O1O1O1NNCCC3CCC3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;s10;s10;s10;s3s12;s4s13;s14;s14;s11s17;s18;s19s20;s1;s2;s9s11;s24;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s20;s21;s11;s22;s22;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000266516 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C14H22N2O7S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 372.2889999999998 0 1 AuxInfo=1/0/N:25,22,23,20,21,18,12,13,15,16,17,24,19,14,11,10,9,5,6,7,8,3,4,1,2/E:(2,3)(7,8)(9,10)(18,19,20,21)(22,23)(24,25)/CRV:4.3,5.3,6.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1/rA:47SSOOO1O1O1O1O1NNCCC3CCC3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;s10;s10;s10;s3s12;s4s13;s14;s14;s11s17;s18;s19s20;s1;s2;s9s11;s24;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s20;s21;s11;s22;s22;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-711.inp" -scrdir="/scratch/" chk=000266516-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 000266516 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 32 32 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000186 0.000053 0.085042 0.025189 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.185425e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2600.6525770697 310 712 310 104 104 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 47 47 47 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 0 372.2889999999998 AuxInfo=1/0/N:25,22,23,20,21,18,12,13,15,16,17,24,19,14,11,10,9,5,6,7,8,3,4,1,2/E:(2,3)(7,8)(9,10)(18,19,20,21)(22,23)(24,25)/CRV:4.3,5.3,6.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1/rA:47SSOOO1O1O1O1O1NNCCC3CCC3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;s10;s10;s10;s3s12;s4s13;s14;s14;s11s17;s18;s19s20;s1;s2;s9s11;s24;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s20;s21;s11;s22;s22;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.232190 0.000000 1.878137 6.154181 0.000000 4.501969 1.905562 4.879437 0.000000 1.620643 4.723001 2.901200 4.156836 0.000000 1.628966 4.646662 2.847840 4.183785 2.795057 0.000000 6.353121 1.614879 7.276513 2.904653 5.492378 6.031054 0.000000 6.029056 1.626440 6.892669 2.833062 5.885447 5.039958 2.803866 0.000000 11.271524 10.590758 9.958835 8.969662 11.588826 11.197250 11.150198 10.594526 0.000000 4.638899 4.873590 3.806973 3.062583 5.025726 4.519371 5.940012 5.250738 6.768072 0.000000 9.522482 8.368185 8.453071 6.840002 9.827234 9.269590 9.005663 8.272641 2.352225 4.891832 0.000000 3.413519 4.861391 2.516211 3.113405 3.741368 3.714392 5.891930 5.565033 7.914533 1.470954 6.214171 0.000000 4.886720 3.963134 4.548923 2.448785 5.281466 4.310070 5.194755 3.992301 7.310279 1.468358 5.157998 2.493269 0.000000 5.860251 6.055459 4.729064 4.213391 6.229640 5.853231 6.967768 6.381303 5.429282 1.411151 3.746436 2.515155 2.522074 0.000000 2.806372 5.736833 1.480673 4.235840 3.757519 3.086066 6.957211 6.266328 8.657192 2.492902 7.069229 1.546052 3.296590 3.403383 0.000000 5.403734 2.840990 5.425574 1.477029 5.371530 4.880637 3.837099 3.031860 7.807836 2.544822 5.576531 3.286352 1.546438 