Gaussian 09 GINC-KIMIK2027 CBGUSER 000284815 EM64L-G09RevD.01 27-Apr-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 428.2875999999997 0 1 AuxInfo=1/0/N:28,29,30,31,22,23,16,17,18,19,26,27,20,21,14,15,12,13,24,25,10,11,8,9,6,7,2,3,4,5,1/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1,27.1,28.1/rA:51SO1O1OOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;;;s1;s1;s12;s13;s12;s13;s14;s15;s10s18;s11s19;s16s20;s17s21;s4s6s14;s5s7s15;s8s10;s9s11;s26;s27;s4;s5;s16;s17;s18;s19;s22;s23;s10;s11;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28550.inp" -scrdir="/scratch/" chk=000284815.chk nprocshared=4 mem=7GB #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 000284815 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 32 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 4 4 5 5 6 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 26 27 28 28 28 29 29 29 30 30 30 31 31 31 2 3 12 13 24 30 25 31 24 25 26 27 20 26 38 21 27 39 14 16 15 17 18 24 19 25 22 32 23 33 20 34 21 35 22 23 36 37 28 29 40 41 42 43 44 45 46 47 48 49 50 51 1.636 1.6359 1.9283 1.9281 1.3928 1.4831 1.3966 1.4829 1.2328 1.2539 1.263 1.2635 1.4201 1.4026 1.0231 1.4204 1.4026 1.0231 1.4165 1.4001 1.4143 1.4002 1.4151 1.4895 1.4149 1.4913 1.4084 1.0946 1.4083 1.0945 1.4172 1.0953 1.4175 1.0953 1.4214 1.4216 1.0908 1.0908 1.5281 1.5281 1.106 1.1057 1.0991 1.106 1.1057 1.0991 1.0988 1.103 1.1024 1.0987 1.1031 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 2 2 2 3 3 12 24 25 20 20 26 21 21 27 1 1 14 1 1 15 12 12 18 13 13 19 12 12 22 13 13 23 14 14 20 15 15 21 10 10 18 11 11 19 16 16 20 17 17 21 4 4 6 5 5 7 8 8 10 9 9 11 26 26 26 40 40 41 27 27 27 43 43 44 4 4 4 46 46 47 5 5 5 49 49 50 1 1 1 1 1 1 4 5 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 3 12 13 12 13 13 30 31 26 38 38 27 39 39 14 16 16 15 17 17 18 24 24 19 25 25 22 32 32 23 33 33 20 34 34 21 35 35 18 22 22 19 23 23 20 36 36 21 37 37 6 14 14 7 15 15 10 28 28 11 29 29 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 118.2771 104.979 106.3935 106.4078 105.0488 116.2964 115.0741 115.1083 128.6698 115.366 115.9638 128.6904 115.3555 115.9537 124.5095 112.9548 121.863 124.232 113.1725 121.9248 117.592 122.7382 119.5868 117.6158 122.514 119.7876 120.2196 118.4977 121.2767 120.1843 118.5203 121.2894 121.364 117.7777 120.858 121.3491 117.7768 120.8737 117.138 123.222 119.64 117.1385 123.2427 119.6187 119.3162 121.0619 119.6218 119.3023 121.064 119.6337 122.6369 112.0783 125.2664 122.8392 111.9037 125.2394 123.4655 122.9809 113.5527 123.4836 122.9652 113.5502 111.0555 111.5705 108.5703 108.1446 108.6107 108.823 111.025 111.6088 108.5681 108.1464 108.5926 108.8332 104.7742 110.2642 109.9644 111.3201 111.2232 109.2301 104.7751 110.2756 109.976 111.311 111.2156 109.2237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 13 13 2 2 3 3 12 12 30 30 24 24 24 31 31 25 25 25 26 26 38 38 20 20 38 38 27 27 39 39 21 21 39 39 1 1 16 16 1 1 14 14 1 1 17 17 1 1 15 15 12 12 24 24 12 12 18 18 13 13 25 25 13 13 19 19 12 12 32 32 13 13 33 33 14 14 34 34 15 15 35 35 10 10 18 18 11 11 19 19 8 8 8 10 10 10 9 9 9 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 26 26 27 27 27 27 27 27 12 12 12 12 12 12 13 13 13 13 13 13 24 24 30 30 30 25 25 31 31 31 20 20 20 20 26 26 26 26 21 21 21 21 27 27 27 27 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 24 24 24 24 19 19 19 19 25 25 25 25 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 28 28 28 28 28 28 29 29 29 29 29 29 14 16 14 16 14 16 15 17 15 17 15 17 6 14 46 47 48 7 15 49 50 51 18 22 18 22 8 28 8 28 19 23 19 23 9 29 9 29 18 24 18 24 22 32 22 32 19 25 19 25 23 33 23 33 20 34 20 34 4 6 4 6 21 35 21 35 5 7 5 7 20 36 20 36 21 37 21 37 10 22 10 22 11 23 11 23 16 36 16 36 17 37 17 37 40 41 42 40 41 42 43 44 45 43 44 45 171.3004 0.5824 45.143 -125.575 -71.4351 117.8469 45.1937 -125.5487 171.3825 0.6401 -71.2868 117.9708 -1.257 -179.7704 -178.2728 61.847 -58.661 -1.2395 -179.7833 -178.2895 61.8348 -58.6802 178.5479 -1.5356 -1.7168 178.1998 -0.2958 -179.9777 179.9702 0.2884 178.5565 -1.5273 -1.6939 178.2222 -0.2643 -179.9086 179.9874 0.3431 -169.2178 14.1127 0.7109 -175.9586 170.6636 -8.4542 -0.333 -179.4508 -169.2685 