Gaussian 09 GINC-KIMIK2069 CBGUSER 000234487 EM64L-G09RevD.01 18-Dec-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 302.1808999999998 0 1 AuxInfo=1/0/N:22,23,17,18,19,20,21,14,16,10,11,13,12,15,7,9,5,6,8,3,4,1,2/E:(1,2)(6,7)(22,23)/CRV:10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1/rA:46OOO1O1NNNNN2C3C3C3C3CC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s6s9s10;s5s7s9;s3s8s10;s7;s4s6s8;s1s2s14;s5;s6;s8;s1;s2;s20;s21;s14;s14;s7;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18628.inp" -scrdir="/scratch/" chk=000234487.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 000234487 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 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 14 14 14 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 16 20 16 21 13 15 10 12 17 11 15 18 12 14 26 13 15 19 11 12 11 13 16 24 25 27 28 29 30 31 32 33 34 35 36 22 37 38 23 39 40 41 42 43 44 45 46 1.4182 1.4567 1.437 1.4528 1.2178 1.2179 1.4147 1.4006 1.4636 1.3935 1.4302 1.4827 1.4111 1.486 1.034 1.4431 1.4253 1.4889 1.3868 1.3916 1.4212 1.4361 1.5452 1.1153 1.1189 1.1051 1.1046 1.1157 1.1048 1.1067 1.1045 1.1046 1.1062 1.1043 1.103 1.5165 1.1026 1.1043 1.517 1.1032 1.1044 1.0946 1.1002 1.0988 1.0958 1.0989 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 16 16 10 10 12 11 11 15 12 12 14 13 13 15 11 5 5 11 6 6 9 5 5 7 3 3 8 7 7 7 16 16 24 4 4 6 1 1 1 2 2 14 5 5 5 28 28 29 6 6 6 31 31 32 8 8 8 34 34 35 1 1 1 22 22 37 2 2 2 23 23 39 20 20 20 41 41 42 21 21 21 44 44 45 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 20 21 12 17 17 15 18 18 14 26 26 15 19 19 12 11 13 13 9 10 10 7 9 9 8 10 10 16 24 25 24 25 25 6 8 8 2 14 27 14 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 22 37 38 37 38 38 23 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 116.218 116.512 106.574 124.5515 128.6672 119.9041 120.2655 119.8292 115.7718 113.7846 110.5529 126.133 118.1181 115.7443 104.7149 105.734 129.9774 124.2842 128.292 120.3977 111.3102 123.3705 111.6366 124.7018 119.7167 128.3577 111.9249 112.8387 106.5171 111.1546 109.3188 109.5358 107.2718 120.4265 122.2179 117.3548 106.9046 104.9296 111.5823 106.7002 112.0974 114.0903 111.425 109.9043 110.7839 107.4381 109.4506 107.7111 110.1288 110.1225 110.1648 109.0572 109.012 108.3165 109.7515 110.4575 110.3809 109.1485 108.6699 108.3909 103.5295 108.9232 107.8239 112.7822 112.8196 110.5536 104.1021 109.3155 107.9561 112.4948 112.5221 110.1516 111.686 110.9225 111.3387 108.202 108.3793 106.0909 111.5264 111.1863 111.2394 107.9933 108.1506 106.5368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 16 16 16 21 21 21 16 16 16 12 12 17 17 10 10 17 17 10 10 10 12 12 12 15 15 18 18 11 11 18 18 11 11 11 15 15 15 14 14 26 26 12 12 12 26 26 26 15 15 19 19 13 13 19 19 13 13 13 15 15 15 12 12 11 11 5 5 13 13 5 5 11 11 7 7 7 24 24 24 25 25 25 1 1 1 37 37 37 38 38 38 2 2 2 39 39 39 40 40 40 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 16 16 16 20 20 20 16 16 16 21 21 21 10 10 10 10 12 12 12 12 17 17 17 17 17 17 11 11 11 11 15 15 15 15 18 18 18 18 18 18 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 19 19 19 19 19 19 11 11 12 12 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 2 14 27 22 37 38 1 14 27 23 39 40 11 13 11 13 7 9 7 9 28 29 30 28 29 30 9 10 9 10 4 8 4 8 31 32 33 31 32 33 5 9 5 9 16 24 25 16 24 25 3 10 3 10 4 6 4 6 34 35 36 34 35 36 6 10 5 7 6 9 6 9 3 8 3 8 1 2 27 1 2 27 1 2 27 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 -64.3029 -177.3736 58.5874 -175.4749 -55.2411 64.7643 115.7253 -132.4171 -6.8439 -172.3754 -51.9729 67.8507 1.6259 -179.1228 176.7807 -3.968 172.274 -1.785 -2.6143 -176.6734 -111.7783 7.1984 126.1119 62.2704 -178.7529 -59.8394 -179.8305 0.2824 -0.2311 179.8818 -179.6447 0.0421 0.7542 -179.559 179.2736 58.9655 -60.4475 -1.1268 -121.4348 119.1521 149.7516 -36.9689 20.0475 -166.6731 -96.5972 143.4486 26.9094 34.6503 -85.3039 158.1569 -179.5011 0.2183 1.3255 -178.9551 179.3704 -0.3103 -1.4389 178.8803 -17.8307 -138.2237 101.9208 162.9105 42.5174 -77.338 -179.9711 -0.0756 1.1576 -172.8071 178.919 -0.9859 -0.3866 179.7085 0.6962 -178.993 179.8241 0.1348 68.3444 -44.8707 -169.2286 -173.3264 73.4585 -50.8994 -56.0537 -169.2688 66.3733 -176.907 -56.1152 61.7842 65.5222 -173.6859 -55.7865 -60.6238 60.1681 178.0675 -179.9641 -59.3652 59.1999 61.7959 -177.6052 -59.0402 -63.3304 57.2685 175.8336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 276 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 46 46 46 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= 17020 NPrTT= 86457 LenC2= 14420 LenP2D= 44255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.28D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00148 0.00376 0.00508 0.00536 0.00593 0.00834 0.00854 0.00893 0.00966 0.00999 0.01150 0.01168 0.01264 0.01281 0.01425 0.01437 0.01480 0.01613 0.01720 0.01827 0.01857 0.03676 0.04358 0.04502 0.04721 0.05006 0.05420 0.05445 0.05560 0.05717 0.05717 0.05747 0.05771 0.05809 0.05995 0.07312 0.07347 0.07396 0.07486 0.07590 0.07631 0.07710 0.09130 0.10099 0.10998 0.11119 0.11904 0.13534 0.13569 0.15341 0.15590 0.15882 0.15935 0.15996 0.16000 0.16000 0.16000 0.16002 0.16009 0.16018 0.16028 0.16087 0.16173 0.16244 0.16414 0.19059 0.20879 0.21818 0.21993 0.22061 0.22690 0.23493 0.24756 0.24912 0.24994 0.24998 0.25002 0.25003 0.25017 0.25069 0.25084 0.25378 0.26431 0.27556 0.28100 0.30740 0.30805 0.31809 0.32084 0.32122 0.32703 0.32960 0.33029 0.33104 0.33164 0.33179 0.33183 0.33193 0.33206 0.33223 0.33314 0.33358 0.33373 0.33532 0.33696 0.33793 0.33815 0.33832 0.33931 0.34167 0.34292 0.34544 0.35394 0.36609 0.36651 0.37531 0.37790 0.38467 0.39306 0.40643 0.41017 0.41920 0.42219 0.43091 0.44048 0.45324 0.45867 0.47009 0.47341 0.86584 0.97231 RFO step: Lambda=-1.08992933D-08. 1 2 3 0.00198949 0.00000134 0.00000000 0.00000054 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 2.72030 2.79480 2.79615 2.79509 2.41407 2.39443 2.67863 2.63018 2.77266 2.62037 2.67863 2.78568 2.58087 2.76360 1.93082 2.73747 2.68132 2.79591 2.61647 2.59471 2.65253 2.69889 2.90296 2.09634 2.08242 2.10897 2.09089 2.08165 2.09043 2.07823 2.08431 2.08496 2.07877 2.08373 2.08334 2.88577 2.10471 2.09407 2.88643 2.09788 2.09815 2.08857 2.08505 2.08491 2.08839 2.08576 2.08549 1.99300 2.01631 1.85204 2.21056 2.22046 2.09265 2.10216 2.08837 2.13663 2.12068 2.02255 2.21496 2.05241 2.01581 1.80790 1.83241 2.28887 2.16190 2.19873 2.12038 1.96408 2.14087 1.96833 2.17394 2.11962 2.22078 1.94278 1.91629 1.93753 1.90284 1.89342 1.92585 1.88783 2.12845 2.12104 2.03369 1.93755 1.88121 1.93072 1.88024 1.89520 1.93860 1.93634 1.88076 1.93495 1.90022 1.90775 1.90309 1.87664 1.91933 1.92294 1.92683 1.92353 1.89476 1.86921 1.92376 1.92197 1.92945 1.93170 1.88812 1.87217 1.90577 1.90471 1.94180 1.94274 1.89606 1.87344 1.91575 1.91476 1.93559 1.93449 1.88993 1.92598 1.92549 1.93311 1.89382 1.89589 1.88854 1.92460 1.93211 1.93125 1.89049 1.89355 1.89070 -1.11563 3.11219 0.98963 -3.03414 -0.92791 1.14229 2.00177 -2.22546 -0.12437 -3.09644 -0.99124 1.08345 0.00093 -3.13890 -3.12456 0.01879 3.13552 0.00297 -0.02230 3.12834 -2.08716 -0.00851 2.07283 1.07386 -3.13067 -1.04933 -3.13571 0.00386 0.00806 -3.13555 3.14151 0.00016 -0.00224 3.13959 3.10963 1.01104 -1.07686 -0.02978 -2.12838 2.06691 3.08116 -0.07056 0.03081 -3.12091 -2.48907 1.70061 -0.37735 0.56607 -1.52743 2.67779 -3.13828 0.00372 0.00106 -3.14012 3.13763 -0.00420 -0.00175 3.13960 0.01602 -2.08380 2.11753 -3.12757 1.05580 -1.02606 -3.13728 0.00618 -0.00555 -3.13789 3.13882 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0.00003 0.00003 0.00003 0.00000 -0.00001 -0.00001 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00006 -0.00005 -0.00005 -0.00010 0.00004 0.00021 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00001 0.00000 0.00005 -0.00002 0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00017 