Gaussian 09 GINC-KIMIK2075 CBGUSER 000182212 EM64L-G09RevD.01 26-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 344.19439999999975 0 1 AuxInfo=1/0/N:25,26,24,12,11,14,13,17,19,23,16,21,18,22,20,15,7,9,8,10,5,6,3,4,2,1/E:(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1,22.1/rA:48OOOOO1O1NN2N2NCCCCC3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s5s6;;s11;s7s11;s12;s7s8;s15;s1s14;s9s16;s16;s2s18;s3s19;s4s20s21;s8s9;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s7;s17;s17;s19;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24556.inp" -scrdir="/scratch/" chk=000182212.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 000182212 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 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 11 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 19 19 20 21 23 24 24 24 25 25 25 26 26 26 10 17 20 24 21 25 22 26 10 10 13 15 35 15 23 18 23 12 13 27 28 14 29 30 31 32 17 33 34 16 18 19 36 37 20 21 38 22 22 39 40 41 42 43 44 45 46 47 48 1.412 1.4716 1.3643 1.4539 1.3692 1.452 1.384 1.4552 1.2064 1.1996 1.4827 1.3884 1.0194 1.3547 1.3894 1.3968 1.3316 1.533 1.5371 1.1093 1.1071 1.5321 1.1102 1.1086 1.1182 1.1147 1.5254 1.1096 1.1095 1.4705 1.4206 1.409 1.1034 1.1032 1.4406 1.3908 1.0879 1.4041 1.4285 1.1016 1.0959 1.094 1.0952 1.096 1.0935 1.0965 1.095 1.0913 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 20 21 22 13 13 15 15 18 1 1 5 12 12 12 13 13 27 11 11 11 14 14 29 7 7 7 11 11 31 12 12 12 17 17 33 7 7 8 15 15 18 1 1 1 14 14 36 9 9 16 16 16 21 2 2 18 3 3 19 4 4 20 8 8 9 2 2 2 40 40 41 3 3 3 43 43 44 4 4 4 46 46 47 1 2 3 4 7 7 7 8 9 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 17 24 25 26 15 35 35 23 23 5 6 6 13 27 28 27 28 28 14 29 30 29 30 30 11 31 32 31 32 32 17 33 34 33 34 34 8 16 16 18 19 19 14 36 37 36 37 37 16 20 20 21 38 38 18 22 22 19 22 22 20 21 21 9 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 115.7546 120.8421 119.0615 115.3683 121.9965 115.6045 117.589 117.2089 117.8151 116.4814 111.7751 131.7435 112.0556 109.8897 110.1082 108.4886 110.5942 105.4816 111.2232 109.7482 109.8471 110.4901 110.2906 105.0653 113.0673 109.7073 106.9303 110.325 110.0542 106.4967 110.438 110.7681 110.7791 109.7068 109.7478 105.2786 119.1383 119.42 121.3446 116.2051 122.8496 120.9442 101.6876 108.8385 108.5322 113.6612 113.7184 109.9073 121.2497 120.0826 118.6661 119.9955 121.4671 118.5343 127.4602 112.6793 119.8596 112.6042 126.8404 120.5541 122.9316 116.8984 119.9496 126.1434 115.1907 118.6652 100.8708 110.5033 110.0185 112.1524 111.7504 111.1152 101.4972 109.8201 110.2717 112.0476 111.9132 110.9159 101.6555 110.5236 109.7103 111.9848 111.1607 111.3982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 10 10 10 24 24 20 20 20 25 25 21 21 21 26 26 22 22 22 6 15 15 15 35 35 35 13 13 35 35 23 23 15 15 23 23 18 18 13 13 13 27 27 27 28 28 28 12 12 12 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 12 12 12 33 33 33 34 34 34 7 7 8 8 15 15 19 19 15 15 18 18 9 9 16 16 16 16 38 38 2 2 18 18 3 3 19 19 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 10 10 17 17 17 20 20 24 24 24 21 21 25 25 25 22 22 26 26 26 10 13 13 13 13 13 13 15 15 15 15 15 15 23 23 18 18 23 23 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 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 6 14 36 37 18 22 40 41 42 19 22 43 44 45 20 21 46 47 48 1 11 31 32 11 31 32 8 16 8 16 7 16 9 39 16 20 8 39 14 29 30 14 29 30 14 29 30 7 31 32 7 31 32 7 31 32 17 33 34 17 33 34 17 33 34 1 36 37 1 36 37 1 36 37 18 19 18 19 9 20 9 20 21 38 21 38 2 22 2 22 3 22 3 22 4 21 4 21 4 20 4 20 -0.1543 179.8757 177.904 57.6657 -61.9261 3.6719 -175.9902 178.1509 59.3515 -63.713 177.7894 -1.7996 -175.256 66.0264 -56.4977 55.7726 -129.633 173.1031 54.0663 -69.1591 -179.9627 93.8815 -29.7301 -144.8381 -60.9363 175.4521 60.344 11.3496 -172.185 165.6952 -17.8394 174.1967 -2.1982 1.5496 -178.7608 -0.6639 178.8635 -0.0997 -179.7795 -173.859 -51.2846 63.7511 -53.1658 69.4086 -175.5557 62.6031 -174.8225 -59.7867 -71.5058 51.7651 168.9956 166.9925 -69.7366 47.494 51.7587 175.0295 -67.7399 -179.6032 58.6486 -57.7958 58.2514 -63.4968 -179.9412 -57.47 -179.2182 64.3374 -179.9863 -63.2015 63.565 -57.6134 59.1714 -174.0621 57.5995 174.3844 -58.8492 -174.8879 5.4908 1.4971 -178.1241 -0.0038 -179.5378 179.6252 0.0912 -179.6825 -0.3404 0.7138 -179.9442 -0.6971 178.9434 178.8424 -1.5171 -179.7197 -0.1016 0.9191 -179.4628 -3.7404 -178.1763 176.5688 2.133 3.4612 178.2255 -176.0982 -1.3339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 288 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 48 48 48 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= 20100 NPrTT= 102990 LenC2= 15603 LenP2D= 47467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.68D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 57 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00235 0.00265 0.00317 0.00319 0.00365 0.00402 0.00435 0.00512 0.00624 0.00749 0.00898 0.01132 0.01151 0.01632 0.01675 0.01796 0.01802 0.01919 0.02011 0.02033 0.02114 0.02183 0.02319 0.02421 0.03151 0.03243 0.03372 0.03525 0.03567 0.03735 0.04207 0.04776 0.04786 0.04869 0.05276 0.05559 0.05569 0.05723 0.08026 0.08245 0.08420 0.09517 0.09679 0.09914 0.10319 0.10509 0.10620 0.10764 0.11035 0.11961 0.12137 0.12265 0.12896 0.13325 0.15065 0.15681 0.15728 0.15858 0.15937 0.16000 0.16052 0.16060 0.16210 0.16518 0.17081 0.17108 0.20719 0.21452 0.21725 0.21885 0.22056 0.22359 0.22893 0.23215 0.23578 0.24103 0.24606 0.24734 0.24850 0.24997 0.25024 0.25214 0.25821 0.27050 0.28129 0.29023 0.29131 0.29303 0.29711 0.30593 0.31939 0.32185 0.32564 0.32586 0.32644 0.32705 0.32758 0.32951 0.33083 0.33281 0.33318 0.33523 0.33795 0.33927 0.34046 0.34140 0.34185 0.34254 0.34366 0.34396 0.34670 0.34792 0.35062 0.35357 0.36270 0.36903 0.37531 0.38433 0.39180 0.40239 0.43189 0.44227 0.44548 0.44936 0.45267 0.45865 0.46882 0.47652 0.49404 0.53035 0.56156 0.56577 0.58764 0.63322 0.70877 0.85449 1.03650 RFO step: Lambda=-2.03822204D-08. 