Gaussian 09 GINC-KIMIK2032 CBGUSER 000189898 EM64L-G09RevD.01 24-Oct-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 278.1594999999998 0 1 AuxInfo=1/0/N:21,18,14,20,13,16,17,12,11,19,15,10,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,4.3,6.3,7.3,10.3,11.3,14.2,15.2,16.2/rA:36OOOONN2N2N2NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1s5;s2s10;s3s11;s1s12;s4s13;s5s7;s5s6;s6s15;s16;s8s9s17;s7s8;s18;s10;s11;s12;s13;s14;s14;s2;s3;s4;s18;s20;s21;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15720.inp" -scrdir="/scratch/" chk=000189898.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189898 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 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 18 20 21 21 10 13 11 28 12 29 14 30 10 15 16 16 17 15 20 19 20 19 35 36 11 22 12 23 13 24 14 25 26 27 17 18 19 21 31 32 33 34 1.432 1.4597 1.4153 0.9994 1.4334 0.9858 1.4296 0.9838 1.4765 1.4028 1.4523 1.3401 1.4052 1.375 1.3635 1.3842 1.3663 1.3673 1.0091 1.0083 1.5567 1.1183 1.5566 1.1125 1.5426 1.1089 1.5333 1.1175 1.1052 1.1076 1.4378 1.4611 1.427 1.3341 1.095 1.1042 1.0826 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 12 14 10 10 15 16 15 19 19 19 35 1 1 1 5 5 11 2 2 2 10 10 12 3 3 3 11 11 13 1 1 1 12 12 14 4 4 4 13 13 26 5 5 7 5 5 6 6 6 15 16 16 21 8 8 9 7 7 8 18 18 33 1 2 3 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 28 29 30 15 16 16 17 20 20 35 36 36 5 11 22 11 22 22 10 12 23 12 23 23 11 13 24 13 24 24 12 14 25 14 25 25 13 26 27 26 27 27 7 17 17 6 18 18 15 19 19 21 31 31 9 17 17 8 32 32 33 34 34 111.4438 110.3755 110.0209 109.818 128.019 126.0487 105.7704 106.0618 113.6654 118.6708 120.282 120.8371 118.8441 108.4044 107.0392 104.8591 113.2376 109.6487 113.1695 109.1625 110.836 104.0746 104.5265 114.0228 114.2737 108.2263 105.0082 110.3426 106.242 112.4282 114.1524 106.8536 108.4466 103.4384 114.1183 111.88 111.3762 109.6401 109.7657 103.0801 111.9896 112.0811 109.9129 130.0554 105.9728 123.9679 111.7963 121.4029 126.798 110.3593 132.2617 117.3787 122.3309 115.3344 122.3137 118.5375 118.7341 122.7281 127.5817 116.6285 115.7896 122.9857 123.2899 113.7232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 10 28 28 28 29 29 29 30 30 30 15 15 15 16 16 16 10 10 16 16 10 10 15 15 17 17 16 16 20 20 15 15 20 20 19 19 35 35 36 36 1 1 1 5 5 5 22 22 22 2 2 2 10 10 10 23 23 23 3 3 3 11 11 11 24 24 24 1 1 1 12 12 12 25 25 25 5 5 7 7 5 5 6 6 6 6 15 15 16 16 31 31 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 10 10 10 13 13 13 11 11 11 12 12 12 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 17 17 15 15 20 20 19 19 20 20 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 5 11 22 12 14 25 10 12 23 11 13 24 13 26 27 1 11 22 1 11 22 7 17 7 17 6 18 6 18 5 18 15 19 5 17 8 32 9 17 7 32 8 17 8 17 2 12 23 2 12 23 2 12 23 3 13 24 3 13 24 3 13 24 1 14 25 1 14 25 1 14 25 4 26 27 4 26 27 4 26 27 6 19 6 19 21 31 21 31 8 9 8 9 33 34 33 34 -101.6675 20.8041 141.2727 -15.0116 108.4333 -133.2237 -78.9481 35.6578 158.9489 73.311 -173.5381 -50.0892 -64.8386 58.5762 175.644 88.9378 -29.6795 -157.1222 -85.767 155.6157 28.173 3.321 -177.3927 178.8741 -1.8395 177.706 -1.7251 2.0387 -177.3924 -1.298 178.0957 0.0806 -179.7211 178.7214 -0.4513 0.3637 -179.8323 -179.7671 0.0079 -0.1536 -179.959 -178.7632 1.4714 -0.9978 179.2367 100.9236 -17.6989 -143.1797 -139.6724 101.7052 -23.7757 -14.0949 -132.7174 101.8018 3.5781 -108.7493 125.7093 121.0575 8.73 -116.8113 -113.6199 134.0527 8.5113 -111.6143 128.5265 0.9263 2.9291 -116.9301 115.4697 127.411 7.5517 -120.0485 80.6459 -41.4504 -165.5203 -160.394 77.5097 -46.5602 -32.5357 -154.632 81.2981 1.1675 -178.9977 -179.4912 0.3436 -149.5155 32.1161 31.1441 -147.2242 179.692 -0.543 -0.0987 179.6663 -178.7203 0.8397 -0.4653 179.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 216 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 10988 LenP2D= 35571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.26D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 73 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00278 0.00368 0.00397 0.00618 0.00697 0.00802 0.01075 0.01366 0.01613 0.01672 0.01777 0.01897 0.01988 0.02120 0.02125 0.02129 0.02166 0.02941 0.02959 0.02973 0.03228 0.03696 0.03779 0.03966 0.04166 0.04789 0.05307 0.05506 0.05864 0.05979 0.06069 0.06430 0.06610 0.07487 0.07891 0.08788 0.10347 0.11267 0.12875 0.13345 0.14214 0.14860 0.15435 0.15872 0.15999 0.16003 0.16043 0.16383 0.16530 0.16892 0.17525 0.18667 0.20398 0.20840 0.21648 0.21916 0.22642 0.23898 0.24502 0.24617 0.25167 0.25248 0.26034 0.27055 0.28346 0.30050 0.30800 0.31610 0.31695 0.32104 0.32367 0.32899 0.32992 0.33247 0.33622 0.34133 0.34326 0.34878 0.35542 0.36064 0.37078 0.37414 0.38346 0.40395 0.40611 0.42054 0.43777 0.45110 0.46001 0.46321 0.46459 0.47282 0.48676 0.49738 0.50139 0.50789 0.51319 0.52288 0.53940 0.57082 0.64189 RFO step: Lambda=-1.44809148D-08. 