3.456868 4.411740 0.000000 7.104170 6.439323 6.095893 4.739416 7.434195 6.905108 7.263186 6.533532 4.394875 2.472598 2.420290 3.812203 2.946173 1.424255 4.719166 3.624243 0.000000 6.143642 7.185392 4.679132 5.293197 6.531604 6.437800 8.031021 7.666080 5.360825 2.472508 4.250253 2.935218 3.824486 1.430172 3.552667 4.765674 2.442152 0.000000 8.333455 7.790592 7.150644 6.090585 8.663810 8.224265 8.510007 7.880446 3.002926 3.772232 1.427595 4.984082 4.360931 2.477862 5.806720 4.982226 1.419204 2.824648 0.000000 7.523993 8.394996 5.985957 6.508349 7.892255 7.826558 9.149602 8.819400 4.287202 3.754003 3.755548 4.336966 4.976450 2.460356 4.900669 5.841019 2.800248 1.407259 2.421203 0.000000 8.536298 8.696126 7.122795 6.883455 8.884324 8.649649 9.398498 8.949769 2.919038 4.294598 2.498248 5.216996 5.228722 2.883518 5.902376 5.968415 2.466677 2.469201 1.418232 1.410752 0.000000 1.893971 6.991208 2.770246 6.391420 2.876941 2.910596 8.064041 7.735664 12.700287 6.293318 11.096525 5.026621 6.643368 7.394910 4.066850 7.276820 8.703378 7.447690 9.845979 8.753351 9.886478 0.000000 3.927410 1.893559 5.296288 2.800027 3.369139 3.434884 2.885927 2.912621 11.702084 5.314668 9.553263 4.818196 4.655383 6.663193 5.303104 4.043123 7.373689 7.585118 8.764590 8.924484 9.481956 5.473829 0.000000 10.845425 9.714747 9.690421 8.203007 11.148292 10.630862 10.279659 9.604080 1.265948 6.233995 1.397098 7.509025 6.552812 5.011684 8.324946 6.948085 3.766755 5.279146 2.548866 4.478552 3.075098 12.375224 10.935039 0.000000 11.920365 10.239458 10.900512 8.919781 12.200017 11.564800 10.735349 9.957046 2.442805 7.287726 2.461201 8.645376 7.351494 6.201633 9.498533 7.578846 4.839467 6.663941 3.850879 5.970031 4.579842 13.518629 11.621561 1.529157 0.000000 2.974846 3.903592 2.735002 2.281545 2.984424 3.241934 4.910468 4.785283 8.686513 2.096684 6.849863 1.106454 2.558345 3.331086 2.181866 2.900493 4.459630 3.933444 5.725440 5.310164 6.100530 4.778221 3.765565 8.184522 9.219123 0.000000 3.916275 5.518692 2.800718 3.728055 3.985568 4.562222 6.325251 6.397726 7.753798 2.127744 6.279902 1.102662 3.377797 2.656021 2.188623 3.974385 4.001703 2.621903 4.970776 3.933906 4.963837 5.369638 5.486791 7.486757 8.718453 1.771537 0.000000 4.189987 3.791220 4.103396 2.587619 4.788261 3.360358 5.232881 3.721345 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2.710362 6.236729 2.123717 6.052722 5.246724 3.764357 2.322677 8.272790 3.469169 5.955594 4.271042 2.176830 4.330184 5.223378 1.111644 4.266883 5.706010 5.579735 6.720237 6.704866 7.872086 4.140004 7.297260 7.731046 3.845157 5.042554 2.519023 2.418388 5.982835 4.880169 0.000000 6.162962 3.487217 6.003907 2.101051 5.982387 5.832865 4.084489 3.818201 7.136217 2.780751 4.961403 3.639285 2.214919 3.294626 4.966227 1.104856 3.229853 4.557878 4.448994 5.463079 5.456438 8.037790 4.843632 6.281774 6.901018 3.384996 4.066363 3.090829 2.636854 5.584606 5.001731 1.815945 0.000000 7.268358 5.876549 6.510817 4.366271 7.560635 6.869036 6.702566 5.782100 4.866179 2.725211 2.596548 4.165412 2.616851 2.192165 5.121988 3.046705 1.096212 3.445401 