1 2 3 0.00191803 0.00000132 0.00000000 0.00000095 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 2.86238 2.82107 2.64099 2.80377 2.65189 2.79992 2.65064 2.80341 2.40282 2.37803 2.78440 2.60397 1.92622 2.57335 2.59594 2.64081 2.53965 2.91813 2.92556 2.09628 2.09778 2.92430 2.09337 2.09348 2.08352 2.09299 2.89742 2.09108 2.09126 2.76111 2.72906 2.68510 2.08888 2.08894 2.72436 2.64570 2.06901 2.67760 2.71743 2.06941 2.08017 2.07856 2.09086 2.07948 2.08126 2.09246 2.07962 2.09006 2.08092 1.96306 2.07855 2.04991 2.04072 2.16436 2.05521 2.06347 2.04321 2.02616 2.04120 1.96749 2.27449 1.97630 1.91364 1.91570 1.87973 1.91729 1.85708 1.95584 1.90435 1.90684 1.92283 1.91743 1.85367 1.98004 1.85904 1.89565 1.92192 1.91332 1.89129 1.93428 1.92023 1.92063 1.90793 1.90811 1.87154 2.05700 2.10646 2.11971 2.02185 2.16491 2.09640 1.83387 1.90708 1.90709 1.95562 1.95588 1.90255 2.12557 2.08535 2.07203 2.10679 2.14756 2.02850 2.15965 2.02281 2.09762 2.04243 2.14025 2.09793 2.14091 2.04808 2.09329 2.22963 2.01388 2.03967 1.82283 1.91929 1.91545 1.95332 1.91924 1.93081 1.83049 1.93357 1.91798 1.93608 1.91781 1.92586 1.83017 1.91666 1.92647 1.92092 1.93733 1.92998 0.00239 -3.14008 -3.13211 1.04975 -1.03049 -0.85056 2.37557 -3.09084 1.09372 -1.03410 2.22395 -0.99474 3.11016 1.02016 -1.11254 1.02213 -2.16519 3.12133 1.05803 -1.07425 3.14054 1.88690 -0.23034 -2.26408 -1.27356 2.89238 0.85865 -0.02996 3.10622 3.13058 -0.01643 3.13763 0.00150 0.01558 -3.12713 -0.00537 -3.12348 -0.01355 3.12918 -3.13103 -0.99670 1.02294 -1.03137 1.10296 3.12261 1.00266 3.13698 -1.12655 -1.12897 0.95263 3.03186 3.03536 -1.16622 0.91301 1.01965 3.10125 -1.10270 -3.14117 1.02989 -1.02856 1.01825 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-0.00032 -0.00056 -0.00045 -0.00044 -0.00034 0.00032 0.00031 0.00021 0.00021 -0.00023 -0.00029 -0.00012 -0.00018 -0.00016 -0.00017 -0.00015 -0.00016 -0.00010 -0.00003 -0.00004 0.00003 0.00000 0.00002 0.00000 0.00002 0.00017 0.00016 0.00009 0.00008 2.86239 2.82112 2.64103 2.80390 2.65190 2.79987 2.65055 2.80345 2.40281 2.37800 2.78441 2.60396 1.92621 2.57335 2.59590 2.64081 2.53968 2.91813 2.92559 2.09628 2.09777 2.92432 2.09335 2.09350 2.08352 2.09299 2.89740 2.09107 2.09126 2.76112 2.72905 2.68509 2.08887 2.08894 2.72433 2.64569 2.06900 2.67763 2.71744 2.06941 2.08019 2.07853 2.09081 2.07950 2.08129 2.09241 2.07962 2.09003 2.08090 1.96310 2.07855 2.05009 2.04082 2.16432 2.05525 2.06346 2.04321 2.02616 2.04121 1.96749 2.27449 1.97637 1.91361 1.91571 1.87965 1.91732 1.85708 1.95579 1.90438 1.90684 1.92292 1.91737 1.85366 1.98012 1.85911 1.89559 1.92189 1.91328 1.89129 1.93426 1.92023 1.92064 1.90793 1.90809 1.87155 2.05698 2.10648 2.11972 2.02184 2.16492 2.09640 1.83385 1.90709 1.90707 1.95565 1.95586 1.90257 2.12557 2.08534 2.07204 2.10676 2.14761 2.02848 2.15969 2.02274 2.09765 2.04235 2.14025 2.09800 2.14099 2.04808 2.09321 2.22964 2.01391 2.03964 1.82283 1.91927 1.91534 1.95316 1.91931 1.93102 1.83052 1.93362 1.91801 1.93592 1.91783 1.92589 1.83016 1.91654 1.92647 1.92097 1.93721 1.93016 0.00246 -3.13967 -3.13221 1.04964 -1.03063 -0.85009 2.37605 -3.09164 1.09312 -1.03487 2.22426 -0.99450 3.11035 1.02049 -1.11229 1.02178 -2.16555 3.12317 1.05987 -1.07256 3.14094 1.88597 -0.23132 -2.26507 -1.27454 2.89136 0.85761 -0.02994 3.10635 3.13065 -0.01625 3.13796 0.00172 0.01575 -3.12698 -0.00535 -3.12345 -0.01384 3.12890 -3.12951 -0.99508 1.02457 -1.02992 1.10451 3.12415 1.00409 3.13852 -1.12502 -1.12830 0.95341 3.03260 3.03609 -1.16539 0.91380 1.02040 3.10211 -1.10189 -3.14056 1.03051 -1.02796 1.01880 -1.09332 3.13139 -1.01748 -3.12960 1.09512 3.14148 -1.07278 1.07245 -1.02234 1.04659 -3.09137 1.02148 3.09042 -1.04754 3.12912 -0.02075 -0.01797 3.11534 0.01990 3.13817 -3.11376 0.00451 -3.10668 0.00613 0.02630 3.13911 0.00918 3.06278 -3.10963 -0.05604 3.06055 -0.00584 -0.05415 -3.12054 -0.05128 3.13720 -3.11154 0.07694 0.07793 -3.10810 3.13996 -0.04607 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.007354 0.001918 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.400523e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 11 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 19 19 20 21 23 24 24 24 25 25 25 26 26 26 10 17 20 24 21 25 22 26 10 10 13 15 35 15 23 18 23 12 13 27 28 14 29 30 31 32 17 33 34 16 18 19 36 37 20 21 38 22 22 39 40 41 42 43 44 45 46 47 48 1.5147 1.4928 1.3975 1.4837 1.4033 1.4817 1.4027 1.4835 1.2715 1.2584 1.4734 1.378 1.0193 1.3618 1.3737 1.3975 1.3439 1.5442 1.5481 1.1093 1.1101 1.5475 1.1078 1.1078 1.1026 1.1076 1.5333 1.1066 1.1066 1.4611 1.4442 1.4209 1.1054 1.1054 1.4417 1.4 1.0949 1.4169 1.438 1.0951 1.1008 1.0999 1.1064 1.1004 1.1014 1.1073 1.1005 1.106 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 20 21 22 13 13 15 15 18 1 1 5 12 12 12 13 13 27 11 11 11 14 14 29 7 7 7 11 11 31 12 12 12 17 17 33 7 7 8 15 15 18 1 1 1 14 14 36 9 9 16 16 16 21 2 2 18 3 3 19 4 4 20 8 8 9 2 2 2 40 40 41 3 3 3 43 43 44 4 4 4 46 46 47 1 2 3 4 7 7 7 8 9 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 17 24 25 26 15 35 35 23 23 5 6 6 13 27 28 27 28 28 14 29 30 29 30 30 11 31 32 31 32 32 17 33 34 33 34 34 8 16 16 18 19 19 14 36 37 36 37 37 16 20 20 21 38 38 18 22 22 19 22 22 20 21 21 9 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 112.4751 119.0921 117.4513 116.9246 124.0086 117.7549 118.228 117.0674 116.0907 116.9524 112.7291 130.3185 113.2335 109.6438 109.7618 107.7006 109.8529 106.4026 112.0613 109.1113 109.2537 110.1699 109.8604 106.2077 113.4482 106.5154 108.6125 110.1181 109.6254 108.3627 110.8262 110.0211 110.0439 109.3163 109.3264 107.2311 117.8576 120.6915 121.4502 115.8433 124.0402 120.1147 105.0728 109.2678 109.2682 112.0489 112.0635 109.0079 121.786 119.482 118.7186 120.7103 123.0464 116.2244 123.7391 115.8987 120.185 117.0225 122.6272 120.2024 122.6648 117.3465 119.937 127.7486 115.3868 116.8646 104.4407 109.9675 109.7469 111.9169 109.9645 110.6273 104.8792 110.7855 109.892 110.9294 109.8825 110.3438 104.8608 109.8163 110.3787 110.0606 111.0007 110.5797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 10 10 10 24 24 20 20 20 25 25 21 21 21 26 26 22 22 22 6 15 15 15 35 35 35 13 13 35 35 23 23 15 15 23 23 18 18 13 13 13 27 27 27 28 28 28 12 12 12 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 12 12 12 33 33 33 34 34 34 7 7 8 8 15 15 19 19 15 15 18 18 9 9 16 16 16 16 38 38 2 2 18 18 3 3 19 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 10 10 17 17 17 20 20 24 24 24 21 21 25 25 25 22 22 26 26 26 10 13 13 13 13 13 13 15 15 15 15 15 15 23 23 18 18 23 23 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 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 6 14 36 37 18 22 40 41 42 19 22 43 44 45 20 21 46 