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00003 -0.00003 0.00002 0.00000 -0.00007 0.00002 0.00006 0.00011 -0.00007 -0.00004 -0.00001 0.00000 0.00001 -0.00008 0.00003 0.00010 0.00002 -0.00012 0.00004 0.00000 0.00001 -0.00002 -0.00003 -0.00001 0.00004 0.00000 -0.00001 0.00002 0.00003 -0.00003 -0.00001 -0.00002 -0.00003 0.00006 0.00008 -0.00008 -0.00001 0.00000 -0.00003 -0.00003 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00004 0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00012 -0.00012 -0.00025 -0.00009 -0.00008 -0.00008 0.00071 0.00072 0.00071 0.00036 0.00036 0.00036 0.00016 0.00022 0.00011 0.00017 0.00010 -0.00010 0.00015 -0.00005 0.00027 0.00025 0.00030 0.00021 0.00019 0.00024 0.00024 0.00002 0.00018 -0.00004 -0.00002 0.00000 0.00004 0.00006 -0.00034 -0.00037 -0.00036 -0.00040 -0.00043 -0.00042 0.00014 0.00036 -0.00130 -0.00108 -0.00189 -0.00199 -0.00199 -0.00051 -0.00062 -0.00061 -0.00012 -0.00002 -0.00006 0.00004 0.00002 0.00000 -0.00004 -0.00006 -0.00071 -0.00078 -0.00079 -0.00066 -0.00073 -0.00073 -0.00009 0.00011 0.00000 -0.00021 0.00001 -0.00018 -0.00004 -0.00023 0.00008 -0.00003 0.00015 0.00004 0.00002 0.00009 0.00019 0.00006 0.00013 0.00024 0.00004 0.00011 0.00021 -0.00008 -0.00010 -0.00005 -0.00005 -0.00008 -0.00003 -0.00011 -0.00014 -0.00008 -0.00012 -0.00014 -0.00010 -0.00013 -0.00015 -0.00011 -0.00010 -0.00012 -0.00008 2.72020 2.79484 2.79636 2.79507 2.41406 2.39445 2.67862 2.63020 2.77267 2.62036 2.67864 2.78569 2.58081 2.76361 1.93082 2.73751 2.68129 2.79591 2.61650 2.59473 2.65253 2.69888 2.90296 2.09632 2.08243 2.10895 2.09090 2.08165 2.09042 2.07823 2.08431 2.08496 2.07877 2.08372 2.08336 2.88575 2.10471 2.09406 2.88643 2.09789 2.09815 2.08858 2.08504 2.08490 2.08839 2.08576 2.08549 1.99300 2.01623 1.85203 2.21059 2.22044 2.09264 2.10217 2.08837 2.13659 2.12085 2.02251 2.21495 2.05240 2.01583 1.80789 1.83243 2.28886 2.16189 2.19872 2.12040 1.96407 2.14090 1.96834 2.17392 2.11960 2.22081 1.94278 1.91622 1.93755 1.90290 1.89354 1.92578 1.88779 2.12844 2.12104 2.03370 1.93747 1.88124 1.93082 1.88026 1.89509 1.93865 1.93634 1.88077 1.93493 1.90019 1.90774 1.90313 1.87664 1.91932 1.92296 1.92686 1.92350 1.89475 1.86919 1.92373 1.92203 1.92953 1.93162 1.88811 1.87216 1.90574 1.90468 1.94183 1.94276 1.89609 1.87345 1.91576 1.91477 1.93557 1.93447 1.88993 1.92594 1.92550 1.93313 1.89381 1.89588 1.88856 1.92455 1.93215 1.93126 1.89048 1.89355 1.89071 -1.11575 3.11207 0.98939 -3.03423 -0.92799 1.14221 2.00248 -2.22475 -0.12366 -3.09608 -0.99088 1.08381 0.00110 -3.13868 -3.12444 0.01897 3.13561 0.00287 -0.02215 3.12829 -2.08689 -0.00826 2.07313 1.07407 -3.13049 -1.04909 -3.13547 0.00388 0.00824 -3.13559 3.14149 0.00016 -0.00220 3.13965 3.10929 1.01067 -1.07722 -0.03018 -2.12881 2.06649 3.08130 -0.07019 0.02951 -3.12199 -2.49096 1.69862 -0.37934 0.56556 -1.52805 2.67718 -3.13840 0.00370 0.00100 -3.14008 3.13765 -0.00420 -0.00179 3.13954 0.01530 -2.08458 2.11674 -3.12823 1.05508 -1.02679 -3.13737 0.00629 -0.00555 -3.13810 3.13883 -0.00472 -0.00441 3.13522 -0.00089 3.14016 -3.14037 0.00068 1.34496 -0.74697 -2.82041 -2.81802 1.37324 -0.70020 -0.75282 -2.84475 1.36500 -3.12753 -1.03500 1.05561 1.07243 -3.11822 -1.02761 -1.04506 1.04747 3.13808 3.14095 -1.05048 1.04594 1.04834 3.14009 -1.04667 -1.05147 1.04029 3.13671 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000005 0.007109 0.001989 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.405219e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 14 14 14 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 16 20 16 21 13 15 10 12 17 11 15 18 12 14 26 13 15 19 11 12 11 13 16 24 25 27 28 29 30 31 32 33 34 35 36 22 37 38 23 39 40 41 42 43 44 45 46 1.4395 1.4789 1.4797 1.4791 1.2775 1.2671 1.4175 1.3918 1.4672 1.3866 1.4175 1.4741 1.3657 1.4624 1.0217 1.4486 1.4189 1.4795 1.3846 1.3731 1.4037 1.4282 1.5362 1.1093 1.102 1.116 1.1065 1.1016 1.1062 1.0998 1.103 1.1033 1.1 1.1027 1.1025 1.5271 1.1138 1.1081 1.5274 1.1102 1.1103 1.1052 1.1034 1.1033 1.1051 1.1037 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 16 16 10 10 12 11 11 15 12 12 14 13 13 15 11 5 5 11 6 6 9 5 5 7 3 3 8 7 7 7 16 16 24 4 4 6 1 1 1 2 2 14 5 5 5 28 28 29 6 6 6 31 31 32 8 8 8 34 34 35 1 1 1 22 22 37 2 2 2 23 23 39 20 20 20 41 41 42 21 21 21 44 44 45 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 20 21 12 17 17 15 18 18 14 26 26 15 19 19 12 11 13 13 9 10 10 7 9 9 8 10 10 16 24 25 24 25 25 6 8 8 2 14 27 14 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 22 37 38 37 38 38 23 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 114.1907 115.5263 106.1138 126.6559 127.223 119.9001 120.4449 119.6549 122.4197 121.5061 115.8834 126.908 117.5946 115.4973 103.5852 104.9895 131.1427 123.8677 125.9777 121.4889 112.5333 122.6629 112.777 124.5579 121.4455 127.2415 111.3129 109.7951 111.0125 109.0248 108.4851 110.3432 108.1647 121.9515 121.5269 116.5216 111.0134 107.7856 110.622 107.7298 108.5872 111.0738 110.9439 107.7596 110.8645 108.8746 109.306 109.0392 107.5233 109.9694 110.1765 110.3992 110.2103 108.562 107.0977 110.2233 110.1209 110.5493 110.678 108.1816 107.2674 109.1923 109.1321 111.2572 111.311 108.6365 107.3401 109.7645 109.7074 110.9009 110.8379 108.2853 110.3504 110.3222 110.7589 108.508 108.6268 108.2052 110.2713 110.702 110.6526 108.317 108.4922 108.3293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 16 16 16 21 21 21 16 16 16 12 12 17 17 10 10 17 17 10 10 10 12 12 12 15 15 18 18 11 11 18 18 11 11 11 15 15 15 14 14 26 26 12 12 12 26 26 26 15 15 19 19 13 13 19 19 13 13 13 15 15 15 12 12 11 11 5 5 13 13 5 5 11 11 7 7 7 24 24 24 25 25 25 1 1 1 37 37 37 38 38 38 2 2 2 39 39 39 40 40 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 16 16 16 20 20 20 16 16 16 21 21 21 10 10 10 10 12 12 12 12 17 17 17 17 17 17 11 11 11 11 15 15 15 15 18 18 18 18 18 18 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 19 19 19 19 19 19 11 11 12 12 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 2 14 27 22 37 38 1 14 27 23 39 40 11 13 11 13 7 9 7 9 28 29 30 28 29 30 9 10 9 10 4 8 4 8 31 32 33 31 32 33 5 9 5 9 16 24 25 16 24 25 3 10 3 10 4 6 4 6 34 35 36 34 35 36 6 10 5 7 6 9 6 9 3 8 3 8 1 2 27 1 2 27 1 2 27 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 -63.9212 178.3154 56.7018 -173.8434 -53.1656 65.4484 114.693 -127.5097 -7.1258 -177.4128 -56.7938 62.0771 0.0535 -179.8458 -179.0238 1.0768 179.6518 0.1701 -1.2777 179.2406 -119.5854 -0.4876 118.7646 61.5277 -179.3745 -60.1222 -179.663 0.2212 0.4619 -179.6539 179.9955 0.0092 -0.1283 179.8854 178.1689 57.9281 -61.6995 -1.7066 -121.9474 118.425 176.5376 -4.0427 1.7652 -178.8151 -142.6134 97.4378 -21.6206 32.4334 -87.5154 153.4263 -179.81 0.2132 0.061 -179.9158 179.773 -0.2406 -0.1003 179.886 0.9178 -119.3927 121.3254 -179.1964 60.4931 -58.7888 -179.753 0.3539 -0.3177 -179.7879 179.841 -0.2605 -0.2503 179.6482 -0.0556 179.9196 -179.9384 0.0367 77.0593 -42.8034 -161.6083 -161.4643 78.673 -40.1319 -43.1358 -162.9985 78.1967 -179.1901 -59.2952 60.4847 61.4488 -178.6563 -58.8765 -59.8714 60.0235 179.8034 179.9701 -60.18 59.9335 60.0731 179.9229 -59.9635 -60.2387 59.6111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.1808999999998 AuxInfo=1/0/N:22,23,17,18,19,20,21,14,16,10,11,13,12,15,7,9,5,6,8,3,4,1,2/E:(1,2)(6,7)(22,23)/CRV:10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1/rA:46OOO1O1NNNNN2C3C3C3C3CC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s6s9s10;s5s7s9;s3s8s10;s7;s4s6s8;s1s2s14;s5;s6;s8;s1;s2;s20;s21;s14;s14;s7;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.293792 0.000000 6.571058 7.302067 0.000000 7.652105 9.243096 4.620251 0.000000 3.948763 4.465583 3.103486 5.425410 0.000000 5.588177 7.079637 4.150549 2.300624 3.587595 0.000000 2.924879 2.742974 5.573310 7.117161 2.475354 4.893670 0.000000 6.752462 8.004355 2.303906 