1 2 3 0.00226494 0.00000272 0.00000000 0.00000286 0.00000268 0.00000268 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 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 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 2.79066 2.82423 2.75842 1.89038 2.78650 1.86867 2.76504 1.87506 2.77284 2.64866 2.69848 2.56133 2.63947 2.58201 2.58734 2.59995 2.58094 2.58379 1.92363 1.92371 2.92520 2.08091 2.95054 2.08780 2.91231 2.08500 2.89261 2.09109 2.09985 2.08534 2.68628 2.75973 2.69658 2.57366 2.07006 2.06772 2.06834 2.06903 1.92647 1.84980 1.91873 1.87180 2.21735 2.20393 1.85912 1.83145 1.95626 2.06385 2.09175 2.07868 2.11269 1.91781 1.86625 1.89573 2.01502 1.88492 1.88111 1.86810 1.91398 1.92823 1.82812 1.96053 1.96027 1.92253 1.89315 1.96363 1.82115 1.90615 1.95198 1.85123 1.86461 1.88856 2.00307 1.91976 1.93088 1.94266 1.94245 1.84333 1.90596 1.91862 1.90994 2.25184 1.83755 2.19379 1.94989 2.14939 2.18386 1.94641 2.29780 2.03891 2.14646 2.05148 2.08506 2.07740 2.07572 2.13007 2.23784 2.02736 2.01799 2.11290 2.10772 2.06255 -2.14248 0.05661 2.08227 0.24673 2.39110 -1.81258 -2.35882 -0.38508 1.78477 1.73497 -2.56501 -0.39624 -0.94580 1.18471 -3.02740 1.39061 -0.72124 -2.82745 -1.65971 2.51163 0.40542 0.05490 -3.08865 3.11977 -0.02378 3.09088 -0.04027 0.02524 -3.10590 -0.01499 3.11590 -0.00077 -3.12985 3.13605 -0.00322 0.00082 3.14000 3.13954 -0.00070 0.00106 -3.13813 -3.13380 0.00640 -0.00455 3.13565 1.70004 -0.33141 -2.46381 -2.44361 1.80812 -0.32428 -0.33533 -2.36679 1.78400 0.50158 -1.52723 2.66644 2.50110 0.47228 -1.61723 -1.64952 2.60486 0.51534 -2.49208 1.73690 -0.45362 -0.44291 -2.49711 1.59554 1.61542 -0.43878 -2.62931 1.03796 -1.11353 3.07410 3.08456 0.93307 -1.16248 -1.01390 3.11779 1.02224 0.01594 -3.13612 -3.12752 0.00360 -3.06187 0.10007 0.09159 -3.02965 3.12717 -0.01302 -0.00138 -3.14158 -3.12549 0.01060 -0.00463 3.13146 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00004 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00010 0.00000 0.00005 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00008 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00002 -0.00003 0.00005 -0.00022 0.00020 0.00000 0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00019 0.00002 0.00025 0.00000 0.00001 -0.00007 0.00004 -0.00006 0.00003 -0.00002 -0.00002 0.00004 -0.00001 0.00004 0.00012 -0.00014 0.00002 -0.00005 -0.00019 -0.00015 0.00024 0.00001 0.00002 0.00008 0.00006 0.00001 0.00000 -0.00016 0.00002 0.00008 -0.00004 0.00003 0.00001 -0.00004 0.00004 0.00000 -0.00003 0.00002 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0.00000 0.00003 0.00005 -0.00009 -0.00008 0.00014 0.00012 -0.00014 -0.00023 -0.00012 -0.00003 -0.00005 0.00006 0.00003 0.00001 0.00006 -0.00005 -0.00005 -0.00003 0.00003 0.00005 0.00039 0.00027 0.00030 0.00031 0.00019 0.00022 0.00033 0.00021 0.00024 -0.00039 -0.00047 -0.00041 -0.00029 -0.00036 -0.00031 -0.00040 -0.00048 -0.00042 0.00027 0.00019 0.00019 0.00029 0.00021 0.00022 0.00028 0.00021 0.00021 -0.00002 -0.00009 -0.00010 0.00011 0.00004 0.00002 0.00012 0.00004 0.00003 0.00008 0.00016 0.00001 0.00008 -0.00041 -0.00056 -0.00039 -0.00054 0.00002 0.00000 -0.00007 -0.00010 -0.00017 -0.00008 -0.00001 0.00007 0.00006 -0.00002 -0.00005 0.00002 0.00005 -0.00002 0.00000 -0.00003 -0.00005 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00009 -0.00001 -0.00002 0.00003 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00015 -0.00006 0.00005 0.00003 -0.00034 0.00031 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00024 0.00008 0.00025 -0.00009 0.00004 -0.00002 0.00008 0.00001 -0.00001 0.00002 -0.00014 0.00005 -0.00001 0.00010 0.00010 -0.00013 0.00003 -0.00011 -0.00011 -0.00014 0.00013 0.00002 0.00003 0.00006 0.00011 0.00001 -0.00008 -0.00009 -0.00002 0.00007 -0.00003 0.00000 0.00003 -0.00001 0.00006 -0.00005 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00005 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00005 -0.00175 -0.00196 -0.00181 0.00204 0.00192 0.00199 -0.00048 -0.00042 -0.00036 0.00111 0.00101 0.00101 -0.00064 -0.00068 -0.00063 -0.00299 -0.00285 -0.00280 -0.00269 -0.00255 -0.00250 0.00031 0.00022 0.00008 -0.00002 -0.00031 -0.00047 -0.00004 -0.00020 0.00008 0.00025 -0.00009 -0.00022 -0.00011 0.00000 -0.00007 0.00001 0.00005 0.00005 0.00004 -0.00004 -0.00003 -0.00003 0.00003 0.00003 0.00115 0.00109 0.00110 0.00085 0.00079 0.00080 0.00083 0.00077 0.00078 0.00003 0.00000 0.00017 0.00014 0.00010 0.00028 0.00001 -0.00003 0.00015 -0.00124 -0.00100 -0.00113 -0.00128 -0.00104 -0.00116 -0.00137 -0.00113 -0.00126 0.00057 0.00055 0.00053 0.00036 0.00033 0.00031 0.00046 0.00044 0.00042 0.00007 0.00017 -0.00003 0.00008 -0.00067 -0.00089 -0.00086 -0.00108 0.00003 0.00003 -0.00011 -0.00010 -0.00021 -0.00011 0.00003 0.00012 2.79072 2.82421 2.75838 1.89040 2.78654 1.86865 2.76504 1.87503 2.77280 2.64865 2.69848 2.56134 2.63945 2.58201 2.58735 2.59997 2.58093 2.58379 1.92362 1.92370 2.92529 2.08090 2.95053 2.08784 2.91228 2.08497 2.89261 2.09108 2.09984 2.08535 2.68626 2.75972 2.69657 2.57368 2.07006 2.06773 2.06834 2.06902 1.92631 1.84974 1.91878 1.87183 2.21701 2.20424 1.85913 1.83145 1.95623 2.06386 2.09177 2.07868 2.11267 1.91757 1.86633 1.89598 2.01493 1.88496 1.88109 1.86818 1.91399 1.92822 1.82813 1.96039 1.96031 1.92251 1.89325 1.96374 1.82102 1.90618 