Gaussian 09 GINC-KIMIK2069 CBGUSER 000216106 EM64L-G09RevD.01 22-Nov-2017 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 308.2697999999998 0 1 AuxInfo=1/0/N:14,15,9,10,23,19,20,21,16,17,18,8,7,22,12,13,11,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,21.1/rA:47SOO1NNCCCCCC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s4;s5s7;s4;s4;s3s5s6;s6;s1s6;s9;s10;s12;s12;s13;s16;s17;s18;s1s21;s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s5;s14;s14;s14;s15;s15;s15;s16;s17;s18;s2;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8938.inp" -scrdir="/scratch/" chk=000216106.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 000216106 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 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 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 13 22 6 42 11 7 9 10 8 11 32 11 12 13 8 24 25 26 27 14 28 29 15 30 31 16 17 18 33 34 35 36 37 38 19 39 20 40 21 41 23 43 23 44 22 45 46 47 1.7453 1.7414 1.4436 0.9855 1.2218 1.4966 1.501 1.5016 1.4825 1.3812 1.0202 1.568 1.5199 1.4869 1.5471 1.1131 1.1082 1.118 1.1094 1.5298 1.1131 1.1115 1.5276 1.1138 1.112 1.403 1.3999 1.362 1.096 1.0989 1.0943 1.1028 1.097 1.0941 1.3961 1.0934 1.3983 1.0924 1.4458 1.0891 1.3997 1.0887 1.398 1.0885 1.3607 1.0823 1.0763 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 7 7 9 8 8 11 2 2 2 11 11 12 4 4 4 8 8 24 5 5 5 7 7 26 4 4 4 14 14 28 4 4 4 15 15 30 3 3 5 6 6 16 1 1 6 9 9 9 33 33 34 10 10 10 36 36 37 12 12 19 12 12 20 13 13 21 16 16 23 17 17 23 18 18 22 1 1 21 19 19 20 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 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 22 42 9 10 10 11 32 32 11 12 13 12 13 13 8 24 25 24 25 25 7 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 5 6 6 16 17 17 6 18 18 33 34 35 34 35 35 36 37 38 37 38 38 19 39 39 20 40 40 21 41 41 23 43 43 23 44 44 22 45 45 21 46 46 20 47 47 92.6561 110.7491 111.4682 111.8706 111.5716 120.8256 118.0054 120.3592 107.5665 106.39 109.5755 108.674 112.1769 112.1931 106.2902 112.5017 112.5352 109.6066 110.0552 105.8748 110.974 109.2866 109.1675 109.6096 110.8439 106.86 109.9589 108.2102 112.8316 108.8707 110.081 106.753 110.909 107.5621 112.441 109.0913 109.9635 106.7081 123.1547 122.2584 114.587 119.1246 120.6069 120.2666 118.3549 110.4355 131.1998 112.0171 110.803 111.0714 106.8096 107.9501 107.9934 112.5268 111.2282 111.0228 106.5481 107.3538 107.9104 119.7092 119.8757 120.4149 119.7114 119.7356 120.5528 113.039 124.4171 122.543 120.1444 119.8205 120.035 120.1574 119.7735 120.0688 113.5261 121.3633 125.1105 110.3334 121.0745 128.5913 120.0108 119.954 120.0351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 13 13 42 42 42 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 11 11 11 32 32 32 8 8 32 32 2 2 12 12 13 13 2 2 11 11 13 13 2 2 11 11 12 12 4 4 4 24 24 24 25 25 25 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 6 6 17 17 6 6 16 16 1 1 6 6 12 12 39 39 12 12 40 40 13 13 41 41 16 16 43 43 17 17 44 44 18 18 45 45 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 13 13 22 22 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 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 23 23 23 23 23 23 23 23 22 22 22 22 6 18 21 46 11 12 13 8 24 25 8 24 25 14 28 29 14 28 29 15 30 31 15 30 31 7 26 27 7 26 27 3 6 3 6 3 5 3 5 3 5 16 17 16 17 16 17 1 18 1 18 1 18 5 26 27 5 26 27 5 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 19 39 19 39 20 40 20 40 21 41 21 41 23 43 23 43 23 44 23 44 22 45 22 45 20 47 20 47 19 47 19 47 1 46 1 46 -179.9019 -0.9106 0.8767 -179.4339 82.387 -161.3059 -39.8075 125.4107 -114.625 4.8759 -108.8871 11.0772 130.5782 -160.4916 -41.6941 76.1939 73.6409 -167.5616 -49.6736 66.5644 -174.2158 -57.024 -167.7901 -48.5703 68.6215 -81.2656 39.7278 156.276 88.4654 -150.5412 -33.993 -3.778 176.206 -173.268 6.716 -162.0342 17.9816 83.168 -96.8162 -41.4665 138.5493 -171.0645 9.4373 -55.5026 124.9992 69.1223 -110.3759 -38.9189 142.3375 -158.3166 22.9398 79.019 -99.7246 166.7115 45.9087 -71.808 44.8845 -75.9183 166.365 -71.1655 168.0317 50.315 -69.2812 49.8838 169.9179 172.3277 -68.5072 51.5268 55.6295 174.7945 -65.1715 -62.7177 56.7481 176.9287 178.9855 -61.5488 58.6318 62.2801 -178.2541 -58.0736 -179.6103 0.5528 -0.1103 -179.9472 179.6719 -0.1553 0.1794 -179.6478 0.7138 -179.619 179.5339 -0.7989 0.0048 179.8925 179.8408 -0.2715 -0.1434 -179.9432 179.6824 -0.1174 -0.0567 179.8428 -179.7311 0.1685 0.0309 179.9148 -179.8566 0.0274 0.0388 -179.8451 179.8379 -0.046 -0.6296 179.7107 179.4752 -0.1844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 282 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= 18145 NPrTT= 90654 LenC2= 15441 LenP2D= 47233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 8.76D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00105 0.00263 0.00323 0.00397 0.00415 0.00545 0.00569 0.00710 0.00902 0.01013 0.01271 0.01413 0.01477 0.01653 0.01716 0.01867 0.02032 0.02072 0.02092 0.02096 0.02104 0.02110 0.02114 0.02118 0.02122 0.02175 0.02290 0.02571 0.03611 0.04113 0.04176 0.04443 0.04855 0.05244 0.05369 0.05427 0.05467 0.05502 0.05639 0.05700 0.05792 0.06641 0.08906 0.08980 0.09269 0.09350 0.09424 0.10042 0.12394 0.12677 0.12922 0.13028 0.13857 0.15595 0.15856 0.15954 0.15976 0.15998 0.16000 0.16000 0.16001 0.16003 0.16007 0.16028 0.16036 0.16067 0.16259 0.16384 0.18143 0.19793 0.20570 0.20786 0.21248 0.21982 0.22024 0.22060 0.22194 0.22615 0.23128 0.23723 0.24115 0.25027 0.25421 0.25726 0.26283 0.27729 0.28307 0.28675 0.29565 0.29841 0.30471 0.31510 0.31928 0.32084 0.32185 0.32322 0.32371 0.32504 0.32568 0.32775 0.33001 0.33352 0.33528 0.33747 0.33886 0.34066 0.34271 0.34347 0.34452 0.34503 0.34586 0.34823 0.34961 0.34965 0.34985 0.35075 0.35738 0.36278 0.36534 0.37398 0.39278 0.40578 0.41749 0.42342 0.44401 0.45590 0.45859 0.46126 0.47525 0.48897 0.49173 0.50480 0.56339 0.87008 RFO step: Lambda=-1.66712666D-08. 1 2 0.00106022 0.00000053 0.00000023 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 3.44535 3.38546 2.82410 1.87354 2.40270 2.80318 2.80833 2.80842 2.78311 2.58718 1.93697 2.97656 2.91747 2.85927 2.93565 2.09537 2.09520 2.08386 2.08602 2.91346 2.09083 2.11838 2.91230 2.08816 2.11859 2.67881 2.67255 2.62203 2.08739 2.08671 2.09017 2.08830 2.08805 2.09030 2.66662 2.06992 2.67192 2.06534 2.72650 2.06235 2.67449 2.07073 2.67036 2.07120 2.61711 2.06465 2.05751 2.07109 1.57197 1.87619 1.99189 1.98022 1.98810 2.12251 2.13131 2.02744 1.89393 1.86857 1.90718 1.87659 1.94323 1.97141 1.93744 1.94092 1.93181 1.88562 1.90497 1.86076 1.96033 1.89720 1.90367 1.89306 1.91994 1.88816 1.97952 1.87260 1.95058 1.88874 1.90791 1.85925 1.97575 1.88187 1.93693 1.89627 1.90606 1.86299 2.16372 2.13967 1.97889 2.07973 2.11295 2.09041 2.06374 1.93007 2.28936 1.95851 1.92079 1.92304 1.88617 1.87500 1.89869 1.95793 1.92427 1.91850 1.89015 1.87912 1.89210 2.09500 2.08515 2.10301 2.09403 2.07904 2.10996 1.98806 2.12603 2.16846 2.09939 2.08860 2.09519 2.10031 2.08791 2.09496 1.98114 2.15360 2.14844 1.95337 2.07540 2.25442 2.08720 2.09769 2.09829 3.12050 -0.01579 0.01445 -3.12833 1.68622 -2.57628 -0.43568 2.05955 -2.12371 -0.05873 -1.90718 0.19275 2.25773 -2.73824 -0.65348 1.37855 1.23224 -2.96618 -0.93414 1.11437 -3.07066 -1.03608 -2.85053 -0.75238 1.28220 -1.36641 0.72845 2.78360 1.70612 -2.48220 -0.42705 -0.05584 3.04090 -3.13227 -0.03553 -2.92252 0.26322 1.34518 -1.75226 -0.82288 2.36287 3.09997 -0.05650 -1.15102 1.97570 0.99986 -2.15660 -1.01927 2.11573 -3.11108 0.02392 1.05861 -2.08958 3.06700 0.96973 -1.09226 0.93457 -1.16270 3.05849 -1.08224 3.10368 1.04168 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-0.00086 -0.00090 -0.00008 -0.00005 -0.00008 -0.00031 -0.00028 -0.00031 -0.00005 -0.00021 0.00017 0.00001 -0.00024 -0.00008 -0.00031 -0.00015 -0.00024 -0.00009 -0.00011 -0.00025 -0.00009 -0.00023 -0.00019 -0.00033 0.00064 0.00094 0.00064 0.00093 0.00077 0.00107 -0.00005 -0.00003 -0.00005 -0.00016 -0.00015 -0.00017 -0.00026 -0.00025 -0.00027 -0.00082 -0.00074 -0.00081 -0.00076 -0.00068 -0.00075 -0.00083 -0.00075 -0.00082 -0.00026 -0.00010 -0.00022 -0.00027 -0.00011 -0.00023 -0.00030 -0.00014 -0.00026 -0.00012 -0.00012 0.00002 0.00002 0.00011 0.00019 -0.00003 0.00005 -0.00012 -0.00008 -0.00040 -0.00036 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00006 -0.00005 -0.00003 -0.00001 -0.00007 -0.00005 -0.00001 0.00002 0.00001 0.00003 0.00000 -0.00003 -0.00001 -0.00004 0.00017 0.00000 0.00015 -0.00002 3.44535 3.38546 2.82406 1.87357 2.40271 2.80328 2.80841 2.80853 2.78312 2.58717 1.93699 2.97662 2.91747 2.85928 2.93562 2.09540 2.09516 2.08385 2.08600 2.91345 2.09082 2.11839 2.91228 2.08814 2.11862 2.67879 2.67257 2.62202 2.08738 2.08671 2.09017 2.08829 2.08806 2.09030 2.66661 2.06992 2.67191 2.06534 2.72650 2.06235 2.67448 2.07073 2.67036 2.07120 2.61711 2.06465 2.05751 2.07109 1.57196 1.87617 1.99176 1.98012 1.98786 2.12255 2.13131 2.02740 1.89395 1.86866 1.90719 1.87649 1.94320 1.97143 1.93742 1.94100 1.93165 1.88566 1.90497 1.86083 1.96030 1.89718 1.90368 1.89311 1.91995 1.88815 1.97951 1.87256 1.95056 1.88873 1.90795 1.85930 1.97588 1.88183 1.93683 1.89625 1.90605 1.86303 2.16377 2.13967 1.97883 2.07974 2.11295 2.09040 2.06375 1.93009 2.28933 1.95858 1.92072 1.92302 1.88623 1.87497 1.89868 1.95799 1.92428 1.91841 1.89024 1.87911 1.89205 2.09500 2.08517 2.10299 2.09403 2.07905 2.10994 1.98804 2.12603 2.16847 2.09940 2.08860 2.09519 2.10031 2.08791 2.09496 1.98115 2.15358 2.14845 1.95337 2.07544 2.25438 2.08720 2.09769 2.09830 3.12091 -0.01561 0.01425 -3.12838 1.68578 -2.57678 -0.43609 2.06109 -2.12207 -0.05706 -1.90623 0.19380 2.25880 -2.73902 -0.65430 1.37776 1.23199 -2.96647 -0.93442 1.11402 -3.07099 -1.03644 -2.85142 -0.75324 1.28130 -1.36650 0.72840 2.78352 1.70581 -2.48248 -0.42737 -0.05589 3.04069 -3.13210 -0.03552 -2.92276 0.26314 1.34488 -1.75241 -0.82312 2.36278 3.09985 -0.05675 -1.15112 1.97547 0.99967 -2.15693 -1.01863 2.11667 -3.11045 0.02485 1.05938 -2.08851 3.06695 0.96970 -1.09232 0.93441 -1.16285 3.05833 -1.08250 3.10343 1.04142 -1.14547 0.95562 3.04929 3.06226 -1.11983 0.97384 1.04392 -3.13817 -1.04451 -1.06715 1.04110 3.12590 3.12610 -1.04884 1.03596 1.10020 -3.07473 -0.98994 3.13295 -0.00039 0.00616 -3.12718 -3.13467 0.02583 -0.00817 -3.13086 0.01346 -3.09116 -3.12220 0.05635 -0.00113 3.13875 3.13213 -0.01117 0.00518 -3.13374 3.12752 -0.01140 -0.00277 -3.14125 3.10083 -0.03765 -0.00189 3.13806 3.14142 -0.00182 -0.00013 -3.14008 3.13878 -0.00118 -0.00959 3.13318 3.12890 -0.01152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.005363 0.001060 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.847653e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 13 22 6 42 11 7 9 10 8 11 32 11 12 13 8 24 25 26 27 14 28 29 15 30 31 16 17 18 33 34 35 36 37 38 19 39 20 40 21 41 23 43 23 44 22 45 46 47 1.8232 1.7915 1.4945 0.9914 1.2715 1.4834 1.4861 1.4862 1.4728 1.3691 1.025 1.5751 1.5439 1.5131 1.5535 1.1088 1.1087 1.1027 1.1039 1.5417 1.1064 1.121 1.5411 1.105 1.1211 1.4176 1.4143 1.3875 1.1046 1.1042 1.1061 1.1051 1.1049 1.1061 1.4111 1.0954 1.4139 1.0929 1.4428 1.0913 1.4153 1.0958 1.4131 1.096 1.3849 1.0926 1.0888 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 6 7 7 9 8 8 11 2 2 2 11 11 12 4 4 4 8 8 24 5 5 5 7 7 26 4 4 4 14 14 28 4 4 4 15 15 30 3 3 5 6 6 16 1 1 6 9 9 9 33 33 34 10 10 10 36 36 37 12 12 19 12 12 20 13 13 21 16 16 23 17 17 23 18 18 22 1 1 21 19 19 20 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 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 22 42 9 10 10 11 32 32 11 12 13 12 13 13 8 24 25 24 25 25 7 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 5 6 6 16 17 17 6 18 18 33 34 35 34 35 35 36 37 38 37 38 38 19 39 39 20 40 40 21 41 41 23 43 43 23 44 44 22 45 45 21 46 46 20 47 47 90.0673 107.4976 114.1269 113.458 113.9096 121.611 122.1153 116.1639 108.5143 107.0611 109.2735 107.5205 111.3391 112.9533 111.0073 111.2065 110.6845 108.0379 109.1469 106.6138 112.3184 108.7018 109.0724 108.4641 110.0044 108.1836 113.4183 107.2919 111.76 108.2167 109.3153 106.5272 113.202 107.8235 110.978 108.6482 109.2093 106.7417 123.9719 122.5938 113.3821 119.1595 121.0632 119.7718 118.2434 110.5851 131.1705 112.2145 110.0529 110.1822 108.0695 107.4295 108.7867 112.1812 110.2527 109.922 108.2974 107.6656 108.4095 120.0344 119.4703 120.4937 119.9791 119.1204 120.8916 113.9073 121.8123 124.2437 120.2862 119.6681 120.0456 120.3391 119.6285 120.0322 113.5111 123.3922 123.0965 111.9197 118.9116 129.1687 119.588 120.1885 120.2234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 13 13 42 42 42 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 11 11 11 32 32 32 8 8 32 32 2 2 12 12 13 13 2 2 11 11 13 13 2 2 11 11 12 12 4 4 4 24 24 24 25 25 25 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 6 6 17 17 6 6 16 16 1 1 6 6 12 12 39 39 12 12 40 40 13 13 41 41 16 16 43 43 17 17 44 44 18 18 45 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 13 13 22 22 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 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 23 23 23 23 23 23 23 23 22 22 22 6 18 21 46 11 12 13 8 24 25 8 24 25 14 28 29 14 28 29 15 30 31 15 30 31 7 26 27 7 26 27 3 6 3 6 3 5 3 5 3 5 16 17 16 17 16 17 1 18 1 18 1 18 5 26 27 5 26 27 5 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 19 39 19 39 20 40 20 40 21 41 21 41 23 43 23 43 23 44 23 44 22 45 22 45 20 47 20 47 19 47 19 47 1 46 1 178.7913 -0.9049 0.828 -179.2403 96.6136 -147.6099 -24.9624 118.0036 -121.6795 -3.3648 -109.2734 11.0435 129.3582 -156.8899 -37.4418 78.9853 70.6024 -169.9495 -53.5224 63.8488 -175.936 -59.363 -163.3235 -43.1083 73.4646 -78.2896 41.737 159.4883 97.7536 -142.2197 -24.4684 -3.1994 174.2307 -179.4658 -2.0358 -167.4481 15.0816 77.0734 -100.3969 -47.1475 135.3822 177.6149 -3.2371 -65.9489 113.1991 57.2879 -123.5641 -58.3999 121.2223 -178.2519 1.3703 60.6538 -119.7241 175.726 55.5614 -62.5821 53.547 -66.6176 175.2388 -62.0077 177.8277 59.6841 -65.584 54.7957 174.7578 175.4981 -64.1222 55.8399 59.8595 -179.7608 -59.7987 -61.1285 59.6565 179.1134 179.1274 -60.0877 59.3693 63.0537 -176.1613 -56.7044 179.5113 -0.0159 0.3521 -179.1751 -179.6094 1.4693 -0.4666 -179.3878 0.7784 -177.106 -178.8661 3.2496 -0.0647 179.8382 179.4575 -0.6395 0.2955 -179.552 179.1973 -0.6502 -0.1569 -179.9796 177.6682 -2.1545 -0.1079 179.7967 179.9895 -0.1059 -0.0074 -179.9119 179.8394 -0.0651 -0.559 179.5181 179.2644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2697999999998 AuxInfo=1/0/N:14,15,9,10,23,19,20,21,16,17,18,8,7,22,12,13,11,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,21.1/rA:47SOO1NNCCCCCC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s4;s5s7;s4;s4;s3s5s6;s6;s1s6;s9;s10;s12;s12;s13;s16;s17;s18;s1s21;s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s5;s14;s14;s14;s15;s15;s15;s16;s17;s18;s2;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.965704 0.000000 4.664588 3.566521 0.000000 8.563456 6.321543 4.278142 0.000000 5.037839 2.613670 2.290451 3.753470 0.000000 2.778855 1.443555 2.448769 5.894983 2.483636 0.000000 7.307448 4.947194 3.373118 1.496598 2.496703 4.572295 0.000000 6.424219 4.082929 2.821187 2.435635 1.482549 3.883137 1.547114 0.000000 9.770580 7.310668 5.677281 1.500993 4.836124 7.044702 2.477311 3.565144 0.000000 8.891556 7.022417 4.303522 1.501575 4.553622 6.306709 2.483705 3.418553 2.482948 0.000000 4.131190 2.430807 1.221788 4.436622 1.381166 1.568011 3.240862 2.490804 5.690448 4.831261 0.000000 3.444948 2.373196 3.180148 6.216795 3.315591 1.519875 4.819326 4.598907 7.222510 6.524853 2.508942 0.000000 1.745294 2.394402 2.927029 6.950446 3.657460 1.486931 5.764196 4.942402 8.223509 7.184808 2.535700 2.495653 0.000000 10.952168 8.553131 6.725893 2.482098 5.998380 8.295369 3.793721 4.587640 1.529785 3.085184 6.855541 8.607599 9.376650 0.000000 8.090610 6.627474 3.433853 2.495140 4.309016 5.747257 3.028386 3.379100 3.825123 1.527645 4.252645 6.164337 6.352788 4.326748 0.000000 4.268523 3.685948 3.149967 6.174016 3.991830 2.520772 4.923944 5.003360 7.216014 6.167870 2.993730 1.403037 3.136388 8.584276 5.761242 0.000000 3.916685 2.654592 4.480291 6.987999 4.071418 2.536954 5.516111 5.379111 7.791600 7.462172 3.631751 1.399856 3.508578 9.244201 7.302694 2.430632 0.000000 2.561446 3.651125 2.886016 7.137254 4.301743 2.594980 6.153454 5.332611 8.527349 7.136946 3.045333 3.502645 1.361993 9.557195 6.068834 3.684692 4.688875 0.000000 5.292869 4.785453 4.435902 6.909403 5.139539 3.806410 5.694405 6.054809 7.776693 6.827117 4.300565 2.420607 4.416377 9.198535 6.611799 1.396147 2.800530 4.959590 0.000000 5.016462 4.048935 5.459496 7.643112 5.202143 3.818553 6.211867 6.368316 8.311405 8.011995 4.766375 2.419712 4.689022 9.814974 7.987069 2.800049 1.398264 5.744558 2.423008 0.000000 2.555525 4.628631 4.309760 8.544777 5.650601 3.801436 7.587632 6.701460 9.949397 8.509693 4.453599 4.617208 2.342366 10.940305 7.361197 4.806164 5.635277 1.445804 5.943072 6.631450 0.000000 1.741433 4.460655 5.142305 9.317300 6.068016 3.962680 8.222828 7.292443 10.651930 9.437819 4.987025 4.695405 2.521969 11.720514 8.403114 5.144436 5.422238 2.347823 6.182835 6.417242 1.360662 0.000000 5.612587 4.931338 5.442899 7.608683 5.655865 4.314178 6.292978 6.665623 8.305605 7.725495 5.037981 2.794405 5.058692 9.794742 7.682254 2.423038 2.423546 5.858224 1.399704 1.397992 6.765365 6.752743 0.000000 6.904199 4.812061 2.866858 2.180378 2.639665 4.163310 1.113150 2.188251 3.211933 2.519297 2.913482 4.179881 5.310318 4.549555 2.853568 4.034826 4.984484 5.643206 4.736156 5.564771 7.087953 7.764782 5.456783 0.000000 7.617172 5.014456 4.170513 2.176943 2.847865 4.867792 1.108171 2.190314 2.500758 3.316444 3.777193 4.936388 6.209923 3.959771 4.088677 5.174824 5.358205 6.794018 5.786044 5.949664 8.221488 8.716366 6.147582 1.772566 0.000000 6.540386 4.595355 2.576007 2.559870 2.131384 4.191846 2.191912 1.118002 3.913023 3.186491 2.673291 5.063736 4.971653 4.676490 2.732355 5.318228 6.038352 5.077310 6.458924 7.062533 6.398006 7.152692 7.247368 2.634820 3.104598 0.000000 6.988909 4.468963 3.836615 2.790333 2.123375 4.590207 2.201303 1.109388 3.586340 4.041965 3.362454 5.384173 5.654581 4.439834 4.174341 5.952993 5.995687 6.125747 6.985189 7.021967 7.429008 7.925546 7.465881 3.106218 2.484212 1.788890 0.000000 9.625048 6.971603 5.901524 2.129827 4.630946 6.921981 2.569449 3.464098 1.113087 3.422853 5.682445 7.121136 8.189422 2.163488 4.620580 7.310919 7.530501 8.649370 7.882071 8.085008 10.064833 10.643833 8.251689 3.479081 2.197907 4.056248 3.225384 0.000000 10.142114 7.722947 6.058732 2.187041 5.373721 7.372872 2.908391 4.268985 1.111504 2.705538 6.103923 7.325563 8.592422 2.177915 4.190145 7.176448 7.829612 8.917048 7.545518 8.166506 10.356476 11.055577 8.032968 3.337578 2.772766 4.677747 4.447467 1.785397 0.000000 9.940605 8.068768 5.323885 2.122429 5.545860 7.385997 3.424657 4.292771 2.612331 1.113843 5.884554 7.638089 8.227869 2.639083 2.165044 7.264374 8.566777 8.114156 7.889427 9.099023 9.454402 10.428175 8.789284 3.601521 4.149978 3.978240 4.741992 3.680776 2.829982 0.000000 8.995720 7.180139 4.511041 2.183153 4.888190 6.377325 2.756733 3.975674 2.845877 1.112026 5.033639 6.335119 7.303588 3.668939 2.174926 5.808584 7.213582 7.301961 6.263923 7.580737 8.687040 9.589388 7.148200 2.431765 3.403583 3.925399 4.703585 3.765611 2.624309 1.785902 0.000000 5.016044 2.208600 3.192005 4.359490 1.020205 2.610227 3.025827 2.158512 5.216906 5.328818 2.091120 3.326145 3.908527 6.431098 5.251486 4.266548 3.736639 4.800835 5.308920 4.895289 6.066695 6.269952 5.574650 3.264399 3.010804 3.002176 2.398703 4.804386 5.726918 6.301771 5.607390 0.000000 11.359170 9.132812 6.926168 2.832968 6.547355 8.718588 4.273270 5.141441 2.190522 2.866734 7.234585 8.991679 9.716631 1.095951 4.087511 8.808778 9.727328 9.766895 9.385253 10.249252 11.133838 12.009683 10.090018 4.834521 4.605787 5.058816 5.169265 3.091240 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1.108821 2.170148 3.254295 2.508341 2.933264 4.259574 5.367630 4.605981 2.844819 4.332460 4.878643 5.717455 5.009284 5.490118 7.141952 7.826591 5.552846 0.000000 7.558208 4.859507 4.057711 2.142793 2.783234 4.699775 1.108733 2.184595 2.503848 3.288209 3.648384 4.741296 6.075397 3.983839 4.104869 5.225877 4.907239 6.672850 5.811312 5.529998 8.106476 8.628211 5.955211 1.778141 0.000000 6.746638 4.614231 2.620422 2.701891 2.103933 4.185240 2.171272 1.102734 4.008377 3.314648 2.665437 5.051726 4.978325 4.847471 2.889148 5.461833 5.881566 4.968658 6.572757 6.927669 6.343187 7.234331 7.236434 2.524908 3.084980 0.000000 7.212059 4.437883 3.884839 2.781453 2.109507 4.560017 2.192056 1.103872 3.515029 4.017246 3.351768 5.365851 5.634148 4.372524 4.202045 6.113691 5.801951 5.960100 7.127900 6.866089 7.327511 7.996615 7.468317 3.088746 2.518357 1.787258 0.000000 9.586518 6.707815 5.893906 2.100034 4.505390 6.738499 2.557447 3.414341 1.106418 3.410527 5.578853 6.920531 8.062436 2.160471 4.622554 7.418569 7.004784 8.538876 7.961946 7.581709 9.972923 10.585195 8.042792 3.498824 2.202499 4.083858 3.118705 0.000000 10.204790 7.618996 6.167652 2.168024 5.371660 7.348264 2.944197 4.299852 1.120999 2.741898 6.140017 7.266143 8.642965 2.185616 4.245683 7.442404 7.419056 9.058831 7.766222 7.746565 10.497765 11.160631 7.917158 3.426417 2.763880 4.779441 4.399729 1.785064 0.000000 10.307453 8.216398 5.625860 2.105943 5.658861 7.603030 3.412593 