2.316394 3.766488 2.439274 5.959894 0.000000 3.621481 4.761492 4.708825 4.793282 2.309931 2.501986 2.482741 4.154257 0.000000 4.745695 5.702146 2.390850 4.043493 1.414682 2.442441 3.612812 2.385959 2.318490 0.000000 4.533268 5.798617 3.672574 3.551866 2.260837 1.393465 3.566705 2.780390 1.386802 1.421156 0.000000 3.172341 3.775890 4.406793 5.742842 1.400619 3.568150 1.411142 4.568070 1.391642 2.256873 2.200075 0.000000 5.958161 6.925369 1.217797 3.657980 2.583496 2.935269 4.978964 1.443121 3.690362 1.436135 2.526166 3.668548 0.000000 2.351153 2.393483 6.798842 7.726445 3.722742 5.437590 1.485987 6.902986 2.961909 4.672991 4.274833 2.454165 6.088778 0.000000 6.653815 8.127437 3.635204 1.217912 4.210546 1.430156 5.988963 1.425286 3.770493 2.825612 2.444214 4.596417 2.557291 6.695690 0.000000 1.418183 1.437026 7.300513 8.497035 4.369208 6.290504 2.525497 7.580343 3.978764 5.379952 5.139773 3.368184 6.703852 1.545174 7.465054 0.000000 4.566671 4.516742 3.119027 6.545523 1.463571 4.937987 3.091912 4.573701 3.732196 2.547922 3.678905 2.581728 3.170179 4.456056 5.334557 4.869516 0.000000 5.962299 7.592054 5.633109 2.794489 4.742833 1.482685 5.474119 3.805311 3.006259 3.802728 2.494540 4.340653 4.417916 5.675611 2.520558 6.580276 6.173038 0.000000 8.108745 9.345274 2.760488 2.739157 5.071410 3.777136 7.375154 1.488899 5.642951 3.766415 4.267985 6.002029 2.514896 8.365687 2.468148 8.991395 5.634962 4.988405 0.000000 1.456695 2.861534 7.237783 8.499405 4.976257 6.621771 4.256528 7.554070 4.930768 5.724044 5.655090 4.462363 6.758966 3.726356 7.545914 2.441013 5.365998 7.029403 8.796681 0.000000 3.361911 1.452847 8.641130 10.662642 5.886241 8.502347 4.122149 9.427661 6.176963 7.139021 7.240365 5.223815 8.329434 3.588184 9.558350 2.457584 5.794451 8.953474 10.747282 3.448379 0.000000 2.335650 4.197876 6.748795 7.701289 5.019088 6.104885 4.972273 6.869807 4.961642 5.428660 5.358187 4.739247 6.253579 4.648288 6.850255 3.671022 5.529982 6.547713 7.994522 1.516478 4.927678 0.000000 4.388652 2.342238 8.658330 11.286381 6.173252 9.209049 4.754816 9.790404 6.962575 7.511842 7.879384 5.810296 8.556314 4.644098 10.128210 3.693192 5.712262 9.851902 11.010854 4.335171 1.517007 5.674487 0.000000 3.323657 2.755495 7.635545 8.555415 4.538108 6.255795 2.096292 7.773491 3.776248 5.532526 5.121054 3.283513 6.949814 1.115310 7.542736 2.184429 5.149223 6.396428 9.237604 4.590125 3.652178 5.653505 4.709400 0.000000 2.568218 3.361255 6.874767 7.109019 3.940778 4.829696 2.158739 6.603420 2.500313 4.581994 3.860902 2.570111 6.005821 1.118899 6.178652 2.189924 4.963390 4.831297 8.088196 3.973672 4.511563 4.642489 5.668065 1.799132 0.000000 3.031135 2.241459 5.602017 7.763112 2.633762 5.623401 1.034043 6.362307 3.343331 3.976899 4.245757 2.058529 5.215816 2.087175 6.589670 2.587130 2.736035 6.347480 7.702250 4.137432 3.574088 4.968287 3.938351 2.569685 2.996177 0.000000 2.094143 2.116850 8.358139 9.252479 5.436640 7.050552 3.496879 8.512603 4.784964 6.379129 6.000201 4.360665 7.716057 2.236684 8.284580 1.105090 5.974485 7.153988 9.935909 2.730583 2.520235 4.040292 3.984012 2.525956 2.625986 3.616144 0.000000 5.172242 4.709253 3.761778 7.161556 2.131481 5.519168 3.144647 5.227707 4.161089 3.229481 4.249771 2.954018 3.857543 4.602022 5.960833 5.190797 1.104585 6.692485 6.259951 6.071683 5.915566 6.425332 5.732856 5.079089 5.215361 2.722971 6.272484 0.000000 5.411841 5.525185 2.286620 6.337417 2.121018 5.081799 4.166784 4.161933 4.405177 2.651930 4.008441 3.461320 2.720928 5.510971 5.172541 5.874180 1.115713 6.452310 4.990370 6.074492 6.764617 6.016840 6.581349 6.243218 5.934359 3.847343 6.976658 1.789850 0.000000 4.048085 3.828420 3.870432 7.271053 2.123713 5.599540 3.137229 5.345121 4.176858 3.302680 4.309877 2.929934 3.965275 4.311292 6.066487 4.378003 1.104799 6.762349 6.397001 4.634522 5.001586 4.905481 4.816321 5.037453 4.951348 2.519728 5.463222 1.803726 1.793148 0.000000 6.957188 8.663495 6.092574 2.338686 5.665152 2.133657 6.565918 4.001415 4.089469 4.576045 3.407757 5.393473 4.914684 6.775751 2.582892 7.642147 7.053489 1.106697 4.922057 7.941573 10.021043 7.324633 10.914151 7.493829 5.912380 7.421068 8.191043 7.596502 7.212208 7.675921 0.000000 5.332296 7.149512 6.109169 3.563568 4.894330 2.131943 5.337857 4.443292 2.976185 4.139483 2.795759 4.317409 4.908700 5.287847 3.253123 6.020999 6.341509 1.104539 5.669779 6.317351 8.443475 5.809223 9.443845 6.060745 4.356690 6.211224 6.485956 6.941145 6.714813 6.765936 1.800843 0.000000 6.199086 7.602583 6.105848 3.547808 4.915910 2.132558 5.312081 4.430539 2.998722 4.145891 2.806419 4.336940 4.904729 5.484821 3.240037 6.587151 6.342976 1.104649 5.643389 7.404855 8.949280 7.130328 9.876786 6.040822 4.624915 6.259241 7.125538 6.694820 6.729823 6.990255 1.800425 1.790851 0.000000 8.235372 9.339059 2.323651 3.796594 5.123102 4.559175 7.550427 2.133973 6.105523 3.987246 4.788391 6.234292 2.578211 8.626665 3.383333 9.138831 5.410078 5.876636 1.106247 8.813169 10.697285 8.010646 10.818359 9.516434 8.476685 7.732151 10.127454 6.058307 4.596696 6.105914 5.912074 6.474628 6.535192 0.000000 8.460320 9.902999 3.679007 2.506476 5.810168 4.028900 8.034834 2.141425 6.129052 4.465486 4.752439 6.634280 3.344072 8.895603 2.642042 9.446377 6.472828 5.041163 1.104322 9.060122 11.290447 8.111194 11.630850 9.814537 8.521448 8.407916 10.332021 7.182417 5.865683 7.147046 4.783313 5.643833 5.829240 1.801321 0.000000 8.871674 9.996236 3.322507 2.974123 5.599332 4.189377 7.838928 2.139495 6.103651 4.312102 4.749035 6.494974 3.122748 8.883264 2.888955 9.648964 6.143025 5.300194 1.103047 9.662563 11.418923 8.944275 11.671366 9.674278 8.597163 8.203751 10.601210 6.609869 5.506352 7.015194 5.153975 6.131637 5.799220 1.794918 1.790214 0.000000 2.092680 3.239510 8.299135 9.266941 5.938052 7.362846 4.908214 8.493859 5.619173 6.676877 6.460110 5.262764 7.764985 4.078824 8.368270 2.674115 6.380548 7.590895 9.762025 1.102559 3.467316 2.193227 4.555302 4.784980 4.252513 4.851279 2.493037 7.019669 7.137951 5.656163 8.492348 6.781711 7.915618 9.831177 9.980575 10.620261 0.000000 2.079927 2.551546 7.216885 9.061613 5.031191 7.197123 4.369516 7.863502 5.436253 5.944865 6.115998 4.705290 6.909138 4.066539 8.038678 2.728693 5.111609 7.767360 9.053204 1.104261 2.961813 2.194997 3.522596 4.845545 4.566324 3.986023 3.141469 5.765613 5.799463 4.219083 8.701581 7.151809 8.122856 8.945999 9.399160 9.915837 1.813815 0.000000 3.282742 2.094807 9.055589 10.870063 6.395863 8.762602 4.781864 9.736911 6.548653 7.547197 7.579413 5.728994 8.711688 4.076998 9.813255 2.671299 6.397044 9.146132 11.041846 2.963169 1.103232 4.450469 2.190680 4.281700 4.825029 4.333282 2.461714 6.670598 7.308503 5.546451 10.177181 8.525280 9.232272 10.997310 11.493023 11.786066 2.728662 2.535470 0.000000 3.963395 2.078370 9.321141 11.128476 6.420080 8.897438 4.345606 10.002938 6.470806 7.673577 7.651369 5.595273 8.940707 3.627290 10.041247 2.768882 6.416920 9.227998 11.372264 4.255458 1.104351 5.757019 2.191876 3.362472 4.532173 3.930464 2.567852 6.404228 7.450457 5.742456 10.313359 8.724625 9.101235 11.391644 11.936258 11.981598 4.117621 3.948176 1.810020 0.000000 3.321571 4.929703 7.391067 8.447291 5.934697 7.018778 5.986330 7.600991 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2.502663 6.083805 9.142160 11.266311 3.529452 0.000000 2.420752 4.353061 9.215131 10.245494 6.704942 8.226277 5.253150 9.431510 6.358282 7.538985 7.303396 5.942686 8.675213 4.808103 9.290378 3.744257 6.975314 8.363128 10.709951 1.527085 5.033904 0.000000 4.617885 2.422287 9.295974 11.819302 6.586219 9.573723 4.776510 10.348887 7.190978 7.980082 8.234400 6.067735 9.128931 4.723536 10.604004 3.796473 6.109113 10.093272 11.629842 4.574156 1.527434 5.968971 0.000000 3.337398 2.824780 7.397191 8.111113 4.328835 5.785925 2.129030 7.364389 3.410213 5.224832 4.731422 3.071020 6.629358 1.109334 