47 48 1 11 31 32 11 31 32 8 16 8 16 7 16 9 39 16 20 8 39 14 29 30 14 29 30 14 29 30 7 31 32 7 31 32 7 31 32 17 33 34 17 33 34 17 33 34 1 36 37 1 36 37 1 36 37 18 19 18 19 9 20 9 20 21 38 21 38 2 22 2 22 3 22 3 22 4 21 4 21 4 20 4 0.1367 -179.913 -179.4569 60.1465 -59.0428 -48.7335 136.1104 -177.0923 62.6658 -59.2495 127.4232 -56.9945 178.1989 58.4507 -63.7436 58.5637 -124.0561 178.8393 60.6207 -61.5498 179.9398 108.1115 -13.1976 -129.722 -72.9695 165.7214 49.197 -1.7167 177.9732 179.3691 -0.9411 179.7731 0.0857 0.8926 -179.1716 -0.308 -178.962 -0.7761 179.2888 -179.3948 -57.1069 58.6104 -59.0929 63.195 178.9123 57.4481 179.736 -64.5467 -64.6851 54.5816 173.7129 173.9136 -66.8197 52.3116 58.4217 177.6885 -63.1803 -179.9758 59.0082 -58.932 58.3413 -62.6748 179.385 -58.3283 -179.3443 62.7155 180.0139 -61.4454 61.4649 -58.5545 59.9862 -177.1034 58.5472 177.0879 -60.0018 179.3174 -1.1633 -1.0041 178.5152 1.1219 179.7859 -178.4176 0.2463 -177.9865 0.3679 1.5134 179.8678 0.5353 175.4939 -178.1601 -3.2016 175.3622 -0.3331 -3.1003 -178.7955 -2.9377 179.7477 -178.2782 4.4072 4.4548 -178.0902 179.901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.19439999999975 AuxInfo=1/0/N:25,26,24,12,11,14,13,17,19,23,16,21,18,22,20,15,7,9,8,10,5,6,3,4,2,1/E:(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1,22.1/rA:48OOOOO1O1NN2N2NCCCCC3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s5s6;;s11;s7s11;s12;s7s8;s15;s1s14;s9s16;s16;s2s18;s3s19;s4s20s21;s8s9;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s7;s17;s17;s19;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.023985 0.000000 9.874469 4.805799 0.000000 10.767177 2.685483 2.879797 0.000000 2.228910 9.898803 10.680647 11.003446 0.000000 2.165477 11.631665 11.675291 12.404856 2.195719 0.000000 6.765912 6.198283 5.028383 6.493214 7.956038 8.908109 0.000000 6.663202 5.188893 6.039770 6.456098 7.238693 8.683621 2.365245 0.000000 8.031862 2.973201 5.592876 4.906481 8.078863 9.826594 4.182906 2.426124 0.000000 1.411981 10.519410 10.785076 11.407380 1.206351 1.199564 7.939836 7.559050 8.654764 0.000000 4.851744 8.153628 6.986583 8.557232 6.475961 7.001052 2.519333 3.670326 5.863683 6.178743 0.000000 3.719980 7.677155 7.249990 8.391609 5.065692 5.878647 3.147356 3.356290 5.317142 4.925866 1.532969 0.000000 6.204756 7.478271 6.453093 7.951381 7.592424 8.368627 1.482726 2.844883 5.125067 7.458521 1.537083 2.546022 0.000000 2.324174 8.799427 8.245738 9.429498 4.070318 4.481735 4.563233 4.820983 6.593379 3.657475 2.529414 1.532141 3.900817 0.000000 6.877205 4.967926 4.823962 5.671576 7.690918 8.949021 1.388408 1.354658 2.797374 7.882767 3.401158 3.434413 2.511525 4.892712 0.000000 7.688536 3.760237 3.611675 4.201769 8.330269 9.661237 2.468953 2.463703 2.455181 8.595736 4.616987 4.568366 3.847353 5.889535 1.470483 0.000000 1.471561 8.710843 8.817354 9.594756 2.600945 3.490333 5.526850 5.215432 6.591962 2.442310 3.877273 2.511279 5.055314 1.525401 5.505308 6.350772 0.000000 8.208633 2.515447 4.196949 3.750462 8.483561 10.057499 3.726284 2.805130 1.396772 8.935668 5.709409 5.374890 4.965873 6.649273 2.454677 1.420624 6.824478 0.000000 8.246523 4.192703 2.296310 3.678958 9.061650 10.194935 2.919147 3.757349 3.742708 9.210967 5.058314 5.247494 4.389437 6.439287 2.528924 1.409023 7.034394 2.462127 0.000000 9.219204 1.364334 3.748472 2.449474 9.369094 10.957998 4.926554 4.245559 2.458338 9.861937 6.961780 6.628331 6.267969 7.804228 3.781117 2.461076 7.898993 1.440580 2.836744 0.000000 9.230767 3.635744 1.369191 2.396883 9.877672 11.066505 4.308195 4.888250 4.231686 10.093093 6.401607 6.491992 5.779931 7.597213 3.791396 2.424719 8.056295 2.834915 1.390845 2.452536 0.000000 9.697582 2.304388 2.502164 1.384011 10.036774 11.443229 5.152150 5.093179 3.735106 10.413571 7.254549 7.110843 6.600800 8.228877 4.290570 2.821468 8.464366 2.461899 2.448498 1.404112 1.428517 0.000000 7.298554 4.301479 6.293254 6.067077 7.473588 9.168344 3.617568 1.389435 1.331576 7.993220 4.979693 4.418624 4.234222 5.754006 2.342403 2.755368 5.828682 2.336623 4.164176 3.658575 4.994163 4.798522 0.000000 10.056426 1.453872 6.150137 4.133550 9.703648 11.597959 6.655188 5.150240 2.726020 10.445121 8.453306 7.823824 7.765684 8.945695 5.308455 4.402442 8.705561 2.988690 5.183363 2.451325 4.895812 3.673051 3.976705 0.000000 11.009361 5.076120 1.451997 2.574448 11.683566 12.701314 6.464629 7.312241 6.524328 11.832904 8.402181 8.591284 7.898134 9.524164 6.165342 4.850268 9.993949 5.148776 3.650163 4.334463 2.431948 2.933965 7.396934 6.516047 0.000000 11.952279 2.732019 4.031185 1.455203 12.081306 13.600978 7.404245 7.135841 5.326323 12.562249 9.613588 9.455388 8.853636 10.581900 6.496058 5.065030 10.716850 4.379983 4.729116 3.008633 3.539953 2.399761 6.568157 3.992127 3.579854 0.000000 4.918633 9.207204 8.013250 9.650539 6.696977 6.992174 3.444488 4.500047 6.803318 6.276708 1.109311 2.176614 2.162088 2.723584 4.384027 5.668105 4.152966 6.742539 6.114236 8.028522 7.469960 8.341161 5.812783 9.445087 9.437091 10.687867 0.000000 5.002117 8.291924 6.523191 8.357665 6.764329 7.092008 2.733508 4.333425 6.313087 6.361209 1.107064 2.177726 2.187536 2.801107 3.749483 4.715484 4.200504 5.928236 4.852771 7.041246 6.130962 7.128558 5.610714 8.763614 7.911569 9.510588 1.764024 0.000000 4.060326 7.674833 7.828741 8.714238 5.089271 6.138473 3.451914 3.000892 5.047760 5.116516 2.175487 1.110233 2.726886 2.184251 3.506445 4.766696 2.753112 5.381716 5.681819 6.724953 6.930788 7.397108 3.965674 7.624403 9.169096 9.657722 2.576204 3.094273 0.000000 4.052846 6.689014 6.383649 7.371004 5.107040 6.142322 2.864483 2.921860 4.530378 5.123258 2.175519 1.108580 2.825885 2.180464 2.839466 3.735075 2.743102 4.476649 4.414680 5.651354 5.573058 6.121598 3.833972 6.907649 7.674274 8.462076 3.094110 2.514138 1.761073 0.000000 6.347332 7.489453 7.136016 8.315451 7.532684 8.479120 2.137035 2.448657 4.858242 7.512102 2.192460 2.744019 1.118162 4.149834 2.660506 4.118741 5.115394 4.996789 4.942690 6.391009 6.304562 6.935545 3.772123 7.571399 8.557715 9.099092 2.574496 3.114021 2.451418 3.110276 0.000000 7.016839 8.225510 6.763381 8.505004 8.551070 9.165015 2.098474 3.765424 5.984448 8.326384 2.186365 3.501506 1.114682 4.696757 3.323178 4.538135 5.979064 5.735970 4.874882 6.976719 6.245127 7.183725 5.135136 8.579410 8.212294 9.370642 2.423319 2.584270 3.708388 3.871971 1.789038 