2.167293 3.895516 3.445560 8.962660 7.003911 3.989371 4.753433 4.596040 4.543814 3.647845 2.068447 5.254606 5.103323 3.469228 2.660778 0.000000 5.485880 7.281317 3.878839 5.407571 5.901153 5.997405 8.149197 7.898368 6.362792 2.728863 5.343895 2.612999 4.182357 2.200378 2.982793 5.154481 3.445491 1.093834 3.917866 2.160827 3.444684 6.633242 7.414055 6.352240 7.752570 3.655009 2.103856 4.650771 4.575490 2.447474 3.815723 6.151407 5.080001 4.370282 0.000000 7.946158 9.273812 6.282094 7.371406 8.316115 8.408497 10.000327 9.782730 4.729417 4.629883 4.653043 4.967662 5.939678 3.445829 5.374014 6.822612 3.896249 2.160269 3.415174 1.096034 2.164059 9.003374 9.678718 5.167251 6.692612 5.969249 4.411672 6.628474 5.985134 4.664825 6.077523 7.741588 6.455806 4.991498 2.465177 0.000000 9.582640 9.727672 8.115850 7.930132 9.924806 9.721152 10.375440 9.961118 2.208630 5.384289 2.748966 6.283039 6.289853 3.973222 6.928536 6.989233 3.451599 3.462860 2.178869 2.194897 1.089769 10.883557 10.555867 2.791204 4.310334 7.172649 5.972597 7.187400 5.963024 6.382555 7.372121 7.688381 6.418991 4.337313 4.348569 2.520876 0.000000 9.473029 7.838527 8.578239 6.462888 9.758179 9.078615 8.473193 7.604742 3.222371 4.863873 1.022193 6.269490 4.836132 3.942691 7.168624 5.106748 2.519776 4.740710 2.080272 4.501399 3.377132 11.121606 9.140418 2.059342 2.519470 6.779488 6.473205 5.823109 4.115504 7.102071 7.177728 5.322570 4.514337 2.241984 5.819030 5.479447 3.752295 0.000000 2.432086 7.539875 2.809810 6.788848 3.042015 3.780219 8.488658 8.429799 12.708995 6.522349 11.243464 5.149820 7.079374 7.503496 4.265399 7.701798 8.874128 7.369633 9.931835 8.613487 9.833095 1.097939 6.086883 12.477489 13.694624 4.987450 5.266755 6.456085 7.974988 4.697859 4.612225 8.408986 8.350652 9.241873 6.457137 8.746751 10.789639 11.354183 0.000000 2.439047 7.030804 3.751027 6.721644 3.068247 3.194716 8.037921 7.776204 13.604509 7.050110 11.912118 5.811253 7.241689 8.235218 4.977868 7.722586 9.501657 8.389711 10.702355 9.724673 10.821060 1.098693 5.336917 13.221528 14.312943 5.395792 6.197927 6.427991 8.125850 5.648641 4.962417 8.226179 8.530223 9.673098 7.613506 10.016364 11.838655 11.872653 1.828593 0.000000 2.437030 7.481900 2.887784 6.814843 3.765162 3.009357 8.692023 8.037299 12.604772 6.364935 11.038859 5.225582 6.696814 7.411450 4.011002 7.521729 8.693310 7.444885 9.800292 8.711776 9.826594 1.097096 6.055100 12.294839 13.436668 5.146666 5.662417 5.885689 7.441136 4.430900 3.931650 8.070121 8.327678 8.969110 6.650754 8.951191 10.803972 11.076931 1.824902 1.832133 0.000000 3.334422 2.442029 4.702496 2.926941 3.250664 2.493069 3.774297 3.000229 11.460095 4.915648 9.310353 4.432617 4.216314 6.314610 4.656232 3.950078 7.074219 7.234096 8.484604 8.601550 9.187169 4.872822 1.098813 10.706165 11.425771 3.495509 5.248555 3.471094 5.073598 5.750591 4.255292 4.032779 4.902281 6.733212 7.040068 9.354011 10.273828 8.915330 5.610279 4.803843 5.299382 0.000000 3.530054 2.438630 4.851354 2.822447 2.585939 3.521709 3.073005 3.779114 11.611979 5.194303 9.570130 4.468875 4.826964 6.497128 5.036416 