1.95188 1.85112 1.86447 1.88869 2.00309 1.91979 1.93095 1.94276 1.94246 1.84325 1.90587 1.91860 1.91001 2.25181 1.83755 2.19382 1.94987 2.14945 2.18381 1.94642 2.29780 2.03891 2.14647 2.05153 2.08502 2.07740 2.07570 2.13008 2.23785 2.02735 2.01799 2.11293 2.10775 2.06250 -2.14423 0.05465 2.08046 0.24877 2.39302 -1.81059 -2.35931 -0.38550 1.78442 1.73609 -2.56400 -0.39523 -0.94644 1.18403 -3.02803 1.38762 -0.72409 -2.83025 -1.66239 2.50908 0.40292 0.05522 -3.08843 3.11985 -0.02379 3.09057 -0.04074 0.02521 -3.10610 -0.01492 3.11615 -0.00086 -3.13007 3.13594 -0.00321 0.00075 3.14001 3.13959 -0.00064 0.00110 -3.13816 -3.13383 0.00636 -0.00452 3.13568 1.70119 -0.33032 -2.46270 -2.44277 1.80891 -0.32348 -0.33451 -2.36602 1.78478 0.50161 -1.52724 2.66661 2.50124 0.47239 -1.61695 -1.64951 2.60482 0.51549 -2.49332 1.73590 -0.45475 -0.44418 -2.49815 1.59438 1.61405 -0.43991 -2.63057 1.03853 -1.11298 3.07463 3.08492 0.93341 -1.16217 -1.01344 3.11824 1.02266 0.01601 -3.13595 -3.12755 0.00368 -3.06254 0.09918 0.09073 -3.03073 3.12720 -0.01299 -0.00149 3.14150 -3.12570 0.01049 -0.00460 3.13158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000005 0.010159 0.002264 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -8.235473e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 18 20 21 21 10 13 11 28 12 29 14 30 10 15 16 16 17 15 20 19 20 19 35 36 11 22 12 23 13 24 14 25 26 27 17 18 19 21 31 32 33 34 1.4768 1.4945 1.4597 1.0003 1.4745 0.9889 1.4632 0.9922 1.4673 1.4016 1.428 1.3554 1.3967 1.3663 1.3692 1.3758 1.3658 1.3673 1.0179 1.018 1.5479 1.1012 1.5614 1.1048 1.5411 1.1033 1.5307 1.1066 1.1112 1.1035 1.4215 1.4604 1.427 1.3619 1.0954 1.0942 1.0945 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 12 14 10 10 15 16 15 19 19 19 35 1 1 1 5 5 11 2 2 2 10 10 12 3 3 3 11 11 13 1 1 1 12 12 14 4 4 4 13 13 26 5 5 7 5 5 6 6 6 15 16 16 21 8 8 9 7 7 8 18 18 33 1 2 3 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 28 29 30 15 16 16 17 20 20 35 36 36 5 11 22 11 22 22 10 12 23 12 23 23 11 13 24 13 24 24 12 14 25 14 25 25 13 26 27 26 27 27 7 17 17 6 18 18 15 19 19 21 31 31 9 17 17 8 32 32 33 34 34 110.3784 105.9857 109.9351 107.2461 127.0446 126.2756 106.5197 104.9345 112.0855 118.25 119.8486 119.0995 121.048 109.8822 106.9282 108.6176 115.4522 107.9977 107.7795 107.0345 109.663 110.4796 104.7434 112.3301 112.3149 110.1528 108.4696 112.5078 104.3443 109.2143 111.8402 106.0676 106.8345 108.2064 114.7675 109.9943 110.6315 111.3061 111.294 105.6152 109.2037 109.9288 109.4314 129.021 105.2841 125.6949 111.7202 123.151 125.1258 111.521 131.6545 116.821 122.9832 117.5414 119.4653 119.0261 118.9298 122.0441 128.2185 116.1589 115.6224 121.0605 120.7637 118.1751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 10 10 10 28 28 28 29 29 29 30 30 30 15 15 15 16 16 16 10 10 16 16 10 10 15 15 17 17 16 16 20 20 15 15 20 20 19 19 35 35 36 36 1 1 1 5 5 5 22 22 22 2 2 2 10 10 10 23 23 23 3 3 3 11 11 11 24 24 24 1 1 1 12 12 12 25 25 25 5 5 7 7 5 5 6 6 6 6 15 15 16 16 31 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 10 10 10 13 13 13 11 11 11 12 12 12 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 17 17 15 15 20 20 19 19 20 20 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 5 11 22 12 14 25 10 12 23 11 13 24 13 26 27 1 11 22 1 11 22 7 17 7 17 6 18 6 18 5 18 15 19 5 17 8 32 9 17 7 32 8 17 8 17 2 12 23 2 12 23 2 12 23 3 13 24 3 13 24 3 13 24 1 14 25 1 14 25 1 14 25 4 26 27 4 26 27 4 26 27 6 19 6 19 21 31 21 31 8 9 8 9 33 34 33 -122.7552 3.2435 119.3055 14.1367 137.0 -103.8529 -135.1506 -22.0636 102.2599 99.4067 -146.9642 -22.7031 -54.1902 67.8786 -173.4573 79.676 -41.3239 -162.0011 -95.0942 143.9059 23.2287 3.1457 -176.9664 178.7498 -1.3623 177.0943 -2.3071 1.4464 -177.9549 -0.8591 178.528 -0.0441 -179.3275 179.6825 -0.1843 0.047 179.9086 179.8826 -0.0399 0.0608 -179.8015 -179.5535 0.3665 -0.2605 179.6595 97.4053 -18.9883 -141.1657 -140.0088 103.5976 -18.5799 -19.2132 -135.6068 102.2158 28.7382 -87.5041 152.7756 143.3022 27.0599 -92.6604 -94.5105 149.2472 29.5269 -142.7856 99.5172 -25.9908 -25.3768 -143.074 91.418 92.5569 -25.1404 -150.6484 59.4706 -63.8007 176.1328 176.7325 53.4611 -66.6054 -58.0922 178.6365 58.57 0.9135 -179.6865 -179.1937 0.2063 -175.4324 5.7337 5.2476 -173.5863 179.1739 -0.7462 -0.0791 180.0008 -179.0776 0.6072 -0.2652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1594999999998 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2.650519 0.000000 2.854703 5.535912 4.620758 0.000000 2.409915 3.650847 4.782538 4.908029 0.000000 4.430649 5.818644 7.037233 6.496159 2.304073 0.000000 3.609476 4.562458 4.451427 5.129541 2.498577 3.641719 0.000000 5.727340 6.875281 6.864403 6.927668 4.112862 3.765317 2.460426 0.000000 6.685829 8.040673 8.617262 8.108383 4.687777 3.082932 4.234019 2.363870 0.000000 1.476752 2.418821 3.680776 4.291861 1.467326 3.713136 3.148341 5.261903 6.120356 0.000000 2.430667 1.459696 2.489687 4.818944 2.549792 4.789764 3.116049 5.471532 6.761066 1.547947 0.000000 2.425613 2.470291 1.474550 3.867653 3.407526 5.630940 3.153732 5.605449 7.239975 2.462546 1.561359 0.000000 1.494517 