0.000000 2.526858 9.763651 9.144597 10.429443 4.433287 4.519636 5.126179 5.446319 7.409421 3.862431 2.780068 2.187321 4.177713 1.109620 5.603495 6.733941 2.167862 7.534992 7.299759 8.753709 8.519972 9.195911 6.450117 9.858460 10.462255 11.556526 2.508746 3.162303 2.559429 3.106648 4.335547 4.806236 0.000000 2.527322 9.011475 7.937942 9.335479 4.467311 4.536121 4.745303 5.403891 7.069757 3.884166 2.773446 2.187394 4.237211 1.109531 5.210264 6.046121 2.168321 6.918353 6.359678 7.959383 7.454344 8.203964 6.372751 9.318874 9.176322 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4.615168 5.973085 5.818284 6.427103 4.177687 7.029622 7.426544 8.846044 3.095110 2.542958 1.771859 0.000000 6.517414 7.361186 7.193210 8.258798 7.637070 8.778616 2.076122 2.339544 4.764946 7.699201 2.187819 2.795805 1.102552 4.240546 2.571437 4.020535 5.221498 4.897623 4.889242 6.294373 6.252163 6.860580 3.650351 7.625816 8.368510 9.004700 2.540847 3.103586 2.559248 3.105443 0.000000 7.145264 8.148749 6.862428 8.484159 8.639144 9.458265 2.106998 3.690403 5.921368 8.493959 2.185229 3.527315 1.107561 4.743820 3.269060 4.474346 6.035738 5.675100 4.857005 6.918546 6.229102 7.145372 5.036151 8.667121 8.084348 9.282114 2.439875 2.544091 3.779962 3.843743 1.792124 0.000000 2.613501 10.091766 9.532194 10.811565 4.599316 4.808528 5.123315 5.692482 7.723672 4.045996 2.806856 2.188982 4.250112 1.106553 5.793915 6.952561 2.167428 7.812589 7.524236 9.054991 8.790879 9.506719 6.733062 9.963486 10.227547 11.931504 2.588549 3.126842 2.549081 3.104079 4.450187 4.885058 0.000000 2.613630 9.433559 8.344369 9.785249 4.589773 4.804358 4.688127 5.666614 7.441996 4.040306 2.806643 2.189345 4.256419 1.106648 5.401369 6.288245 2.167629 7.246872 6.592615 8.322340 7.751986 8.567561 6.697362 9.405864 8.877709 11.026266 3.145170 2.576104 3.107120 2.545133 4.784128 4.931521 1.781748 0.000000 7.128324 6.403770 4.547816 6.301970 8.317248 9.347060 1.019314 3.263497 4.785665 8.323308 2.942003 3.673077 2.146830 4.917817 2.065540 2.630441 5.937980 4.051674 2.588463 5.050862 3.950636 5.012297 4.394989 7.064889 5.684049 7.283154 3.882461 2.802314 4.228787 3.258512 2.982248 2.444478 5.544931 4.838351 0.000000 2.130616 9.164020 9.697369 10.336339 2.612050 3.905611 5.759334 5.412889 6.874620 2.744285 4.258003 2.822582 5.294367 2.201183 5.846047 6.809681 1.105386 7.236173 7.638007 8.395282 8.733717 9.097185 5.996417 8.687164 10.247441 11.413011 4.450962 4.793931 2.604817 3.154214 5.164060 6.246319 2.534863 3.103866 6.360060 0.000000 2.130648 8.425701 8.519889 9.245700 2.594437 3.900201 5.371955 5.385330 6.553032 2.735449 4.258110 2.822973 5.299677 2.201392 5.453143 6.122528 1.105420 6.614671 6.712197 7.590566 7.675659 8.099946 5.955717 8.034338 8.885814 10.452735 4.799779 4.451025 3.158112 2.599850 5.457481 6.283345 3.103849 2.535401 5.748114 1.799940 0.000000 8.359372 5.335957 2.536343 4.550739 9.253901 10.415385 2.724278 4.202438 4.691205 9.387044 4.844882 5.272144 4.107105 6.413446 2.850951 2.216845 7.185385 3.495325 1.094875 3.943303 2.124520 3.427497 4.872818 6.261632 3.715376 5.619493 5.848415 4.564498 5.835022 4.539784 4.779650 4.374015 7.212010 6.201759 2.012224 7.670634 6.719401 0.000000 7.927959 4.886243 7.440672 6.997188 7.822184 9.747699 4.436560 2.091934 2.082168 8.497605 5.602319 5.080599 4.789565 6.409928 3.303630 3.844138 6.452607 3.316691 5.264219 4.529897 6.074984 5.774008 1.095084 4.598497 8.415803 7.396221 6.193716 6.441323 4.401726 4.719589 4.028974 5.610174 6.942597 7.147240 5.324305 5.999057 6.236891 5.950742 0.000000 11.141027 2.056121 6.814731 4.464880 10.378381 12.500076 7.784529 6.307294 3.894522 11.311380 9.667171 9.019663 8.914052 10.123763 6.455241 5.504267 9.816537 4.102714 6.146671 3.342235 5.681134 4.346693 5.132070 1.100781 7.060059 4.363612 10.600357 10.064013 8.791863 8.117002 8.636283 9.693125 11.023087 10.487717 8.113934 9.663835 9.041558 7.235549 5.405888 0.000000 9.666672 2.127382 6.534823 4.819261 9.036124 11.155275 6.324241 4.613806 2.263395 9.928917 8.058850 7.385744 7.320268 8.541190 4.962736 4.291418 8.282307 2.890789 5.257365 2.801121 5.209827 4.149858 3.382651 1.099925 7.045552 5.024404 8.938156 8.561035 7.067089 6.561797 6.952433 8.149710 9.380808 9.002170 6.804239 8.058543 7.609437 6.307861 3.612174 1.823575 0.000000 9.575006 2.129514 5.996096 4.101747 8.842950 10.895473 6.769524 5.521736 3.395088 9.733346 8.460404 7.700262 7.919988 8.675269 5.527649 4.586711 8.310722 3.371375 5.181314 2.777027 4.837860 3.723895 4.549845 1.106436 6.136603 4.606042 9.444597 8.768800 7.599138 6.722056 7.771444 8.785392 9.639808 8.959282 7.046963 8.270022 7.456645 6.209667 5.001275 1.807657 1.814250 0.000000 11.396784 6.338386 2.059983 3.790643 11.970977 13.060941 6.988805 8.092677 7.539657 12.166339 8.886707 9.110153 8.363686 9.944976 6.861960 5.665747 10.441936 6.150494 4.338162 5.455259 3.338106 4.077227 8.304669 7.464085 1.100413 4.835750 9.913264 8.372670 9.773652 8.202933 9.048372 8.573582 10.878145 9.481279 6.233456 11.079218 9.696399 4.283068 9.378479 8.078871 8.105852 7.219608 0.000000 11.247235 4.828382 2.136926 2.225305 11.483665 12.837862 6.963314 7.541978 6.498027 11.863671 9.009569 8.991527 8.420070 9.904569 6.487808 5.112337 10.190662 5.182769 4.060234 4.193327 2.759822 2.855738 7.467199 5.895992 1.101356 3.394215 10.088511 8.681507 9.505079 7.988136 8.926200 8.808002 10.900553 9.596532 6.420003 10.701752 9.355476 4.455599 8.480984 6.413776 6.659322 5.641369 1.813767 0.000000 9.846310 5.588722 2.130212 3.523731 10.269160 11.415323 6.155132 7.099823 6.555435 10.514673 7.867442 7.842347 7.530250 8.580334 5.938376 4.776611 8.911811 5.225759 3.612694 4.650073 2.786458 3.484768 7.285586 6.459868 1.107284 4.912011 8.944089 7.396537 8.507201 6.857631 8.181578 7.944579 9.580465 8.140588 5.505424 9.552078 8.091064 3.694570 8.334635 7.187868 7.059583 6.019712 1.807145 1.813008 0.000000 13.299503 3.780636 4.458876 2.061377 13.197482 14.917007 8.434626 8.207603 6.393683 13.812250 10.798834 10.714850 9.871480 11.876075 7.541670 6.110077 12.045750 5.461926 5.634060 4.078000 4.343669 3.334624 7.641325 4.962111 4.358512 1.100489 11.831353 10.772910 10.912790 9.741099 10.045001 10.270936 12.830235 11.841085 8.195120 12.284229 11.235944 6.428792 8.438083 4.935348 5.853010 5.218291 4.887381 3.422146 5.135555 0.000000 12.817774 3.483735 3.848148 2.129905 12.937843 