7.078517 2.161271 5.020462 5.865473 8.820750 4.573898 3.657319 5.734690 4.775830 0.000000 2.538549 3.384580 6.939633 7.155244 3.960897 4.829925 2.098503 6.609148 2.526812 4.615834 3.892261 2.589105 6.033138 1.101971 6.179201 2.179722 4.933633 4.793585 8.084762 3.963665 4.538304 4.727909 5.743092 1.790855 0.000000 3.161177 2.210659 5.666672 7.819103 2.668027 5.610105 1.021746 6.386206 3.343923 4.011058 4.247461 2.089900 5.258478 2.118317 6.597564 2.567094 2.724943 6.294509 7.725760 4.285710 3.555587 5.282633 4.008497 2.674628 2.964067 0.000000 2.109351 2.118395 8.908105 9.788076 5.789956 7.451110 3.408165 9.026979 5.047385 6.820388 6.390168 4.596901 8.223461 2.199600 8.759988 1.116018 6.231959 7.451169 10.482679 2.703822 2.492601 4.055317 3.988749 2.399252 2.663991 3.570080 0.000000 5.593073 4.586146 3.890784 7.310300 2.130161 5.563878 3.062297 5.349922 4.147964 3.295417 4.269815 2.918811 3.978362 4.473992 6.057681 5.159861 1.106453 6.699836 6.401692 6.643083 5.707493 7.423752 5.591299 4.806961 5.118027 2.592866 6.146077 0.000000 6.329291 5.885724 2.348865 6.429331 2.086187 5.079461 4.070116 4.225806 4.369460 2.650952 3.977246 3.413362 2.777456 5.526448 5.215788 6.252280 1.101560 6.425531 5.067945 7.369228 7.147628 7.824402 7.081493 6.059268 5.901279 3.826496 7.320552 1.796175 0.000000 4.782691 4.364423 3.900105 7.296954 2.128985 5.548452 3.059001 5.345339 4.135130 3.289854 4.256828 2.909035 3.978561 4.435375 6.045943 4.817136 1.106205 6.679176 6.400874 5.681410 5.648053 6.179587 5.631500 5.137425 4.921597 2.583406 5.916493 1.804785 1.797816 0.000000 7.866368 8.924251 6.095529 2.304753 5.601155 2.087758 6.440646 3.924883 4.019784 4.521961 3.365177 5.305320 4.854533 6.659880 2.513484 7.974174 7.011701 1.099754 4.840663 9.229512 10.240639 9.276259 11.185254 6.950143 5.871596 7.356223 8.522837 7.596200 7.164866 7.567826 0.000000 6.179052 7.464698 6.136794 3.599995 4.839461 2.121348 5.181652 4.406923 2.906801 4.106729 2.776269 4.227066 4.878325 5.212218 3.233693 6.397557 6.283151 1.102969 5.627141 7.503009 8.773396 7.526234 9.814469 5.640941 4.311462 6.138586 6.920775 6.897078 6.661557 6.640870 1.808756 0.000000 6.868003 7.653092 6.144857 3.564187 4.877609 2.124209 5.234436 4.396621 2.953567 4.130951 2.804893 4.276091 4.886116 5.294525 3.215185 6.709641 6.326351 1.103311 5.605840 8.297764 8.871239 8.610860 9.854162 5.394052 4.574310 6.196782 7.167414 6.706415 6.698034 6.925856 1.806962 1.791257 0.000000 9.579273 9.855800 2.250468 3.807696 5.044764 4.498185 7.409942 2.087127 6.014376 3.894349 4.691273 6.134442 2.484921 8.600932 3.356282 9.712555 5.397395 5.823998 1.100037 10.791635 11.248208 10.862541 11.469887 9.078230 8.447847 7.697012 10.699197 6.076544 4.599322 6.085957 5.831811 6.454417 6.434970 0.000000 9.701357 10.382430 3.558072 2.710372 5.701086 4.070867 7.866382 2.129035 6.071861 4.370776 4.705957 6.524945 3.229900 8.864866 2.741114 9.992557 6.377955 5.127880 1.102665 10.916387 11.829741 10.805418 12.250560 9.404966 8.488943 8.328135 10.922820 7.183479 5.767442 6.951353 4.874351 5.683335 5.933890 1.810384 0.000000 10.117394 10.481302 3.578034 2.687263 5.709296 4.059432 7.867847 2.127592 6.066021 4.376186 4.701763 6.527090 3.240603 8.877281 2.727005 10.157269 6.398224 5.112601 1.102457 11.439675 11.863477 11.551644 12.244844 9.222312 8.589976 8.337962 11.041333 6.976804 5.794264 7.199867 4.867019 5.939350 5.638345 1.811621 1.786033 0.000000 2.123854 3.277757 9.898394 10.917761 6.990450 8.688086 4.936258 10.123829 6.464715 8.000283 7.669258 5.986971 9.305052 4.072970 9.914524 2.665266 7.266919 8.713799 11.515080 1.113767 3.470059 2.192201 4.682242 4.673478 4.247772 4.926687 2.434417 7.411271 8.278665 6.619841 9.723386 7.971286 8.682872 11.687214 11.780994 12.234481 0.000000 2.118845 2.658853 8.961366 10.715949 6.235065 8.530553 4.475816 9.570575 6.318091 7.380249 7.366535 5.525503 8.572454 4.142025 9.612717 2.755461 6.189330 8.858163 10.883772 1.108133 3.079206 2.188595 3.821170 4.897226 4.571589 4.152141 3.127667 6.347035 7.143067 5.379476 9.882923 8.218676 8.929795 10.896654 11.184598 11.679867 1.804784 0.000000 3.386749 2.128537 9.922197 11.700470 6.949598 9.380125 4.751215 10.564419 6.934173 8.223291 8.155297 6.089947 9.517874 4.125104 10.567189 2.749012 6.864935 9.627082 11.945690 3.019325 1.110150 4.491872 2.185261 4.295301 4.896292 4.337318 2.501047 6.606458 7.924139 6.318575 10.715809 9.145083 9.403168 11.959270 12.435327 12.586372 2.737500 2.584036 0.000000 4.014011 2.127923 9.550406 11.221315 6.532180 8.891098 4.270544 10.123614 6.432414 7.786378 7.675720 5.620008 9.103745 3.614487 10.095242 2.788187 6.529067 9.119674 11.519465 4.257711 1.110294 5.783945 2.184573 3.336613 4.542816 3.925445 2.475849 6.055066 7.606597 6.259122 10.215991 8.803859 8.719965 11.558404 12.129749 12.029372 4.013344 4.011349 1.799621 0.000000 3.394047 5.039446 10.159852 11.304399 7.711335 9.315650 6.251887 10.463987 7.456781 8.578977 8.391450 6.996581 9.681306 5.795395 10.355907 4.597857 7.871994 9.451318 11.712276 2.174257 5.483678 1.105226 6.307063 6.668897 5.775021 6.187671 4.780564 8.292921 8.701608 7.008019 10.349520 8.595714 9.706281 11.829509 11.782713 12.579989 2.546251 2.533970 4.774886 6.281951 0.000000 2.663069 4.521559 8.434521 9.693391 6.152768 7.771600 5.060279 8.754472 6.057048 6.940181 6.841301 5.580812 7.971007 4.916537 8.721925 4.050413 6.349555 8.059009 9.965562 2.172494 5.410049 1.103359 6.178564 5.943036 4.840039 5.047181 4.614282 6.912060 7.105972 5.495635 8.941716 7.261717 8.416832 10.063700 10.027249 10.859949 3.106500 2.533562 5.035205 6.238729 1.792521 0.000000 2.679426 4.916758 9.429536 9.930881 6.925754 7.960261 5.483435 9.366773 6.226356 7.606526 7.180760 6.050489 8.762553 4.874782 9.067410 4.002397 7.407841 7.919580 10.660707 2.177968 5.645525 1.103285 6.744547 5.777124 4.555744 5.708943 4.190519 7.904919 8.249590 6.715598 8.784379 7.000869 8.175358 10.921857 10.697284 11.465095 2.534974 3.105890 5.117895 6.247430 1.793797 1.787533 0.000000 5.492343 3.394608 10.360070 12.870886 7.664416 10.611156 5.811193 11.423424 8.207868 9.055040 9.283352 7.120154 10.205417 5.635334 11.662648 4.650511 7.174703 11.082766 12.705193 5.281548 2.173486 6.680043 1.105128 5.571871 6.639491 5.079672 4.632479 6.602732 8.129923 6.711973 12.179021 10.797506 10.793908 12.539524 13.341027 13.299649 5.211864 4.524920 2.529204 2.529395 6.891275 6.992987 7.454641 0.000000 5.049524 2.678039 8.716630 11.408961 6.120631 9.214247 4.511951 9.856973 6.902209 7.515621 7.861599 5.722921 8.606886 4.681723 10.181458 4.092766 5.559394 9.819403 11.099413 5.279806 2.177899 6.662962 1.103738 4.623585 5.765131 3.683281 4.414403 4.888668 6.492852 5.232857 10.899563 9.659107 9.541044 10.898740 11.793554 11.661063 5.483774 4.585802 3.104218 2.531171 7.116568 6.760546 7.400006 1.790596 0.000000 4.566753 2.675204 9.114842 11.873525 6.556807 9.680149 4.962711 10.301778 7.365526 7.960011 8.323531 6.178109 9.036262 5.081222 10.642471 4.063917 5.942565 10.286069 11.533664 4.347110 2.177166 5.582731 1.103596 5.350690 6.043239 4.112364 4.427497 5.548178 6.854489 5.297528 11.363035 9.965808 10.162457 11.315396 12.100788 12.226803 4.636824 3.413500 2.533479 3.103217 5.835748 5.672415 6.478273 1.792456 1.789492 0.000000 0.4771021 0.1071199 0.0984851 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= 263 264 264 266 266 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17020 NPrTT= 86457 LenC2= 13824 LenP2D= 42172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.19D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 261 261 261 261 262 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1120.04513565755 -1119.77294783124 0.272187826306 -1120.38347981300 -0.610531981753 -1120.48900468239 -0.105524869398 -1120.53089065951 -0.041885977115 -1120.54097329785 -0.010082638343 -1120.54212390269 -0.001150604834 -1120.54221528939 -0.000091386703 -1120.54223363653 -0.000018347135 -1120.54235255015 -0.000118913621 -1120.54235419133 -0.000001641187 -1120.54235372645 0.000000464881 -1120.54235626978 -0.000002543331 -1120.54235639442 -0.000000124634 -1120.54235640148 -0.000000007058 -1120.54235640211 -0.000000000636 -1120.54235640222 -0.000000000108 -1120.54235640223 -0.000000000014 -1120.54235640 18 1.115810197281e+03 -6.731598359123e+03 2.438176932005e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250482 IEndB= 250482 NGot= 402653184 MDV= 402495795 LenX= 402495795 LenY= 402419178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.48162093e+00 -3.27603146e-01 6.52350163e-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 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013483140 -0.005953195 -0.013610344 0.001243707 0.002464855 0.012622047 0.002676205 0.066778408 0.048690145 0.050534319 -0.007347668 -0.044624276 0.002711878 -0.008522757 -0.001792096 -0.005107274 -0.001931865 0.002387322 0.005618942 0.016165302 -0.023626656 0.001749501 -0.005379693 -0.007065684 -0.005819929 0.003699629 0.008910199 0.000997673 -0.009638213 -0.009468717 -0.003211616 0.014508973 0.012704157 0.009158463 -0.003805380 -0.003756846 -0.004621876 -0.056147589 -0.040211105 -0.001844663 -0.025927158 0.002368104 -0.044205172 0.004214974 0.036792611 0.023042907 0.002005205 0.003827287 -0.000401730 0.009023749 0.004979290 0.001026993 -0.000315157 -0.001110375 -0.001564658 0.002601999 -0.000799774 0.007742927 0.001261979 0.001632020 0.002131441 0.000891326 0.005724238 0.001085345 0.005715017 -0.005537025 -0.005833728 0.003089419 0.005023954 -0.002052762 0.003887669 -0.005088918 -0.000267789 0.007712765 0.009896146 0.001756755 -0.004000965 0.000777858 -0.004678113 -0.005347560 0.000490764 -0.000968909 -0.001643166 0.000551030 -0.003729287 -0.008769691 -0.003385570 -0.001493078 -0.001033747 0.000204215 -0.002248043 0.004247290 0.005025375 -0.000147407 0.000701844 0.001218879 -0.000544916 0.000978595 0.000634185 -0.002991553 -0.005857492 0.000451558 -0.001731278 -0.003203152 0.001307250 0.000831552 -0.000781719 -0.000102221 -0.006567393 0.000110633 -0.003172212 -0.003981567 0.004018818 -0.001452068 -0.005536467 0.000386274 -0.001340313 -0.007027113 -0.001216396 0.001300824 -0.003976708 0.005180507 -0.003108324 0.000249214 0.001274045 0.003747678 -0.001345041 -0.003544349 -0.001904542 -0.006039472 0.000348687 0.001603398 0.001488804 -0.003500598 0.002088428 0.000407775 0.002599549 -0.003801894 0.066778408 0.013296100 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1120.56471748375 -1120.56475142332 -0.000033939563 -1120.56475127394 0.000000149376 -1120.56475156944 -0.000000295496 -1120.56475157764 -0.000000008207 -1120.56475158482 -0.000000007172 -1120.56475158523 -0.000000000413 -1120.56475158532 -0.000000000085 -1120.56475158533 -0.000000000018 -1120.56475159 9 1.115428732115e+03 -6.602952802146e+03 2.373945774679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250482 IEndB= 250482 NGot= 402653184 MDV= 402495795 LenX= 402495795 LenY= 402419178 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 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 -18.786848 -18.779309 -18.726614 -18.725641 -14.058886 -14.051029 -14.040337 -14.030303 -13.989404 -10.023120 -10.015400 -10.004744 -9.999533 -9.969375 -9.968410 -9.956701 -9.946053 -9.937382 -9.932857 -9.919531 -9.907811 -9.906936 -9.895761 -0.981144 -0.968590 -0.952046 -0.930177 -0.926675 -0.881977 -0.858615 -0.840113 -0.816164 -0.730742 -0.707806 -0.694622 -0.674417 -0.659646 -0.646267 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0.283564 0.289297 0.295440 0.299526 0.303271 0.315361 0.321902 0.325299 0.333113 0.338362 0.340299 0.342889 0.359593 0.364125 0.367659 0.379696 0.381109 0.392506 0.397803 0.402242 0.411707 0.419253 0.430702 0.435357 0.441021 0.447398 0.452096 0.463552 0.484486 0.488347 0.495986 0.499452 0.501321 0.525519 0.540743 0.552369 0.583286 0.588362 0.605029 0.633914 0.638457 0.652843 0.677506 0.682168 0.700975 0.709753 0.731799 0.752479 0.762240 0.782679 0.788099 0.800027 0.801918 0.830229 0.833786 0.837990 0.844557 0.858855 0.867601 0.875929 0.892825 0.896487 0.899570 0.906888 0.927550 0.929195 0.935790 0.950995 0.959828 0.977262 0.986675 0.997783 1.012148 1.023963 1.032009 1.042013 1.049304 1.061212 1.063559 1.068774 1.072012 1.075994 1.080812 1.089176 1.098091 1.099637 1.116355 1.130782 1.137789 1.155862 1.166259 1.184292 1.202574 1.230761 1.246237 1.251208 1.262626 1.283568 1.289927 1.310896 1.331935 1.439711 1.454763 1.471624 1.516703 1.552648 1.677658 1.693006 1.732998 1.801615 22.332321 22.412383 22.441918 22.477179 22.484108 22.527117 22.543480 22.567266 22.577743 22.592289 22.604825 22.618357 22.625910 22.724982 31.481484 31.499756 31.517257 31.525594 31.588998 41.501159 41.547415 41.568357 41.583681 29.117799 29.116679 29.117692 29.117889 22.045338 22.044915 22.045774 22.045605 22.046667 15.959056 15.961017 15.956352 15.956800 15.952913 15.960185 15.959799 15.956856 15.957146 15.951665 15.957120 15.957054 15.956659 15.956495 2.346347 2.058958 1.999775 2.502175 2.630988 2.152601 1.986084 2.204223 2.018222 1.593184 1.702624 1.546467 1.610819 1.582760 1.797692 1.682111 1.738961 1.591368 1.625269 1.596463 1.621338 1.566114 1.552059 1.580947 1.459938 1.467900 1.642951 1.130065 1.364320 1.399091 1.313185 1.145304 1.249776 1.609199 1.292756 1.147764 1.727258 1.255593 1.430011 1.397138 1.427439 1.418789 1.158750 1.930604 1.287094 1.333682 1.502749 1.177974 1.278953 1.208164 1.739356 1.530687 1.987743 1.953910 1.651607 1.752585 2.079677 1.982103 2.290211 2.337775 2.087178 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2.765006 2.937930 2.607038 2.754921 2.848904 3.004499 3.001666 2.911935 2.895800 2.960295 2.785428 2.856047 2.964060 2.874901 2.915298 2.805099 2.759865 2.760927 2.757050 2.839355 2.668309 2.679520 2.614694 2.622054 2.686295 2.572359 2.566210 2.747002 2.639018 2.596344 2.624640 2.616993 2.556116 2.705595 2.834668 2.646767 2.719627 2.720124 2.876325 2.903946 2.777108 2.838325 2.821875 2.783003 2.980079 2.959584 2.933734 3.049889 3.055143 3.804850 3.984790 4.087651 3.944753 4.378868 5.197675 5.197909 5.215746 5.185234 57.400965 57.402200 57.398376 57.402613 57.399304 57.411976 57.392417 57.392794 57.394864 57.386149 57.382419 57.401887 57.382109 57.396695 80.073205 80.072946 80.072103 80.072301 80.069033 105.845700 105.847833 105.844570 105.842838 1.115428732115D+03 PT9307.800S 2017-12-18T14:55:19.000+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 O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.226582 -0.280730 -0.267087 -0.244773 -0.213907 -0.182745 -0.331096 -0.233806 -0.131294 0.110055 0.105668 0.239822 0.166055 -0.442768 0.201906 -0.000214 -0.682631 -0.619980 -0.605357 -0.211410 -0.231712 -0.690068 -0.686525 0.218007 0.269332 0.318021 0.203978 0.238935 0.306026 0.236067 0.267747 0.242551 0.243295 0.263188 0.251494 0.241809 0.185072 0.213345 0.200654 0.209874 0.204551 0.238294 0.232305 0.213574 0.231654 0.229410 0.00000 -14.05103 -14.04034 -14.03030 -13.98940 -10.02312 -10.01540 -10.00474 -9.99953 -9.96937 -9.96841 -9.95670 -9.94605 -9.93738 -9.93286 -9.91953 -9.90781 -9.90694 -9.89576 -0.98114 -0.96859 -0.95205 -0.93018 -0.92667 -0.88198 -0.85862 -0.84011 -0.81616 -0.73074 -0.70781 -0.69462 -0.67442 -0.65965 -0.64627 -0.63362 -0.59262 -0.58059 -0.57408 -0.56418 -0.55134 -0.54036 -0.51666 -0.48741 -0.47666 -0.47511 -0.45741 -0.44237 -0.44005 -0.43697 -0.42499 -0.41927 -0.41561 -0.40509 -0.40149 -0.39025 -0.38891 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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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13240 0.85931 0.94777 0.90851 1.08726 1.18826 1.13809 0.29747 0.34357 0.33232 1.13239 0.85940 0.93968 0.92115 1.09874 1.22775 1.08525 0.32198 0.43098 0.28899 1.13251 0.85921 