3.141021 2.447286 2.472165 3.491362 5.636535 3.803038 6.123450 7.510162 2.439557 2.450552 1.541127 0.000000 2.429338 4.637755 3.398642 1.463196 4.263934 6.091703 4.030266 6.046513 7.533813 3.611385 3.765956 2.587408 1.530703 0.000000 3.246761 4.464908 5.035624 5.220014 1.401612 2.329879 1.366340 2.734667 3.701129 2.568176 3.117499 3.625392 3.967326 4.391092 0.000000 3.385086 4.707500 6.151832 5.762968 1.427973 1.355399 3.608966 4.537504 4.352191 2.582945 3.839856 4.801959 4.700389 5.390136 2.267561 0.000000 4.344016 5.684161 6.454864 6.192295 2.244024 1.396746 2.480747 2.414246 2.444598 3.679204 4.433076 5.041273 5.260771 5.559109 1.421517 2.182611 0.000000 3.785126 4.954128 6.763237 6.192532 2.540202 2.499529 4.964922 5.989306 5.578976 3.095389 4.469744 5.541926 5.227476 6.058074 3.670940 1.460388 3.605848 0.000000 5.511745 6.810642 7.259055 6.998735 3.580731 2.576148 2.867274 1.375835 1.367282 4.945983 5.480446 5.891617 6.230707 6.300369 2.426407 3.592268 1.426969 4.981578 0.000000 4.888883 5.868085 5.573298 6.055840 3.632605 4.090239 1.369160 1.365775 3.600901 4.484890 4.440940 4.382602 5.037076 4.997783 2.268974 4.466530 2.712949 5.908237 2.353100 0.000000 5.092553 6.217855 8.120066 7.329879 3.788651 2.983643 6.088819 6.733020 5.847697 4.455959 5.800515 6.900775 6.557713 7.316349 4.739570 2.480543 4.324756 1.361924 5.554815 6.877844 0.000000 2.105155 2.372330 4.270794 4.924509 2.089043 3.994485 4.159972 6.135644 6.719000 1.101171 2.156317 3.293574 3.162184 4.445979 3.407307 2.691053 4.295062 2.670530 5.655770 5.465783 3.972267 0.000000 3.322445 2.116558 3.062334 5.674411 2.642750 4.610491 2.741704 4.916594 6.263902 2.217276 1.104818 2.228998 3.388074 4.519704 2.858966 3.884844 4.097524 4.711464 4.997777 3.924145 5.966101 2.811701 0.000000 2.972691 3.370052 2.153427 4.084391 3.478428 5.481362 2.419152 4.780840 6.633307 2.974264 2.188398 1.103335 2.203990 2.669529 3.252609 4.897319 4.646608 5.877116 5.267998 3.483276 7.202743 3.969638 2.402327 0.000000 2.119308 3.137762 2.473632 2.729831 4.310133 6.488725 4.862192 7.214100 8.549680 3.043306 2.960820 2.183060 1.106559 2.182012 4.967504 5.426130 6.245238 5.713330 7.283444 6.118016 7.017968 3.456054 4.007392 3.068448 0.000000 2.691903 4.991518 3.852453 2.134616 3.912402 5.506352 3.244664 5.047698 6.601224 3.638924 3.852581 2.787797 2.167198 1.111192 3.720051 5.024911 4.805055 5.912780 5.381877 4.046035 7.133093 4.618125 4.382621 2.455431 3.093977 0.000000 3.399679 5.070727 3.265226 2.056197 5.215862 7.099911 4.662727 6.675230 8.360619 4.481439 4.323313 2.897716 2.170784 1.103515 5.244784 6.417580 6.465957 7.105712 7.099837 5.529309 8.385116 5.304686 5.036556 2.919937 2.510634 1.807862 0.000000 3.614489 1.000346 1.975279 5.523882 4.428295 6.664702 4.967209 7.361251 8.731748 3.150181 1.983853 2.361350 3.126420 4.556874 5.100834 5.586193 6.407719 5.882246 7.450101 6.236888 7.167538 3.245844 2.630677 3.313718 2.936803 5.028970 4.775131 0.000000 4.405682 3.261168 0.988858 5.313894 5.262115 7.428500 4.503876 6.797173 8.712469 4.336739 2.996469 2.036282 3.250984 3.982412 5.294106 6.667087 6.700656 7.408436 7.349547 5.463507 8.757768 4.996981 3.247902 2.268472 3.415307 4.258277 3.715682 2.585866 0.000000 2.408535 5.409538 4.976026 0.992238 4.357501 5.792919 4.977276 6.686291 7.610757 3.851300 4.677655 4.028289 2.588985 1.996585 4.812184 5.033468 5.659086 5.359250 6.568709 5.945518 6.436404 4.389558 5.532899 4.297007 2.924784 2.429095 2.872150 5.569812 5.727561 0.000000 3.329133 4.347827 6.259534 5.793324 2.759029 3.443409 5.251456 6.644940 6.513336 2.748822 4.112658 5.170929 4.739421 5.717076 4.093939 2.193654 4.359071 1.095430 5.777844 6.359723 2.126621 2.038029 4.566080 5.696756 5.040025 5.772925 6.724671 5.243148 6.995887 4.985214 0.000000 5.508482 6.309341 5.594955 6.357722 4.559836 5.183698 2.095898 2.086884 4.449070 5.211841 4.917559 4.598384 5.375585 5.196020 3.263273 5.508210 3.806810 6.932189 3.321821 1.094192 7.944578 6.238224 4.385071 3.563941 6.427933 4.243016 5.521169 6.525511 5.318212 6.410172 7.312771 0.000000 5.669960 6.671824 8.704917 7.840928 4.680657 4.076387 7.071127 7.819740 6.916624 5.117152 6.455455 7.574020 7.134144 7.949389 5.742920 3.476205 5.408341 2.142660 6.648319 7.923346 1.094520 4.456584 6.714479 7.989218 7.453721 7.883855 9.008024 7.610065 9.404406 6.923198 2.465527 8.978641 0.000000 5.763979 6.958701 8.758362 7.909979 4.152812 2.700128 6.189897 6.420650 5.193868 5.093191 6.390964 7.467630 7.209438 7.852586 4.824953 2.731827 4.095253 2.139871 5.137635 6.779900 1.094885 4.772542 6.411558 7.626847 7.783810 7.526479 8.929866 7.914573 9.322308 7.022185 3.105602 7.870845 1.878408 0.000000 6.845821 8.248268 9.077547 8.391079 4.782336 2.791600 4.839862 3.287887 1.017939 6.248061 7.055098 7.670284 7.833054 7.938308 4.051453 4.142884 2.651238 5.184166 2.071496 4.420395 5.234447 6.704123 6.619012 7.181639 8.823009 7.075588 8.841838 9.014909 9.257773 7.790748 6.197936 5.347067 6.263655 4.459770 0.000000 7.514925 8.841125 9.239492 8.760247 5.591048 4.097861 4.793848 2.549280 1.017984 6.991322 7.524664 7.900918 8.231730 8.148338 4.490135 