Gaussian 09 GINC-KIMIK2071 CBGUSER 000282547 EM64L-G09RevD.01 30-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 370.3192999999997 0 1 AuxInfo=1/0/N:23,21,22,17,16,18,19,14,12,25,26,27,28,15,9,11,13,10,20,24,8,7,6,5,4,2,3,1/E:(2,3)(6,7)(10,11)(12,13)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,26.1,27.1/rA:47SO1O1NN2NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4;s7;s4;s8;s4s10;s7;s9;s8;s5s10;s12;s14s16;s13;s13;s5;s18;s19;s21s22;s1;s20;s20;s24s25;s24s26;s9;s9;s11;s12;s14;s15;s16;s17;s18;s19;s21;s22;s23;s25;s26;s27;s28;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14117.inp" -scrdir="/scratch/" chk=000282547.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 000282547 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 16 16 14 14 14 12 12 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 28 2 3 6 24 7 9 11 15 20 46 47 8 12 10 14 13 29 30 11 15 31 16 32 18 19 17 33 34 17 35 36 21 37 22 38 25 26 23 39 23 40 41 27 28 27 42 28 43 44 45 1.4508 1.4508 1.7246 1.7151 1.4155 1.4742 1.3969 1.2979 1.4168 1.0172 1.0172 1.4361 1.4072 1.446 1.4065 1.5123 1.1177 1.117 1.3976 1.4497 1.0814 1.3851 1.0853 1.4015 1.4022 1.3855 1.0872 1.1051 1.4179 1.0895 1.089 1.3982 1.0885 1.3971 1.0903 1.4119 1.4119 1.3982 1.0893 1.399 1.0894 1.0889 1.4013 1.4014 1.3916 1.0883 1.3915 1.0884 1.0966 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 7 7 9 15 1 1 46 4 4 8 7 7 10 4 4 4 13 13 29 8 8 11 4 4 10 7 7 16 9 9 18 8 8 17 5 5 10 12 12 17 14 14 16 13 13 21 13 13 22 5 5 25 18 18 23 19 19 23 21 21 22 1 1 27 20 20 27 20 20 28 24 24 25 24 24 26 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 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 3 6 24 6 24 24 9 11 11 20 46 47 47 8 12 12 10 14 14 13 29 30 29 30 30 11 15 15 10 31 31 16 32 32 18 19 19 17 33 33 10 34 34 17 35 35 16 36 36 21 37 37 22 38 38 25 26 26 23 39 39 23 40 40 22 41 41 27 28 28 27 42 42 28 43 43 25 44 44 26 45 45 120.8513 105.2112 109.8817 105.2153 109.8855 104.3214 125.8584 108.8139 125.0665 124.6867 117.8562 117.8575 108.9079 107.3004 130.7889 121.9028 106.9818 119.0943 133.9238 111.9886 109.2516 108.7204 109.709 111.1198 105.8508 107.5388 125.7003 126.7608 109.3332 122.846 127.8188 117.3198 121.134 121.5461 119.7758 120.2597 119.9589 118.759 120.104 121.1371 119.8595 125.1481 114.9924 121.4832 119.8627 118.6541 121.4407 119.9801 118.5792 119.8765 120.5031 119.6203 119.9033 120.1343 119.9583 119.7284 119.682 120.2591 120.186 119.8124 120.0013 120.1741 119.837 119.9888 119.9004 120.0605 120.0389 120.0409 120.0414 119.9163 119.4072 119.9603 120.6203 119.409 119.947 120.6316 120.5012 119.8955 119.6021 120.5001 119.8944 119.6042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2 2 3 3 24 24 2 2 3 3 6 6 9 9 11 11 7 7 7 11 11 11 7 7 9 9 20 20 15 15 4 4 12 12 4 4 8 8 7 7 14 14 7 7 10 10 4 4 29 29 30 30 8 8 15 15 8 8 11 11 7 7 32 32 9 9 19 19 9 9 18 18 8 8 33 33 12 12 35 35 13 13 37 37 13 13 38 38 5 5 26 26 5 5 25 25 18 18 39 39 19 19 40 40 1 1 28 28 1 1 27 27 20 20 42 42 20 20 43 43 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 6 6 6 6 6 6 24 24 24 24 24 24 7 7 7 7 9 9 9 9 9 9 11 11 11 11 15 15 20 20 8 8 8 8 12 12 12 12 10 10 10 10 14 14 14 14 13 13 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 23 23 23 23 23 23 23 23 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 46 47 46 47 46 47 27 28 27 28 27 28 8 12 8 12 13 29 30 13 29 30 10 31 10 31 10 34 25 26 10 14 10 14 16 32 16 32 11 15 11 15 17 33 17 33 18 19 18 19 18 19 4 31 4 31 5 34 5 34 17 35 17 35 21 37 21 37 22 38 22 38 16 36 16 36 14 36 14 36 23 39 23 39 23 40 23 40 27 42 27 42 28 43 28 43 22 41 22 41 21 41 21 41 25 44 25 44 26 45 26 45 24 44 24 44 24 45 24 45 -2.6106 131.3277 -131.2699 2.6684 113.0568 -113.0049 22.1634 -157.3996 157.4551 -22.108 -90.1876 90.2493 -176.0672 4.9636 -1.7156 179.3151 96.3886 -25.3649 -140.4411 -77.0754 161.1711 46.0949 1.8292 -178.6459 176.2362 -4.2389 179.9016 -0.0846 92.982 -93.601 0.9675 -178.9506 -179.9517 0.1302 178.8304 -1.0899 -0.0104 -179.9307 0.1232 -179.7947 -179.9762 0.106 -0.1731 179.8246 179.9356 -0.0666 122.4617 -58.4063 -116.0475 63.0845 0.6571 179.7891 -1.1948 179.3105 178.7219 -0.7728 178.4088 -1.6037 -1.4933 178.4942 -0.0636 179.9429 179.8563 -0.1372 178.8209 -1.2911 -0.3137 179.5743 -178.9953 1.7394 0.1351 -179.1301 0.1039 -179.9285 -179.8938 0.0737 0.0177 -179.9502 -179.9887 0.0433 0.2309 -179.977 -179.6581 0.134 0.1273 -179.7491 179.3939 -0.4826 173.1115 -5.6261 -0.267 -179.0046 -173.1167 5.6107 0.2649 178.9923 0.031 179.8524 -179.7608 0.0607 -0.2106 179.9679 179.6656 -0.1559 179.5031 -0.903 -0.9332 178.6606 -179.5053 0.9062 0.9311 -178.6574 0.6012 -178.9938 179.3303 -0.2648 -0.597 178.9927 -179.3155 0.2742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 282 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= 22155 NPrTT= 113219 LenC2= 16352 LenP2D= 49794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.64D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00066 0.00291 0.00987 0.01181 0.01334 0.01372 0.01591 0.01684 0.01706 0.01767 0.01851 0.01920 0.01953 0.01972 0.01985 0.02007 0.02044 0.02058 0.02077 0.02097 0.02098 0.02104 0.02107 0.02114 0.02118 0.02120 0.02124 0.02131 0.02142 0.02146 0.02156 0.02182 0.02187 0.02280 0.02479 0.02648 0.03513 0.04097 0.04788 0.04879 0.06435 0.10140 0.10406 0.10886 0.11870 0.13310 0.13780 0.15469 0.15852 0.15912 0.15936 0.15979 0.15992 0.15999 0.16000 0.16000 0.16002 0.16009 0.16013 0.16018 0.16022 0.16072 0.16539 0.17394 0.18231 0.21863 0.21982 0.21998 0.22025 0.22158 0.22340 0.22572 0.22768 0.23145 0.23626 0.23671 0.23913 0.24480 0.24669 0.24914 0.24963 0.25018 0.25114 0.26176 0.27374 0.29689 0.31736 0.31888 0.32473 0.33256 0.34059 0.34087 0.34855 0.34877 0.34888 0.34908 0.34936 0.34973 0.34994 0.35012 0.35033 0.35131 0.35182 0.35407 0.35714 0.35862 0.36898 0.39889 0.40696 0.41424 0.41628 0.41731 0.41774 0.41871 0.41968 0.42886 0.44169 0.44404 0.44556 0.44821 0.44963 0.45326 0.45396 0.45757 0.45939 0.45976 0.46480 0.46979 0.47329 0.48186 0.50112 0.51645 0.68637 0.94592 RFO step: Lambda=-1.11457778D-07. 