0.96850 0.87030 1.27454 1.03737 1.06625 0.45124 0.29882 0.34894 1.13251 0.85921 0.97062 0.85993 1.10154 1.18949 1.09290 0.29992 0.41384 0.36200 1.15912 0.83109 0.81956 0.71746 0.97496 1.04196 1.08242 0.13520 0.20184 0.26302 1.15913 0.83108 0.82152 0.70570 0.97839 1.04789 1.07737 0.06221 0.21771 0.25934 1.15900 0.83132 0.81221 0.71040 0.96839 1.07190 1.10891 0.11930 0.26276 0.32380 1.15925 0.83100 0.82625 0.71872 0.98306 1.02680 1.05714 0.14330 0.21429 0.25934 1.15971 0.83035 0.87660 0.76503 0.90770 1.04843 0.98064 0.01138 0.30992 0.24839 1.17410 0.81410 0.74280 0.31859 0.84238 0.92411 0.89761 -0.05773 0.06942 0.11607 1.17425 0.81404 0.76608 0.30167 0.85466 0.88496 0.86329 -0.04090 0.14564 0.13546 1.17433 0.81428 0.77890 0.17768 0.86693 0.83880 0.85300 -0.02978 0.14679 0.15677 1.17447 0.81397 0.78317 0.21385 0.86760 0.83814 0.80304 0.12366 0.10841 0.12111 1.17427 0.81419 0.73267 0.65015 0.84417 0.86224 0.94929 0.03698 0.11264 0.20219 1.17443 0.81439 0.78510 0.15990 0.85024 0.82747 0.82858 0.07588 0.14888 0.13210 1.17458 0.81401 0.76100 0.52841 0.94601 0.82235 0.70471 0.08496 0.10339 0.03867 1.17421 0.81439 0.73152 0.73419 0.97455 0.86706 0.86122 0.22531 0.15240 0.14076 1.17423 0.81436 0.73547 0.70702 0.99065 0.82694 0.87789 0.19552 0.12884 0.16781 1.17423 0.81435 0.73527 0.69978 0.79015 0.92626 0.97619 0.09335 0.18424 0.21010 1.17443 0.81422 0.74786 0.59477 0.74056 0.91042 0.92634 0.08272 0.11453 0.10115 1.17445 0.81424 0.74841 0.59906 0.75871 0.92462 0.88843 0.07909 0.15627 0.09110 1.17422 0.81434 0.72615 0.68584 0.92611 0.91362 0.87876 0.20818 0.20169 0.15225 1.17423 0.81436 0.72720 0.67894 0.92665 0.90733 0.88354 0.21870 0.18920 0.15289 0.51307 0.27579 0.50428 0.22351 0.48422 0.16315 0.51577 0.29731 0.51004 0.26022 0.49953 0.19158 0.50947 0.25367 0.50333 0.22644 0.50955 0.24711 0.50974 0.24850 0.50387 0.22880 0.50911 0.24573 0.50904 0.24560 0.51513 0.30441 0.51485 0.26788 0.51695 0.28168 0.51560 0.27889 0.50795 0.28721 0.50806 0.25664 0.50871 0.26158 0.50734 0.28045 0.50861 0.26310 0.50829 0.26166 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 O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.234959 -0.306299 -0.307688 -0.281957 -0.226635 -0.160344 -0.367976 -0.219154 -0.138171 0.158546 0.100852 0.222294 0.152596 -0.378788 0.203037 0.021907 -0.675611 -0.618724 -0.603913 -0.207013 -0.234377 -0.681162 -0.673019 0.211134 0.272209 0.352630 0.186913 0.229742 0.308888 0.236857 0.270226 0.243332 0.241754 0.267334 0.245155 0.245359 0.180461 0.217274 0.201370 0.205502 0.204844 0.235307 0.229704 0.212214 0.228296 0.230052 0.00000 -4.09284357e+00 -6.61404280e-01 7.94933370e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.4030 -1.6811 2.0205 10.7299 -127.2709 -136.7143 -134.8330 2.3609 -1.3421 -3.8382 5.6685 -3.7749 -1.8936 2.3609 -1.3421 -3.8382 -287.5676 -20.7174 0.6049 -23.6407 -5.7687 53.6787 -47.8797 -3.2628 -18.5266 -11.1400 -10724.5782 -1274.4103 -1945.7688 31.3184 748.8387 -328.2916 -195.4018 506.5854 -176.1530 -2057.8975 -2242.7782 -534.8348 -228.5349 108.7105 -114.2696 0 -1120.5647516 5.887E-9 1.116E-5 4.2144026,-2.8065425,-1.4078601,1.7553024,-0.9978249,-2.8535999 C01 [X(C14H23N5O4)] -4.0928436 -0.6614043 0.7949334 @ 0.000013424 -0.000002328 0.000014012 -0.000013186 0.000030808 0.000039989 0.000004990 -0.000004575 0.000005015 0.000025606 -0.000011272 -0.000017611 0.000008517 0.000014046 -0.000011453 0.000001545 -0.000001121 0.000003534 0.000015170 0.000009896 0.000007307 0.000015234 -0.000013753 -0.000012947 0.000002658 -0.000006933 -0.000007959 -0.000004564 -0.000005021 0.000015742 0.000004161 0.000002663 -0.000009919 -0.000010963 -0.000012096 0.000010155 -0.000017293 -0.000001401 -0.000004864 -0.000005439 -0.000013138 0.000003113 -0.000035387 0.000029773 0.000035543 0.000002571 -0.000027825 -0.000066024 -0.000002972 -0.000002313 0.000003407 0.000000073 -0.000002904 -0.000006051 -0.000001145 0.000002204 0.000001357 -0.000020491 0.000009411 -0.000007657 -0.000001781 -0.000009328 -0.000002918 0.000009242 -0.000004393 0.000004964 0.000006354 -0.000001868 -0.000003659 0.000005902 0.000008584 -0.000001697 -0.000002757 0.000002950 -0.000005107 -0.000007550 -0.000002788 -0.000003078 -0.000001319 0.000009249 0.000007450 0.000001818 -0.000002386 0.000000208 0.000001273 0.000001675 0.000002371 -0.000000574 -0.000001969 0.000003875 0.000000702 0.000000108 -0.000000717 -0.000000688 0.000001075 -0.000000402 -0.000000571 0.000001034 -0.000001888 -0.000000172 -0.000003333 0.000005077 0.000001492 -0.000003515 0.000002175 0.000002853 0.000000688 0.000002568 0.000005036 0.000002202 -0.000000977 0.000004945 0.000000044 -0.000001055 -0.000000896 -0.000000076 -0.000000144 0.000001059 0.000000433 -0.000001491 -0.000000066 0.000003610 0.000000671 -0.000001136 0.000002382 0.000000941 -0.000001226 0.000005112 -0.000000968 -0.000001077 -0.000001564 -0.000002674 -0.000002936 -0.000001105 0.000000998 -0.000000434 -0.000000942 0.000000786 302.1808999999998 AuxInfo=1/0/N:22,23,17,18,19,20,21,14,16,10,11,13,12,15,7,9,5,6,8,3,4,1,2/E:(1,2)(6,7)(22,23)/CRV:10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1/rA:46OOO1O1NNNNN2C3C3C3C3CC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s6s9s10;s5s7s9;s3s8s10;s7;s4s6s8;s1s2s14;s5;s6;s8;s1;s2;s20;s21;s14;s14;s7;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000234487 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C14H23N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.1808999999998 0 1 AuxInfo=1/0/N:22,23,17,18,19,20,21,14,16,10,11,13,12,15,7,9,5,6,8,3,4,1,2/E:(1,2)(6,7)(22,23)/CRV:10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1/rA:46OOO1O1NNNNN2C3C3C3C3CC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s6s9s10;s5s7s9;s3s8s10;s7;s4s6s8;s1s2s14;s5;s6;s8;s1;s2;s20;s21;s14;s14;s7;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19618.inp" -scrdir="/scratch/" chk=000234487-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 000234487 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 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000120 0.000039 0.101647 0.025533 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.453923e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1993.0135473092 276 644 276 87 87 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 46 46 46 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 0 302.1808999999998 AuxInfo=1/0/N:22,23,17,18,19,20,21,14,16,10,11,13,12,15,7,9,5,6,8,3,4,1,2/E:(1,2)(6,7)(22,23)/CRV:10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1/rA:46OOO1O1NNNNN2C3C3C3C3CC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s6s9s10;s5s7s9;s3s8s10;s7;s4s6s8;s1s2s14;s5;s6;s8;s1;s2;s20;s21;s14;s14;s7;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.406074 0.000000 7.820071 7.825902 0.000000 8.891833 9.721137 4.723842 0.000000 4.911986 4.831083 3.134298 5.472850 0.000000 6.654140 7.423963 4.199839 2.348541 3.568463 0.000000 3.005683 2.682272 5.552617 7.087755 2.419551 4.805567 0.000000 8.007762 8.480153 2.379328 2.344977 3.765425 2.412189 5.887506 0.000000 4.428942 4.995225 4.742826 4.811154 2.302655 2.468927 2.424446 4.119822 0.000000 5.879056 6.122772 2.424852 4.093406 1.417471 2.434406 3.559484 2.375314 2.318806 0.000000 5.581436 6.141274 3.696559 3.593008 2.238010 1.386640 3.495632 2.743113 1.384575 1.403659 0.000000 3.914594 4.021072 4.427874 5.755227 1.391833 3.520612 1.365736 4.533396 1.373060 2.245342 2.166896 0.000000 7.187379 7.409941 1.277468 3.704167 2.590914 2.923852 4.926750 1.448607 3.678128 1.428192 2.498866 3.653415 0.000000 2.404791 2.435906 6.884620 7.734727 3.768304 5.386867 1.462433 6.901677 2.931644 4.706659 4.264351 2.479016 6.126220 0.000000 7.844517 8.551119 3.708348 1.267076 4.208001 1.417471 5.909501 1.418892 3.737310 2.826595 2.427258 4.557992 2.565229 6.664556 0.000000 1.439523 1.479658 7.872944 9.041250 4.778050 6.711932 2.453607 8.114906 