14.627753 7.281585 7.111672 5.532739 13.484874 9.757675 9.857598 8.664827 11.146904 6.434796 5.092790 11.492013 4.580708 4.671681 3.439220 3.577928 2.754620 6.653799 4.920472 4.353432 1.106010 10.727958 9.789733 10.011196 8.983656 8.803438 8.950759 12.016317 11.166440 7.073168 11.690964 10.806166 5.440859 7.477084 5.103331 5.545586 5.403639 4.878589 3.769156 5.226520 1.808130 0.000000 12.454889 2.225413 4.748739 2.133325 12.250246 14.108221 7.578819 6.927384 4.888024 12.942704 9.936841 9.762698 8.941877 11.006312 6.498016 5.161278 11.116805 4.209132 5.102335 2.870534 4.091390 2.767692 6.175376 3.446203 5.038150 1.101174 10.930034 10.085293 9.800951 8.832066 8.941954 9.422064 11.919372 11.128880 7.548880 11.214547 10.361321 6.073844 6.863966 3.414949 4.227552 3.979497 5.806161 4.271399 5.653046 1.814456 1.814403 0.000000 0.2743242 0.0711953 0.0692107 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= 280 280 280 280 280 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 20100 NPrTT= 102990 LenC2= 15438 LenP2D= 46757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.74D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 276 276 276 276 276 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1290.92244653135 -1291.00730702623 -0.084860494872 -1284.65927583346 6.348031192765 -1291.08990038626 -6.430624552800 -1289.11261512097 1.977285265291 -1291.38215597000 -2.269540849028 -1291.41798528282 -0.035829312819 -1291.44810487972 -0.030119596901 -1291.45125017247 -0.003145292756 -1291.45248976654 -0.001239594066 -1291.45268296272 -0.000193196182 -1291.45269826419 -0.000015301468 -1291.45261826449 0.000079999696 -1291.45261996542 -0.000001700923 -1291.45261716680 0.000002798618 -1291.45262408107 -0.000006914274 -1291.45262501287 -0.000000931798 -1291.45262515621 -0.000000143336 -1291.45262516923 -0.000000013025 -1291.45262516932 -0.000000000082 -1291.45262516947 -0.000000000151 -1291.45262516945 0.000000000015 -1291.45262517 22 1.286982209087e+03 -7.641587697720e+03 2.752167051527e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 402653184 MDV= 402463003 LenX= 402463003 LenY= 402370146 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.80372865e+00 3.83153102e-02 1.33530136e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005854225 -0.010169774 0.045042762 0.000142983 0.001755424 -0.006595979 0.000825493 0.002786277 0.006022799 0.001604877 0.001067106 -0.008209198 -0.060010879 0.001069638 -0.083286372 0.097013770 0.024339047 -0.002608012 0.007419128 -0.004469507 -0.014802518 -0.001346781 -0.004719546 -0.003136841 -0.003869929 -0.000515597 -0.006377886 -0.014106481 -0.009888706 0.034843280 0.000399799 -0.003663471 0.000500148 -0.001333860 -0.000277408 -0.002517686 -0.007055406 -0.010200932 0.010185627 -0.000771599 0.000259448 0.001446624 -0.007176965 0.002466176 0.002890963 0.011452544 -0.006944951 0.011037534 0.001570008 -0.000222189 0.002501556 -0.005437454 -0.001859071 -0.013681320 0.004840512 -0.011718941 -0.006474685 0.007293230 -0.006517480 0.012065549 0.006615064 -0.008841934 -0.002632812 0.015062367 -0.000400913 0.013181802 0.008761755 -0.001903048 0.009182703 -0.006533613 0.006239331 -0.009605070 0.005407561 0.009139408 0.011633499 -0.005181328 0.014849234 -0.007425666 -0.000397249 -0.001246783 -0.001080096 -0.000730629 0.001867753 0.001229217 0.000965292 0.000509071 0.002045606 0.000941870 0.000091179 0.000841738 -0.001312871 0.011022876 0.003973954 0.000950463 0.002087347 -0.003021760 -0.002092508 -0.000302527 -0.002674638 -0.001958938 0.000597548 -0.002389196 -0.002391531 -0.000319637 0.001837024 -0.003117317 -0.000993998 0.000579785 -0.003588684 -0.000759279 0.000401543 -0.000679436 0.003174068 0.004288697 -0.001153812 0.003797146 0.002886538 -0.003159349 -0.002427562 -0.007830199 0.000351577 -0.004400398 -0.002794210 0.000368440 -0.003858712 -0.003171150 -0.004114861 0.006424765 0.003023154 -0.006384207 0.004066825 0.001743965 -0.002357010 0.004535272 0.001288695 -0.009503259 0.001043158 -0.000028167 -0.006161641 -0.005956047 0.005333507 -0.004204912 -0.000609685 0.000335187 0.097013770 0.014016037 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1291.48647474195 -1291.48650409448 -0.000029352535 -1291.48650395184 0.000000142636 -1291.48650416485 -0.000000213004 -1291.48650420362 -0.000000038774 -1291.48650422634 -0.000000022719 -1291.48650422987 -0.000000003524 -1291.48650422990 -0.000000000037 -1291.48650422995 -0.000000000043 -1291.48650422995 -0.000000000008 -1291.48650423 10 1.285673811833e+03 -7.555441366821e+03 2.710080277608e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 402653184 MDV= 402463003 LenX= 402463003 LenY= 402370146 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.842543 -18.835322 -18.834093 -18.789329 -18.787770 -18.786752 -14.256009 -14.038304 -13.995036 -13.993508 -9.995416 -9.974166 -9.973480 -9.973111 -9.969286 -9.957048 -9.953078 -9.941282 -9.940200 -9.940014 -9.934618 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0.154975 0.157993 0.161435 0.164316 0.168480 0.170289 0.176001 0.176834 0.178847 0.182941 0.185245 0.186713 0.194247 0.204850 0.206459 0.211397 0.214391 0.217188 0.224352 0.227890 0.229546 0.235630 0.242170 0.244082 0.248291 0.256544 0.261519 0.264544 0.268561 0.274564 0.284354 0.286494 0.289765 0.293017 0.298534 0.301853 0.305608 0.308487 0.312254 0.316469 0.318758 0.328080 0.332552 0.340347 0.344726 0.348513 0.351502 0.366839 0.368237 0.376433 0.394043 0.394504 0.402493 0.410387 0.414054 0.416912 0.420237 0.425527 0.437228 0.450418 0.453679 0.459061 0.466061 0.470675 0.471559 0.477946 0.493136 0.496165 0.505031 0.517180 0.554596 0.556851 0.561967 0.573178 0.580441 0.584771 0.597089 0.601058 0.611812 0.619757 0.624396 0.633729 0.651850 0.669565 0.682728 0.691553 0.704621 0.721784 0.727279 0.740403 0.748502 0.765202 0.772492 0.780730 0.789834 0.796784 0.799444 0.813721 0.832073 0.842921 0.853258 0.868047 0.874967 0.880191 0.891043 0.893452 0.898706 0.908977 0.921066 0.922789 0.935561 0.952736 0.961259 0.973765 0.984293 0.995037 1.007401 1.025158 1.030712 1.043751 1.057630 1.066434 1.072722 1.077974 1.090483 1.097634 1.110242 1.116987 1.122287 1.137429 1.140971 1.150546 1.158891 1.168919 1.175940 1.178960 1.188543 1.192177 1.196175 1.211149 1.218747 1.224107 1.245108 1.307031 1.358503 1.433464 1.456780 1.487230 1.559422 1.568644 1.674833 1.711888 1.721952 