1 2 0.00140610 0.00000092 0.00000045 0.00000012 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3.08223 3.07964 3.49427 3.53688 2.67191 2.78776 2.62119 2.49139 2.66568 1.95419 1.95474 2.71710 2.66749 2.75775 2.67976 2.88898 2.08829 2.08893 2.65874 2.73403 2.05604 2.66468 2.06960 2.67520 2.67916 2.66244 2.07017 2.09903 2.69329 2.06984 2.06992 2.67191 2.07390 2.66779 2.07193 2.70131 2.69574 2.67018 2.07034 2.67423 2.07043 2.07023 2.65397 2.65873 2.66163 2.07003 2.65696 2.06707 2.06900 2.06806 2.15194 1.86919 1.87998 1.82962 1.89383 1.81031 2.19887 1.90216 2.18191 2.11871 1.88406 1.86720 1.97046 1.87583 2.27060 2.13676 1.86693 2.07731 2.33894 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0.00000 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00034 0.00006 0.00019 0.00038 0.00009 -0.00042 0.00005 -0.00001 -0.00006 0.00004 0.00020 0.00036 0.00006 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00010 0.00005 0.00004 -0.00010 -0.00001 -0.00008 -0.00001 0.00008 -0.00007 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00000 -0.00005 0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00004 -0.00003 -0.00004 0.00003 0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00007 -0.00008 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00004 -0.00004 -0.00001 -0.00007 0.00009 0.00104 0.00144 0.00117 0.00156 0.00109 0.00149 0.00103 0.00114 0.00080 0.00091 0.00107 0.00119 0.00065 0.00047 0.00017 -0.00001 -0.00113 -0.00111 -0.00105 -0.00058 -0.00055 -0.00050 0.00004 -0.00016 -0.00044 -0.00063 0.00012 -0.00060 0.00016 -0.00007 -0.00030 -0.00009 -0.00014 0.00007 0.00018 -0.00004 -0.00002 -0.00024 0.00032 0.00036 0.00007 0.00011 -0.00005 -0.00011 0.00022 0.00017 0.00159 0.00132 0.00165 0.00137 0.00148 0.00121 -0.00022 -0.00001 -0.00027 -0.00005 -0.00096 -0.00027 -0.00091 -0.00022 -0.00005 -0.00006 0.00018 0.00016 -0.00030 -0.00044 -0.00003 -0.00017 0.00028 0.00024 0.00000 -0.00003 -0.00001 -0.00004 0.00005 0.00002 0.00006 0.00009 0.00007 0.00010 0.00001 -0.00003 0.00015 0.00011 0.00004 0.00008 0.00008 0.00011 -0.00004 -0.00014 0.00020 0.00009 0.00017 0.00012 -0.00006 -0.00010 0.00003 -0.00005 0.00007 -0.00002 -0.00005 0.00003 -0.00009 -0.00001 0.00011 0.00010 -0.00001 -0.00002 0.00003 -0.00013 0.00014 -0.00001 -0.00017 -0.00015 -0.00006 -0.00004 -0.00011 0.00004 -0.00006 0.00009 3.08217 3.07949 3.49401 3.53693 2.67193 2.78767 2.62118 2.49138 2.66565 1.95418 1.95471 2.71710 2.66748 2.75774 2.67976 2.88902 2.08831 2.08893 2.65874 2.73404 2.05605 2.66469 2.06960 2.67522 2.67914 2.66244 2.07017 2.09904 2.69330 2.06984 2.06992 2.67189 2.07390 2.66781 2.07192 2.70133 2.69574 2.67021 2.07035 2.67420 2.07043 2.07023 2.65396 2.65874 2.66163 2.07003 2.65697 2.06707 2.06899 2.06806 2.15160 1.86925 1.88017 1.83000 1.89392 1.80989 2.19892 1.90215 2.18185 2.11875 1.88426 1.86756 1.97052 1.87582 2.27059 2.13677 1.86694 2.07731 2.33894 1.99006 1.86982 1.89760 1.92456 1.91524 1.86173 1.85988 2.22047 2.20281 1.91996 2.12838 2.23482 2.04858 2.13234 2.10226 2.09143 2.11100 2.08046 2.07504 2.11087 2.09728 2.13860 2.11806 2.02625 2.11431 2.08435 2.08453 2.11436 2.08915 2.07967 2.10365 2.09041 2.08912 2.09987 2.09130 2.09195 2.14907 2.05356 2.07860 2.09506 2.09218 2.09593 2.09888 2.09050 2.09381 2.08843 2.09739 2.09735 2.06188 2.06562 2.15506 2.10482 2.08962 2.08802 2.10911 2.06383 2.11024 2.05997 2.09825 2.12449 2.05784 2.10336 2.12159 -0.05153 2.07424 -2.36396 -0.23818 1.93390 -2.22350 0.29754 -2.80746 2.66426 -0.44073 -1.68003 1.49816 -3.12458 0.01841 -0.00683 3.13617 1.84234 -0.29211 -2.29793 -1.27173 2.87701 0.87119 0.00779 -3.12724 3.12583 -0.00920 -3.04793 0.12030 0.68070 -2.52885 0.00337 -3.13769 -3.13949 0.00263 3.13651 -0.00874 -0.00349 3.13443 0.00121 -3.13308 -3.14102 0.00787 -0.00040 -3.14039 -3.14129 0.00191 2.38855 -0.77941 -1.79052 1.32471 0.25529 -2.91268 -0.00551 3.12902 3.12888 -0.01978 -3.12493 -0.00867 0.02534 -3.14159 0.00222 3.14157 -3.13577 0.00358 3.10844 -0.03657 -0.00724 3.13093 -3.11168 0.04197 0.00371 -3.12583 -0.00081 -3.14086 3.13920 -0.00085 -0.00013 3.13993 -3.13947 0.00059 0.00485 3.13874 -3.13332 0.00057 0.00221 -3.13739 3.13175 -0.00785 3.10867 0.00808 0.03596 -3.06463 -3.12223 0.02353 -0.04576 3.10000 0.00113 3.13669 -3.13275 0.00282 -0.00464 -3.14020 3.13495 -0.00061 -3.12894 -0.02002 -0.02596 3.08296 3.11945 0.00758 0.01655 -3.09532 -0.00117 -3.10957 3.09946 -0.00895 0.02012 3.13167 -3.12575 -0.01421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000014 0.007491 0.001406 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.626631e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 28 2 3 6 24 7 9 11 15 20 46 47 8 12 10 14 13 29 30 11 15 31 16 32 18 19 17 33 34 17 35 36 21 37 22 38 25 26 23 39 23 40 41 27 28 27 42 28 43 44 45 1.631 1.6297 1.8491 1.8716 1.4139 1.4752 1.3871 1.3184 1.4106 1.0341 1.0344 1.4378 1.4116 1.4593 1.4181 1.5288 1.1051 1.1054 1.4069 1.4468 1.088 1.4101 1.0952 1.4157 1.4178 1.4089 1.0955 1.1108 1.4252 1.0953 1.0954 1.4139 1.0975 1.4117 1.0964 1.4295 1.4265 1.413 1.0956 1.4151 1.0956 1.0955 1.4044 1.4069 1.4085 1.0954 1.406 1.0938 1.0949 1.0944 -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|-DE/DX = 0.0|-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 2 2 2 3 3 6 7 7 9 15 1 1 46 4 4 8 7 7 10 4 4 4 13 13 29 8 8 11 4 4 10 7 7 16 9 9 18 8 8 17 5 5 10 12 12 17 14 14 16 13 13 21 13 13 22 5 5 25 18 18 23 19 19 23 21 21 22 1 1 27 20 20 27 20 20 28 24 24 25 24 24 26 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 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 3 6 24 6 24 24 9 11 11 20 46 47 47 8 12 12 10 14 14 13 29 30 29 30 30 11 15 15 