5.350439 3.356718 6.595389 2.063870 3.906727 6.852247 7.647445 6.971592 7.194919 9.299238 7.154137 8.904195 9.482396 9.252163 8.328725 7.520758 4.563812 7.914579 6.164437 1.772397 0.000000 0.4094235 0.2272186 0.1900668 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= 234 235 235 235 235 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 10893 LenP2D= 35092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.00D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 232 232 233 233 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1039.28151790715 -1039.26596614293 0.015551764216 -1039.53101132768 -0.265045184746 -1039.55128278574 -0.020271458058 -1039.59103061972 -0.039747833979 -1039.59481375357 -0.003783133855 -1039.59522947836 -0.000415724786 -1039.59526244051 -0.000032962150 -1039.59526870563 -0.000006265122 -1039.59522605511 0.000042650519 -1039.59522633672 -0.000000281613 -1039.59522631200 0.000000024721 -1039.59522653405 -0.000000222050 -1039.59522654598 -0.000000011932 -1039.59522654647 -0.000000000483 -1039.59522654650 -0.000000000031 -1039.59522654651 -0.000000000013 -1039.59522655 17 1.035452718665e+03 -5.976767961173e+03 2.128591543016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.57911345e-01 6.15005879e-01 2.22707444e-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 8 8 8 8 7 7 7 7 7 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 0.007818320 0.014643737 -0.017975747 0.016021302 0.025536549 0.014027286 0.028222128 0.000108473 0.003878168 0.007900383 -0.004949288 -0.025778003 -0.018235484 0.002486836 -0.003360693 -0.009877936 -0.005891380 -0.000543546 0.006198570 0.008140886 -0.001091360 -0.003339355 0.001686532 -0.001780628 0.003927124 0.003398515 -0.000871729 -0.015181056 0.002759624 -0.001320090 -0.021332585 0.000275924 0.001508576 -0.002034917 -0.009344251 -0.003031223 0.000937766 -0.012067553 0.003193074 0.005752963 -0.007867303 0.006003265 -0.011100304 -0.008549358 0.003345425 0.015921462 -0.007511280 0.010802833 0.011077462 0.008128667 0.001199061 0.016944213 -0.019236645 0.006057170 0.004653793 -0.004965612 0.004166513 -0.003120147 -0.001314355 -0.001135632 -0.018630071 0.019290431 -0.006166100 -0.005716069 -0.010143798 0.008852469 0.002448257 -0.001380052 -0.011278444 -0.005039935 0.004612001 -0.004604677 -0.004729848 -0.011310789 0.006139496 -0.000571806 0.000330584 0.007409053 -0.002235762 0.004178963 0.004122117 -0.003428757 -0.003922729 0.001795253 0.001724986 -0.000404488 0.003963747 -0.001859051 0.004497662 -0.002690097 0.000862362 0.003617396 -0.000027219 -0.002040045 0.005224903 -0.003559765 0.005757124 0.006953390 -0.005465920 -0.005006632 -0.005894667 0.004368514 -0.001437999 0.007466105 -0.004388160 -0.001250455 -0.008583631 0.004237013 0.028222128 0.008890472 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1039.61567374495 -1039.61568842016 -0.000014675208 -1039.61568814860 0.000000271556 -1039.61568860234 -0.000000453739 -1039.61568863092 -0.000000028580 -1039.61568864979 -0.000000018866 -1039.61568865003 -0.000000000241 -1039.61568865002 0.000000000009 -1039.61568865005 -0.000000000029 -1039.61568865 9 1.035025223922e+03 -5.924639802696e+03 2.102734078506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.801819 -18.783270 -18.765164 -18.752834 -14.076741 -14.034083 -14.014899 -14.011374 -14.006328 -10.010570 -10.004213 -9.990721 -9.987254 -9.974730 -9.971961 -9.971868 -9.960900 -9.948220 -9.945188 -9.931304 -9.915432 -0.983502 -0.968776 -0.950791 -0.931671 -0.919583 -0.912299 -0.872064 -0.834298 -0.803478 -0.743013 -0.720836 -0.706722 -0.692607 -0.636920 -0.619144 -0.604339 -0.581391 -0.560739 -0.548271 -0.536077 -0.513450 -0.508355 -0.494337 -0.485189 -0.471065 -0.463323 -0.447004 -0.443266 -0.436517 -0.421561 -0.418510 -0.413107 -0.400831 -0.397769 -0.386015 -0.378284 -0.370820 -0.364672 -0.353860 -0.337050 -0.333430 -0.323963 -0.302584 -0.295477 -0.284672 -0.280242 -0.271781 -0.267861 -0.257517 -0.242870 -0.240142 -0.232420 -0.228397 -0.215501 -0.210579 -0.200970 -0.094047 -0.050367 -0.045213 -0.009368 0.019076 0.043640 0.053773 0.059897 0.071554 0.078598 0.084162 0.090068 0.093025 0.100554 0.105920 0.110164 0.111633 0.117655 0.127235 0.133333 0.144883 0.148619 0.153259 0.157448 0.162886 0.173505 0.175273 0.183921 0.186737 0.188046 0.196772 0.215736 0.217459 0.223441 0.234096 0.237530 0.249276 0.252519 0.262506 0.265743 0.274530 0.280437 0.286276 0.300232 0.302876 0.307891 0.312169 0.321521 0.325242 0.335195 0.335416 0.342911 0.350824 0.353242 0.364036 0.365696 0.378226 0.384092 0.389167 0.393860 0.402312 0.408508 0.418160 0.428443 0.433722 0.440939 0.443108 0.452813 0.464909 0.473493 0.482991 0.492944 0.506031 0.512396 0.527399 0.537845 0.553513 0.565036 0.592851 0.595842 0.601321 0.605111 0.619185 0.626512 0.634427 0.642579 0.666215 0.686875 0.704170 0.716733 0.725562 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1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13241 0.85933 0.94510 0.92077 1.09532 1.19987 1.10877 0.28797 0.36781 0.36873 1.13233 0.85945 0.94358 0.91958 1.03181 1.09656 1.31393 0.25980 0.39523 0.50098 1.13234 