4.245283 7.335042 7.263423 8.680433 8.602052 9.266516 5.074617 1.098767 10.933911 11.721923 3.373406 4.954476 4.407552 5.842498 6.121439 5.029920 4.597504 4.900245 7.101632 6.991390 9.275446 10.330234 9.254749 5.518490 4.986554 5.798874 1.812445 0.000000 4.705218 2.434369 6.236302 3.778623 4.090969 4.161271 3.069496 3.220535 12.709891 6.395282 10.527109 5.912502 5.658971 7.740867 6.335588 4.965058 8.401457 8.682238 9.794466 10.017383 10.550582 6.038500 1.098967 11.904420 12.523727 4.858653 6.568329 5.090331 6.503988 7.440668 6.050523 4.902363 5.745097 7.971210 8.509741 10.775963 11.621080 10.063285 6.694981 5.713025 6.644677 1.839357 1.834382 0.000000 12.553599 11.060634 11.479845 9.745119 12.943350 12.142179 11.644336 10.685387 2.756491 7.957952 3.183397 9.329341 8.009887 6.858998 10.053068 8.368710 5.527440 7.261586 4.502561 6.504417 5.115305 14.091239 12.398039 2.156035 1.103733 9.960115 9.442715 8.918453 7.172263 9.766911 10.050850 8.477824 7.776187 5.472116 8.335114 7.161551 4.740870 3.285114 14.288222 14.908146 13.932813 12.130798 12.537157 13.302436 0.000000 12.620012 10.766618 11.605359 9.467671 12.788993 12.340478 11.117630 10.566637 2.743602 7.985185 3.196596 9.292920 8.097012 6.876897 10.244130 8.184444 5.545623 7.269623 4.514407 6.502022 5.113674 14.245962 12.209719 2.155285 1.103522 9.831011 9.274864 9.114300 7.419066 10.045638 10.370635 8.363326 7.402502 5.484897 8.346239 7.153029 4.729755 3.306970 14.374718 15.034788 14.222542 12.095569 12.261772 13.099354 1.776246 0.000000 11.619552 9.559955 10.750760 8.380933 11.880249 11.151541 10.051107 9.167549 3.368065 7.031441 2.573662 8.441573 6.885075 6.107317 9.331640 6.994557 4.689263 6.794045 3.990919 6.314411 4.995357 13.278978 11.021668 2.223177 1.104175 8.914100 8.623817 7.834996 6.084248 9.234457 9.294804 7.015354 6.350711 4.356226 7.886183 7.157415 4.947944 2.177014 13.528648 14.014356 13.213233 10.842675 11.201770 11.874026 1.794904 1.794632 0.000000 C14H22N2O7S2 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 0 372.2889999999998 AuxInfo=1/0/N:25,22,23,20,21,18,12,13,15,16,17,24,19,14,11,10,9,5,6,7,8,3,4,1,2/E:(2,3)(7,8)(9,10)(18,19,20,21)(22,23)(24,25)/CRV:4.3,5.3,6.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1/rA:47SSOOO1O1O1O1O1NNCCC3CCC3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;s10;s10;s10;s3s12;s4s13;s14;s14;s11s17;s18;s19s20;s1;s2;s9s11;s24;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s20;s21;s11;s22;s22;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2487179 0.0846165 0.0665015 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= 20503 NPrTT= 102064 LenC2= 15897 LenP2D= 46877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.72D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 286 286 286 286 286 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1975.78834983255 -1974.66184911783 1.126500714717 -1973.26258906791 1.399260049924 -1976.04752785617 -2.784938788260 -1972.28813267911 3.759395177055 -1976.57846317327 -4.290330494161 -1976.85738777320 -0.278924599932 -1976.93173567971 -0.074347906510 -1976.94063264914 -0.008896969426 -1976.95407695017 -0.013444301032 -1976.95547728888 -0.001400338712 -1976.95564610253 -0.000168813644 -1976.95574746252 -0.000101359991 -1976.95575700998 -0.000009547460 -1976.95585054301 -0.000093533031 -1976.95581547632 0.000035066691 -1976.95585711892 -0.000041642603 -1976.95585611832 0.000001000598 -1976.95585729344 -0.000001175114 -1976.95585750448 -0.000000211046 -1976.95585753253 -0.000000028045 -1976.95585753288 -0.000000000352 -1976.95585753303 -0.000000000149 -1976.95585753311 -0.000000000080 -1976.95585753310 0.000000000008 -1976.95585753 25 1.969392578310e+03 -9.853448012483e+03 3.306446999571e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 402653184 MDV= 402455059 LenX= 402455059 LenY= 402358518 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652400 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= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.14D-14 1.00D-09 XBig12= 1.29D+03 2.10D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 5.23D+02 3.42D+00. 141 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 1.60D+00 1.81D-01. 141 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 7.44D-04 2.38D-03. 105 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 1.43D-07 6.73D-05. 15 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 1.61D-11 3.26D-07. 3 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 2.85D-15 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 687 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 406.475 -5.646 260.220 4.478 15.235 168.816 661.501 -71.083 535.415 23.776 51.570 437.094 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7724.300S Sun Mar 4 00:52:40 2018 -88.33831 -88.31004 -18.83078 -18.81080 -18.80826 -18.80181 -18.78670 -18.78410 -18.73579 -14.04502 -14.02997 -10.00890 -9.98633 -9.97360 -9.95963 -9.95527 -9.95500 -9.95479 -9.95013 -9.94349 -9.90718 -9.90614 -9.90395 -9.89932 -9.88830 -7.92926 -7.90127 -5.94901 -5.94781 -5.94627 -5.92116 -5.91964 -5.91826 -1.02289 -0.99671 -0.95019 -0.94552 -0.92115 -0.92100 -0.89791 -0.87708 -0.86315 -0.76807 -0.75793 -0.73090 -0.70901 -0.70047 -0.68750 -0.66154 -0.64981 -0.62586 -0.60332 -0.58360 -0.57440 -0.56554 -0.54780 -0.50755 -0.50103 -0.49622 -0.48299 -0.47443 -0.46565 -0.45954 -0.45093 -0.44469 -0.44044 -0.43818 -0.43441 -0.42670 -0.42014 -0.41687 -0.41169 -0.40832 -0.40596 -0.40259 -0.38973 -0.38897 -0.38037 -0.37643 -0.36458 -0.36251 -0.35479 -0.35135 -0.34663 -0.34575 -0.32780 -0.32261 -0.32061 -0.30800 -0.29591 -0.28934 -0.28576 -0.28114 -0.27747 -0.27139 -0.26737 -0.26346 -0.26098 -0.25558 -0.24840 -0.23950 -0.20325 -0.19951 -0.17054 -0.14856 -0.12607 -0.08573 -0.06426 -0.05005 -0.04135 -0.02631 -0.01893 -0.01154 0.00319 0.01318 0.03493 0.04187 0.05859 0.07107 0.07319 0.08132 0.09099 0.09619 0.10081 0.10842 0.11246 0.11353 0.11779 0.11980 0.12551 0.12744 0.13011 0.13328 0.14442 0.14796 0.15362 0.15730 0.16398 0.16530 0.16909 0.17421 0.17958 0.18665 0.18916 0.19722 0.20165 0.20649 0.20885 0.21474 0.22415 0.22594 0.23318 0.23918 0.24494 0.24596 0.25272 0.26090 0.26537 0.26912 