10 31 31 16 32 32 18 19 19 17 33 33 10 34 34 17 35 35 16 36 36 21 37 37 22 38 38 25 26 26 23 39 39 23 40 40 22 41 41 27 28 28 27 42 42 28 43 43 25 44 44 26 45 45 123.2968 107.0966 107.715 104.8295 108.5085 103.7232 125.9859 108.9855 125.014 121.393 107.9486 106.9827 112.899 107.4771 130.0956 122.4273 106.9672 119.0213 134.0115 114.016 107.1298 108.7225 110.2749 109.7357 106.6739 106.5636 127.219 126.216 110.0048 121.9457 128.0482 117.3755 122.1738 120.4504 119.8331 120.9503 119.2 118.8909 120.9447 120.1643 122.534 121.3549 116.0939 121.1408 119.4249 119.4342 121.1439 119.699 119.157 120.5321 119.7712 119.6965 120.3139 119.8207 119.8618 123.1354 117.6586 119.0944 120.0371 119.8719 120.0895 120.2572 119.7775 119.9652 119.6582 120.1732 120.1677 118.1331 118.3563 123.4751 120.5976 119.727 119.6337 120.8433 118.2504 120.9058 118.0275 120.2184 121.7267 117.9064 120.5179 121.5529 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2 2 3 3 24 24 2 2 3 3 6 6 9 9 11 11 7 7 7 11 11 11 7 7 9 9 20 20 15 15 4 4 12 12 4 4 8 8 7 7 14 14 7 7 10 10 4 4 29 29 30 30 8 8 15 15 8 8 11 11 7 7 32 32 9 9 19 19 9 9 18 18 8 8 33 33 12 12 35 35 13 13 37 37 13 13 38 38 5 5 26 26 5 5 25 25 18 18 39 39 19 19 40 40 1 1 28 28 1 1 27 27 20 20 42 42 20 20 43 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 6 6 6 6 6 6 24 24 24 24 24 24 7 7 7 7 9 9 9 9 9 9 11 11 11 11 15 15 20 20 8 8 8 8 12 12 12 12 10 10 10 10 14 14 14 14 13 13 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 23 23 23 23 23 23 23 23 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 46 47 46 47 46 47 27 28 27 28 27 28 8 12 8 12 13 29 30 13 29 30 10 31 10 31 10 34 25 26 10 14 10 14 16 32 16 32 11 15 11 15 17 33 17 33 18 19 18 19 18 19 4 31 4 31 5 34 5 34 17 35 17 35 21 37 21 37 22 38 22 38 16 36 16 36 14 36 14 36 23 39 23 39 23 40 23 40 27 42 27 42 28 43 28 43 22 41 22 41 21 41 21 41 25 44 25 44 26 45 26 45 24 44 24 44 24 45 24 -3.0123 118.7631 -135.5116 -13.7362 110.742 -127.4826 16.9888 -160.9207 152.6049 -25.3046 -96.3204 85.7701 -179.0626 1.0279 -0.4009 179.6897 105.6234 -16.6732 -131.6011 -72.8315 164.8719 49.9441 0.4441 -179.1688 179.1219 -0.491 -174.6407 6.9272 38.9918 -144.8885 0.2104 -179.7713 -179.8718 0.1466 179.6986 -0.4985 -0.199 179.6038 0.051 -179.5329 -179.9714 0.4448 -0.0197 -179.9247 -179.9952 0.0998 136.7627 -44.7325 -102.6835 75.8213 14.5419 -166.9533 -0.3027 179.2802 179.2866 -1.1305 -178.9904 -0.4812 1.504 -179.9869 0.13 180.002 -179.6765 0.1955 178.1176 -2.0703 -0.4134 179.3986 -178.3018 2.3908 0.2123 -179.0951 -0.0456 -179.9557 179.8602 -0.0499 -0.0108 179.8998 -179.8828 0.0278 0.2775 179.8382 -179.5346 0.026 0.1245 -179.7634 179.4317 -0.4562 178.1158 0.4711 2.049 -175.5956 -178.9006 1.341 -2.6188 177.6228 0.0628 179.722 -179.497 0.1623 -0.2628 -179.9221 179.6249 -0.0343 -179.2816 -1.1523 -1.4872 176.6421 178.73 0.4417 0.9402 -177.3481 -0.0573 -178.1569 177.5895 -0.51 1.1592 179.4289 -179.0888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 370.3192999999997 AuxInfo=1/0/N:23,21,22,17,16,18,19,14,12,25,26,27,28,15,9,11,13,10,20,24,8,7,6,5,4,2,3,1/E:(2,3)(6,7)(10,11)(12,13)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,26.1,27.1/rA:47SO1O1NN2NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4;s7;s4;s8;s4s10;s7;s9;s8;s5s10;s12;s14s16;s13;s13;s5;s18;s19;s21s22;s1;s20;s20;s24s25;s24s26;s9;s9;s11;s12;s14;s15;s16;s17;s18;s19;s21;s22;s23;s25;s26;s27;s28;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450798 0.000000 1.450786 2.523554 0.000000 10.204190 10.760148 10.761022 0.000000 5.922884 6.549497 6.549376 4.285843 0.000000 1.724641 2.528280 2.528338 10.835299 6.598369 0.000000 10.521269 11.136477 11.142223 1.415458 4.676519 10.935820 0.000000 9.365677 10.024573 10.034362 2.296746 3.732307 9.654352 1.436137 0.000000 11.292756 11.801927 11.781060 1.474166 5.455609 12.053378 2.573190 3.728156 0.000000 8.207898 8.841504 8.841921 2.279727 2.379034 8.678795 2.316545 1.445981 3.700780 0.000000 8.831015 9.391382 9.381709 1.396902 2.932482 9.521084 2.286957 2.293910 2.547686 1.397565 0.000000 11.820069 12.445480 12.456250 2.566351 6.040446 12.140055 1.407199 2.485707 3.202394 3.662646 3.668571 0.000000 11.635306 12.263762 11.946627 2.475856 5.957448 12.445501 3.446018 4.504177 1.512345 4.400570 3.261759 3.978463 0.000000 9.705942 10.408016 10.428345 3.621422 4.558674 9.746679 2.450528 1.406495 4.980509 2.625022 3.685608 2.863926 5.716203 0.000000 6.814586 7.489782 7.491362 3.686149 1.297868 7.231929 3.722703 2.576664 5.047644 1.449746 2.545606 5.006091 5.647169 3.271788 0.000000 12.044748 12.709961 12.728746 3.755832 6.533517 12.168947 2.384890 2.801877 4.568834 4.216573 4.619535 1.385070 5.283077 2.445272 5.346631 0.000000 11.070349 11.768511 11.792102 4.164328 5.908986 11.052395 2.771706 2.402693 5.299188 3.814799 4.626669 2.445417 6.021290 1.385488 4.634927 1.417882 0.000000 11.778943 12.366319 11.986775 3.571040 6.414956 12.750270 4.730347 5.667420 2.521189 5.292023 4.019826 5.360473 1.401463 6.951684 6.371837 6.675092 7.366264 0.000000 12.072460 12.830415 12.323428 3.046111 6.433507 12.751745 3.516048 4.533169 2.528002 4.708346 3.887284 3.765328 1.402248 5.524096 5.946802 4.889121 5.656513 2.427581 0.000000 4.511289 5.188116 5.188187 5.702572 1.416846 5.210395 6.037973 4.978624 6.856030 3.722066 4.346047 7.372822 7.303599 5.590417 2.405178 7.750119 6.973549 7.664401 7.753416 0.000000 12.351928 13.029518 12.406023 4.742648 7.261810 13.343942 5.772550 6.647075 3.806857 6.280035 5.112654 6.318869 2.423089 7.859982 7.265710 7.558136 8.243183 1.398222 2.798223 8.423597 0.000000 12.627736 13.466080 12.727033 4.360416 7.274862 13.341607 4.828974 5.711119 3.810691 5.795219 5.006883 5.039939 2.423139 6.632157 6.893802 6.042720 6.761665 2.798625 1.397115 8.500994 2.421220 0.000000 12.765182 13.564424 12.770065 5.063925 7.657764 13.631020 5.815531 6.667987 4.311581 