14.0481 0.6964 -175.987 170.6594 -8.4632 -0.3247 -179.4473 -0.4229 179.7802 176.3557 -3.4412 -162.4444 19.0888 20.95 -157.5168 -0.4119 179.7893 176.3657 -3.4332 -162.541 18.957 20.8453 -157.6567 -0.3469 179.7287 178.746 -1.1784 -0.3447 179.7357 178.7532 -1.1664 179.687 -0.2326 -0.5223 179.5581 179.6858 -0.2336 -0.5215 179.5591 -179.2927 0.6328 0.6218 -179.4527 -179.2986 0.6222 0.6156 -179.4636 -114.7373 124.5309 4.6091 64.9463 -55.7855 -175.7073 -114.1637 125.0971 5.1407 65.4827 -55.2565 -175.2129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 306 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 51 51 51 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= 26565 NPrTT= 136170 LenC2= 20197 LenP2D= 59423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 358 RedAO= T EigKep= 3.81D-04 NBF= 358 NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00026 0.00242 0.00518 0.00593 0.00869 0.01037 0.01162 0.01237 0.01408 0.01424 0.01480 0.01538 0.01539 0.01556 0.01654 0.01688 0.01701 0.01721 0.01740 0.01782 0.01792 0.01851 0.01874 0.01884 0.01893 0.01898 0.01935 0.01987 0.02028 0.02046 0.02068 0.03453 0.03683 0.03861 0.04330 0.05751 0.05984 0.06274 0.06735 0.07459 0.07681 0.08629 0.09885 0.10003 0.10029 0.10392 0.10511 0.15521 0.15816 0.15879 0.15943 0.15981 0.15993 0.16000 0.16000 0.16000 0.16002 0.16003 0.16004 0.16007 0.16014 0.16025 0.16051 0.16072 0.16098 0.16181 0.16340 0.16907 0.18253 0.18282 0.21116 0.22080 0.22315 0.22424 0.22660 0.23093 0.23434 0.23538 0.23885 0.24420 0.24501 0.24874 0.24947 0.25000 0.25018 0.25031 0.25059 0.25126 0.25261 0.25971 0.26669 0.26967 0.28184 0.29553 0.29671 0.32745 0.32851 0.32985 0.33101 0.33309 0.33334 0.33346 0.33397 0.33412 0.33435 0.33665 0.33795 0.33822 0.33909 0.34089 0.34201 0.34214 0.34262 0.34272 0.34340 0.34466 0.34755 0.35376 0.37640 0.38486 0.40050 0.40122 0.42007 0.42112 0.42211 0.42631 0.42992 0.43329 0.43843 0.43884 0.43904 0.43924 0.44210 0.44799 0.44822 0.45014 0.45076 0.45531 0.46329 0.47150 0.56312 0.57970 0.77477 0.78240 0.78832 0.83148 RFO step: Lambda=-1.63168651D-08. 1 2 0.00126342 0.00000053 0.00000039 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 3.09138 3.09143 3.64420 3.64446 2.63821 2.80234 2.63823 2.80231 2.36613 2.36608 2.38947 2.38948 2.68571 2.64744 1.93178 2.68572 2.64744 1.93177 2.67356 2.64582 2.67357 2.64581 2.67374 2.81792 2.67376 2.81785 2.66154 2.06858 2.66154 2.06859 2.67851 2.06977 2.67848 2.06978 2.68598 2.68600 2.06137 2.06137 2.88460 2.88460 2.08537 2.08588 2.08549 2.08535 2.08587 2.08551 2.07632 2.08445 2.08335 2.07632 2.08445 2.08335 2.06412 1.83332 1.85724 1.85709 1.83328 2.02867 2.00909 2.00906 2.24278 2.01337 2.02703 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0.00007 0.00015 -0.00012 -0.00003 -0.00004 0.00004 0.00010 0.00016 0.00003 0.00009 -0.00007 0.00002 0.00000 0.00009 -0.00001 0.00008 -0.00008 0.00001 0.00011 0.00006 0.00019 0.00014 -0.00001 0.00004 -0.00007 -0.00002 0.00046 0.00032 0.00052 0.00038 -0.00006 -0.00014 -0.00014 -0.00023 -0.00004 -0.00011 -0.00014 -0.00021 -0.00010 -0.00008 -0.00020 -0.00018 -0.00010 -0.00003 -0.00016 -0.00009 0.00014 0.00022 0.00012 0.00020 0.00013 0.00020 0.00006 0.00013 -0.00072 -0.00080 -0.00067 -0.00064 -0.00072 -0.00059 -0.00049 -0.00065 -0.00047 -0.00049 -0.00065 -0.00047 0.00000 -0.00001 0.00002 -0.00005 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00002 -0.00004 -0.00001 -0.00005 0.00002 0.00003 0.00004 -0.00002 -0.00003 -0.00002 0.00002 -0.00001 -0.00006 0.00006 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00005 0.00004 0.00001 0.00002 0.00003 -0.00005 0.00000 -0.00003 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00008 0.00004 -0.00002 0.00003 0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00012 -0.00010 -0.00017 -0.00015 -0.00016 -0.00014 -0.00020 -0.00017 -0.00019 -0.00016 -0.00017 -0.00015 -0.00005 0.00006 -0.00034 -0.00035 -0.00037 -0.00005 0.00008 -0.00035 -0.00036 -0.00037 -0.00022 -0.00032 -0.00017 -0.00027 0.00013 -0.00006 0.00008 -0.00011 -0.00010 -0.00020 -0.00006 -0.00016 0.00009 0.00003 0.00004 -0.00001 -0.00003 0.00002 -0.00005 0.00000 0.00003 0.00003 0.00005 0.00005 -0.00004 0.00009 -0.00006 0.00006 0.00004 