0.85947 0.94257 0.91708 1.09679 1.23809 1.10401 0.38934 0.45433 0.33405 1.13236 0.85948 0.94793 0.90483 1.20592 1.22363 1.00621 0.41937 0.43356 0.30414 1.15921 0.83091 0.82625 0.73149 0.98119 1.00274 1.09909 0.09648 0.14016 0.34559 1.15978 0.83026 0.88369 0.78177 1.07562 0.91521 0.92236 0.22003 0.03899 0.26078 1.15971 0.83032 0.87924 0.75679 1.12181 0.90600 0.91434 0.27709 -0.02341 0.25916 1.15972 0.83040 0.88400 0.72855 0.98653 1.04392 0.90937 0.02953 0.22883 0.25295 1.15906 0.83134 0.82141 0.73944 0.96945 1.03902 1.14700 0.19593 0.25576 0.44898 1.17448 0.81398 0.75278 0.57975 0.75723 0.95379 0.81645 0.00069 0.15511 0.06952 1.17442 0.81404 0.74229 0.57670 0.85996 0.78670 0.90921 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0.24095 0.51196 0.26724 0.50867 0.24727 0.48627 0.16760 0.48635 0.17830 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 O O O O N N N N N 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 -0.286075 -0.453269 -0.468058 -0.437440 -0.213113 -0.088502 -0.081033 -0.053793 -0.607381 -0.073783 -0.150397 -0.251255 -0.038266 -0.335550 0.122078 0.249844 -0.084929 -0.153595 0.135437 -0.383885 -0.551075 0.249695 0.259483 0.300120 0.258065 0.203145 0.220695 0.368838 0.366641 0.354517 0.233554 0.242941 0.220805 0.244060 0.346131 0.335349 0.00000 -9.08995442e-01 -7.74795688e-03 9.11568114e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3104 -0.0197 2.3170 3.2721 -112.3854 -122.4966 -125.2141 -2.8795 16.5780 -11.8186 7.6466 -2.4646 -5.1820 -2.8795 16.5780 -11.8186 -151.3632 -4.3093 -0.7127 -12.9878 -37.9102 32.9453 0.5233 -3.6401 -30.8137 -31.2488 -3974.9904 -2105.2977 -1206.5004 166.9654 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-0.000007976 -0.000000675 -0.000009056 -0.000001190 -0.000008209 -0.000000948 -0.000004772 -0.000005008 0.000003531 -0.000002177 -0.000000867 0.000009833 -0.000000241 -0.000012527 0.000003909 -0.000001284 0.000005113 0.000001348 -0.000002980 0.000007318 0.000002367 -0.000001135 -0.000004518 0.000001048 -0.000002549 0.000006220 0.000001056 -0.000005234 0.000006741 -0.000010490 0.000002913 -0.000004298 0.000003601 0.000005612 0.000004650 -0.000002470 0.000002540 -0.000008144 -0.000004140 0.000003621 0.000000639 0.000000174 -0.000001884 0.000001391 -0.000007441 0.000001370 0.000005351 -0.000002039 -0.000000633 278.1594999999998 AuxInfo=1/0/N:21,18,14,20,13,16,17,12,11,19,15,10,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,4.3,6.3,7.3,10.3,11.3,14.2,15.2,16.2/rA:36OOOONN2N2N2NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1s5;s2s10;s3s11;s1s12;s4s13;s5s7;s5s6;s6s15;s16;s8s9s17;s7s8;s18;s10;s11;s12;s13;s14;s14;s2;s3;s4;s18;s20;s21;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000189898 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H15N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1594999999998 0 1 AuxInfo=1/0/N:21,18,14,20,13,16,17,12,11,19,15,10,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,4.3,6.3,7.3,10.3,11.3,14.2,15.2,16.2/rA:36OOOONN2N2N2NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1s5;s2s10;s3s11;s1s12;s4s13;s5s7;s5s6;s6s15;s16;s8s9s17;s7s8;s18;s10;s11;s12;s13;s14;s14;s2;s3;s4;s18;s20;s21;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9759.inp" -scrdir="/scratch/" chk=000189898-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000189898 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 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000200 0.000053 0.101698 0.028778 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.184736e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1747.2648437210 240 564 240 77 77 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 36 36 36 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 0 278.1594999999998 AuxInfo=1/0/N:21,18,14,20,13,16,17,12,11,19,15,10,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,4.3,6.3,7.3,10.3,11.3,14.2,15.2,16.2/rA:36OOOONN2N2N2NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1s5;s2s10;s3s11;s1s12;s4s13;s5s7;s5s6;s6s15;s16;s8s9s17;s7s8;s18;s10;s11;s12;s13;s14;s14;s2;s3;s4;s18;s20;s21;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.199798 0.000000 3.617092 2.650518 0.000000 2.854702 5.535912 4.620758 0.000000 2.409916 3.650848 4.782538 4.908028 0.000000 4.430650 5.818645 7.037233 6.496158 2.304073 0.000000 3.609476 4.562458 4.451427 5.129540 2.498576 3.641719 0.000000 5.727340 6.875281 6.864402 6.927667 4.112862 3.765317 2.460426 0.000000 6.685829 8.040673 8.617262 8.108383 4.687777 3.082932 4.234019 2.363871 0.000000 1.476752 2.418822 3.680776 4.291860 1.467326 3.713137 3.148340 5.261903 6.120356 0.000000 2.430667 1.459696 2.489687 4.818943 2.549792 4.789765 3.116049 5.471532 6.761065 1.547946 0.000000 2.425612 2.470291 1.474550 3.867652 3.407526 5.630941 3.153732 5.605448 7.239975 2.462546 1.561359 0.000000 1.494517 3.141021 2.447286 2.472164 3.491361 5.636534 3.803038 6.123450 7.510161 2.439556 2.450552 1.541127 0.000000 2.429338 4.637755 3.398642 1.463196 4.263934 6.091703 4.030265 6.046512 7.533812 3.611385 3.765956 2.587408 1.530703 0.000000 3.246760 4.464908 5.035623 5.220013 1.401611 