6.500262 5.532938 6.187989 2.799371 7.723051 7.501920 7.289764 7.982407 2.424033 2.423624 8.817082 1.398193 1.398995 0.000000 1.715065 2.595889 2.595940 8.491415 4.208391 2.716462 8.813792 7.681542 9.597345 6.498640 7.121756 10.123154 9.969129 8.092914 5.117884 10.391314 9.469757 10.174130 10.410943 2.796228 10.803873 11.022966 11.213468 0.000000 4.000092 4.333611 4.996003 6.518656 2.446387 4.711999 6.840292 5.772662 7.656053 4.584110 5.197029 8.145940 8.287023 6.299562 3.306450 8.479870 7.662150 8.632244 8.858347 1.411876 9.496854 9.698952 9.999524 2.424839 0.000000 4.000083 4.995819 4.333532 6.519852 2.445829 4.712473 6.849421 5.789371 7.624442 4.584925 5.179768 8.162035 7.824190 6.332587 3.310096 8.507504 7.697760 8.095485 8.129675 1.411896 8.648170 8.676440 8.926554 2.424834 2.448644 0.000000 2.703977 2.955576 3.854651 7.884221 3.711150 3.515827 8.203192 7.095690 9.000761 5.926132 6.543365 9.502583 9.565643 7.532596 4.590687 9.786090 8.897122 9.832894 10.119102 2.420625 10.621736 10.883079 11.123045 1.401324 1.391608 2.806659 0.000000 2.704042 3.854524 2.955498 7.885153 3.710749 3.516504 8.210680 7.109108 8.974092 5.926705 6.529746 9.516199 9.171277 7.559921 4.593239 9.809763 8.927462 9.369565 9.493688 2.420613 9.877370 9.991181 10.178430 1.401393 2.806678 1.391547 2.426200 0.000000 12.228715 12.713824 12.772955 2.123431 6.343552 12.920595 2.716727 4.075907 1.117701 4.381998 3.420791 2.843887 2.162536 5.145687 5.796239 4.214696 5.183744 3.224058 2.856404 7.755871 4.420345 4.160657 4.797389 10.524043 8.495653 8.581006 9.865302 9.938181 0.000000 11.145814 11.537553 11.662601 2.116080 5.474956 12.021157 3.375164 4.362120 1.116988 4.067764 2.773665 4.111012 2.179955 5.676341 5.278699 5.454197 6.110424 2.616649 3.456676 6.823351 4.012872 4.602777 4.825388 9.481049 7.488443 7.673606 8.808983 8.965446 1.782950 0.000000 8.493414 8.999258 8.976800 2.181588 2.841127 9.362240 3.317743 3.349329 2.847076 2.230674 1.081375 4.660725 3.369256 4.719997 2.944368 5.679921 5.704531 3.743178 4.224488 4.159374 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2.288822 2.425485 8.867439 2.328448 1.459339 3.711099 0.000000 9.055450 9.658865 9.668319 1.387074 2.987323 9.732495 2.280177 2.297785 2.539372 1.406944 0.000000 11.907950 12.293098 12.796483 2.561759 6.106232 12.331085 1.411574 2.497308 3.191976 3.682624 3.662750 0.000000 11.941561 12.718874 12.329106 2.519764 5.984127 12.542720 3.562858 4.614942 1.528782 4.464996 3.267289 4.112937 0.000000 9.684220 9.962754 10.784243 3.633969 4.633651 9.931191 2.461010 1.418065 4.994182 2.648827 3.702367 2.883117 5.858734 0.000000 6.899194 7.431177 7.766462 3.686600 1.318389 7.431952 3.737939 2.603273 5.045080 1.446789 2.545196 5.035917 5.682953 3.322368 0.000000 12.079996 12.365584 13.109085 3.777703 6.625737 12.369647 2.410682 2.831231 4.585094 4.259018 4.642328 1.410089 5.456342 2.468468 5.406788 0.000000 11.053708 11.281144 12.181292 4.189643 6.006533 11.251288 2.796409 2.434436 5.321068 3.860262 4.657542 2.469460 6.194684 1.408903 4.706464 1.425230 0.000000 12.447222 13.289061 12.665692 3.709905 6.697663 13.144109 4.895722 5.896749 2.548441 5.544247 4.222911 5.465218 1.415655 7.197459 6.632015 6.834526 7.586136 0.000000 12.085247 12.937641 12.519830 3.022634 6.210209 12.480775 3.661216 4.594977 2.564487 4.620693 3.722092 4.062091 1.417753 5.662022 5.792890 5.224149 5.914369 2.443853 0.000000 4.667601 5.388907 5.407495 5.735364 1.410617 5.422925 6.053145 4.982450 6.900180 3.725372 4.394028 7.391844 7.361448 5.587733 2.380229 7.778552 6.994702 8.010759 7.552466 0.000000 13.068520 14.037369 13.178781 4.891085 7.528547 13.666926 5.990982 6.928948 3.853374 6.552091 5.305528 6.505393 2.457021 8.182221 7.544783 7.814699 8.557982 1.413913 2.825700 8.776572 0.000000 12.718893 13.699891 13.033428 4.388295 7.092864 13.024824 5.028658 5.856438 3.860680 5.786327 4.911153 5.377728 2.454277 6.866161 6.813490 6.450820 7.114657 2.821005 1.411736 8.354871 2.445016 0.000000 13.201107 14.236166 13.359114 5.167856 7.710436 13.611834 6.049053 6.914992 4.368776 6.659207 5.597451 6.471798 2.840397 8.041510 7.628304 7.652592 8.355785 2.448637 2.451316 8.938406 1.413001 1.415143 0.000000 1.871635 2.832154 2.845236 8.527946 4.205208 2.926460 8.783896 7.611227 9.677972 6.466673 7.185913 10.079404 10.095590 7.963850 5.053658 10.315019 9.355459 10.645617 10.251697 2.796031 11.312171 10.936871 11.452830 0.000000 4.131467 4.467128 5.212791 6.516168 2.497535 4.948863 6.618825 5.407468 7.774386 4.373609 5.265273 7.864692 8.421733 5.731994 2.982032 8.057247 7.112039 9.157270 8.632944 1.429472 10.018679 9.536461 10.197000 2.411469 0.000000 4.132101 5.217944 4.510757 6.629931 2.427554 4.871179 7.108362 6.137355 7.653344 4.812287 5.256182 8.476490 7.884904 6.815787 3.578354 8.946733 8.214874 8.358860 8.034991 1.426524 8.946296 8.638951 9.080890 2.409979 2.462004 0.000000 2.820329 3.073936 4.078036 7.913135 3.773502 3.753160 8.018736 6.781993 9.150864 5.769725 6.641137 9.251020 9.750964 7.010230 4.357865 9.386258 8.371684 10.427895 9.942295 2.465123 11.232435 10.777781 11.399214 1.404418 1.408475 2.840588 0.000000 2.825572 4.098930 3.131779 8.006038 3.726454 3.647353 8.426797 7.376913 9.046857 6.108373 6.632758 9.776065 9.286987 7.921351 4.785391 10.160096 9.327129 9.729678 9.421402 2.463418 10.280607 9.983914 10.404164 1.406940 2.843315 1.406004 2.476211 0.000000 12.419214 12.942506 13.012288 2.087531 6.368015 13.103818 2.652197 4.021108 1.105073 4.352140 3.385894 2.755277 2.174674 5.090901 5.761808 4.151181 5.127378 3.159899 2.984895 7.768452 4.398676 4.272454 4.849362 10.553517 8.536581 8.613601 9.933353 9.998931 0.000000 11.441325 11.999949 11.885574 2.108338 5.542289 12.301663 3.327990 4.330649 1.105413 4.069728 2.784108 4.033731 2.168048 5.641967 5.273497 5.399000 6.069474 2.628672 3.456746 6.894808 4.037872 4.616992 4.852307 9.606717 