0.00001 0.00008 0.00005 0.00002 0.00000 -0.00002 -0.00004 0.00016 0.00026 0.00020 0.00031 0.00001 -0.00003 -0.00011 -0.00015 0.00019 0.00032 0.00032 0.00045 -0.00002 -0.00003 -0.00002 -0.00004 -0.00004 -0.00004 0.00000 -0.00001 -0.00009 0.00001 -0.00007 0.00002 -0.00006 0.00003 -0.00002 0.00007 0.00010 0.00011 -0.00001 0.00001 0.00008 0.00008 -0.00002 -0.00002 0.00112 0.00113 0.00116 0.00131 0.00132 0.00135 -0.00027 -0.00019 -0.00021 -0.00021 -0.00014 -0.00016 -0.00001 -0.00003 0.00001 -0.00009 -0.00003 0.00000 -0.00002 0.00002 -0.00004 -0.00001 0.00002 0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00003 0.00007 -0.00001 -0.00015 -0.00003 -0.00001 -0.00003 -0.00002 0.00005 0.00001 -0.00003 0.00002 -0.00008 0.00008 -0.00001 -0.00012 0.00011 0.00000 0.00000 0.00004 -0.00005 0.00000 0.00004 -0.00005 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00003 -0.00003 0.00000 -0.00004 0.00007 -0.00003 0.00000 0.00004 -0.00004 0.00008 -0.00006 -0.00002 0.00005 0.00005 -0.00008 0.00006 -0.00005 -0.00003 0.00005 0.00005 -0.00008 0.00000 0.00003 -0.00004 0.00003 -0.00002 0.00000 -0.00001 0.00002 -0.00005 0.00004 -0.00002 0.00001 -0.00050 -0.00041 -0.00059 -0.00049 -0.00054 -0.00045 -0.00057 -0.00048 -0.00051 -0.00042 -0.00052 -0.00042 0.00000 0.00005 -0.00101 -0.00106 -0.00106 0.00001 0.00001 -0.00098 -0.00103 -0.00103 -0.00073 -0.00085 -0.00066 -0.00078 0.00016 -0.00012 0.00008 -0.00019 -0.00041 -0.00058 -0.00034 -0.00051 0.00004 -0.00001 -0.00003 -0.00008 0.00012 0.00024 0.00003 0.00015 -0.00009 0.00000 0.00001 0.00009 0.00006 0.00025 -0.00003 0.00016 -0.00003 0.00003 0.00008 0.00014 0.00001 0.00008 -0.00010 -0.00003 0.00027 0.00032 0.00039 0.00044 -0.00001 0.00001 -0.00019 -0.00017 0.00065 0.00064 0.00084 0.00084 -0.00008 -0.00018 -0.00017 -0.00027 -0.00008 -0.00015 -0.00014 -0.00021 -0.00019 -0.00008 -0.00027 -0.00015 -0.00016 0.00000 -0.00018 -0.00002 0.00023 0.00033 0.00011 0.00021 0.00021 0.00028 0.00004 0.00011 0.00040 0.00033 0.00049 0.00067 0.00060 0.00076 -0.00076 -0.00084 -0.00068 -0.00071 -0.00078 -0.00063 3.09137 3.09140 3.64421 3.64438 2.63819 2.80234 2.63821 2.80233 2.36609 2.36607 2.38949 2.38950 2.68571 2.64741 1.93178 2.68573 2.64741 1.93178 2.67357 2.64582 2.67357 2.64581 2.67373 2.81792 2.67375 2.81790 2.66155 2.06857 2.66154 2.06858 2.67850 2.06978 2.67849 2.06978 2.68597 2.68599 2.06137 2.06136 2.88460 2.88458 2.08534 2.08590 2.08551 2.08533 2.08589 2.08552 2.07632 2.08444 2.08336 2.07632 2.08445 2.08335 2.06416 1.83332 1.85727 1.85716 1.83328 2.02852 2.00906 2.00904 2.24275 2.01335 2.02707 2.24275 2.01335 2.02707 2.16942 1.97367 2.12845 2.16958 1.97353 2.12844 2.05240 2.13886 2.09050 2.05240 2.13882 2.09054 2.09740 2.06850 2.11719 2.09740 2.06850 2.11719 2.11752 2.05582 2.10984 2.11752 2.05581 2.10985 2.04386 2.15065 2.08868 2.04386 2.15066 2.08867 2.08184 2.11391 2.08744 2.08185 2.11388 2.08746 2.14395 1.95334 2.18559 2.14390 1.95337 2.18562 2.15501 2.12815 2.00003 2.15503 2.12807 2.00008 1.90067 1.99297 1.89958 1.89921 1.86953 1.89804 1.90064 1.99303 1.89955 1.89924 1.86953 1.89801 1.82868 1.92511 1.91877 1.94321 1.94077 1.90636 1.82869 1.92510 1.91880 1.94317 1.94079 1.90636 2.99301 0.01259 0.79073 -2.18969 -1.24301 2.05975 0.79127 -2.18924 2.99358 0.01307 -1.24261 2.06007 -0.02146 -3.13774 -3.13353 1.05664 -1.04665 -0.02139 -3.13775 -3.13270 1.05752 -1.04578 3.11809 -0.02452 -0.02912 3.11146 -0.00840 3.13247 3.13885 -0.00347 3.11834 -0.02426 -0.02874 3.11185 -0.00842 3.13248 3.13869 -0.00360 -2.95422 0.24504 0.01250 -3.07143 2.97885 -0.14777 -0.00586 -3.13248 -2.95441 0.24474 0.01239 -3.07164 2.97896 -0.14770 -0.00585 -3.13252 -0.00751 3.13774 3.07808 -0.05986 -2.83863 0.32901 0.36185 -2.75370 -0.00738 3.13780 3.07831 -0.05969 -2.83933 0.32822 0.36103 -2.75460 -0.00600 3.13653 3.12019 -0.02046 -0.00593 3.13662 3.12031 -0.02033 3.13670 -0.00392 -0.00866 3.13391 3.13665 -0.00397 -0.00864 3.13392 -3.12980 0.01086 0.01075 -3.13177 -3.12986 0.01079 0.01070 -3.13183 -1.00789 -3.13438 1.02463 2.13441 0.00792 -2.11625 -1.00774 -3.13428 1.02476 2.13453 0.00800 -2.11615 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.005166 0.001263 