4.285874 5.862944 5.564125 3.665636 7.240661 1.536179 7.957111 0.000000 5.330854 4.803497 3.190404 6.637974 1.467228 4.945046 3.016637 4.633915 3.718489 2.577836 3.670451 2.561369 3.234741 4.477315 5.378132 5.171090 0.000000 6.833934 7.831509 5.673951 2.824883 4.703525 1.474120 5.361749 3.773108 2.950840 3.782651 2.483406 4.269943 4.397823 5.562229 2.499987 6.889876 6.150788 0.000000 9.402596 9.851621 2.809121 2.730308 5.063835 3.742827 7.299094 1.479533 5.599348 3.743987 4.221776 5.961072 2.504605 8.362613 2.451456 9.549345 5.699992 4.951419 0.000000 1.478945 2.953985 8.985675 10.241498 6.190445 8.054558 4.351990 9.316680 5.888854 7.205562 6.993530 5.315479 8.452256 3.772118 9.204517 2.450368 6.401154 8.224757 10.668935 0.000000 3.466944 1.479096 9.181220 11.121641 6.220518 8.807165 4.056595 9.897915 6.352595 7.532434 7.539099 5.417957 8.810656 3.603087 9.959995 2.502663 6.083804 9.142160 11.266311 3.529451 0.000000 2.420751 4.353061 9.215131 10.245493 6.704942 8.226276 5.253149 9.431510 6.358282 7.538984 7.303396 5.942686 8.675213 4.808102 9.290377 3.744257 6.975314 8.363128 10.709951 1.527085 5.033904 0.000000 4.617884 2.422287 9.295974 11.819301 6.586220 9.573723 4.776510 10.348888 7.190978 7.980083 8.234399 6.067735 9.128932 4.723536 10.604004 3.796472 6.109114 10.093272 11.629843 4.574155 1.527434 5.968971 0.000000 3.337398 2.824780 7.397191 8.111112 4.328836 5.785925 2.129031 7.364389 3.410212 5.224832 4.731422 3.071021 6.629359 1.109334 7.078517 2.161271 5.020463 5.865473 8.820750 4.573898 3.657320 5.734690 4.775830 0.000000 2.538550 3.384580 6.939633 7.155244 3.960898 4.829925 2.098502 6.609149 2.526812 4.615835 3.892261 2.589106 6.033139 1.101971 6.179201 2.179722 4.933633 4.793586 8.084763 3.963665 4.538304 4.727908 5.743092 1.790855 0.000000 3.161177 2.210659 5.666672 7.819103 2.668027 5.610105 1.021746 6.386206 3.343923 4.011058 4.247461 2.089900 5.258479 2.118317 6.597564 2.567094 2.724943 6.294510 7.725760 4.285709 3.555587 5.282633 4.008498 2.674629 2.964067 0.000000 2.109351 2.118394 8.908106 9.788076 5.789956 7.451110 3.408165 9.026980 5.047385 6.820389 6.390168 4.596902 8.223462 2.199600 8.759988 1.116018 6.231959 7.451170 10.482680 2.703822 2.492601 4.055317 3.988749 2.399253 2.663991 3.570080 0.000000 5.593073 4.586147 3.890784 7.310300 2.130162 5.563878 3.062298 5.349923 4.147965 3.295417 4.269815 2.918811 3.978363 4.473993 6.057681 5.159861 1.106454 6.699837 6.401692 6.643083 5.707493 7.423752 5.591300 4.806962 5.118027 2.592867 6.146077 0.000000 6.329292 5.885725 2.348865 6.429331 2.086187 5.079461 4.070117 4.225807 4.369461 2.650952 3.977246 3.413362 2.777456 5.526449 5.215788 6.252281 1.101560 6.425531 5.067946 7.369229 7.147628 7.824402 7.081494 6.059269 5.901279 3.826496 7.320553 1.796176 0.000000 4.782691 4.364424 3.900105 7.296953 2.128985 5.548452 3.059001 5.345339 4.135129 3.289853 4.256827 2.909034 3.978561 4.435375 6.045943 4.817136 1.106205 6.679176 6.400874 5.681410 5.648053 6.179587 5.631500 5.137425 4.921597 2.583406 5.916493 1.804785 1.797816 0.000000 7.866369 8.924251 6.095529 2.304753 5.601154 2.087759 6.440646 3.924883 4.019785 4.521962 3.365178 5.305321 4.854534 6.659881 2.513484 7.974174 7.011701 1.099754 4.840663 9.229513 10.240639 9.276259 11.185254 6.950143 5.871596 7.356224 8.522838 7.596200 7.164866 7.567826 0.000000 6.179052 7.464697 6.136794 3.599995 4.839461 2.121349 5.181652 4.406923 2.906800 4.106729 2.776269 4.227066 4.878326 5.212217 3.233693 6.397556 6.283151 1.102969 5.627141 7.503008 8.773395 7.526233 9.814469 5.640940 4.311462 6.138586 6.920775 6.897078 6.661557 6.640869 1.808757 0.000000 6.868004 7.653091 6.144857 3.564186 4.877609 2.124210 5.234436 4.396621 2.953567 4.130951 2.804894 4.276092 4.886117 5.294525 3.215185 6.709641 6.326351 1.103311 5.605841 8.297765 8.871239 8.610860 9.854162 5.394052 4.574310 6.196783 7.167414 6.706415 6.698035 6.925856 1.806962 1.791256 0.000000 9.579273 9.855800 2.250468 3.807696 5.044764 4.498185 7.409942 2.087127 6.014376 3.894349 4.691273 6.134442 2.484920 8.600932 3.356283 9.712555 5.397394 5.823998 1.100037 10.791635 11.248208 10.862541 11.469887 9.078230 8.447847 7.697012 10.699197 6.076543 4.599322 6.085956 5.831811 6.454417 6.434970 0.000000 9.701357 10.382430 3.558072 2.710371 5.701086 4.070867 7.866382 2.129035 6.071862 4.370776 4.705957 6.524945 3.229900 8.864866 2.741114 9.992557 6.377955 5.127880 1.102665 10.916387 11.829741 10.805418 12.250561 9.404966 8.488943 8.328135 10.922820 7.183479 5.767442 6.951353 4.874351 5.683335 5.933890 1.810384 0.000000 10.117395 10.481302 3.578034 2.687263 5.709296 4.059433 7.867848 2.127592 6.066022 4.376187 4.701764 6.527090 3.240603 8.877282 2.727005 10.157269 6.398225 5.112601 1.102457 11.439675 11.863478 11.551644 12.244844 9.222312 8.589977 8.337962 11.041334 6.976805 5.794264 7.199867 4.867019 5.939351 5.638345 1.811622 1.786033 0.000000 2.123853 3.277756 9.898393 10.917760 6.990450 8.688086 4.936257 10.123829 6.464714 8.000283 7.669258 5.986971 9.305052 4.072970 9.914523 2.665266 7.266919 8.713799 11.515080 1.113766 3.470059 2.192201 4.682241 4.673478 4.247772 4.926686 2.434417 7.411271 8.278665 6.619841 9.723386 7.971286 8.682872 11.687214 11.780994 12.234481 0.000000 2.118845 2.658853 8.961367 10.715949 6.235066 8.530553 4.475816 9.570576 6.318091 7.380250 7.366534 5.525504 8.572455 4.142025 9.612717 2.755461 6.189330 8.858164 10.883773 1.108132 3.079206 2.188595 3.821170 4.897226 4.571589 4.152141 3.127667 6.347036 7.143068 5.379477 9.882924 8.218676 8.929795 10.896655 11.184599 11.679868 1.804783 0.000000 3.386749 2.128537 9.922197 11.700469 6.949598 9.380125 4.751215 10.564419 6.934172 8.223291 8.155296 6.089947 9.517874 4.125104 10.567188 2.749012 6.864934 9.627082 11.945690 3.019325 1.110150 4.491872 2.185261 4.295301 4.896292 4.337318 2.501046 6.606457 7.924139 6.318574 10.715809 9.145083 9.403168 11.959270 12.435327 12.586373 2.737499 2.584036 0.000000 4.014011 2.127922 9.550405 11.221314 6.532181 8.891098 4.270543 10.123614 6.432414 7.786377 7.675719 5.620008 9.103745 3.614486 10.095241 2.788187 6.529067 9.119674 11.519465 4.257711 1.110294 5.783946 2.184573 3.336613 4.542816 3.925445 2.475849 6.055066 7.606597 6.259122 10.215991 8.803859 8.719965 11.558403 12.129749 12.029372 4.013344 4.011349 1.799621 0.000000 3.394047 5.039446 10.159853 11.304399 7.711336 9.315650 6.251887 10.463987 7.456781 8.578977 8.391449 6.996581 9.681307 5.795395 10.355906 4.597857 7.871993 9.451318 11.712276 2.174257 5.483678 1.105226 6.307063 6.668897 5.775021 6.187670 4.780564 8.292922 8.701608 7.008019 10.349520 8.595713 9.706281 11.829509 11.782713 12.579989 2.546251 2.533969 4.774886 6.281951 0.000000 2.663068 4.521559 8.434521 9.693390 6.152768 7.771599 5.060278 8.754472 6.057048 6.940180 6.841300 5.580811 7.971007 4.916537 8.721925 4.050413 6.349555 8.059009 9.965563 2.172494 5.410049 1.103359 6.178564 5.943036 4.840039 5.047180 4.614281 6.912060 7.105972 5.495635 8.941716 7.261717 8.416832 10.063699 10.027249 10.859949 3.106499 2.533562 5.035205 6.238729 1.792521 0.000000 2.679426 4.916757 9.429536 9.930881 6.925755 7.960261 5.483435 9.366774 6.226356 7.606526 7.180760 6.050489 8.762553 4.874781 9.067409 4.002397 7.407841 7.919581 10.660708 2.177968 5.645525 1.103285 6.744546 5.777124 4.555744 5.708942 4.190518 7.904919 8.249591 6.715598 8.784380 7.000869 8.175359 10.921858 10.697285 11.465096 2.534974 3.105889 5.117894 6.247429 1.793796 1.787533 0.000000 5.492343 3.394608 10.360070 12.870885 7.664417 10.611156 5.811193 11.423424 8.207868 9.055040 9.283352 7.120154 10.205418 5.635333 11.662648 4.650511 7.174703 11.082766 12.705193 5.281548 2.173485 6.680044 1.105127 5.571872 6.639491 5.079672 4.632478 6.602732 8.129923 6.711973 12.179021 10.797505 10.793908 12.539524 13.341027 13.299650 5.211864 4.524920 2.529204 2.529395 6.891276 6.992987 7.454640 0.000000 