4.358761 2.598924 1.105005 6.106547 7.817188 8.544730 2.686980 2.164520 7.726609 8.448049 8.517820 8.284705 8.962670 9.876672 10.830577 8.889579 3.583580 4.110035 4.136400 4.697477 3.655537 2.833893 0.000000 9.255478 7.348285 4.713265 2.158364 5.014687 6.581273 2.763385 4.039879 2.886395 1.121112 5.225250 6.513741 7.578240 3.751854 2.183778 6.261654 7.119955 7.692413 6.659077 7.472611 9.058758 9.898060 7.260455 2.442281 3.368282 4.010457 4.692841 3.785229 2.695704 1.786516 0.000000 5.084575 2.068407 3.210415 4.466300 1.025002 2.502360 3.155198 2.196524 5.239108 5.505526 2.040234 3.342683 3.764726 6.444739 5.522525 4.436694 3.658278 4.537054 5.510015 4.909112 5.846765 6.185926 5.712895 3.468178 3.093204 2.983451 2.418688 4.728958 5.788955 6.440913 5.807885 0.000000 11.646148 9.139090 7.201641 2.873152 6.603379 8.832209 4.314741 5.204471 2.210163 2.926431 7.393312 9.076318 9.928815 1.104598 4.129438 9.218366 9.467725 10.042519 9.742717 9.981421 11.440400 12.320849 10.115707 4.897882 4.630886 5.239832 5.105422 3.099550 2.551090 2.132512 3.494238 7.161908 0.000000 11.028939 8.325848 6.884096 2.758594 5.847117 8.255336 3.994002 4.426262 2.182613 3.497814 6.854787 8.730024 9.346139 1.104239 4.439534 9.124157 9.083767 9.489874 9.830009 9.795779 10.873557 11.717318 10.152698 4.878653 4.268073 4.531890 3.989402 2.522853 3.104712 3.096819 4.335243 6.270617 1.787774 0.000000 11.922884 9.110421 7.871349 3.475217 6.765958 9.072056 4.629071 5.467873 2.185638 4.142568 7.779179 9.280986 10.313131 1.106071 5.457509 9.635012 9.427947 10.622257 10.117052 9.923462 12.046939 12.790688 10.259450 5.431732 4.556183 5.805853 5.100300 2.471108 2.520914 3.666526 4.602619 7.086054 1.781978 1.797056 0.000000 7.577239 6.110661 2.799239 2.834474 3.819933 5.160196 2.789793 3.054978 4.278523 2.209568 3.667897 5.554746 5.788142 5.086072 1.105080 5.333378 6.561161 5.566600 6.185864 7.271415 6.869258 7.886491 7.109826 2.318400 3.850127 2.429096 3.953450 4.877345 4.649736 3.103165 2.569428 4.824098 4.999814 5.130240 6.136987 0.000000 8.884005 7.177546 4.210300 2.793820 4.680201 6.459812 3.450341 3.510721 4.071695 2.185151 4.892319 7.072118 7.061312 4.335042 1.104947 7.024806 8.009583 6.723685 7.927794 8.813227 7.980321 9.088741 8.780729 3.515735 4.520509 2.699086 3.999805 4.767823 4.702672 2.504556 3.104983 5.612740 4.128742 4.124578 5.441053 1.791315 0.000000 9.262946 7.892002 4.521007 3.472129 5.546253 6.923107 4.055669 4.584961 4.650349 2.181812 5.450295 7.215357 7.489296 5.052396 1.106137 6.827068 8.191314 7.145926 7.500792 8.760638 8.355747 9.450463 8.450119 3.677272 5.053907 3.931663 5.306973 5.531501 4.886886 2.495444 2.494677 6.529035 4.583874 5.195026 6.098742 1.785111 1.793437 0.000000 3.955643 4.170085 2.676496 6.398750 4.225146 2.737270 5.184773 5.130036 7.548218 6.386402 2.981974 2.176488 2.910845 8.904087 5.881331 1.095354 3.438908 3.334241 2.181677 3.919978 4.295375 4.629207 3.446364 4.307234 5.496127 5.191649 6.142560 7.628812 7.597649 7.471831 6.076796 4.707906 9.131131 9.076965 9.731845 4.812420 6.519943 6.252458 0.000000 4.166494 2.290134 4.846866 6.897816 3.899637 2.767413 5.430697 5.180506 7.461190 7.732205 3.795248 2.167717 3.906427 8.907647 7.875340 3.434779 1.092929 5.255625 3.918916 2.186422 6.205330 5.875391 3.447344 5.255389 4.968878 5.958977 5.596000 6.922996 7.578557 8.762673 7.583609 3.328066 9.591960 9.024105 9.387501 7.011432 8.301664 8.692967 4.333321 0.000000 3.703370 4.036755 2.370444 6.579162 3.865562 2.966986 5.587679 4.659191 7.955348 6.691096 2.753581 4.066631 2.170874 8.977174 5.678841 4.142760 5.395879 1.091348 5.505123 6.500339 2.246065 3.394865 6.551828 5.150571 6.251295 4.217573 5.441289 7.998265 8.455830 7.656605 6.943602 4.439940 9.241551 8.736968 9.941984 4.664899 5.738950 6.181567 3.418643 5.725085 0.000000 3.010891 0.991437 4.055504 6.903797 3.097875 2.026646 5.569896 4.490190 7.801206 7.746670 2.950726 3.235979 2.395503 8.982881 7.422915 4.472365 3.618986 3.384685 5.662583 5.019149 4.248136 4.172082 5.893138 5.595230 5.588866 4.881751 4.754360 7.313144 8.322947 8.737441 7.997164 2.585349 9.656945 8.731204 9.654199 6.527854 7.469408 8.307404 4.714215 3.153247 3.878327 0.000000 5.616019 5.880027 4.907431 7.574884 6.081358 4.726903 6.435897 6.868511 8.446495 7.452021 5.103300 3.441111 5.121839 9.892502 7.294061 2.173179 3.921889 5.740645 1.095781 3.438792 6.487823 6.509159 2.180990 5.465001 6.465932 7.126806 7.855863 8.557037 8.163230 8.475470 6.793361 6.419861 10.061255 10.312964 10.575741 6.376766 8.160036 7.503855 2.509363 5.014665 5.917460 6.609750 0.000000 5.780005 4.738297 6.361341 7.993296 5.858057 4.749885 6.628470 6.902466 8.357428 8.627715 5.620047 3.439653 5.756874 9.884753 8.978170 3.920698 2.175483 7.044529 3.439283 1.096032 7.897815 7.462613 2.179088 6.234309 6.013246 7.702596 7.430907 7.921328 8.132437 9.626437 8.162704 5.485287 10.471368 10.256926 10.246726 8.164887 9.642380 9.631824 5.015994 2.516964 7.500688 5.608838 4.347173 0.000000 3.696791 5.656109 4.970873 9.233934 6.324353 4.829888 8.231628 7.248129 10.610388 9.291197 5.224538 5.764322 3.398346 11.609379 8.173422 5.746163 6.977199 2.238419 6.939798 7.987658 1.092566 2.182696 7.976823 7.766926 8.838191 6.805811 7.932265 10.620767 11.107070 10.230292 9.511411 6.684467 11.859354 11.316258 12.578598 7.184522 8.178620 8.531854 5.037877 7.273966 2.658468 5.204660 7.224893 8.944151 0.000000 2.506194 5.515666 6.304550 10.605348 7.175265 5.053014 9.361493 8.430065 11.833992 10.877064 6.128205 5.661012 3.618015 13.011624 10.007850 5.851442 6.491195 3.421881 6.811361 7.366916 2.237906 1.088788 7.514700 8.905204 9.693201 8.307533 9.047408 11.655738 12.240061 11.908276 10.966279 7.199963 13.408012 12.791837 13.872248 8.944061 10.136441 10.477972 5.550592 6.672150 4.411169 5.040861 7.232085 8.141402 2.670165 0.000000 6.366227 6.098591 6.389865 8.301547 6.730693 5.474029 7.071706 7.610969 8.821678 8.510097 6.122159 3.930359 6.219023 10.350167 8.735009 3.444240 3.445869 7.234586 2.182684 2.181091 8.012568 7.722557 1.095975 6.330902 6.695423 8.190418 8.399345 8.691305 8.418288 9.503511 7.813229 6.727497 10.696587 10.855191 10.817908 7.906062 9.587763 9.123344 4.352756 4.355400 7.578666 6.957846 2.515032 2.513328 8.925936 8.377749 0.000000 0.3660903 0.1226084 0.1072515 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= 272 272 272 272 273 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 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= 18145 NPrTT= 90654 LenC2= 15321 LenP2D= 46753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 8.53D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 271 271 271 271 271 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1356.38532750816 -1356.37122432908 0.014103179085 -1356.75847474330 -0.387250414218 -1356.73425722359 0.024217519705 -1356.91110853844 -0.176851314850 -1356.93470781409 -0.023599275646 -1356.93624275251 -0.001534938423 -1356.93648222908 -0.000239476571 -1356.93650280936 -0.000020580279 -1356.93652327666 -0.000020467300 -1356.93652576178 -0.000002485118 -1356.93652455560 0.000001206178 -1356.93652724356 -0.000002687964 -1356.93652734187 -0.000000098310 -1356.93652734898 -0.000000007108 -1356.93652734928 -0.000000000298 -1356.93652734935 -0.000000000068 -1356.93652734936 -0.000000000007 -1356.93652735 18 1.352044332346e+03 -7.365325439768e+03 2.563729366677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 402653184 MDV= 402484443 LenX= 402484443 LenY= 402402206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.96037025e-01 -5.76889081e-02 -6.32834027e-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 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 1 1 1 1 0.030510866 -0.012769267 -0.036973054 0.004996319 -0.001546270 -0.025916441 -0.022539359 0.009287644 0.062827230 -0.003879747 -0.022860964 -0.002622916 -0.004667033 0.002990887 -0.001824730 -0.014470203 0.000569270 -0.003824428 -0.000879673 0.009913015 0.004909968 0.009228041 0.003200422 0.004125377 0.002402433 0.010263261 -0.002330865 -0.007095949 0.010073989 -0.004477304 0.015554792 -0.006472653 -0.055957738 -0.001885949 0.001953361 0.001157149 -0.014109572 -0.000137495 0.002707772 -0.003008221 0.001498293 -0.001011376 0.007020406 0.000225169 0.001263068 -0.002924527 0.005316006 0.007490677 0.002914217 0.003323973 -0.010830859 -0.001173293 0.014826477 0.026488693 -0.002221802 -0.003645154 0.008272171 0.003194972 -0.005112863 -0.005812200 -0.021842449 0.001627116 0.015636806 0.011387665 0.004705954 0.003521143 0.001143171 -0.011308213 0.001403266 -0.001292240 0.002849847 -0.000200593 -0.003010795 0.001314000 0.000093054 0.002266082 -0.009144136 -0.006319040 0.001057974 -0.002521457 0.002096922 0.000041656 0.001041993 0.004388136 0.000475204 -0.004078935 0.001733307 0.005178375 -0.001072082 -0.001313940 0.001345969 -0.004505233 -0.001268999 0.007454569 0.000504487 0.000915905 -0.003099523 -0.001612741 0.004647383 0.002892177 0.002752775 -0.001955356 -0.005855439 -0.003455992 -0.003977917 0.000561488 -0.001237301 0.000413375 -0.003559042 0.004598917 -0.001588734 -0.002065285 -0.001626037 0.007700554 -0.000315740 0.000861435 0.000883806 -0.000582171 0.000861965 0.000405555 -0.001454035 -0.001705168 -0.001912681 0.000305517 0.004150449 0.001595384 -0.001114102 -0.002008355 0.004203926 0.001783472 -0.002903354 -0.003679174 0.002888700 0.004261997 0.005532204 0.007900334 0.001890371 -0.001311698 0.000541750 -0.005139404 0.000697214 0.062827230 0.010590442 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1356.95529229796 -1356.95529702903 -0.000004731065 -1356.95529700954 0.000000019494 -1356.95529705499 -0.000000045454 -1356.95529705727 -0.000000002283 -1356.95529705876 -0.000000001491 -1356.95529705884 -0.000000000075 -1356.95529705883 0.000000000010 -1356.95529706 8 1.351029062741e+03 -7.304621165869e+03 2.534001714634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 402653184 MDV= 402484443 LenX= 402484443 LenY= 402402206 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.120065 -18.785084 -18.734894 -14.024605 -13.978951 -10.001117 -9.994259 -9.943200 -9.933928 -9.925807 -9.917123 -9.915439 -9.914808 -9.912899 -9.912227 -9.908918 -9.902738 -9.902347 -9.901751 -9.899700 -9.899164 -9.878818 -9.868319 -7.721476 -5.743336 -5.738505 -5.733235 -0.961039 -0.940460 -0.844735 -0.824574 -0.808530 -0.775173 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1.312776 1.343728 1.358775 1.366977 1.392396 1.457711 1.500087 1.525820 1.545333 1.761765 1.800973 5.101207 5.121488 5.244292 7.450769 22.300237 22.396688 22.496211 22.502875 22.514989 22.541632 22.564308 22.566970 22.578503 22.611277 22.636986 22.654244 22.660821 22.666532 22.693145 22.711002 22.742555 22.786793 31.507443 31.546281 41.541953 41.596723 191.715795 121.095910 29.117434 29.117127 22.044874 22.049775 15.956013 15.958056 15.954319 15.955601 15.958040 15.954196 15.959516 15.956119 15.958180 15.954634 15.959297 15.955987 15.955960 15.955858 15.954637 15.954336 15.957106 15.956722 18.392279 17.454283 17.460531 17.470118 2.371392 2.573806 2.074590 1.779099 1.725131 1.519171 1.675929 1.469663 1.504988 1.937310 1.628323 1.676639 1.533673 1.678666 1.549198 1.389311 1.460726 1.535378 1.607741 1.435720 1.623445 1.334591 1.562654 1.230346 1.233707 1.260211 1.153365 1.254920 1.393527 1.525687 1.153747 1.331887 1.269227 1.261581 1.334522 1.256501 1.341768 1.332496 1.781511 1.500725 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495.302545 1.351029062741D+03 PT11228.200S 2017-11-23T00:37:24.000+01:00 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 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 H H H H 0.310853 -0.475267 -0.254473 -0.092852 -0.349268 -0.034213 -0.363817 -0.411956 -0.324811 -0.322392 0.178998 0.414779 -0.223431 -0.694325 -0.731005 -0.388118 -0.386674 -0.294472 -0.236250 -0.223087 -0.152661 -0.536337 -0.246757 0.242287 0.206752 0.269123 0.224218 0.202097 0.186052 0.202134 0.185743 0.331843 0.213768 0.231451 0.210845 0.280253 0.215703 0.205426 0.265799 0.284205 0.307802 0.359579 0.230108 0.229107 0.249731 0.273039 0.230474 0.00000 -10.00112 -9.99426 -9.94320 -9.93393 -9.92581 -9.91712 -9.91544 -9.91481 -9.91290 -9.91223 -9.90892 -9.90274 -9.90235 -9.90175 -9.89970 -9.89916 -9.87882 -9.86832 -7.72148 -5.74334 -5.73851 -5.73324 -0.96104 -0.94046 -0.84474 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0.74107 1.22731 0.97836 1.00674 1.09431 0.85282 1.79209 1.80149 1.80155 0.21137 0.21000 0.20992 0.62416 0.74296 0.74485 0.35651 0.66374 0.66108 1.13235 0.85942 0.94164 0.93103 1.29120 1.11469 1.02982 0.50367 0.33769 0.34282 1.13249 0.85919 0.96664 0.87816 1.27551 1.06118 1.04701 0.42724 0.39825 0.23941 1.15935 0.83099 0.82453 0.74663 0.89154 1.22079 0.90751 0.05003 0.42583 0.03491 1.15915 0.83113 0.82410 0.71400 0.97054 1.14380 0.99947 0.10712 0.45928 0.12713 1.17445 0.81358 0.72748 0.68662 0.89052 0.91217 0.71476 -0.00431 0.10757 0.02625 1.17435 0.81422 0.73475 0.62921 0.80260 0.88125 0.94505 0.03448 0.12721 0.21609 1.17436 0.81416 0.73788 0.63000 0.74892 0.91243 0.96440 0.04823 0.13365 0.24222 1.17437 0.81426 0.73562 0.61079 0.85298 0.89254 0.87032 0.06785 0.16580 0.14071 1.17436 0.81425 0.73441 0.61487 0.92495 0.90851 0.78607 0.16298 0.16613 0.04020 1.17453 0.81396 0.78190 0.29535 0.88634 0.74367 0.85279 0.07733 0.15996 0.03409 1.17440 0.81385 0.75196 0.42434 0.78738 0.86441 0.93193 0.22613 -0.15490 -0.20316 1.17443 0.81390 0.73831 0.60914 0.79740 0.87592 0.89367 -0.05608 0.16834 0.18679 1.17426 0.81434 0.72679 0.67610 0.87703 0.91087 0.91626 0.14665 0.20679 0.22883 1.17424 0.81432 0.72452 0.69528 0.92102 0.89514 0.89376 0.21607 0.18697 0.17929 1.17438 0.81400 0.75323 0.55707 0.75389 0.92961 0.93143 0.21946 0.04286 0.17264 1.17438 0.81404 0.75134 0.55869 0.75291 0.91693 0.94457 0.23599 0.02223 0.22518 1.17439 0.81406 0.75355 0.55413 0.94833 0.82382 0.84172 0.11673 0.12716 0.12627 1.17441 0.81413 0.75550 0.52340 0.75554 0.91631 0.93339 0.24662 -0.00184 0.10769 1.17441 0.81415 0.75430 0.52521 0.75736 0.91964 0.92765 0.24934 0.04098 0.05534 1.17441 0.81420 0.75715 0.46156 0.88643 0.85829 0.86718 -0.04370 0.18903 0.17668 1.17445 0.81417 0.75753 0.63902 0.96443 0.81422 0.81306 0.18627 0.18474 0.16340 1.17443 0.81416 0.75551 0.53692 0.75448 0.93597 0.91062 0.24555 