7.754134 7.613979 9.097839 8.978679 1.773165 0.000000 8.806921 9.499845 9.250593 2.169049 2.897437 9.595228 3.313320 3.362321 2.823637 2.247257 1.088012 4.652876 3.296292 4.747697 2.948775 5.705259 5.743408 3.912691 3.939367 4.242611 4.939882 4.955925 5.391362 6.961829 5.280216 4.882434 6.582724 6.266478 3.840391 2.758958 0.000000 12.828993 13.242542 13.651317 2.909524 6.911629 13.298871 2.199626 3.497377 3.003821 4.525049 4.213516 1.095184 3.839657 3.978231 5.936583 2.180152 3.461858 5.099772 3.872922 8.247763 6.118569 5.138780 6.137728 10.982587 8.795059 9.274321 10.194279 10.609944 2.246818 3.850639 5.078269 0.000000 8.952762 9.173222 10.145876 4.492319 4.470270 9.105282 3.464498 2.192857 5.917295 2.997349 4.277925 3.978490 6.739445 1.095486 3.173428 3.459291 2.176279 8.041225 6.513119 5.183240 8.991259 7.650625 8.822021 7.314518 5.134376 6.433164 6.312172 7.407929 6.108729 6.499453 5.234615 5.073538 0.000000 6.691288 7.103467 7.748577 4.454694 2.120356 7.052981 4.180290 2.822865 5.888354 2.177307 3.493193 5.315322 6.565460 3.036833 1.110758 5.395984 4.439319 7.605779 6.545430 2.646693 8.503622 7.564758 8.488267 4.936540 2.790706 3.917381 4.076111 4.916922 6.490124 6.197507 4.027480 6.316877 2.537449 0.000000 13.119379 13.369491 14.176037 4.707113 7.720464 13.370744 3.408651 3.926348 5.314564 5.352500 5.677212 2.169243 6.128538 3.451425 6.495654 1.095312 2.182953 7.476633 5.844433 8.863384 8.409531 6.996187 8.202695 11.371919 9.106046 10.034931 10.418687 11.239721 4.704217 6.138220 6.721920 2.503248 4.350758 6.443453 0.000000 11.426070 11.569105 12.644844 5.284004 6.776721 11.511928 3.891562 3.429537 6.405798 4.794825 5.700557 3.450572 7.256111 2.171174 5.458993 2.179967 1.095354 8.655440 6.902541 7.635175 9.595435 8.046493 9.329259 9.812285 7.603951 8.872780 8.775335 9.895767 6.165265 7.153262 6.780329 4.351579 2.502055 5.004485 2.497154 0.000000 12.507634 13.283950 12.684066 3.992846 6.854939 13.347041 5.271378 6.266959 2.746940 5.828004 4.436334 5.881766 2.179764 7.612269 6.878083 7.284416 8.037499 1.097462 3.439664 8.137213 2.177391 3.918439 3.440785 10.727410 9.237726 8.498594 10.491544 9.844020 3.333407 2.371238 3.998523 5.497289 8.447867 7.897297 7.936830 9.123497 0.000000 11.854679 12.647445 12.418972 2.775124 5.978668 12.156872 2.998270 3.867931 2.773076 4.151647 3.546634 3.289601 2.181325 4.775548 5.358906 4.304188 4.944541 3.438664 1.096421 7.311639 3.922070 2.176355 3.443177 10.017029 8.286937 7.918586 9.612164 9.290420 3.034393 3.818833 4.041180 3.263950 5.637146 5.969007 4.932845 5.892570 4.347468 0.000000 13.582946 14.582696 13.577892 5.823625 8.240411 14.245653 6.991048 7.917513 4.725107 7.451855 6.158876 7.524089 3.447028 9.204684 8.378445 8.857083 9.609350 2.177727 3.921257 9.431968 1.095578 3.439659 2.179243 11.873403 10.703500 9.498118 11.870566 10.789503 5.260918 4.717299 5.663996 7.101360 9.998892 9.378118 9.444117 10.656722 2.503271 5.017611 0.000000 12.982635 14.003737 13.329070 5.064169 7.525070 13.135813 5.481854 6.192401 4.737535 6.226691 5.549809 5.728329 3.444804 7.039807 7.181758 6.624762 7.222320 3.916614 2.174788 8.727772 3.438527 1.095624 2.179875 11.234041 9.892703 8.981062 11.099215 10.285235 5.074134 5.584218 5.691562 5.553274 7.769265 7.821794 7.106944 8.063852 5.014037 2.501788 4.346403 0.000000 13.810865 14.923086 13.889782 6.234109 8.535456 14.153355 7.079027 7.895765 5.464267 7.619304 6.602875 7.471506 3.935912 8.981287 8.512696 8.600772 9.286936 3.442374 3.443897 9.699864 2.180090 2.181961 1.095517 12.112500 11.000120 9.724359 12.151398 10.999966 5.922718 5.926738 6.354992 7.129500 9.727156 9.354082 9.113687 10.227163 4.346176 4.347389 2.512897 2.512912 0.000000 4.990049 5.046208 6.173931 6.194907 2.753359 5.772301 6.138686 4.894001 7.507573 4.057306 5.069368 7.298209 8.320783 5.084851 2.802738 7.393657 6.412083 9.154305 8.567305 2.190032 10.123004 9.590268 10.325994 3.407990 1.095413 3.454329 2.170133 3.937839 8.161401 7.502727 5.259817 8.254883 4.465117 2.431822 8.410678 6.856598 9.212975 8.143293 10.859209 9.965866 11.194906 0.000000 5.005350 6.204652 5.126718 6.378941 2.614881 5.658376 7.010695 6.201683 7.262067 4.827090 5.027480 8.392244 7.307877 7.031276 3.813908 8.990387 8.393101 7.667300 7.438476 2.169936 8.136471 7.915695 8.256892 3.414352 3.443827 1.093845 3.933973 2.180186 8.280210 7.227925 4.509609 9.106279 6.786493 4.360315 10.075703 9.130354 7.841296 7.433861 8.637461 8.267513 8.840270 4.345414 0.000000 2.924203 2.586288 4.377582 8.633543 4.682407 3.823034 8.629562 7.351317 9.906627 6.471326 7.421457 9.791451 10.605908 7.425198 5.097300 9.814352 8.728072 11.328441 10.812461 3.467823 12.189115 11.705857 12.369050 2.172305 2.191895 3.934324 1.094865 3.456902 10.625250 9.844557 7.440237 10.763096 6.647418 4.666581 10.807250 9.029243 11.365416 10.429066 12.844900 12.022589 13.148523 2.525959 5.027574 0.000000 2.937308 4.430282 2.690623 8.779425 4.613343 3.637117 9.282530 8.291125 9.735181 6.991548 7.405574 10.644310 9.845138 8.882744 5.726767 11.078795 10.282415 10.178371 9.955856 3.463866 10.611050 10.392445 10.716442 2.177357 3.937082 2.187429 3.458392 1.094371 10.729987 9.649689 6.943050 11.441923 8.394344 5.914840 12.159744 10.867100 10.298280 9.898777 11.044158 10.671035 11.225729 5.031192 2.540545 4.344209 0.000000 2.380552 2.709811 3.513194 11.493529 7.307030 1.034111 11.480298 10.147489 12.767298 9.272156 10.232819 12.633800 13.143838 10.106046 7.832673 12.568867 11.382294 13.815589 13.071304 5.960980 14.393616 13.675421 14.328741 3.515971 5.274036 5.609892 4.028568 4.459260 13.573366 12.841342 10.179133 13.636107 9.211291 7.330701 13.537611 11.554272 14.019151 12.681501 15.012640 13.770509 14.903569 5.952213 6.474817 3.825927 4.586279 0.000000 2.367795 3.437155 2.651216 11.748842 7.485176 1.034405 11.908033 10.663235 12.917190 9.639653 10.432505 13.139319 13.125144 