0.27807 0.28149 0.28912 0.29621 0.30465 0.31257 0.31956 0.32466 0.33137 0.33533 0.33960 0.35120 0.35907 0.36668 0.37131 0.37747 0.37986 0.39672 0.39892 0.40344 0.41192 0.42053 0.42318 0.43109 0.43679 0.44580 0.45827 0.47244 0.48195 0.48710 0.49432 0.49728 0.50139 0.50819 0.52505 0.53078 0.55099 0.55940 0.57725 0.58576 0.59742 0.59816 0.60105 0.61831 0.62231 0.63221 0.63921 0.64419 0.65499 0.66225 0.66728 0.68286 0.68859 0.70383 0.72066 0.72478 0.73129 0.73995 0.74786 0.75537 0.76409 0.77280 0.77723 0.78452 0.79423 0.79885 0.81905 0.82753 0.84008 0.85651 0.88319 0.88805 0.90299 0.91617 0.92788 0.93249 0.94642 0.96084 0.96895 0.98674 0.99205 1.00001 1.00496 1.01362 1.02903 1.03905 1.04386 1.05326 1.05595 1.06071 1.07792 1.08272 1.09674 1.10494 1.11377 1.11969 1.12901 1.15085 1.16388 1.19010 1.19744 1.21908 1.24223 1.24802 1.30379 1.31515 1.34108 1.35703 1.36903 1.40259 1.40942 1.44527 1.45995 1.48762 1.56790 1.63616 1.68318 1.69170 5.00468 5.02192 5.03739 5.05415 5.08917 5.11541 7.20036 7.21539 22.29476 22.41043 22.47236 22.47635 22.48489 22.51300 22.56729 22.58006 22.59383 22.60754 22.63039 22.65690 22.72202 22.78700 31.49059 31.55589 41.35583 41.37407 41.38064 41.39757 41.45547 41.47660 41.54529 191.41576 191.43455 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 47 S S O O O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 1.039409 1.051436 -0.387603 -0.418940 -0.508746 -0.535943 -0.499147 -0.532513 -0.252294 -0.180906 -0.458697 -0.422584 -0.429185 0.503026 -0.334040 -0.279049 -0.621706 -0.397135 0.523102 -0.214857 -0.396896 -0.717337 -0.752437 0.214599 -0.782559 0.293653 0.246994 0.246044 0.225384 0.268608 0.248267 0.249576 0.242616 0.211097 0.223842 0.221202 0.310249 0.297641 0.298149 0.285601 0.290963 0.309183 0.316721 0.277149 0.257515 0.259082 0.211465 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 O O N N C C C C C C C C C C C C C C 1.039409 1.051436 -0.387603 -0.418940 -0.508746 -0.535943 -0.499147 -0.532513 -0.252294 -0.180906 -0.161057 0.118063 0.042243 0.503026 0.182836 0.213144 -0.410609 -0.173293 0.523102 0.006345 -0.086648 0.157377 0.150616 0.214599 -0.054497 0.00000 -1.96257988e+00 -1.63779447e+00 1.46308427e+00 4.06474951e+02 -5.64620675e+00 2.60220075e+02 4.47807706e+00 1.52352824e+01 1.68816089e+02 -4.1741 -0.0009 -0.0002 0.0005 2.0385 5.9795 16.4834 20.2423 30.2030 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3817 20.0656 30.0541 32.8631 43.1559 50.2059 52.8797 59.4905 64.7901 68.5893 73.6182 95.1421 104.9173 129.4857 140.1895 151.4713 161.1370 180.1533 187.2400 192.8466 193.2035 213.5853 226.2215 236.3700 253.5179 256.5503 262.5605 293.1898 296.2495 317.5922 332.4930 345.5951 350.1487 370.5384 377.3528 411.0512 423.6212 433.8172 458.9847 466.9107 501.5280 513.9022 541.5976 569.6213 579.7256 591.7667 603.9610 612.9359 649.5662 654.5847 687.4678 743.2634 774.2873 785.0369 822.2749 825.7655 833.4861 834.0480 854.4993 885.1240 893.5720 901.3622 915.0298 918.4750 963.0485 966.8530 975.8381 980.3029 996.1888 997.1895 1006.0387 1021.9999 1030.0266 1037.3192 1039.6009 1039.6838 1058.0775 