2.329880 1.366340 2.734668 3.701129 2.568175 3.117498 3.625392 3.967325 4.391092 0.000000 3.385087 4.707500 6.151831 5.762968 1.427973 1.355399 3.608965 4.537504 4.352191 2.582945 3.839856 4.801959 4.700389 5.390136 2.267560 0.000000 4.344017 5.684162 6.454864 6.192295 2.244024 1.396746 2.480748 2.414247 2.444598 3.679204 4.433076 5.041273 5.260771 5.559109 1.421517 2.182611 0.000000 3.785127 4.954129 6.763237 6.192532 2.540203 2.499529 4.964922 5.989307 5.578976 3.095390 4.469745 5.541927 5.227476 6.058074 3.670939 1.460389 3.605848 0.000000 5.511746 6.810643 7.259055 6.998734 3.580730 2.576148 2.867274 1.375835 1.367281 4.945983 5.480446 5.891617 6.230707 6.300368 2.426408 3.592268 1.426970 4.981578 0.000000 4.888883 5.868086 5.573299 6.055840 3.632605 4.090240 1.369161 1.365775 3.600901 4.484890 4.440940 4.382603 5.037076 4.997783 2.268974 4.466530 2.712950 5.908238 2.353099 0.000000 5.092553 6.217855 8.120066 7.329878 3.788651 2.983643 6.088819 6.733020 5.847697 4.455959 5.800515 6.900775 6.557712 7.316349 4.739570 2.480544 4.324755 1.361923 5.554816 6.877845 0.000000 2.105155 2.372330 4.270793 4.924509 2.089044 3.994485 4.159972 6.135645 6.719000 1.101171 2.156317 3.293574 3.162185 4.445979 3.407307 2.691053 4.295062 2.670530 5.655770 5.465784 3.972267 0.000000 3.322446 2.116558 3.062333 5.674411 2.642750 4.610492 2.741704 4.916594 6.263901 2.217276 1.104818 2.228999 3.388074 4.519704 2.858966 3.884844 4.097524 4.711464 4.997777 3.924145 5.966101 2.811702 0.000000 2.972690 3.370052 2.153427 4.084390 3.478427 5.481362 2.419152 4.780840 6.633307 2.974264 2.188397 1.103335 2.203989 2.669529 3.252609 4.897318 4.646608 5.877116 5.267998 3.483276 7.202742 3.969638 2.402327 0.000000 2.119308 3.137763 2.473632 2.729831 4.310134 6.488726 4.862192 7.214099 8.549679 3.043306 2.960820 2.183060 1.106559 2.182012 4.967504 5.426130 6.245238 5.713330 7.283444 6.118016 7.017968 3.456054 4.007392 3.068447 0.000000 2.691902 4.991518 3.852453 2.134616 3.912402 5.506352 3.244663 5.047697 6.601224 3.638924 3.852580 2.787797 2.167197 1.111192 3.720050 5.024910 4.805055 5.912780 5.381877 4.046036 7.133093 4.618125 4.382620 2.455431 3.093976 0.000000 3.399678 5.070727 3.265227 2.056196 5.215861 7.099912 4.662727 6.675230 8.360619 4.481439 4.323312 2.897715 2.170784 1.103515 5.244784 6.417580 6.465958 7.105712 7.099837 5.529309 8.385115 5.304686 5.036556 2.919936 2.510633 1.807862 0.000000 3.614488 1.000345 1.975279 5.523881 4.428294 6.664702 4.967209 7.361251 8.731747 3.150180 1.983853 2.361350 3.126420 4.556873 5.100833 5.586192 6.407719 5.882246 7.450100 6.236888 7.167537 3.245843 2.630677 3.313718 2.936803 5.028969 4.775131 0.000000 4.405682 3.261168 0.988858 5.313894 5.262115 7.428501 4.503876 6.797173 8.712469 4.336739 2.996469 2.036282 3.250985 3.982411 5.294106 6.667087 6.700656 7.408437 7.349547 5.463508 8.757768 4.996981 3.247902 2.268472 3.415307 4.258277 3.715682 2.585866 0.000000 2.408535 5.409538 4.976026 0.992238 4.357501 5.792920 4.977276 6.686291 7.610757 3.851301 4.677655 4.028288 2.588984 1.996585 4.812184 5.033468 5.659087 5.359251 6.568710 5.945519 6.436404 4.389558 5.532899 4.297006 2.924784 2.429095 2.872150 5.569812 5.727561 0.000000 3.329133 4.347827 6.259534 5.793323 2.759029 3.443409 5.251455 6.644940 6.513336 2.748822 4.112658 5.170929 4.739421 5.717076 4.093939 2.193655 4.359071 1.095430 5.777844 6.359723 2.126621 2.038029 4.566080 5.696755 5.040026 5.772924 6.724670 5.243148 6.995887 4.985214 0.000000 5.508482 6.309341 5.594954 6.357721 4.559835 5.183698 2.095897 2.086884 4.449070 5.211841 4.917558 4.598383 5.375584 5.196019 3.263273 5.508210 3.806811 6.932189 3.321821 1.094191 7.944578 6.238224 4.385070 3.563940 6.427932 4.243015 5.521169 6.525510 5.318212 6.410171 7.312771 0.000000 5.669961 6.671825 8.704917 7.840928 4.680657 4.076387 7.071127 7.819741 6.916624 5.117153 6.455455 7.574021 7.134144 7.949389 5.742920 3.476206 5.408341 2.142660 6.648320 7.923347 1.094520 4.456584 6.714479 7.989218 7.453722 7.883855 9.008024 7.610065 9.404407 6.923199 2.465528 8.978641 0.000000 5.763979 6.958701 8.758362 7.909979 4.152812 2.700128 6.189897 6.420650 5.193869 5.093191 6.390964 7.467630 7.209437 7.852586 4.824953 2.731827 4.095253 2.139871 5.137635 6.779900 1.094885 4.772542 6.411558 7.626847 7.783810 7.526479 8.929865 7.914573 9.322309 7.022186 3.105601 7.870844 1.878408 0.000000 6.845821 8.248269 9.077547 8.391079 4.782336 2.791601 4.839863 3.287888 1.017940 6.248061 7.055098 7.670284 7.833054 7.938308 4.051453 4.142885 2.651238 5.184166 2.071496 4.420395 5.234448 6.704124 6.619013 7.181639 8.823009 7.075587 8.841838 9.014909 9.257774 7.790748 6.197936 5.347067 6.263656 4.459771 0.000000 7.514925 8.841126 9.239492 8.760246 5.591047 4.097861 4.793848 2.549281 1.017984 6.991322 7.524664 7.900917 8.231730 8.148338 4.490135 5.350439 3.356717 6.595390 2.063870 3.906727 6.852247 7.647445 6.971592 7.194919 9.299238 7.154137 8.904195 9.482396 9.252163 8.328725 7.520758 4.563812 7.914580 6.164438 1.772397 0.000000 C12H15N5O4 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 0 278.1594999999998 