10.805894 8.220192 13.223444 12.133922 13.656493 13.045949 6.142826 14.100156 13.504307 14.028628 3.634412 5.816050 5.399297 4.644813 4.105990 13.811327 12.959560 10.225949 14.085142 10.007061 7.909716 14.232804 12.417880 13.865446 12.771989 14.629863 13.596753 14.509021 6.699816 6.058689 4.778837 3.815169 1.723899 0.000000 0.2780540 0.0547011 0.0478764 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= 301 301 301 301 301 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 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= 22155 NPrTT= 113219 LenC2= 16191 LenP2D= 49141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.82D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 300 300 300 300 300 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1559.96163995771 -1559.98427097883 -0.022631021117 -1560.43590372426 -0.451632745431 -1560.37610880963 0.059794914633 -1560.60076039453 -0.224651584903 -1560.64474220867 -0.043981814138 -1560.65390693546 -0.009164726796 -1560.65479597366 -0.000889038194 -1560.65489091033 -0.000094936669 -1560.65489429957 -0.000003389245 -1560.65481054293 0.000083756643 -1560.65482537633 -0.000014833400 -1560.65481897334 0.000006402982 -1560.65482634202 -0.000007368674 -1560.65482659442 -0.000000252406 -1560.65482659651 -0.000000002083 -1560.65482659671 -0.000000000201 -1560.65482659675 -0.000000000047 -1560.65482659675 0.000000000004 -1560.65482660 19 1.555933576426e+03 -8.507817224924e+03 2.963099451682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341384 IEndB= 341384 NGot= 402653184 MDV= 402435043 LenX= 402435043 LenY= 402328326 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. -3.22206276e+00 -1.21115186e+00 2.60293079e-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 8 8 7 7 7 6 6 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 -0.042432015 -0.094604215 0.039279343 0.077851118 -0.002210754 -0.163643455 0.021482667 0.138685107 0.114704607 0.002795198 -0.003512553 0.000579534 0.018471085 0.006118892 0.000752907 0.017373277 -0.037310449 0.022350336 0.006168965 0.004717103 -0.003272497 -0.006075579 0.006817387 -0.004069946 -0.002218567 -0.004007310 -0.011123256 0.004188460 -0.004176627 0.003705494 -0.008891164 -0.005103107 -0.001857751 -0.000754956 0.016004625 -0.007827918 0.002193217 -0.002641503 -0.010164973 0.011669749 0.004676081 0.000294932 -0.015380598 -0.002169858 -0.001918507 -0.002858194 -0.014831024 0.006278288 -0.008060962 -0.011725926 0.003805270 0.001099845 0.001790579 -0.003747608 -0.000992123 -0.006742179 0.003318434 -0.020247903 -0.001874636 -0.003049344 0.000088883 0.011308215 -0.002026493 -0.002998102 -0.004270006 0.009161767 -0.003345421 0.007865445 0.006470156 -0.060283981 -0.008838558 -0.007673283 -0.001958268 0.000157176 -0.001385970 -0.002267021 0.000966058 0.000061498 0.012290416 -0.006341845 -0.010412203 0.007306994 0.006234006 0.014412596 0.008055013 0.000861484 0.002489204 -0.001318956 -0.002386120 0.007053115 0.000081361 0.004334038 -0.002058154 -0.006881993 0.000750759 -0.001867296 0.004488849 -0.003251707 0.002427101 0.006298423 0.000655772 0.000836207 -0.003584422 -0.002046533 0.000229912 0.000624261 -0.003950386 0.001993039 0.001992302 0.000572467 -0.005266650 -0.000044520 -0.003499543 0.000855498 0.000061371 0.004300174 -0.000745443 -0.001534236 -0.001138398 0.003797595 -0.001460518 0.003189273 0.002946381 -0.001967791 -0.001206888 -0.002831563 -0.002855935 0.001156607 0.001806575 0.000660946 0.000799187 0.000957926 0.001084437 -0.000181666 -0.000945617 -0.001637387 -0.002746244 -0.013810664 -0.006276226 0.008807602 0.009130875 0.163643455 0.025048763 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1560.72920956078 -1560.72975856181 -0.000549001037 -1560.72964132232 0.000117239490 -1560.72977311451 -0.000131792192 -1560.72977342670 -0.000000312185 -1560.73001772846 -0.000244301755 -1560.73003097952 -0.000013251070 -1560.73002394815 0.000007031370 -1560.73003135416 -0.000007406009 -1560.73003168108 -0.000000326917 -1560.73003168693 -0.000000005854 -1560.73003168709 -0.000000000152 -1560.73003168714 -0.000000000055 -1560.73003168715 -0.000000000007 -1560.73003169 14 1.553930335207e+03 -8.408037466507e+03 2.914690666551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341384 IEndB= 341384 NGot= 402653184 MDV= 402435043 LenX= 402435043 LenY= 402328326 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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AuxInfo=1/0/N:23,21,22,17,16,18,19,14,12,25,26,27,28,15,9,11,13,10,20,24,8,7,6,5,4,2,3,1/E:(2,3)(6,7)(10,11)(12,13)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,26.1,27.1/rA:47SO1O1NN2NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4;s7;s4;s8;s4s10;s7;s9;s8;s5s10;s12;s14s16;s13;s13;s5;s18;s19;s21s22;s1;s20;s20;s24s25;s24s26;s9;s9;s11;s12;s14;s15;s16;s17;s18;s19;s21;s22;s23;s25;s26;s27;s28;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000282547 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C22H19N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 370.3192999999997 0 1 AuxInfo=1/0/N:23,21,22,17,16,18,19,14,12,25,26,27,28,15,9,11,13,10,20,24,8,7,6,5,4,2,3,1/E:(2,3)(6,7)(10,11)(12,13)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,26.1,27.1/rA:47SO1O1NN2NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4;s7;s4;s8;s4s10;s7;s9;s8;s5s10;s12;s14s16;s13;s13;s5;s18;s19;s21s22;s1;s20;s20;s24s25;s24s26;s9;s9;s11;s12;s14;s15;s16;s17;s18;s19;s21;s22;s23;s25;s26;s27;s28;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15232.inp" -scrdir="/scratch/" chk=000282547-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 000282547 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 16 16 14 14 14 12 12 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000123 0.000035 0.113448 0.025268 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.578572e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2378.6864889694 