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.394206e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 4 4 5 5 6 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 26 27 28 28 28 29 29 29 30 30 30 31 31 31 2 3 12 13 24 30 25 31 24 25 26 27 20 26 38 21 27 39 14 16 15 17 18 24 19 25 22 32 23 33 20 34 21 35 22 23 36 37 28 29 40 41 42 43 44 45 46 47 48 49 50 51 1.6359 1.6359 1.9284 1.9286 1.3961 1.4829 1.3961 1.4829 1.2521 1.2521 1.2645 1.2645 1.4212 1.401 1.0223 1.4212 1.401 1.0222 1.4148 1.4001 1.4148 1.4001 1.4149 1.4912 1.4149 1.4911 1.4084 1.0946 1.4084 1.0947 1.4174 1.0953 1.4174 1.0953 1.4214 1.4214 1.0908 1.0908 1.5265 1.5265 1.1035 1.1038 1.1036 1.1035 1.1038 1.1036 1.0987 1.103 1.1025 1.0987 1.103 1.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 2 2 2 3 3 12 24 25 20 20 26 21 21 27 1 1 14 1 1 15 12 12 18 13 13 19 12 12 22 13 13 23 14 14 20 15 15 21 10 10 18 11 11 19 16 16 20 17 17 21 4 4 6 5 5 7 8 8 10 9 9 11 26 26 26 40 40 41 27 27 27 43 43 44 4 4 4 46 46 47 5 5 5 49 49 50 1 1 1 1 1 1 4 5 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 3 12 13 12 13 13 30 31 26 38 38 27 39 39 14 16 16 15 17 17 18 24 24 19 25 25 22 32 32 23 33 33 20 34 34 21 35 35 18 22 22 19 23 23 20 36 36 21 37 37 6 14 14 7 15 15 10 28 28 11 29 29 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 118.2651 105.0415 106.412 106.4037 105.0395 116.2343 115.1125 115.1105 128.5017 115.3576 116.14 128.4997 115.3582 116.1414 124.303 113.0785 121.9518 124.3148 113.0683 121.951 117.5934 122.545 119.7799 117.5938 122.5429 119.7821 120.1714 118.5156 121.3074 120.1717 118.5149 121.3078 121.3251 117.7895 120.8851 121.3252 117.7885 120.886 117.1044 123.2237 119.6718 117.1057 123.2228 119.6716 119.2813 121.1172 119.6015 119.2816 121.1159 119.6025 122.8411 111.9176 125.2239 122.8345 111.9213 125.2268 123.475 121.93 114.595 123.4743 121.9273 114.5983 108.8958 114.1925 108.8392 108.8143 107.1133 108.7542 108.8951 114.1949 108.8383 108.8154 107.1132 108.7522 104.7759 110.2991 109.9399 111.3362 111.1995 109.2259 104.7766 110.299 109.942 111.3328 111.2005 109.2258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 13 13 2 2 3 3 12 12 30 30 24 24 24 31 31 25 25 25 26 26 38 38 20 20 38 38 27 27 39 39 21 21 39 39 1 1 16 16 1 1 14 14 1 1 17 17 1 1 15 15 12 12 24 24 12 12 18 18 13 13 25 25 13 13 19 19 12 12 32 32 13 13 33 33 14 14 34 34 15 15 35 35 10 10 18 18 11 11 19 19 8 8 8 10 10 10 9 9 9 11 11 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 26 26 27 27 27 27 27 12 12 12 12 12 12 13 13 13 13 13 13 24 24 30 30 30 25 25 31 31 31 20 20 20 20 26 26 26 26 21 21 21 21 27 27 27 27 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 24 24 24 24 19 19 19 19 25 25 25 25 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 28 28 28 28 28 28 29 29 29 29 29 14 16 14 16 14 16 15 17 15 17 15 17 6 14 46 47 48 7 15 49 50 51 18 22 18 22 8 28 8 28 19 23 19 23 9 29 9 29 18 24 18 24 22 32 22 32 19 25 19 25 23 33 23 33 20 34 20 34 4 6 4 6 21 35 21 35 5 7 5 7 20 36 20 36 21 37 21 37 10 22 10 22 11 23 11 23 16 36 16 36 17 37 17 37 40 41 42 40 41 42 43 44 45 43 44 171.5155 0.7445 45.3395 -125.4315 -71.1883 118.0407 45.3693 -125.4067 171.5487 0.7727 -71.1668 118.0572 -1.2296 -179.7821 -179.4802 60.6015 -59.9079 -1.2262 -179.7802 -179.4345 60.6509 -59.8596 178.6953 -1.356 -1.6307 178.318 -0.4902 179.4842 179.8379 -0.1878 178.6912 -1.3569 -1.6268 178.325 -0.4848 179.4786 179.8353 -0.2012 -169.2713 14.0261 0.7145 -175.9881 170.6809 -8.4661 -0.3361 -179.4831 -169.2788 14.0083 0.7118 -176.0011 170.6836 -8.4646 -0.3396 -179.4877 -0.4309 179.7743 176.3666 -3.4282 -162.6568 18.832 20.7103 -157.8009 -0.4227 179.7821 176.3848 -3.4104 -162.719 18.7684 20.6375 -157.875 -0.3396 179.7203 178.7832 -1.1569 -0.3354 179.7236 178.7886 -1.1525 179.7305 -0.2201 -0.481 179.5684 179.726 -0.2276 -0.4851 179.5612 -179.3378 0.6032 0.6096 -179.4493 -179.3399 0.6021 0.6108 -179.4472 -57.7708 -179.6055 58.6791 122.2544 0.4197 -121.2957 -57.6958 -179.533 58.7533 122.3402 0.503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 428.2875999999997 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5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -0.0884 -0.0243 9.8546 9.8550 -148.8366 -159.8362 -198.5936 44.2701 -0.1829 -0.1873 20.2522 9.2526 -29.5048 44.2701 -0.1829 -0.1873 0.1653 -0.3013 141.8624 -0.4185 -0.2936 204.6227 -0.3342 -0.2663 82.3552 43.7785 -15209.3112 -3444.6120 -1696.7394 1361.7822 -12.0372 -422.6542 1.3810 -1.8560 4.6348 -3756.5736 -2945.9488 -985.6106 0.9590 -0.8020 -166.5727 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 428.2875999999997 AuxInfo=1/0/N:28,29,30,31,22,23,16,17,18,19,26,27,20,21,14,15,12,13,24,25,10,11,8,9,6,7,2,3,4,5,1/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1,27.1,28.1/rA:51SO1O1OOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;;;s1;s1;s12;s13;s12;s13;s14;s15;s10s18;s11s19;s16s20;s17s21;s4s6s14;s5s7s15;s8s10;s9s11;s26;s27;s4;s5;s16;s17;s18;s19;s22;s23;s10;s11;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2262645 0.0684757 0.0591722 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= 320 321 321 321 321 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 26565 NPrTT= 136170 LenC2= 20202 LenP2D= 59423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 358 RedAO= T EigKep= 3.80D-04 NBF= 358 NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358 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= 317 318 319 319 320 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1880.48260620236 -1879.07469815571 1.407908046645 -1880.50372277635 -1.429024620636 -1881.12403927951 -0.620316503155 -1881.34677317050 -0.222733890992 -1881.44797406221 -0.101200891708 -1881.46062678401 -0.012652721804 -1881.46433904715 -0.003712263144 -1881.46569165106 -0.001352603911 -1881.46588556992 -0.000193918856 -1881.46590392675 -0.000018356835 -1881.46590647234 -0.000002545588 -1881.46613726990 -0.000230797554 -1881.46614496863 -0.000007698731 -1881.46613863842 0.000006330207 -1881.46614569149 -0.000007053070 -1881.46614598095 -0.000000289458 -1881.46614599451 -0.000000013559 -1881.46614599556 -0.000000001057 -1881.46614599573 -0.000000000162 -1881.46614599580 -0.000000000076 -1881.46614599578 0.000000000020 -1881.46614600 22 1.873706066423e+03 -1.088511661985e+04 3.894886639914e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 407440 IEndB= 407440 NGot= 939524096 MDV= 939261819 LenX= 939261819 LenY= 939133214 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. -3.47746246e-02 -9.55376922e-03 3.87710184e+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 47 48 49 50 51 16 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000276908 0.000249464 0.000030931 -0.000178232 0.000005523 -0.000087489 -0.000155437 0.000146399 0.000191614 0.003210944 0.003623789 0.001001416 0.000267367 0.000399052 -0.000174781 -0.027093596 -0.004611122 -0.001209952 -0.002568012 -0.000444553 0.000165467 0.000052000 -0.000300196 -0.000087840 0.000090503 -0.000298840 0.000164377 0.000163039 0.000000586 0.000038112 0.000135350 0.000048035 -0.000100080 0.000470041 0.001187563 0.000785409 0.000217735 0.000361345 -0.000102067 0.002323115 -0.001575995 -0.000680669 0.000053579 -0.000309378 0.000252247 0.000216517 -0.000018114 0.000065876 0.000299068 0.000098054 0.000160733 -0.000486778 -0.000241569 -0.000288072 0.000135883 -0.000103025 -0.000007664 0.000164784 -0.000298318 -0.000074275 -0.000138968 0.000075800 -0.000007582 0.000014416 0.000000530 0.000002101 -0.000112299 -0.000030386 0.000089456 0.020590411 0.001490813 -0.000086390 0.001911201 -0.000017095 0.000115515 -0.000040624 0.000275863 0.000095422 -0.000065766 0.000269472 -0.000138851 0.000020197 0.000011088 0.000014828 0.000017960 0.000019277 -0.000014650 0.000437811 -0.000245763 -0.000060024 0.000052778 -0.000034950 0.000028150 0.000040851 -0.000000339 0.000008452 0.000050456 0.000086423 -0.000075212 -0.000076851 0.000022344 -0.000050858 0.000002564 -0.000006075 0.000003567 -0.000032473 0.000005136 -0.000019554 -0.000042737 0.000019746 0.000006505 -0.000004863 -0.000005755 -0.000002081 0.000000832 -0.000009359 0.000009646 0.000010003 -0.000019484 0.000003532 -0.000012952 0.000009330 0.000017415 0.000012147 0.000006131 -0.000016071 -0.000007880 0.000027555 0.000004590 0.000015022 -0.000007716 0.000016133 -0.000001100 -0.000013128 -0.000018632 -0.000069848 -0.000037403 0.000006702 -0.000077741 0.000061448 0.000063647 -0.000061444 0.000108361 -0.000031704 -0.000007300 0.000003905 0.000013388 0.000001895 0.000013779 -0.000019666 -0.000020476 0.000001751 -0.000001065 0.027093596 0.002836427 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1881.46729654457 -1881.46732194165 -0.000025397085 -1881.46732179869 0.000000142960 -1881.46732198467 -0.000000185981 -1881.46732200599 -0.000000021324 -1881.46732201845 -0.000000012455 -1881.46732201901 -0.000000000560 -1881.46732201909 -0.000000000082 -1881.46732201908 0.000000000009 -1881.46732202 9 1.873637087019e+03 -1.088599879290e+04 3.895357103825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 407440 IEndB= 407440 NGot= 939524096 MDV= 939261819 LenX= 939261819 LenY= 939133214 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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51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74103 1.22738 0.97797 1.00493 1.12574 0.66037 1.79709 1.79655 1.79711 0.20989 0.20803 0.20943 0.69239 0.70535 0.69699 0.57436 0.28004 0.47859 1.13285 0.85891 0.97764 1.01407 1.23568 0.91511 1.11496 0.49827 0.34134 0.44718 1.13285 0.85891 0.97763 1.01411 1.23611 0.91814 1.11140 0.49861 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 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333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74103 1.22738 0.97798 1.00492 1.12580 0.66031 1.79709 1.79655 1.79711 0.20989 0.20803 0.20943 0.69229 0.70534 0.69694 0.57468 0.27993 0.47835 1.13285 0.85891 0.97769 1.01411 1.23576 0.91567 1.11417 0.49839 0.34166 0.44659 1.13285 0.85891 0.97768 1.01410 1.23576 0.91743 1.11241 0.49840 0.34258 0.44570 1.13239 0.85929 0.95031 0.89605 1.18055 0.99993 1.23573 0.39455 0.19043 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0.18046 0.20561 0.22045 1.17437 0.81432 0.75234 0.67337 0.86847 0.79446 0.96508 0.13690 0.12222 0.19736 1.17437 0.81432 0.75234 0.67336 0.86845 0.79510 0.96446 0.13689 0.12249 0.19711 0.50133 0.18851 0.50133 0.18850 0.51016 0.22194 0.51015 0.22192 0.50285 0.17743 0.50285 0.17742 0.49620 0.19447 0.49620 0.19447 0.50306 0.23564 0.51101 0.27441 0.50288 0.23420 0.50306 0.23562 0.51101 0.27440 0.50288 0.23421 0.51304 0.25411 0.50960 0.24774 0.50877 0.23738 0.51304 0.25412 0.50960 0.24774 0.50877 0.23738 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 48 49 50 51 S O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.816967 -0.535791 -0.535825 -0.286923 -0.286976 -0.223757 -0.223740 -0.246162 -0.246170 -0.461641 -0.461640 -0.198955 -0.198776 0.367621 0.367424 -0.200336 -0.200373 -0.575614 -0.575600 0.538718 0.538721 -0.374658 -0.374613 0.164439 0.164480 0.229047 0.229049 -0.780851 -0.780854 -0.498891 -0.498898 0.310166 0.310175 0.267901 0.267932 0.319722 0.319731 0.309328 0.309329 0.261297 0.214580 0.262923 0.261313 0.214584 0.262909 0.232843 0.242661 0.253848 0.232841 0.242652 0.253845 0.00000 2.45556725e-05 1.03034178e-02 3.84512292e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 0.0262 9.7733 9.7734 -147.9978 -160.0168 -198.7105 43.1722 -0.1106 -0.1063 20.9106 8.8916 -29.8022 43.1722 -0.1106 -0.1063 -0.1404 0.6652 138.4877 0.1803 0.5553 201.1860 -0.2772 -0.1190 84.9758 40.7136 -15018.0082 -3427.8185 -1709.4448 1339.9737 -3.2123 -410.1783 1.5037 1.7333 3.4144 -3794.0847 -2929.8735 -974.2853 2.4108 0.3280 -172.6384 0 -1881.467322 5.341E-9 7.592E-6 15.5465177,6.6106624,-22.1571801,32.0974897,-0.0822443,-0.0790223 C01 [X(C20H20N2O8S1)] 0.0000246 0.0103034 3.8451229 @ -0.000006349 -0.000002155 -0.000007558 -0.000001828 0.000001069 0.000000640 -0.000003867 -0.000005222 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AuxInfo=1/0/N:28,29,30,31,22,23,16,17,18,19,26,27,20,21,14,15,12,13,24,25,10,11,8,9,6,7,2,3,4,5,1/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1,27.1,28.1/rA:51SO1O1OOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;;;s1;s1;s12;s13;s12;s13;s14;s15;s10s18;s11s19;s16s20;s17s21;s4s6s14;s5s7s15;s8s10;s9s11;s26;s27;s4;s5;s16;s17;s18;s19;s22;s23;s10;s11;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000284815 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H20N2O8S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 428.2875999999997 0 1 