1.743816 1.777852 22.275479 22.464232 22.489021 22.521679 22.523185 22.530119 22.533076 22.539410 22.570911 22.593099 22.627920 22.640104 22.656674 22.699562 22.702996 22.793187 31.108363 31.499652 31.549844 31.573561 41.408413 41.470660 41.516483 41.541093 41.552302 41.570394 29.116286 29.116284 29.116172 29.117321 29.117062 29.117316 22.050362 22.045499 22.045323 22.045383 15.955705 15.955568 15.955114 15.955030 15.958051 15.955421 15.953593 15.958555 15.958495 15.958426 15.952399 15.958341 15.952978 15.957101 15.957895 15.958114 2.547063 2.830511 2.415005 2.693666 2.537609 2.652953 1.821948 1.897976 1.999693 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 47 H 1S 2S 48 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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|47 H 1S|2S|48 H 1S|2S 1.13276 0.85882 0.98353 0.93262 1.06640 1.26059 0.96513 0.25985 0.42603 0.29127 1.13229 0.85946 0.93757 0.90778 1.14275 1.34215 0.95263 0.39312 0.47597 0.16121 1.13232 0.85943 0.94152 0.90672 1.34282 0.96737 1.11963 0.48026 0.17044 0.36557 1.13230 0.85945 0.93819 0.91042 0.95991 1.12030 1.35404 0.17538 0.37533 0.47067 1.13278 0.85878 0.99808 0.91262 1.11064 1.11357 1.06362 0.28654 0.38664 0.28975 1.13279 0.85875 1.00056 0.91428 0.88584 1.07784 1.32190 0.18542 0.35530 0.40653 1.15909 0.83119 0.81669 0.73252 1.06783 1.03079 1.02200 0.29662 0.23333 0.19582 1.15968 0.83037 0.87810 0.74507 1.00566 1.03617 0.90910 0.26222 0.25724 0.00886 1.15974 0.83029 0.88295 0.75797 0.98071 0.90272 1.04913 0.21570 0.02486 0.25979 1.15987 0.83057 0.93769 0.47731 0.95057 0.97034 0.92919 0.08329 0.27295 0.18915 1.17432 0.81421 0.72600 0.61614 0.86492 0.91305 0.87405 0.07481 0.18791 0.11493 1.17428 0.81428 0.72339 0.62017 0.86129 0.92274 0.87644 0.06322 0.18405 0.10666 1.17430 0.81424 0.72854 0.66440 0.83252 0.83743 0.96689 0.06377 0.12759 0.20724 1.17427 0.81421 0.72351 0.63165 0.88609 0.92775 0.85499 0.11197 0.18684 0.07896 1.17439 0.81399 0.77257 0.27300 0.83399 0.87468 0.84071 0.12765 0.11674 0.02748 1.17424 0.81383 0.74392 0.46093 0.86196 0.87623 0.89966 0.01008 0.00709 -0.24822 1.17444 0.81410 0.75169 0.63215 0.68437 0.95674 0.93873 0.01528 0.21747 0.11679 1.17433 0.81384 0.75431 0.41864 0.87314 0.85361 0.86487 0.12572 0.03307 0.12411 1.17428 0.81399 0.74105 0.57860 0.86155 0.88007 0.90469 0.24854 0.20830 0.14598 1.17439 0.81384 0.76306 0.35361 0.82320 0.91042 0.80906 0.09380 0.09653 0.00236 1.17442 0.81387 0.76517 0.36557 0.88960 0.84557 0.80269 0.06723 0.03820 0.04003 1.17438 0.81389 0.76099 0.37057 0.82222 0.80173 0.92351 0.09279 0.08791 0.11619 1.17444 0.81420 0.78140 0.46968 0.80327 0.88542 0.87790 0.22330 0.19655 0.19300 1.17439 0.81428 0.75046 0.69224 0.94356 0.99788 0.68059 0.18585 0.19977 0.07200 1.17438 0.81430 0.74848 0.69436 0.97509 0.67285 0.97796 0.19733 0.06195 0.20798 1.17439 0.81430 0.74920 0.69401 0.67322 0.96412 0.98556 0.06385 0.20097 0.19712 0.51187 0.28411 0.51330 0.29190 0.51172 0.27703 0.51292 0.27831 0.50597 0.23157 0.51458 0.26217 0.51145 0.26915 0.51154 0.27023 0.49867 0.19173 0.51177 0.25002 0.51165 0.25156 0.51380 0.26589 0.51750 0.24001 0.51454 0.26270 0.50371 0.21225 0.51281 0.27508 0.51411 0.25628 0.50711 0.22267 0.51293 0.27459 0.51438 0.25909 0.51254 0.26631 0.50710 0.22031 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.177003 -0.304938 -0.286051 -0.295989 -0.153029 -0.139207 -0.385871 -0.092463 -0.063847 0.199053 -0.360349 -0.346502 -0.416905 -0.390225 0.144810 0.400274 -0.301766 -0.035631 -0.557038 0.159730 0.197653 0.035809 -0.419168 -0.511010 -0.524684 -0.516729 0.204027 0.194799 0.211245 0.208766 0.262458 0.223256 0.219399 0.218227 0.309603 0.238214 0.236785 0.220306 0.242496 0.222761 0.284049 0.212111 0.229608 0.270227 0.212471 0.226535 0.221142 0.272588 0.00000 -8.86814431e-01 2.30237258e-01 1.31140235e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2541 0.5852 3.3333 4.0662 -184.1717 -143.7509 -152.5448 -14.4596 21.2419 -1.1492 -24.0159 16.4049 7.6110 -14.4596 21.2419 -1.1492 -480.1319 42.1339 81.8113 -6.1482 12.8651 135.0469 -67.7180 -6.3276 39.3905 6.9810 -16259.0408 -3015.0292 -3109.8848 1172.0984 1983.6391 1469.3590 -79.5288 1421.0972 -237.9050 -2618.9056 -3158.1319 -948.1222 -22.5585 282.2414 470.5880 0 -1291.4865042 3.328E-9 1.118E-5 -17.8552527,12.1966551,5.6585976,-10.7503914,15.7928108,-0.8544116 C01 [X(C16H22N4O6)] -0.8868144 0.2302373 1.3114023 @ 0.000009263 0.000003333 -0.000001157 -0.000018305 0.000007577 0.000019521 -0.000005330 0.000014218 -0.000012769 0.000017786 -0.000021093 0.000016845 0.000008785 -0.000011844 0.000007138 -0.000017998 -0.000014096 0.000000500 0.000011567 0.000012189 0.000005278 -0.000001141 0.000001142 0.000000011 -0.000005247 0.000006323 -0.000003383 0.000011375 0.000029192 -0.000001362 0.000002917 0.000020507 0.000003134 -0.000000420 -0.000009200 0.000001894 -0.000004067 -0.000001533 -0.000000435 0.000010836 0.000007085 0.000003257 0.000000683 -0.000001324 0.000000535 -0.000006652 0.000001783 -0.000001407 -0.000014729 -0.000007272 0.000004966 0.000000173 -0.000000780 0.000000360 0.000003535 0.000006014 0.000003554 0.000019155 -0.000025921 0.000006182 0.000009580 -0.000010396 -0.000010427 -0.000031035 0.000027209 -0.000019235 0.000011183 -0.000013606 0.000020143 0.000035880 -0.000009092 -0.000030293 0.000028109 -0.000020304 -0.000010052 -0.000015269 -0.000017364 -0.000009715 0.000003354 0.000005313 0.000007022 0.000000702 0.000006278 0.000003359 -0.000002588 0.000004449 0.000010023 0.000003478 0.000008263 0.000000597 0.000005773 0.000001208 0.000010986 0.000004267 0.000011808 0.000009931 -0.000001403 0.000005878 0.000003174 0.000002561 0.000005016 0.000003013 -0.000006637 0.000000832 0.000001295 0.000004764 0.000000206 0.000006132 0.000001017 0.000000812 0.000002312 -0.000007281 0.000003319 -0.000001232 0.000001089 -0.000004257 0.000006461 -0.000002861 -0.000022965 -0.000006665 -0.000011006 -0.000009242 -0.000000647 -0.000011318 -0.000012151 0.000005050 -0.000014616 0.000012846 -0.000013069 -0.000019272 0.000009827 -0.000008841 -0.000014245 0.000000256 -0.000005944 -0.000002048 -0.000005917 -0.000018142 0.000005056 0.000006097 -0.000000554 0.000000581 -0.000000624 -0.000007343 344.19439999999975 