5.049524 2.678040 8.716630 11.408960 6.120631 9.214247 4.511951 9.856973 6.902209 7.515621 7.861598 5.722921 8.606887 4.681723 10.181458 4.092766 5.559394 9.819403 11.099413 5.279806 2.177899 6.662963 1.103739 4.623586 5.765132 3.683281 4.414404 4.888668 6.492852 5.232857 10.899564 9.659107 9.541044 10.898740 11.793554 11.661063 5.483773 4.585803 3.104218 2.531171 7.116568 6.760546 7.400006 1.790596 0.000000 4.566752 2.675204 9.114842 11.873524 6.556808 9.680148 4.962711 10.301778 7.365526 7.960010 8.323530 6.178108 9.036262 5.081221 10.642471 4.063916 5.942564 10.286069 11.533664 4.347109 2.177166 5.582731 1.103596 5.350690 6.043239 4.112364 4.427496 5.548179 6.854490 5.297528 11.363035 9.965807 10.162457 11.315396 12.100788 12.226804 4.636823 3.413500 2.533478 3.103216 5.835747 5.672415 6.478272 1.792456 1.789492 0.000000 C14H23N5O4 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 0 302.1808999999998 AuxInfo=1/0/N:22,23,17,18,19,20,21,14,16,10,11,13,12,15,7,9,5,6,8,3,4,1,2/E:(1,2)(6,7)(22,23)/CRV:10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1/rA:46OOO1O1NNNNN2C3C3C3C3CC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s6s9s10;s5s7s9;s3s8s10;s7;s4s6s8;s1s2s14;s5;s6;s8;s1;s2;s20;s21;s14;s14;s7;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4771022 0.1071198 0.0984851 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= 17020 NPrTT= 86457 LenC2= 13824 LenP2D= 42172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.19D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 261 262 262 262 262 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1120.06462542445 -1119.67214532064 0.392480103808 -1120.38061170561 -0.708466384966 -1120.51902251199 -0.138410806379 -1120.55302212230 -0.033999610311 -1120.56285872830 -0.009836606000 -1120.56450059313 -0.001641864832 -1120.56462311456 -0.000122521433 -1120.56464514910 -0.000022034539 -1120.56473465757 -0.000089508464 -1120.56473194694 0.000002710623 -1120.56473655329 -0.000004606343 -1120.56473734975 -0.000000796465 -1120.56473770228 -0.000000352529 -1120.56473771236 -0.000000010081 -1120.56473771280 -0.000000000439 -1120.56473771286 -0.000000000060 -1120.56473771291 -0.000000000048 -1120.56473771 18 1.115428846060e+03 -6.602952988754e+03 2.373945857672e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250942 IEndB= 250942 NGot= 402653184 MDV= 402495335 LenX= 402495335 LenY= 402418718 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652444 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= 680000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 4.61D+02 1.15D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 2.31D+02 2.57D+00. 138 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 6.41D-01 6.29D-02. 138 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 2.87D-04 1.50D-03. 84 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 4.19D-08 2.90D-05. 13 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 5.97D-12 3.75D-07. 2 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 1.56D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 651 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.290 7.557 200.803 -18.491 18.756 150.761 454.558 2.137 391.179 -48.530 74.918 254.028 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6136.300S 2017-12-18T15:21:06.000+01:00 -18.78683 -18.77928 -18.72662 -18.72565 -14.05888 -14.05103 -14.04034 -14.03032 -13.98940 -10.02312 -10.01539 -10.00475 -9.99955 -9.96938 -9.96840 -9.95669 -9.94605 -9.93738 -9.93288 -9.91953 -9.90781 -9.90692 -9.89575 -0.98113 -0.96859 -0.95205 -0.93019 -0.92666 -0.88198 -0.85862 -0.84012 -0.81616 -0.73074 -0.70781 -0.69462 -0.67442 -0.65965 -0.64627 -0.63362 -0.59262 -0.58059 -0.57408 -0.56418 -0.55134 -0.54036 -0.51666 -0.48741 -0.47665 -0.47510 -0.45741 -0.44237 -0.44005 -0.43697 -0.42499 -0.41927 -0.41561 -0.40510 -0.40149 -0.39025 -0.38891 -0.38341 -0.36959 -0.36829 -0.36313 -0.36071 -0.35916 -0.34995 -0.34618 -0.34350 -0.33905 -0.33572 -0.33184 -0.32699 -0.32640 -0.32597 -0.29792 -0.28736 -0.28252 -0.25159 -0.24242 -0.23478 -0.22735 -0.22077 -0.21469 -0.20877 -0.19647 -0.16314 -0.04423 -0.01010 0.01885 0.02738 0.05193 0.06295 0.06721 0.07384 0.07987 0.08266 0.08665 0.08878 0.09517 0.10072 0.10527 0.10857 0.11072 0.12234 0.12384 0.13120 0.13786 0.13846 0.14725 0.14874 0.15546 0.15890 0.16020 0.16594 0.16830 0.16937 0.17289 0.17594 0.17801 0.18235 0.18267 0.18825 0.18977 0.19291 0.19481 0.19990 0.21028 0.21180 0.22115 0.22584 0.22801 0.23195 0.25191 0.25383 0.25657 0.25964 0.26246 0.26497 0.26993 0.27591 0.27986 0.28224 0.28353 0.28933 0.29543 0.29959 0.30329 0.31537 0.32185 0.32531 0.33312 0.33838 0.34029 0.34290 0.35958 0.36413 0.36767 0.37971 0.38116 0.39249 0.39787 0.40224 0.41169 0.41930 0.43075 0.43540 0.44102 0.44737 0.45209 0.46362 0.48448 0.48833 0.49598 0.49943 0.50131 0.52551 0.54075 0.55237 0.58327 0.58837 0.60505 0.63393 0.63847 0.65282 0.67750 0.68213 0.70098 0.70981 0.73181 0.75247 0.76225 0.78269 0.78810 0.80001 0.80192 0.83023 0.83381 0.83798 0.84457 0.85887 0.86759 0.87596 0.89283 0.89649 0.89956 0.90689 0.92756 0.92920 0.93579 0.95098 0.95986 0.97724 0.98668 0.99780 1.01214 1.02397 1.03202 1.04201 1.04931 1.06122 1.06357 1.06876 1.07202 1.07600 1.08082 1.08918 1.09810 1.09964 1.11634 1.13077 1.13779 1.15585 1.16625 1.18429 1.20257 1.23076 1.24624 1.25121 1.26261 1.28355 1.28991 1.31086 1.33188 1.43971 1.45475 1.47163 1.51667 1.55267 1.67768 1.69300 1.73300 1.80171 22.33231 22.41238 22.44193 22.47719 22.48411 22.52713 22.54348 22.56727 22.57774 22.59229 22.60484 22.61835 22.62592 22.72497 31.48148 31.49975 31.51725 31.52559 31.58900 41.50118 41.54744 41.56835 41.58367 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 O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.235141 -0.306445 -0.307624 -0.282023 -0.226699 -0.160401 -0.367865 -0.219078 -0.138083 0.158661 0.100737 0.222072 0.152456 -0.378728 0.203128 0.022183 -0.675609 -0.618668 -0.603820 -0.206987 -0.234309 -0.681155 -0.672855 0.211098 0.272212 0.352613 0.186944 0.229729 0.308919 0.236856 0.270212 0.243330 0.241738 0.267311 0.245129 0.245321 0.180467 0.217270 0.201368 0.205483 0.204835 0.235298 0.229698 0.212158 0.228260 0.230003 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 O O O O N N N N N C C C C C C C C C C C C C C -0.235141 -0.306445 -0.307624 -0.282023 -0.226699 -0.160401 -0.015252 -0.219078 -0.138083 0.158661 0.100737 0.222072 0.152456 0.104582 0.203128 0.209126 0.099896 0.136612 0.153941 0.190750 0.172542 -0.011324 -0.002434 0.00000 4.18222784e+00 9.51029020e-02 -5.63285213e-01 2.90289814e+02 7.55715897e+00 2.00802915e+02 -1.84908306e+01 1.87560422e+01 1.50760712e+02 -6.5866 -0.0006 -0.0004 0.0005 4.3694 4.9324 11.6405 21.0068 35.5725 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.4797 20.3920 35.3803 37.8044 55.1953 62.6495 84.0502 86.8552 100.9036 102.8457 109.1707 119.8166 127.9507 129.2485 146.1770 174.7234 190.5594 216.6585 222.0481 228.0701 239.8391 245.5101 251.4625 290.2713 306.4923 317.3173 321.7421 328.8570 351.6637 363.2706 388.8904 414.7388 439.5246 451.6440 495.8927 506.7036 546.1840 567.8858 620.6621 640.5178 650.9667 695.2202 700.2882 726.8790 727.4408 762.7662 788.4261 811.8163 819.4071 824.4238 887.1630 911.0897 922.5340 957.3592 972.3684 1016.7150 1029.2611 1040.2463 1045.0037 1052.3210 1075.9788 1113.5980 1115.3862 1127.7309 1130.0975 1130.9999 1132.3851 1132.8065 1139.1862 1185.8196 1205.3838 1212.6842 1229.2108 1230.8765 1251.7796 1253.7945 1266.0961 1300.6252 1313.1057 1316.0639 1327.9808 1360.9463 1375.5499 1378.4371 1391.6993 1398.3275 1399.9955 1410.7102 1427.2156 1450.3806 1457.1049 1460.4725 1460.7158 1472.4268 1474.3847 1474.6321 1477.1017 1478.7093 1479.5180 1480.3958 1489.6447 1490.5862 1494.1857 1495.4458 1504.9229 1558.4028 1601.7543 1642.3236 1654.0925 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