0.14223 -0.02396 0.51380 0.23802 0.51601 0.27820 0.51123 0.22845 0.51457 0.26143 0.51794 0.27792 0.51218 0.30652 0.51895 0.27837 0.51205 0.30456 0.48186 0.17612 0.51261 0.27632 0.50866 0.26650 0.50958 0.28303 0.50929 0.23282 0.50956 0.27663 0.50970 0.28695 0.51165 0.22489 0.51222 0.20615 0.50564 0.19555 0.47945 0.15502 0.51601 0.25800 0.51636 0.25966 0.51094 0.24239 0.50712 0.22830 0.51608 0.25708 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 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 H H H H 0.279679 -0.484319 -0.285067 -0.092094 -0.335709 -0.049082 -0.359211 -0.406265 -0.325252 -0.326722 0.180085 0.383659 -0.201835 -0.677938 -0.700616 -0.348585 -0.396261 -0.280156 -0.225170 -0.218396 -0.141215 -0.511296 -0.245898 0.248186 0.205786 0.260317 0.223995 0.204141 0.181304 0.202678 0.183395 0.342020 0.211067 0.224842 0.207391 0.257891 0.213818 0.203354 0.263458 0.281622 0.298809 0.365527 0.225989 0.223985 0.246671 0.264578 0.226841 0.00000 -3.46290106e-02 2.22269325e-01 -6.67955093e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0880 0.5650 -1.6978 1.7915 -136.9564 -136.4029 -138.9496 8.2329 4.8352 -0.4735 0.4799 1.0334 -1.5133 8.2329 4.8352 -0.4735 -6.8234 -5.8353 -41.3913 25.4021 31.4969 4.9962 -5.5436 10.5202 -3.5240 12.0092 -9750.3292 -2516.5273 -1326.4350 309.7878 -146.8921 -84.4439 -186.8719 -231.3042 -215.4658 -2132.4958 -1861.5612 -589.7196 6.1276 -43.9435 18.9632 0 -1356.9552971 7.157E-9 1.011E-5 0.3568009,0.7683125,-1.1251134,6.1209948,3.5948748,-0.3520632 C01 [X(C18H24N2O2S1)] -0.034629 0.2222693 -0.6679551 @ 0.000007647 -0.000000379 -0.000010614 -0.000010230 -0.000001034 0.000025589 0.000000567 -0.000008480 0.000014539 -0.000003200 0.000033125 -0.000026523 -0.000000724 -0.000009911 0.000013959 0.000033320 -0.000023442 -0.000035519 0.000035524 -0.000015182 -0.000011182 -0.000008254 -0.000005951 -0.000009588 -0.000011343 -0.000022552 -0.000003826 -0.000013376 -0.000000741 0.000029120 -0.000015521 0.000018798 -0.000016265 -0.000003719 0.000003313 0.000030162 -0.000018345 0.000010474 0.000004552 -0.000003658 0.000007676 0.000003234 0.000009661 0.000007849 -0.000002428 -0.000000739 0.000003194 -0.000010689 -0.000006318 -0.000015845 -0.000000567 0.000011321 0.000003109 -0.000003572 -0.000001973 -0.000001047 -0.000003914 -0.000002372 0.000006061 0.000005571 -0.000004658 -0.000006320 -0.000008049 -0.000002507 -0.000002655 0.000008424 0.000001204 0.000001895 0.000011055 -0.000001735 -0.000000688 -0.000000088 -0.000005326 0.000005907 0.000003426 0.000000107 0.000005906 -0.000000257 0.000000941 -0.000004640 0.000004057 0.000001563 -0.000000976 -0.000000267 0.000003375 0.000001552 0.000002175 0.000003215 0.000004823 -0.000002659 0.000000875 -0.000002649 -0.000002850 0.000014429 -0.000000141 -0.000009002 0.000000419 -0.000002609 -0.000007566 0.000005134 -0.000005199 -0.000003346 -0.000000377 -0.000000500 -0.000000160 -0.000006918 -0.000000102 0.000002737 -0.000005555 0.000000195 0.000000148 -0.000002863 0.000004965 -0.000005054 -0.000000784 0.000001061 0.000003767 0.000003266 -0.000004937 0.000004913 -0.000002231 -0.000000941 -0.000003440 0.000002866 0.000007108 -0.000004262 -0.000000431 0.000003012 0.000004333 0.000000450 -0.000001716 0.000006398 0.000002894 0.000003633 -0.000005443 -0.000003968 0.000002760 0.000002190 -0.000001652 0.000002223 0.000006782 308.2697999999998 AuxInfo=1/0/N:14,15,9,10,23,19,20,21,16,17,18,8,7,22,12,13,11,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,21.1/rA:47SOO1NNCCCCCC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s4;s5s7;s4;s4;s3s5s6;s6;s1s6;s9;s10;s12;s12;s13;s16;s17;s18;s1s21;s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s5;s14;s14;s14;s15;s15;s15;s16;s17;s18;s2;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000216106 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C18H24N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.2697999999998 0 1 AuxInfo=1/0/N:14,15,9,10,23,19,20,21,16,17,18,8,7,22,12,13,11,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,21.1/rA:47SOO1NNCCCCCC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s4;s5s7;s4;s4;s3s5s6;s6;s1s6;s9;s10;s12;s12;s13;s16;s17;s18;s1s21;s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s5;s14;s14;s14;s15;s15;s15;s16;s17;s18;s2;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9979.inp" -scrdir="/scratch/" chk=000216106-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 000216106 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 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 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 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| 0.000227 0.000053 0.094918 0.025216 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.346357e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2062.6350757793 286 660 286 89 89 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 0 308.2697999999998 AuxInfo=1/0/N:14,15,9,10,23,19,20,21,16,17,18,8,7,22,12,13,11,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,21.1/rA:47SOO1NNCCCCCC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s4;s5s7;s4;s4;s3s5s6;s6;s1s6;s9;s10;s12;s12;s13;s16;s17;s18;s1s21;s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s5;s14;s14;s14;s15;s15;s15;s16;s17;s18;s2;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.229104 0.000000 4.780165 3.687426 0.000000 8.781292 6.350966 4.438733 0.000000 5.207425 2.621475 2.331598 3.811862 0.000000 2.867800 1.494451 2.501051 5.963016 2.463138 0.000000 7.411068 4.943227 3.371177 1.483378 2.513962 4.559927 0.000000 6.603227 4.076199 2.859209 2.503179 1.472761 3.863059 1.553482 0.000000 9.866942 7.193491 5.782622 1.486105 4.810089 7.004139 2.492207 3.577740 0.000000 9.234109 7.198536 4.576368 1.486154 4.686831 6.530895 2.482781 3.491969 2.491468 0.000000 4.259049 2.491860 1.271454 4.537388 1.369077 1.575129 3.236449 2.481352 5.709155 5.053516 0.000000 3.351208 2.443504 3.167644 6.246321 3.329791 1.543858 4.800576 4.587087 7.155663 6.719912 2.515687 0.000000 1.823201 2.452648 2.996626 7.081550 3.634620 1.513063 5.776058 4.933849 8.251652 7.485771 2.550465 2.548492 0.000000 11.153884 8.468121 6.938124 2.531144 6.005582 8.318011 3.830862 4.634815 1.541739 3.141180 6.944806 8.599253 9.486970 0.000000 8.646134 7.008420 3.868601 2.527523 4.561564 6.165306 3.059724 3.508969 3.847784 1.541120 4.635554 6.552950 6.846713 4.381454 0.000000 3.902566 3.775272 3.192551 6.463579 4.151428 2.554539 5.138925 5.175153 7.458239 6.629180 3.100044 1.417567 3.096439 8.897894 6.359273 0.000000 4.036520 2.721748 4.404285 6.737018 3.962025 2.576200 5.270497 5.195993 7.396910 7.384944 3.564783 1.414252 3.670918 8.888410 7.471578 2.449603 0.000000 2.651067 3.624005 2.990447 7.290529 4.175301 2.641712 6.157150 5.225077 8.597648 7.510250 3.029417 3.708962 1.387517 9.706577 6.612263 3.905855 4.963912 0.000000 4.919505 4.889059 4.438895 7.138302 5.287827 3.856918 5.876368 6.202232 7.976141 7.223876 4.386741 2.450135 4.426635 9.461517 7.132536 1.411113 2.826116 5.250411 0.000000 5.026184 4.133723 5.377004 7.389205 5.143561 3.872891 5.994395 6.222586 7.921863 7.924367 4.728226 2.449011 4.846090 