326 760 326 102 102 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 370.3192999999997 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5.553274 7.769265 7.821795 7.106944 8.063852 5.014037 2.501788 4.346402 0.000000 13.810865 14.923086 13.889782 6.234109 8.535456 14.153355 7.079027 7.895765 5.464267 7.619304 6.602876 7.471505 3.935912 8.981287 8.512696 8.600772 9.286936 3.442374 3.443897 9.699864 2.180090 2.181960 1.095517 12.112501 11.000121 9.724360 12.151397 10.999967 5.922717 5.926738 6.354992 7.129500 9.727156 9.354082 9.113687 10.227163 4.346176 4.347389 2.512897 2.512911 0.000000 4.990049 5.046207 6.173930 6.194906 2.753359 5.772301 6.138685 4.894001 7.507573 4.057306 5.069367 7.298209 8.320783 5.084851 2.802738 7.393657 6.412083 9.154305 8.567305 2.190033 10.123003 9.590268 10.325994 3.407990 1.095412 3.454329 2.170133 3.937838 8.161401 7.502727 5.259817 8.254883 4.465116 2.431823 8.410678 6.856598 9.212974 8.143293 10.859209 9.965867 11.194906 0.000000 5.005350 6.204652 5.126717 6.378941 2.614882 5.658376 7.010695 6.201683 7.262067 4.827091 5.027480 8.392244 7.307878 7.031276 3.813908 8.990387 8.393101 7.667299 7.438476 2.169936 8.136470 7.915696 8.256892 3.414352 3.443827 1.093845 3.933973 2.180187 8.280210 7.227925 4.509609 9.106280 6.786493 4.360315 10.075703 9.130354 7.841296 7.433861 8.637461 8.267513 8.840270 4.345414 0.000000 2.924203 2.586288 4.377581 8.633543 4.682407 3.823034 8.629561 7.351317 9.906626 6.471326 7.421456 9.791451 10.605908 7.425197 5.097299 9.814352 8.728072 11.328440 10.812461 3.467823 12.189114 11.705857 12.369049 2.172305 2.191894 3.934324 1.094865 3.456901 10.625249 9.844557 7.440236 10.763096 6.647418 4.666581 10.807250 9.029242 11.365415 10.429066 12.844899 12.022589 13.148522 2.525959 5.027574 0.000000 2.937309 4.430282 2.690623 8.779424 4.613343 3.637117 9.282530 8.291124 9.735181 6.991548 7.405573 10.644310 9.845139 8.882743 5.726767 11.078795 10.282415 10.178370 9.955856 3.463866 10.611049 10.392445 10.716442 2.177357 3.937083 2.187429 3.458392 1.094372 10.729987 9.649689 6.943050 11.441923 8.394343 5.914840 12.159744 10.867100 10.298280 9.898777 11.044158 10.671035 11.225729 5.031192 2.540545 4.344209 0.000000 2.380551 2.709812 3.513194 11.493528 7.307029 1.034110 11.480298 10.147489 12.767298 9.272156 10.232818 12.633800 13.143838 10.106045 7.832673 12.568867 11.382294 13.815588 13.071304 5.960980 14.393615 13.675421 14.328741 3.515971 5.274036 5.609892 4.028568 4.459260 13.573366 12.841342 10.179133 13.636107 9.211290 7.330701 13.537611 11.554272 14.019150 12.681501 15.012640 13.770509 14.903569 5.952213 6.474817 3.825928 4.586279 0.000000 2.367794 3.437155 2.651217 11.748842 7.485176 1.034404 11.908033 10.663235 12.917190 9.639653 10.432505 13.139319 13.125145 10.805894 8.220192 13.223444 12.133922 13.656493 13.045949 6.142826 14.100156 13.504307 14.028628 3.634411 5.816050 5.399297 4.644813 4.105990 13.811327 12.959560 10.225949 14.085142 10.007061 7.909716 14.232804 12.417879 13.865446 12.771989 14.629863 13.596754 14.509021 6.699817 6.058689 4.778837 3.815169 1.723898 0.000000 C22H19N3O2S 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 0 370.3192999999997 AuxInfo=1/0/N:23,21,22,17,16,18,19,14,12,25,26,27,28,15,9,11,13,10,20,24,8,7,6,5,4,2,3,1/E:(2,3)(6,7)(10,11)(12,13)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,26.1,27.1/rA:47SO1O1NN2NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4;s7;s4;s8;s4s10;s7;s9;s8;s5s10;s12;s14s16;s13;s13;s5;s18;s19;s21s22;s1;s20;s20;s24s25;s24s26;s9;s9;s11;s12;s14;s15;s16;s17;s18;s19;s21;s22;s23;s25;s26;s27;s28;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2780540 0.0547011 0.0478764 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= 22155 NPrTT= 113219 LenC2= 16191 LenP2D= 49141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.82D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 300 300 300 300 300 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1560.00495829770 -1560.19639843204 -0.191440134339 -1559.75107200001 0.445326432035 -1560.07021036996 -0.319138369954 -1560.67970048908 -0.609490119116 -1560.68348205179 -0.003781562709 -1560.72089813903 -0.037416087243 -1560.72838563643 -0.007487497404 -1560.72978181592 -0.001396179481 -1560.73001703179 -0.000235215879 -1560.73004483538 -0.000027803587 -1560.73004745689 -0.000002621507 -1560.72995131809 0.000096138800 -1560.72996529455 -0.000013976460 -1560.72996022538 0.000005069169 -1560.72996592152 -0.000005696144 -1560.72996611051 -0.000000188989 -1560.72996611488 -0.000000004368 -1560.72996611520 -0.000000000315 -1560.72996611522 -0.000000000024 -1560.72996611520 0.000000000022 -1560.72996612 21 1.553930818443e+03 -8.408038183623e+03 2.914690910095e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341920 IEndB= 341920 NGot= 402653184 MDV= 402434507 LenX= 402434507 LenY= 402327790 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= 402652384 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= 610000000 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= 2.28D-14 1.00D-09 XBig12= 1.33D+03 2.92D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 3.25D+02 4.56D+00. 141 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 9.73D-01 1.33D-01. 141 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 7.51D-04 2.70D-03. 117 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 2.54D-07 4.30D-05. 19 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 2.71D-11 6.06D-07. 3 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 6.37D-15 5.72D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 703 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 339.