AuxInfo=1/0/N:25,26,24,12,11,14,13,17,19,23,16,21,18,22,20,15,7,9,8,10,5,6,3,4,2,1/E:(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1,22.1/rA:48OOOOO1O1NN2N2NCCCCC3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s5s6;;s11;s7s11;s12;s7s8;s15;s1s14;s9s16;s16;s2s18;s3s19;s4s20s21;s8s9;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s7;s17;s17;s19;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000182212 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C16H22N4O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.19439999999975 0 1 AuxInfo=1/0/N:25,26,24,12,11,14,13,17,19,23,16,21,18,22,20,15,7,9,8,10,5,6,3,4,2,1/E:(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1,22.1/rA:48OOOOO1O1NN2N2NCCCCC3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s5s6;;s11;s7s11;s12;s7s8;s15;s1s14;s9s16;s16;s2s18;s3s19;s4s20s21;s8s9;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s7;s17;s17;s19;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27077.inp" -scrdir="/scratch/" chk=000182212-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 000182212 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 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000368 0.000077 0.088954 0.024779 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.287287e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2268.2008186613 304 712 304 97 97 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.19439999999975 AuxInfo=1/0/N:25,26,24,12,11,14,13,17,19,23,16,21,18,22,20,15,7,9,8,10,5,6,3,4,2,1/E:(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1,22.1/rA:48OOOOO1O1NN2N2NCCCCC3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s5s6;;s11;s7s11;s12;s7s8;s15;s1s14;s9s16;s16;s2s18;s3s19;s4s20s21;s8s9;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s7;s17;s17;s19;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.530815 0.000000 10.310448 4.877942 0.000000 11.284287 2.786143 2.841259 0.000000 2.378439 10.201917 10.898512 11.300408 0.000000 2.313189 12.150458 12.157887 12.949275 2.295850 0.000000 6.786485 6.214496 5.188026 6.557308 7.866207 9.029524 0.000000 7.037254 5.154387 6.142914 6.488283 7.495109 9.118498 2.346658 0.000000 8.515006 2.906171 5.657474 4.924112 8.406529 10.332659 4.197396 2.440011 0.000000 1.514705 10.954438 11.152497 11.851140 1.271516 1.258399 7.948182 7.907550 9.086558 0.000000 4.965602 8.359054 7.338473 8.837571 6.568594 7.278241 2.526489 3.794825 6.043418 6.336752 0.000000 3.801144 7.966917 7.591204 8.722305 5.112898 6.083224 3.118943 3.610229 5.617460 5.029428 1.544209 0.000000 6.332204 7.482747 6.615681 8.015044 7.662110 8.636251 1.473443 2.838685 5.141400 7.608992 1.548137 2.582137 0.000000 2.402060 9.185834 8.634274 9.845728 4.182414 4.715160 4.538220 5.110847 6.966647 3.794603 2.564045 1.547472 3.955672 0.000000 7.147272 4.965125 4.933556 5.709779 7.818756 9.284959 1.377962 1.361758 2.820157 8.118615 3.537145 3.626955 2.518140 5.104718 0.000000 7.996955 3.791519 3.706104 4.250284 8.464892 10.015995 2.467581 2.462828 2.482858 8.851899 4.779150 4.778452 3.850691 6.135641 1.461119 0.000000 1.492846 9.163173 9.187640 10.045132 2.673055 3.614613 5.493059 5.561589 7.046185 2.500353 3.917466 2.536269 5.118384 1.533251 5.734506 6.616348 0.000000 8.616380 2.503924 4.261562 3.780511 8.706859 10.489911 3.738943 2.804631 1.397456 9.281149 5.893521 5.638419 4.979329 6.972137 2.461723 1.444157 7.194124 0.000000 8.525270 4.244519 2.390546 3.714405 9.152563 10.524862 2.959941 3.778058 3.769763 9.433145 5.258337 5.451342 4.431178 6.672530 2.545213 1.420896 7.261391 2.482668 0.000000 9.657119 1.397549 3.771649 2.473963 9.604168 11.412251 4.946049 4.246246 2.452413 10.228507 7.166204 6.901815 6.286775 8.149462 3.787729 2.482907 8.290550 1.441668 2.850023 0.000000 9.572524 3.715038 1.403318 2.426609 10.012334 11.446825 4.358294 4.913557 4.257832 10.367636 6.629214 6.732051 5.829885 7.882634 3.814793 2.451721 8.342629 2.861020 1.400042 2.471674 0.000000 10.121611 2.385511 2.492632 1.402661 10.247708 11.891989 5.191700 5.107865 3.745239 10.764887 7.486161 7.386941 6.638937 8.571396 4.307859 2.849173 8.833504 2.477947 2.460393 1.416924 1.438001 0.000000 7.757543 4.247128 6.360950 6.085486 7.816789 9.669463 3.589123 1.373713 1.343924 8.421893 5.105105 4.693150 4.212245 6.096442 2.333221 2.749298 6.265512 2.326145 4.169353 3.652410 5.005636 4.802681 0.000000 10.140892 1.483692 6.074304 4.040798 9.503392 11.581390 6.730019 5.310298 2.950310 10.383249 8.585122 7.943573 7.865496 9.056701 5.411643 4.479716 8.800388 3.097138 5.182951 2.484120 4.854146 3.630868 4.204531 0.000000 10.681311 5.339399 1.481653 2.933409 11.124510 12.340611 6.337643 7.230380 6.545689 11.397493 8.290768 8.384690 7.758856 9.260329 6.060128 4.795509 9.666343 5.171712 3.562166 4.447437 2.466094 3.106429 7.356074 6.408945 0.000000 12.513128 2.909083 3.949032 1.483502 12.465233 14.206777 7.459374 7.155142 5.365863 13.072956 9.853417 9.788554 8.875497 11.006630 6.524560 5.117476 11.214294 4.437882 4.758064 3.096361 3.571192 2.460228 6.591487 4.240831 4.169300 0.000000 5.087998 9.337704 8.366794 9.894303 6.858108 7.358383 3.448832 4.532777 6.892360 6.508311 1.109302 2.183312 2.161383 2.801938 4.458887 5.778288 4.219348 6.856928 6.292328 8.172450 7.677075 8.532241 5.838811 9.531873 9.352605 10.867013 0.000000 5.075827 8.644721 7.002661 8.782782 6.846386 7.342998 2.783275 4.520719 6.597108 6.494953 1.110097 2.185427 2.190052 2.791017 3.957837 4.981910 4.212930 6.227407 5.163796 7.375005 6.482643 7.493632 5.818300 8.968710 7.871069 9.887309 1.777173 0.000000 4.124027 7.895479 8.129383 8.986025 5.112944 6.305836 3.458249 3.260393 5.314088 5.193085 2.175280 1.107763 2.800065 2.191795 3.691299 4.949625 2.773834 5.605266 5.859911 6.949405 7.134321 7.625001 4.230422 7.753699 8.986563 9.942492 2.529493 3.095580 0.000000 4.118923 7.043119 6.709580 7.731725 5.099435 6.297341 2.782665 3.220033 4.901944 5.183405 2.177170 1.107823 2.814111 2.187865 3.047614 3.973516 2.768952 4.794423 4.615168 5.973085 5.818284 6.427103 4.177688 7.029622 7.426543 8.846043 3.095110 2.542958 1.771859 0.000000 6.517414 7.361186 7.193210 8.258799 7.637070 8.778616 2.076123 2.339544 4.764946 7.699201 2.187819 2.795806 1.102552 4.240546 2.571437 4.020534 5.221499 4.897623 4.889242 6.294373 6.252163 6.860580 3.650352 7.625816 8.368510 9.004700 2.540847 3.103586 2.559248 3.105443 0.000000 7.145264 8.148748 6.862427 8.484159 8.639144 9.458265 2.106997 3.690403 5.921368 8.493958 2.185228 3.527315 1.107561 4.743820 3.269059 4.474345 6.035738 5.675101 