9.455641 8.140433 2.824677 1.413922 6.078316 2.444341 0.000000 2.641951 4.655821 4.392544 8.715661 5.574009 3.853792 7.599463 6.639782 10.035072 8.885695 4.459072 4.769633 2.372647 11.121750 7.904712 4.873889 5.931654 1.442800 6.090972 6.965283 0.000000 1.791508 4.597747 5.225433 9.516665 6.112831 4.027318 8.277295 7.354223 10.749411 9.797508 5.045847 4.732751 2.557583 11.926574 8.950828 4.960762 5.668023 2.365142 6.036485 6.628915 1.384916 0.000000 5.410050 5.037928 5.396943 7.578823 5.713339 4.378069 6.273613 6.671901 8.200835 7.853510 5.067525 2.834388 5.157760 9.732474 7.991351 2.451248 2.452439 6.203264 1.415277 1.413093 7.039169 6.794631 0.000000 7.002232 4.911575 2.797625 2.149382 2.700616 4.223458 1.108821 2.170148 3.254295 2.508341 2.933264 4.259575 5.367630 4.605980 2.844818 4.332460 4.878644 5.717456 5.009284 5.490119 7.141953 7.826592 5.552846 0.000000 7.558208 4.859507 4.057712 2.142793 2.783234 4.699776 1.108733 2.184595 2.503847 3.288209 3.648384 4.741297 6.075398 3.983839 4.104870 5.225877 4.907239 6.672851 5.811312 5.529998 8.106477 8.628212 5.955211 1.778142 0.000000 6.746638 4.614231 2.620422 2.701891 2.103933 4.185240 2.171273 1.102735 4.008378 3.314649 2.665437 5.051727 4.978325 4.847471 2.889148 5.461833 5.881566 4.968658 6.572756 6.927669 6.343186 7.234330 7.236434 2.524908 3.084980 0.000000 7.212059 4.437883 3.884840 2.781453 2.109508 4.560018 2.192057 1.103872 3.515028 4.017246 3.351768 5.365852 5.634149 4.372523 4.202045 6.113692 5.801951 5.960101 7.127900 6.866090 7.327511 7.996616 7.468318 3.088746 2.518357 1.787259 0.000000 9.586518 6.707815 5.893906 2.100034 4.505390 6.738499 2.557447 3.414340 1.106418 3.410528 5.578853 6.920531 8.062436 2.160470 4.622554 7.418569 7.004784 8.538876 7.961946 7.581709 9.972924 10.585195 8.042792 3.498824 2.202499 4.083858 3.118705 0.000000 10.204790 7.618996 6.167652 2.168024 5.371661 7.348264 2.944197 4.299852 1.120999 2.741899 6.140018 7.266144 8.642966 2.185615 4.245683 7.442404 7.419056 9.058832 7.766222 7.746565 10.497766 11.160631 7.917158 3.426418 2.763880 4.779442 4.399728 1.785064 0.000000 10.307453 8.216398 5.625860 2.105943 5.658861 7.603030 3.412592 4.358761 2.598925 1.105004 6.106547 7.817188 8.544730 2.686981 2.164520 7.726609 8.448049 8.517820 8.284705 8.962670 9.876672 10.830577 8.889578 3.583579 4.110035 4.136401 4.697477 3.655537 2.833894 0.000000 9.255478 7.348284 4.713265 2.158364 5.014686 6.581273 2.763384 4.039879 2.886395 1.121111 5.225250 6.513741 7.578240 3.751855 2.183778 6.261653 7.119955 7.692413 6.659076 7.472611 9.058758 9.898060 7.260454 2.442280 3.368282 4.010457 4.692841 3.785229 2.695704 1.786515 0.000000 5.084575 2.068407 3.210415 4.466300 1.025002 2.502360 3.155199 2.196523 5.239107 5.505525 2.040234 3.342683 3.764726 6.444739 5.522524 4.436693 3.658277 4.537055 5.510015 4.909112 5.846765 6.185926 5.712895 3.468178 3.093203 2.983450 2.418689 4.728958 5.788954 6.440913 5.807884 0.000000 11.646147 9.139090 7.201641 2.873151 6.603378 8.832209 4.314740 5.204470 2.210163 2.926431 7.393312 9.076317 9.928815 1.104597 4.129438 9.218366 9.467725 10.042519 9.742717 9.981421 11.440400 12.320849 10.115706 4.897882 4.630886 5.239832 5.105421 3.099549 2.551090 2.132513 3.494238 7.161907 0.000000 11.028938 8.325848 6.884096 2.758593 5.847117 8.255336 3.994002 4.426261 2.182613 3.497814 6.854787 8.730025 9.346139 1.104239 4.439534 9.124157 9.083767 9.489874 9.830009 9.795780 10.873558 11.717318 10.152698 4.878653 4.268073 4.531891 3.989401 2.522852 3.104711 3.096820 4.335243 6.270617 1.787773 0.000000 11.922884 9.110421 7.871350 3.475217 6.765958 9.072056 4.629071 5.467873 2.185638 4.142568 7.779180 9.280987 10.313131 1.106071 5.457510 9.635012 9.427947 10.622258 10.117052 9.923462 12.046939 12.790688 10.259450 5.431732 4.556183 5.805854 5.100300 2.471108 2.520914 3.666526 4.602620 7.086054 1.781977 1.797056 0.000000 7.577239 6.110661 2.799239 2.834474 3.819934 5.160196 2.789793 3.054979 4.278524 2.209568 3.667897 5.554746 5.788142 5.086072 1.105079 5.333379 6.561161 5.566600 6.185864 7.271415 6.869258 7.886491 7.109826 2.318400 3.850128 2.429096 3.953450 4.877344 4.649737 3.103164 2.569428 4.824098 4.999814 5.130240 6.136988 0.000000 8.884005 7.177546 4.210301 2.793821 4.680202 6.459812 3.450341 3.510721 4.071696 2.185151 4.892320 7.072119 7.061312 4.335043 1.104948 7.024807 8.009583 6.723686 7.927794 8.813227 7.980321 9.088742 8.780729 3.515735 4.520510 2.699086 3.999805 4.767823 4.702672 2.504556 3.104983 5.612740 4.128742 4.124578 5.441053 1.791315 0.000000 9.262946 7.892002 4.521007 3.472128 5.546253 6.923107 4.055668 4.584961 4.650349 2.181812 5.450295 7.215358 7.489296 5.052395 1.106136 6.827068 8.191314 7.145926 7.500792 8.760638 8.355747 9.450464 8.450118 3.677271 5.053907 3.931663 5.306973 5.531500 4.886886 2.495443 2.494676 6.529034 4.583874 5.195025 6.098742 1.785111 1.793437 0.000000 3.955643 4.170084 2.676495 6.398750 4.225145 2.737270 5.184773 5.130036 7.548218 6.386402 2.981974 2.176489 2.910844 8.904087 5.881330 1.095354 3.438908 3.334241 2.181677 3.919978 4.295375 4.629207 3.446364 4.307234 5.496128 5.191649 6.142560 7.628812 7.597649 7.471831 6.076796 4.707905 9.131130 9.076965 9.731845 4.812420 6.519943 6.252458 0.000000 4.166494 2.290134 4.846866 6.897816 3.899637 2.767414 5.430698 5.180506 7.461190 7.732206 3.795248 2.167717 3.906427 8.907647 7.875340 3.434779 1.092928 5.255626 3.918916 2.186422 6.205331 5.875391 3.447343 5.255390 4.968878 5.958978 5.596001 6.922996 7.578557 8.762673 7.583609 3.328067 9.591960 9.024105 9.387502 7.011432 8.301664 8.692967 4.333321 0.000000 3.703370 4.036755 2.370443 6.579163 3.865562 2.966986 5.587680 4.659192 7.955348 6.691096 2.753581 4.066631 2.170874 8.977174 5.678840 4.142760 5.395879 1.091348 5.505122 6.500339 2.246066 3.394865 6.551828 5.150571 6.251295 4.217572 5.441289 7.998265 8.455830 7.656604 6.943602 4.439940 9.241550 8.736968 9.941984 4.664898 5.738951 6.181567 3.418642 5.725085 0.000000 3.010891 0.991436 4.055504 6.903796 3.097875 2.026645 5.569896 4.490190 7.801206 7.746670 2.950725 3.235979 2.395503 8.982880 7.422914 4.472364 3.618984 3.384686 5.662583 5.019148 4.248137 4.172082 5.893137 5.595230 5.588866 4.881750 4.754360 7.313143 8.322947 8.737441 7.997163 2.585349 9.656944 8.731204 9.654199 6.527854 7.469408 8.307404 4.714214 3.153247 3.878327 0.000000 5.616018 5.880027 4.907431 7.574884 6.081358 4.726902 6.435897 6.868511 8.446494 7.452020 5.103300 3.441110 5.121838 9.892502 7.294061 2.173179 3.921889 5.740645 1.095781 3.438792 6.487823 6.509159 2.180990 5.465001 6.465932 7.126806 7.855864 8.557037 8.163230 8.475470 6.793361 6.419860 10.061255 10.312964 10.575741 6.376766 8.160036 7.503855 2.509363 5.014665 5.917460 6.609749 0.000000 5.780005 4.738297 6.361341 7.993296 5.858056 4.749886 6.628470 6.902466 8.357427 8.627715 5.620047 3.439652 5.756874 9.884752 8.978169 3.920698 2.175483 7.044530 3.439283 1.096032 7.897816 7.462613 2.179088 6.234309 6.013246 7.702596 7.430908 7.921328 8.132436 9.626437 8.162704 5.485287 10.471368 10.256926 10.246726 8.164887 9.642381 9.631824 5.015994 2.516964 7.500688 5.608838 4.347173 0.000000 