AuxInfo=1/0/N:28,29,30,31,22,23,16,17,18,19,26,27,20,21,14,15,12,13,24,25,10,11,8,9,6,7,2,3,4,5,1/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1,27.1,28.1/rA:51SO1O1OOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;;;s1;s1;s12;s13;s12;s13;s14;s15;s10s18;s11s19;s16s20;s17s21;s4s6s14;s5s7s15;s8s10;s9s11;s26;s27;s4;s5;s16;s17;s18;s19;s22;s23;s10;s11;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30158.inp" -scrdir="/scratch/" chk=000284815-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000284815 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 32 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000107 0.000032 0.065797 0.024254 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.183502e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3235.5372607500 358 836 358 117 117 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 51 51 51 1.00e+00 60 F C20H20N2O8S 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 0 0 0 0 428.2875999999997 AuxInfo=1/0/N:28,29,30,31,22,23,16,17,18,19,26,27,20,21,14,15,12,13,24,25,10,11,8,9,6,7,2,3,4,5,1/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1,27.1,28.1/rA:51SO1O1OOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;;;s1;s1;s12;s13;s12;s13;s14;s15;s10s18;s11s19;s16s20;s17s21;s4s6s14;s5s7s15;s8s10;s9s11;s26;s27;s4;s5;s16;s17;s18;s19;s22;s23;s10;s11;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2262645 0.0684757 0.0591722 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= 26565 NPrTT= 136170 LenC2= 20202 LenP2D= 59423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 358 RedAO= T EigKep= 3.80D-04 NBF= 358 NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358 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= 318 318 318 319 320 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1880.47973574575 -1879.02388663714 1.455849108605 -1880.48964673853 -1.465760101383 -1881.14512435458 -0.655477616050 -1881.34339156083 -0.198267206257 -1881.44979999836 -0.106408437523 -1881.46361444184 -0.013814443480 -1881.46669693153 -0.003082489697 -1881.46699730949 -0.000300377958 -1881.46708189970 -0.000084590211 -1881.46708403073 -0.000002131032 -1881.46728205556 -0.000198024829 -1881.46728244315 -0.000000387586 -1881.46726821509 0.000014228060 -1881.46729058585 -0.000022370759 -1881.46729133880 -0.000000752947 -1881.46729136347 -0.000000024671 -1881.46729136550 -0.000000002032 -1881.46729136563 -0.000000000131 -1881.46729136564 -0.000000000009 -1881.46729136564 0.000000000004 -1881.46729137 21 1.873637355388e+03 -1.088599857077e+04 3.895356663271e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 408028 IEndB= 408028 NGot= 939524096 MDV= 939261231 LenX= 939261231 LenY= 939132626 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523224 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= 620000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.82D-14 1.00D-09 XBig12= 9.27D+02 9.90D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.82D-14 1.00D-09 XBig12= 4.23D+02 4.59D+00. 153 vectors produced by pass 2 Test12= 2.82D-14 1.00D-09 XBig12= 1.28D+00 1.11D-01. 153 vectors produced by pass 3 Test12= 2.82D-14 1.00D-09 XBig12= 1.01D-03 2.10D-03. 126 vectors produced by pass 4 Test12= 2.82D-14 1.00D-09 XBig12= 1.69D-07 2.54D-05. 26 vectors produced by pass 5 Test12= 2.82D-14 1.00D-09 XBig12= 2.16D-11 2.58D-07. 3 vectors produced by pass 6 Test12= 2.82D-14 1.00D-09 XBig12= 4.00D-15 7.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 767 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 319.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 476.112 34.424 295.199 0.009 -0.003 188.573 756.752 89.316 647.401 0.059 0.010 361.304 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10341.200S 2018-04-27T19:09:59.000+02:00 -88.27846 -18.81919 -18.81918 -18.77079 -18.77078 -18.75195 -18.75195 -18.74041 -18.74040 -14.06182 -14.06181 -10.04207 -10.04206 -10.02449 -10.02449 -9.97747 -9.97747 -9.95857 -9.95857 -9.95577 -9.95577 -9.95342 -9.95341 -9.93435 -9.93435 -9.92335 -9.92335 -9.92107 -9.92106 -9.91832 -9.91832 -7.86936 -5.88898 -5.88720 -5.88708 -1.02057 -1.02046 -0.96724 -0.96724 -0.94941 -0.94253 -0.94095 -0.88207 -0.88204 -0.85322 -0.80506 -0.80439 -0.72679 -0.72489 -0.71871 -0.71575 -0.68377 -0.67700 -0.66785 -0.66664 -0.63376 -0.60700 -0.59844 -0.58390 -0.56778 -0.55921 -0.55493 -0.52695 -0.51862 -0.49819 -0.49704 -0.48091 -0.46504 -0.46313 -0.43848 -0.43816 -0.43408 -0.43344 -0.43139 -0.42943 -0.42828 -0.42002 -0.41993 -0.41601 -0.40822 -0.40646 -0.40401 -0.38706 -0.38656 -0.38257 -0.38152 -0.37902 -0.37639 -0.37229 -0.36585 -0.36375 -0.36224 -0.36200 -0.35811 -0.35509 -0.33336 -0.33319 -0.32853 -0.32650 -0.31738 -0.31728 -0.29002 -0.28570 -0.26940 -0.26889 -0.25387 -0.24836 -0.24431 -0.24147 -0.23032 -0.22593 -0.22267 -0.21857 -0.21712 -0.21469 -0.21400 -0.20843 -0.10024 -0.09803 -0.07116 -0.06888 -0.06614 -0.03377 -0.03031 -0.01156 -0.00513 0.01065 0.01355 0.02693 0.03234 0.03362 0.03387 0.03878 0.08272 0.08400 0.08951 0.09042 0.09691 0.10504 0.11247 0.11316 0.11841 0.12096 0.13681 0.13734 0.14887 0.15020 0.15409 0.15521 0.15529 0.15653 0.16379 0.16507 0.16897 0.17223 0.17264 0.18158 0.18717 0.18756 0.19141 0.19480 0.20457 0.21338 0.21567 0.21970 0.22791 0.23494 0.23509 0.23556 0.23846 0.24148 0.25314 0.25408 0.25525 0.25588 0.25882 0.26000 0.26729 0.26936 0.27872 0.28790 0.28991 0.29023 0.29325 0.30014 0.30790 0.30884 0.31395 0.31429 0.31561 0.32290 0.33023 0.33226 0.33803 0.34376 0.34487 0.34558 0.35091 0.36617 0.37030 0.37831 0.37921 0.38515 0.38964 0.39387 0.39978 0.40268 0.40869 0.40993 0.41243 0.42823 0.42887 0.43214 0.43753 0.44067 0.44925 0.45462 0.46716 0.47238 0.48661 0.48881 0.49550 0.50002 0.50282 0.50892 0.51891 0.53533 0.55158 0.55469 0.56843 0.58326 0.58672 0.59092 0.60044 0.60560 0.60923 0.61138 0.62197 0.63187 0.63517 0.65259 0.66092 0.67234 0.67234 0.68735 0.69064 0.69724 0.71419 0.71796 0.73621 0.74587 0.75996 0.76089 0.76950 0.78400 0.78903 0.79213 0.80545 0.80587 0.80854 0.81146 0.81526 0.82361 0.83218 0.85485 0.85666 0.86644 0.87577 0.88227 0.89990 0.91093 0.92348 0.92423 0.93546 0.93711 0.94623 0.95461 0.95560 0.96371 0.98475 0.99362 0.99754 1.01493 1.02197 1.03724 1.04269 1.04269 1.04751 1.05357 1.06256 1.06891 1.07176 1.07568 1.09608 1.10215 1.11952 1.12715 1.14110 1.15889 1.15987 1.16844 1.19050 1.20399 1.20473 1.22424 1.22933 1.24500 1.30763 1.31019 1.33705 1.35931 1.38800 1.39331 1.45163 1.46006 1.51521 1.59449 1.67145 1.67768 1.69060 1.69628 1.75335 1.75516 5.12146 5.16736 5.24578 7.46925 22.26862 22.27401 22.39457 22.39618 22.49599 22.49740 22.50050 22.50182 22.56708 22.57186 22.59193 22.59301 22.59942 22.59984 22.67702 22.67922 22.70648 22.72109 22.78053 22.78207 31.47483 31.47556 41.46131 41.48449 41.49596 41.49919 41.52965 41.52986 41.56094 41.56250 191.72447 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 48 49 50 51 S O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.816356 -0.535820 -0.535853 -0.286919 -0.286973 -0.223804 -0.223788 -0.246144 -0.246156 -0.461619 -0.461617 -0.198555 -0.198348 0.367487 0.367278 -0.200405 -0.200445 -0.575473 -0.575462 0.538572 0.538574 -0.374606 -0.374560 0.164488 0.164533 0.229004 0.229008 -0.780849 -0.780852 -0.498883 -0.498891 0.310224 0.310229 0.267863 0.267893 0.319743 0.319749 0.309346 0.309347 0.261303 0.214585 0.262929 0.261320 0.214589 0.262916 0.232852 0.242659 0.253839 0.232850 0.242650 0.253836 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 26 27 28 29 30 31 S O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C 0.816356 -0.535820 -0.535853 -0.286919 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1631 20.2248 26.4130 35.9959 50.1420 50.2491 53.8235 54.3799 63.8210 72.5924 82.1509 87.4123 88.1165 94.3464 94.9080 114.0610 114.8180 114.8565 131.8075 144.5347 148.1016 176.7655 184.0438 208.3877 215.2445 222.1114 231.0064 238.2745 254.5662 273.7340 274.7230 321.3291 325.0414 336.4487 337.8456 358.2452 359.6089 403.5223 405.2174 410.8106 435.1484 448.6227 488.6506 490.5202 494.6457 539.8782 556.8853 570.5982 574.7949 599.6835 601.1923 641.7123 643.4202 651.5195 651.7302 691.1100 694.3293 706.0739 707.3649 754.3798 755.6493 769.3146 770.9277 786.0207 855.0536 857.5680 882.5335 884.8216 911.8232 912.6686 914.6570 924.0085 925.2073 967.4935 967.5281 987.6761 991.2776 1000.2926 1000.4932 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