1096.2345 1109.9874 1182.8846 1186.1009 1193.4981 1223.1082 1225.8546 1252.1749 1282.5073 1286.4906 1316.8766 1319.9042 1321.7818 1332.9388 1349.4423 1360.3498 1374.6595 1386.1681 1387.7579 1394.1550 1414.8920 1416.2262 1417.0823 1421.3300 1425.2450 1439.4950 1443.0171 1449.4971 1469.3452 1470.5128 1491.1440 1496.6797 1528.7674 1590.6212 1619.5444 1629.7285 2952.6407 2989.1581 2993.3571 2994.2552 3003.2895 3026.8174 3040.2433 3050.1397 3057.4126 3060.0891 3081.8357 3095.5432 3098.5366 3127.0089 3132.9416 3160.2413 3177.6583 3183.4258 3188.7772 3198.0718 3208.5820 3533.8229 6.1937 4.8667 7.8198 5.4170 6.6602 6.1733 5.9725 4.3716 5.4308 1.3891 6.2113 4.4320 2.7799 4.7337 5.3857 1.6836 1.6209 2.8616 4.4587 3.2768 3.3246 1.5937 3.4331 4.4855 4.0971 4.2332 4.5480 5.0727 4.6593 5.2927 4.5900 10.5053 7.6610 3.7679 5.9889 2.5500 5.8301 4.2725 3.1160 7.7168 4.6079 2.7961 2.9810 4.6333 3.0810 8.8227 8.0333 2.1417 2.3453 3.0209 1.8192 4.8615 1.3760 1.2320 3.5511 11.7314 4.4912 2.8050 4.1598 1.3984 6.2303 3.4349 2.9642 3.3797 2.2727 3.6668 5.6295 1.3205 1.3308 1.8560 1.3402 2.4740 1.8067 4.0606 1.7981 1.7661 1.9205 1.7590 1.8021 1.5928 1.4951 1.3952 2.2309 1.2795 1.4297 1.2546 1.4792 1.2617 1.2849 1.1865 1.1262 1.2416 1.2881 1.3403 3.2401 1.4754 2.0881 1.0516 1.0501 1.0525 2.1713 1.0746 1.0881 1.0857 1.0453 1.1033 1.1247 2.2980 1.1884 2.4006 5.4482 6.6733 4.7512 1.0619 1.0604 1.0613 1.0363 1.0644 1.0247 1.0248 1.0992 1.1005 1.1017 1.1032 1.1003 1.0982 1.0894 1.0872 1.0946 1.1079 1.1084 1.1079 1.1079 1.0950 1.0764 0.0010 0.0012 0.0042 0.0034 0.0073 0.0092 0.0098 0.0091 0.0134 0.0039 0.0198 0.0236 0.0180 0.0468 0.0624 0.0228 0.0248 0.0547 0.0921 0.0718 0.0731 0.0428 0.1035 0.1477 0.1551 0.1642 0.1847 0.2569 0.2409 0.3145 0.2990 0.7393 0.5534 0.3048 0.5025 0.2539 0.6164 0.4737 0.3868 0.9912 0.6829 0.4351 0.5152 0.8857 0.6101 1.8203 1.7265 0.4741 0.5830 0.7626 0.5066 1.5823 0.4860 0.4473 1.4146 4.7132 1.8383 1.1496 1.7895 0.6455 2.9310 1.6442 1.4623 1.6798 1.2419 2.0195 3.1584 0.7477 0.7781 1.0874 0.7992 1.5225 1.1294 2.5744 1.1450 1.1248 1.2668 1.2455 1.3082 1.3131 1.2392 1.1709 1.9664 1.1328 1.3208 1.2158 1.4424 1.2892 1.3189 1.2214 1.1789 1.3322 1.4045 1.4922 3.6681 1.6741 2.3912 1.2403 1.2409 1.2453 2.5844 1.2861 1.3284 1.3320 1.2940 1.4035 1.4330 3.0105 1.5685 3.3056 8.1215 10.3128 7.4351 5.4547 5.5826 5.6031 5.4741 5.6567 5.5310 5.5809 6.0250 6.0609 6.0782 6.1732 6.2118 6.2120 6.2764 6.2874 6.4410 6.5910 6.6184 6.6374 6.6761 6.6418 7.9196 0.4907 3.2897 0.6582 0.8986 0.5415 0.8148 9.3949 0.4967 8.2891 0.6929 0.1608 5.6693 0.7498 2.1996 1.9991 3.1859 1.0974 30.2607 0.8325 1.5490 3.9371 4.6050 6.1486 15.1880 5.4274 4.7687 4.7621 3.9224 43.8044 3.2287 13.9137 36.2138 17.9701 1.9762 3.7760 15.7226 32.7847 18.6353 4.9687 42.6614 44.0432 12.9862 11.7956 2.7471 8.2349 30.2437 104.6814 12.1422 19.5076 15.9135 34.7403 4.3029 25.1140 23.8722 3.6687 104.2446 51.7361 42.3637 6.2608 15.8873 61.9682 23.3024 54.6091 12.9470 74.2700 5.2883 5.5518 3.6013 14.5445 3.9630 42.2054 71.8596 90.5189 4.7665 1.5150 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