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 501.269 30.142 324.461 -8.769 13.627 193.452 804.953 50.379 699.163 -17.495 36.249 398.953 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7989.800S 2018-04-24T19:29:35.000+02:00 -88.30253 -18.76091 -18.76055 -14.07442 -14.02508 -14.00381 -9.96942 -9.95799 -9.95555 -9.95489 -9.95323 -9.95181 -9.93551 -9.93133 -9.92986 -9.92391 -9.92328 -9.92324 -9.92302 -9.92201 -9.92130 -9.92071 -9.92040 -9.91970 -9.91935 -9.91757 -9.91671 -9.91324 -7.89330 -5.91295 -5.91186 -5.91034 -0.97388 -0.92949 -0.87785 -0.86451 -0.81217 -0.80037 -0.79465 -0.78298 -0.75345 -0.71857 -0.70330 -0.69766 -0.69010 -0.68582 -0.67127 -0.65452 -0.62747 -0.59209 -0.57766 -0.57165 -0.56277 -0.55305 -0.54229 -0.53532 -0.51152 -0.49163 -0.48540 -0.47332 -0.47127 -0.46763 -0.44955 -0.44127 -0.43881 -0.43544 -0.43270 -0.42348 -0.41097 -0.40836 -0.40515 -0.39896 -0.39547 -0.39342 -0.38788 -0.38531 -0.37603 -0.37278 -0.36906 -0.35900 -0.35189 -0.33514 -0.32978 -0.32884 -0.32481 -0.31818 -0.31610 -0.31216 -0.30232 -0.27206 -0.26795 -0.24725 -0.24653 -0.24568 -0.24194 -0.23941 -0.23713 -0.23573 -0.22701 -0.21800 -0.20671 -0.19110 -0.09764 -0.07718 -0.06260 -0.05683 -0.05472 -0.05372 -0.04835 -0.02852 -0.00623 0.00725 0.01538 0.03910 0.06107 0.06354 0.07152 0.08024 0.08170 0.09054 0.09303 0.09564 0.09886 0.10781 0.11035 0.11156 0.11955 0.12026 0.12806 0.12911 0.13773 0.13847 0.14203 0.14586 0.15111 0.15592 0.16206 0.16652 0.17320 0.18057 0.18864 0.19709 0.20113 0.20548 0.20752 0.21649 0.22284 0.22904 0.24214 0.24298 0.24729 0.25772 0.25976 0.26719 0.27015 0.27544 0.28404 0.28722 0.28862 0.29278 0.29951 0.30077 0.30884 0.31429 0.32236 0.32389 0.32655 0.32844 0.33173 0.33713 0.34050 0.34140 0.34816 0.35261 0.35501 0.36000 0.36109 0.36521 0.36770 0.37188 0.37703 0.37863 0.38074 0.38643 0.39128 0.39227 0.39810 0.39963 0.40414 0.40709 0.41087 0.41587 0.41787 0.41952 0.42388 0.42935 0.43452 0.43914 0.44057 0.44778 0.45992 0.46123 0.47424 0.48035 0.48224 0.48691 0.49268 0.49759 0.51829 0.52701 0.53664 0.53770 0.55011 0.55263 0.55875 0.56276 0.58166 0.58655 0.60072 0.60245 0.60503 0.60966 0.61178 0.61807 0.62086 0.62953 0.63137 0.63646 0.64101 0.65833 0.66474 0.69041 0.69426 0.69960 0.70149 0.71137 0.72973 0.73985 0.74342 0.78351 0.78815 0.79428 0.80149 0.81837 0.83919 0.84466 0.86457 0.87918 0.89298 0.89441 0.89726 0.91336 0.92315 0.92433 0.93219 0.93643 0.94919 0.96509 0.96856 0.97944 0.98383 0.99343 0.99757 0.99966 1.01709 1.02602 1.03426 1.03545 1.05231 1.07474 1.10189 1.11916 1.12326 1.14959 1.16790 1.17172 1.18602 1.19854 1.21767 1.22482 1.25268 1.26249 1.29728 1.31871 1.32237 1.35104 1.35581 1.40319 1.43251 1.45228 1.47194 1.51207 1.53379 1.54287 5.04362 5.06172 5.10353 7.36292 22.26339 22.29550 22.32257 22.48884 22.51598 22.52506 22.54134 22.55793 22.56813 22.58502 22.59598 22.60960 22.61852 22.63980 22.66028 22.67088 22.67991 22.69175 22.74139 22.76016 22.76148 22.78891 31.38610 31.50924 31.55809 41.43448 41.44645 191.60323 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 O O N N N C C 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 0.941900 -0.546279 -0.545414 -0.171720 -0.080646 -0.714950 0.287211 0.151494 -0.583076 0.283854 -0.342153 -0.352621 0.511011 -0.390228 -0.394086 -0.235775 -0.248033 -0.443412 -0.369379 0.275021 -0.212459 -0.221129 -0.239785 -0.058784 -0.334287 -0.357210 -0.235107 -0.214849 0.239126 0.246639 0.292036 0.235603 0.234945 0.220957 0.226903 0.227317 0.231925 0.249397 0.231290 0.231557 0.233696 0.253635 0.262018 0.283055 0.279060 0.327197 0.334534 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 S O O N N N C C C C C C C C C C C C C C C C C C C C C C 0.941900 -0.546279 -0.545414 -0.171720 -0.080646 -0.053219 0.287211 0.151494 -0.097312 0.283854 -0.050117 -0.117017 0.511011 -0.155283 -0.173129 -0.008872 -0.020716 -0.211487 -0.119981 0.275021 0.018831 0.010428 -0.006089 -0.058784 -0.080652 -0.095193 0.047948 0.064212 0.00000 3.42614973e+00 4.70733840e-01 8.33946471e-01 5.01268996e+02 3.01415446e+01 3.24460875e+02 -8.76940821e+00 1.36274078e+01 1.93452355e+02 -14.2525 -5.5673 -4.3809 -1.3992 -0.0010 0.0005 0.0012 8.2212 13.7267 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 -12.6380 6.8314 13.4869 21.7644 26.4548 35.4786 46.7812 73.6164 95.2247 105.2497 129.8053 137.3414 148.7287 175.8694 191.0282 210.5421 230.5821 234.3984 249.1807 262.2236 281.6701 299.6847 328.1180 341.3615 366.9332 400.1072 401.4095 414.5038 422.3711 424.0964 454.2862 456.3534 475.6799 523.2466 536.5096 559.2050 563.1949 571.1272 597.2403 614.7265 617.6766 629.3432 649.0485 695.0646 708.2099 730.0239 750.8151 751.8990 761.4594 766.3010 791.6176 794.8628 802.7304 813.6754 826.7485 840.1186 852.8987 853.9087 855.3776 866.0998 906.8299 909.6052 935.9347 960.6211 971.7103 973.6344 976.4483 977.7367 978.7236 988.6086 990.3202 999.9474 1016.0028 1018.5124 1027.6236 1049.6680 1068.4167 1081.7960 1101.5852 1111.4754 1130.3181 1162.7419 1170.0197 1173.7406 1175.1169 1191.3181 1195.7516 1207.2298 1221.9590 1257.7248 1285.3367 1309.9023 1317.3475 1346.8452 1351.7930 1364.8680 1376.6384 1387.3067 1398.6199 1408.0452 1416.5427 1442.7714 1458.3980 1462.2839 1473.3918 1481.6141 1487.6862 1532.2122 1542.9727 1570.3141 1575.9388 1585.9804 1596.6266 1612.6277 1615.4803 1626.4087 2953.7227 3006.3156 3056.8412 3116.8363 3125.5980 3129.3567 3136.5065 3137.5506 3141.3703 3149.2529 3149.9242 3154.9747 3161.7207 3166.5803 3167.1908 3175.4090 3235.5811 3358.9211 3526.8232 5.1490 5.0844 4.0556 6.0086 4.7664 3.7154 5.9670 5.0427 1.7677 4.9710 6.8300 6.0826 4.8543 5.8151 5.0673 4.2820 4.5759 4.8072 3.4873 2.6840 6.6995 9.0841 2.5398 6.5802 5.4847 3.8981 3.3756 3.0463 3.9093 4.9538 5.2120 3.1779 4.2743 4.2711 3.9762 4.1131 4.5735 5.1779 5.5602 5.7088 6.5984 3.8892 4.9144 4.1624 1.7906 3.2398 2.1798 1.3558 3.8708 3.8800 5.5601 2.6761 3.8518 2.7276 1.4295 1.6144 1.3541 1.5167 1.3629 2.9908 4.1371 1.3801 1.3848 1.3523 1.6728 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