AuxInfo=1/0/N:21,18,14,20,13,16,17,12,11,19,15,10,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,4.3,6.3,7.3,10.3,11.3,14.2,15.2,16.2/rA:36OOOONN2N2N2NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1s5;s2s10;s3s11;s1s12;s4s13;s5s7;s5s6;s6s15;s16;s8s9s17;s7s8;s18;s10;s11;s12;s13;s14;s14;s2;s3;s4;s18;s20;s21;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4094235 0.2272186 0.1900668 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= 12246 NPrTT= 63321 LenC2= 10893 LenP2D= 35092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.00D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 232 232 233 233 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1039.31744412546 -1039.29567492705 0.021769198416 -1039.56110229584 -0.265427368798 -1039.57609278405 -0.014990488211 -1039.61128103336 -0.035188249310 -1039.61522275953 -0.003941726166 -1039.61561226174 -0.000389502209 -1039.61564391092 -0.000031649176 -1039.61565022867 -0.000006317750 -1039.61563387709 0.000016351581 -1039.61563440432 -0.000000527239 -1039.61563428946 0.000000114868 -1039.61563451352 -0.000000224067 -1039.61563452643 -0.000000012911 -1039.61563452721 -0.000000000774 -1039.61563452732 -0.000000000115 -1039.61563452733 -0.000000000003 -1039.61563453 17 1.035025477257e+03 -5.924640288609e+03 2.102734333103e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207013. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 6.42D+02 1.81D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 2.05D+02 2.29D+00. 108 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 1.11D+00 1.03D-01. 108 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 5.91D-04 2.45D-03. 89 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.09D-07 3.58D-05. 14 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.31D-11 2.49D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 2.11D-15 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 537 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.483 3.672 235.418 12.197 9.071 110.617 405.494 1.595 479.001 34.624 24.267 173.701 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3267.900S 2017-10-24T03:08:20.000+02:00 -18.80181 -18.78326 -18.76515 -18.75283 -14.07673 -14.03409 -14.01490 -14.01137 -14.00633 -10.01057 -10.00421 -9.99071 -9.98726 -9.97473 -9.97196 -9.97187 -9.96089 -9.94822 -9.94518 -9.93130 -9.91543 -0.98350 -0.96877 -0.95079 -0.93166 -0.91958 -0.91230 -0.87206 -0.83430 -0.80348 -0.74301 -0.72083 -0.70672 -0.69261 -0.63692 -0.61914 -0.60434 -0.58139 -0.56074 -0.54827 -0.53608 -0.51345 -0.50835 -0.49434 -0.48519 -0.47106 -0.46332 -0.44700 -0.44326 -0.43652 -0.42156 -0.41851 -0.41311 -0.40083 -0.39777 -0.38601 -0.37828 -0.37082 -0.36467 -0.35386 -0.33705 -0.33343 -0.32396 -0.30259 -0.29547 -0.28467 -0.28024 -0.27178 -0.26786 -0.25751 -0.24287 -0.24014 -0.23242 -0.22839 -0.21550 -0.21058 -0.20097 -0.09404 -0.05037 -0.04521 -0.00937 0.01908 0.04365 0.05377 0.05989 0.07156 0.07861 0.08416 0.09008 0.09303 0.10056 0.10592 0.11016 0.11164 0.11765 0.12724 0.13334 0.14488 0.14863 0.15327 0.15745 0.16290 0.17350 0.17528 0.18392 0.18674 0.18807 0.19678 0.21574 0.21746 0.22344 0.23411 0.23755 0.24926 0.25252 0.26250 0.26576 0.27453 0.28046 0.28630 0.30022 0.30289 0.30792 0.31217 0.32155 0.32523 0.33521 0.33544 0.34294 0.35081 0.35325 0.36406 0.36570 0.37821 0.38408 0.38916 0.39386 0.40235 0.40851 0.41819 0.42848 0.43370 0.44094 0.44313 0.45281 0.46493 0.47350 0.48301 0.49297 0.50606 0.51240 0.52737 0.53786 0.55353 0.56503 0.59287 0.59585 0.60133 0.60512 0.61920 0.62651 0.63444 0.64259 0.66624 0.68687 0.70419 0.71673 0.72560 0.73466 0.75595 0.76880 0.78521 0.79241 0.80919 0.82175 0.83491 0.84956 0.86159 0.87102 0.88075 0.90391 0.90765 0.91517 0.91945 0.93367 0.95046 0.95615 0.97509 0.98595 0.99256 1.02675 1.03159 1.04153 1.05163 1.05684 1.06420 1.08852 1.11731 1.12358 1.14572 1.15189 1.18197 1.19270 1.20597 1.22859 1.23832 1.28907 1.31342 1.32696 1.38631 1.41332 1.46761 1.48684 1.50317 1.57190 1.66057 1.69631 1.77664 1.79754 22.32117 22.40223 22.42413 22.48277 22.51006 22.54552 22.55530 22.58429 22.60842 22.63788 22.68130 22.70879 31.44067 31.49615 31.52938 31.54668 31.57512 41.48855 41.49407 41.54075 41.54614 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 O O O O N N N N N 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 -0.286084 -0.453306 -0.468055 -0.437458 -0.213193 -0.088500 -0.081070 -0.053782 -0.607354 -0.073991 -0.150097 -0.251447 -0.038071 -0.335462 0.122044 0.250092 -0.084813 -0.153778 0.135432 -0.383923 -0.551043 0.249696 0.259485 0.300146 0.258019 0.203086 0.220670 0.368816 0.366641 0.354508 0.233536 0.242913 0.220806 0.244056 0.346132 0.335349 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 O O O O N N N N N C C C C C C C C C C C C -0.286084 -0.084490 -0.101415 -0.082950 -0.213193 -0.088500 -0.081070 -0.053782 0.074127 0.175705 0.109387 0.048699 0.219948 0.088294 0.122044 0.250092 -0.084813 0.079757 0.135432 -0.141009 -0.086181 0.00000 8.85414638e-01 -3.29330928e-01 -8.74377139e-01 2.17482545e+02 3.67188902e+00 2.35417658e+02 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