3.696791 5.656109 4.970872 9.233934 6.324353 4.829888 8.231628 7.248129 10.610387 9.291197 5.224538 5.764323 3.398346 11.609379 8.173422 5.746163 6.977199 2.238418 6.939798 7.987658 1.092566 2.182697 7.976823 7.766926 8.838191 6.805810 7.932265 10.620767 11.107070 10.230291 9.511410 6.684467 11.859353 11.316258 12.578598 7.184521 8.178620 8.531854 5.037877 7.273966 2.658468 5.204660 7.224893 8.944151 0.000000 2.506194 5.515667 6.304549 10.605348 7.175265 5.053014 9.361493 8.430066 11.833992 10.877064 6.128205 5.661012 3.618014 13.011625 10.007850 5.851441 6.491195 3.421881 6.811361 7.366916 2.237906 1.088788 7.514700 8.905204 9.693201 8.307533 9.047409 11.655738 12.240062 11.908275 10.966279 7.199963 13.408011 12.791837 13.872248 8.944061 10.136442 10.477972 5.550592 6.672150 4.411170 5.040861 7.232085 8.141403 2.670165 0.000000 6.366226 6.098591 6.389866 8.301547 6.730693 5.474029 7.071706 7.610969 8.821678 8.510097 6.122159 3.930359 6.219023 10.350167 8.735009 3.444240 3.445870 7.234587 2.182685 2.181090 8.012569 7.722557 1.095976 6.330903 6.695423 8.190418 8.399346 8.691305 8.418288 9.503511 7.813229 6.727497 10.696587 10.855192 10.817908 7.906063 9.587764 9.123344 4.352756 4.355399 7.578666 6.957846 2.515032 2.513328 8.925936 8.377749 0.000000 C18H24N2O2S 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 0 308.2697999999998 AuxInfo=1/0/N:14,15,9,10,23,19,20,21,16,17,18,8,7,22,12,13,11,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,21.1/rA:47SOO1NNCCCCCC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s4;s5s7;s4;s4;s3s5s6;s6;s1s6;s9;s10;s12;s12;s13;s16;s17;s18;s1s21;s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s5;s14;s14;s14;s15;s15;s15;s16;s17;s18;s2;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3660903 0.1226084 0.1072515 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= 18145 NPrTT= 90654 LenC2= 15321 LenP2D= 46753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 8.53D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 273 273 273 274 274 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1356.41710061591 -1356.26435029738 0.152750318530 -1356.71163301903 -0.447282721642 -1356.68084368724 0.030789331787 -1356.88873119868 -0.207887511440 -1356.95220729468 -0.063476096004 -1356.95435464833 -0.002147353650 -1356.95512851783 -0.000773869498 -1356.95515808596 -0.000029568128 -1356.95516346975 -0.000005383794 -1356.95517681635 -0.000013346596 -1356.95517956692 -0.000002750572 -1356.95517676032 0.000002806599 -1356.95518070030 -0.000003939977 -1356.95518078097 -0.000000080672 -1356.95518078140 -0.000000000431 -1356.95518078153 -0.000000000129 -1356.95518078165 -0.000000000119 -1356.95518078163 0.000000000014 -1356.95518078 19 1.351029596601e+03 -7.304621780076e+03 2.534001926914e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267940 IEndB= 267940 NGot= 402653184 MDV= 402483967 LenX= 402483967 LenY= 402401730 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= 402652424 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= 730000000 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= 1.75D-14 1.00D-09 XBig12= 3.83D+02 7.29D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.06D+02 2.50D+00. 141 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 5.16D-01 6.58D-02. 141 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 2.67D-04 1.29D-03. 89 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 3.89D-08 2.45D-05. 6 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 3.28D-12 2.78D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 1.47D-15 6.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 662 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.498 7.655 236.167 -6.243 -15.362 195.895 370.769 -3.662 431.643 -5.024 -64.433 409.783 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7720.900S 2017-11-23T01:09:45.000+01:00 -88.12006 -18.78510 -18.73488 -14.02462 -13.97894 -10.00112 -9.99426 -9.94319 -9.93393 -9.92581 -9.91710 -9.91544 -9.91481 -9.91289 -9.91222 -9.90892 -9.90273 -9.90234 -9.90174 -9.89969 -9.89915 -9.87882 -9.86832 -7.72147 -5.74333 -5.73850 -5.73323 -0.96104 -0.94046 -0.84474 -0.82457 -0.80853 -0.77516 -0.71826 -0.68553 -0.67648 -0.67464 -0.67012 -0.66566 -0.64079 -0.61578 -0.57233 -0.55235 -0.54674 -0.53355 -0.52379 -0.51106 -0.50820 -0.49912 -0.47743 -0.46754 -0.46124 -0.43199 -0.42743 -0.41213 -0.40761 -0.39537 -0.39361 -0.39050 -0.38139 -0.37953 -0.37089 -0.36731 -0.36025 -0.35917 -0.35411 -0.34651 -0.33719 -0.33250 -0.32853 -0.32266 -0.31714 -0.31352 -0.31060 -0.30733 -0.30152 -0.29922 -0.29486 -0.29201 -0.28736 -0.27931 -0.26768 -0.23128 -0.22851 -0.22333 -0.21710 -0.20969 -0.19655 -0.15221 -0.06173 -0.04587 -0.03278 -0.01572 0.00024 0.01157 0.03705 0.05904 0.07658 0.08659 0.09095 0.09654 0.10196 0.10650 0.10907 0.11274 0.11817 0.12245 0.12658 0.13185 0.13481 0.13811 0.14523 0.14664 0.14973 0.15404 0.15658 0.16226 0.16688 0.17222 0.17551 0.18015 0.18338 0.18737 0.19777 0.19920 0.20200 0.21105 0.21243 0.21455 0.21951 0.22447 0.23090 0.23156 0.23682 0.24945 0.25740 0.26336 0.26597 0.27451 0.27986 0.28124 0.28647 0.29269 0.29501 0.30006 0.30476 0.31121 0.31758 0.32549 0.32927 0.33328 0.33827 0.34109 0.35361 0.35720 0.35934 0.36712 0.36966 0.37189 0.37716 0.38705 0.39054 0.39235 0.40024 0.40443 0.41084 0.41185 0.41807 0.42273 0.42597 0.43027 0.43458 0.44116 0.45332 0.45555 0.46345 0.47449 0.47718 0.48005 0.48494 0.48886 0.49990 0.50157 0.51634 0.52163 0.54289 0.56373 0.56865 0.58492 0.60000 0.60590 0.60974 0.61724 0.62813 0.63166 0.64141 0.65223 0.65770 0.67682 0.69268 0.72666 0.73855 0.75345 0.76191 0.77250 0.80009 0.81206 0.81653 0.83115 0.84898 0.86206 0.87138 0.88036 0.89283 0.89629 0.90978 0.91427 0.92835 0.93849 0.94415 0.95607 0.96621 0.97104 0.97795 0.98721 0.99949 1.00757 1.01600 1.03574 1.05151 1.05240 1.06736 1.07311 1.09590 1.10154 1.11286 1.11877 1.13397 1.13966 1.15089 1.17954 1.20205 1.20956 1.21474 1.23846 1.24677 1.26416 1.29584 1.31277 1.34372 1.35877 1.36697 1.39239 1.45771 1.50010 1.52583 1.54532 1.76177 1.80098 5.10120 5.12149 5.24431 7.45077 22.30024 22.39669 22.49621 22.50288 22.51499 22.54163 22.56431 22.56697 22.57851 22.61128 22.63699 22.65424 22.66082 22.66654 22.69315 22.71100 22.74256 22.78680 31.50743 31.54630 41.54194 41.59673 191.71580 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 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 H H H H 0.279661 -0.484361 -0.285068 -0.092004 -0.335768 -0.048799 -0.358962 -0.406329 -0.325324 -0.326854 0.179855 0.383930 -0.201781 -0.677912 -0.700646 -0.348579 -0.396475 -0.280141 -0.225200 -0.218466 -0.141238 -0.511260 -0.245878 0.248129 0.205744 0.260310 0.223990 0.204168 0.181296 0.202725 0.183423 0.342040 0.211071 0.224827 0.207389 0.257884 0.213826 0.203365 0.263424 0.281623 0.298756 0.365527 0.225991 0.224003 0.246674 0.264580 0.226834 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 S O O N N C C C C C C C C C C C C C C C C C C 0.279661 -0.118834 -0.285068 -0.092004 0.006272 -0.048799 0.094910 0.077972 0.060140 0.059295 0.179855 0.383930 -0.201781 -0.034624 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