4.857004 6.918546 6.229101 7.145371 5.036152 8.667121 8.084347 9.282113 2.439874 2.544091 3.779961 3.843742 1.792124 0.000000 2.613501 10.091766 9.532193 10.811566 4.599316 4.808528 5.123315 5.692482 7.723673 4.045995 2.806856 2.188982 4.250111 1.106554 5.793915 6.952561 2.167428 7.812589 7.524236 9.054991 8.790879 9.506719 6.733062 9.963486 10.227547 11.931504 2.588550 3.126843 2.549082 3.104079 4.450188 4.885058 0.000000 2.613630 9.433559 8.344368 9.785250 4.589773 4.804358 4.688126 5.666614 7.441996 4.040306 2.806643 2.189345 4.256418 1.106648 5.401369 6.288245 2.167630 7.246872 6.592615 8.322341 7.751986 8.567561 6.697362 9.405864 8.877708 11.026266 3.145170 2.576104 3.107121 2.545134 4.784128 4.931521 1.781749 0.000000 7.128324 6.403770 4.547816 6.301970 8.317248 9.347060 1.019314 3.263496 4.785665 8.323308 2.942003 3.673078 2.146830 4.917817 2.065540 2.630440 5.937981 4.051674 2.588462 5.050862 3.950635 5.012297 4.394989 7.064889 5.684049 7.283153 3.882461 2.802314 4.228787 3.258512 2.982248 2.444478 5.544931 4.838351 0.000000 2.130616 9.164021 9.697369 10.336340 2.612050 3.905611 5.759334 5.412889 6.874620 2.744285 4.258004 2.822581 5.294367 2.201183 5.846047 6.809682 1.105385 7.236173 7.638007 8.395282 8.733717 9.097185 5.996417 8.687164 10.247440 11.413011 4.450962 4.793932 2.604818 3.154215 5.164060 6.246319 2.534863 3.103867 6.360060 0.000000 2.130647 8.425701 8.519888 9.245700 2.594437 3.900201 5.371955 5.385330 6.553032 2.735449 4.258110 2.822973 5.299676 2.201392 5.453143 6.122529 1.105421 6.614671 6.712197 7.590567 7.675659 8.099946 5.955717 8.034338 8.885813 10.452735 4.799780 4.451025 3.158113 2.599850 5.457481 6.283345 3.103850 2.535401 5.748115 1.799941 0.000000 8.359371 5.335958 2.536342 4.550740 9.253901 10.415385 2.724278 4.202438 4.691204 9.387044 4.844882 5.272144 4.107105 6.413445 2.850951 2.216845 7.185386 3.495325 1.094875 3.943303 2.124519 3.427497 4.872819 6.261632 3.715375 5.619493 5.848415 4.564497 5.835022 4.539784 4.779650 4.374014 7.212010 6.201759 2.012224 7.670634 6.719401 0.000000 7.927959 4.886244 7.440672 6.997189 7.822184 9.747699 4.436561 2.091935 2.082169 8.497605 5.602319 5.080599 4.789565 6.409928 3.303630 3.844138 6.452607 3.316692 5.264219 4.529897 6.074985 5.774009 1.095085 4.598497 8.415803 7.396221 6.193716 6.441323 4.401726 4.719589 4.028974 5.610174 6.942597 7.147240 5.324305 5.999057 6.236892 5.950742 0.000000 11.141026 2.056122 6.814732 4.464881 10.378381 12.500076 7.784529 6.307294 3.894522 11.311380 9.667171 9.019663 8.914052 10.123762 6.455241 5.504268 9.816537 4.102713 6.146671 3.342235 5.681134 4.346694 5.132069 1.100781 7.060058 4.363612 10.600357 10.064013 8.791863 8.117002 8.636283 9.693125 11.023087 10.487717 8.113934 9.663835 9.041558 7.235549 5.405889 0.000000 9.666673 2.127382 6.534823 4.819261 9.036125 11.155275 6.324241 4.613807 2.263396 9.928918 8.058851 7.385745 7.320268 8.541190 4.962737 4.291418 8.282308 2.890789 5.257365 2.801121 5.209827 4.149859 3.382651 1.099925 7.045552 5.024403 8.938157 8.561035 7.067090 6.561798 6.952434 8.149710 9.380809 9.002171 6.804239 8.058544 7.609438 6.307862 3.612174 1.823574 0.000000 9.575006 2.129514 5.996096 4.101747 8.842950 10.895473 6.769524 5.521736 3.395088 9.733346 8.460404 7.700262 7.919988 8.675269 5.527650 4.586711 8.310722 3.371375 5.181314 2.777027 4.837860 3.723895 4.549845 1.106436 6.136602 4.606041 9.444597 8.768800 7.599138 6.722056 7.771444 8.785392 9.639808 8.959283 7.046963 8.270023 7.456645 6.209667 5.001275 1.807657 1.814250 0.000000 11.396784 6.338386 2.059984 3.790643 11.970977 13.060941 6.988805 8.092677 7.539657 12.166339 8.886707 9.110153 8.363686 9.944976 6.861961 5.665747 10.441936 6.150494 4.338162 5.455259 3.338107 4.077227 8.304669 7.464085 1.100414 4.835751 9.913265 8.372670 9.773652 8.202933 9.048372 8.573582 10.878145 9.481279 6.233456 11.079219 9.696399 4.283069 9.378480 8.078871 8.105852 7.219608 0.000000 11.247235 4.828382 2.136927 2.225305 11.483666 12.837862 6.963315 7.541978 6.498027 11.863672 9.009569 8.991527 8.420070 9.904569 6.487809 5.112338 10.190663 5.182769 4.060234 4.193327 2.759823 2.855738 7.467200 5.895992 1.101357 3.394215 10.088512 8.681507 9.505079 7.988136 8.926201 8.808002 10.900554 9.596533 6.420003 10.701753 9.355476 4.455599 8.480985 6.413776 6.659322 5.641369 1.813767 0.000000 9.846309 5.588722 2.130212 3.523732 10.269159 11.415322 6.155132 7.099823 6.555435 10.514673 7.867442 7.842347 7.530249 8.580333 5.938376 4.776611 8.911811 5.225759 3.612693 4.650073 2.786458 3.484767 7.285586 6.459868 1.107284 4.912011 8.944089 7.396537 8.507200 6.857631 8.181578 7.944578 9.580465 8.140588 5.505424 9.552078 8.091063 3.694569 8.334636 7.187868 7.059583 6.019711 1.807145 1.813009 0.000000 13.299502 3.780635 4.458876 2.061377 13.197481 14.917007 8.434625 8.207602 6.393682 13.812250 10.798833 10.714850 9.871480 11.876074 7.541670 6.110077 12.045751 5.461925 5.634060 4.078000 4.343669 3.334624 7.641324 4.962111 4.358512 1.100489 11.831352 10.772910 10.912790 9.741099 10.045001 10.270935 12.830235 11.841084 8.195120 12.284229 11.235943 6.428792 8.438083 4.935348 5.853009 5.218290 4.887382 3.422146 5.135556 0.000000 12.817773 3.483735 3.848148 2.129905 12.937843 14.627753 7.281585 7.111672 5.532738 13.484875 9.757675 9.857598 8.664827 11.146904 6.434797 5.092791 11.492013 4.580708 4.671681 3.439220 3.577928 2.754620 6.653799 4.920472 4.353432 1.106010 10.727958 9.789733 10.011196 8.983655 8.803438 8.950758 12.016317 11.166440 7.073167 11.690964 10.806166 5.440859 7.477085 5.103332 5.545586 5.403639 4.878589 3.769156 5.226520 1.808130 0.000000 12.454888 2.225413 4.748739 2.133325 12.250246 14.108221 7.578819 6.927383 4.888023 12.942704 9.936840 9.762698 8.941877 11.006311 6.498016 5.161278 11.116805 4.209131 5.102335 2.870534 4.091390 2.767691 6.175376 3.446203 5.038149 1.101174 10.930034 10.085293 9.800951 8.832065 8.941954 9.422063 11.919372 11.128879 7.548879 11.214547 10.361321 6.073844 6.863966 3.414949 4.227552 3.979497 5.806161 4.271399 5.653045 1.814456 1.814403 0.000000 C16H22N4O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.19439999999975 AuxInfo=1/0/N:25,26,24,12,11,14,13,17,19,23,16,21,18,22,20,15,7,9,8,10,5,6,3,4,2,1/E:(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1,22.1/rA:48OOOOO1O1NN2N2NCCCCC3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s5s6;;s11;s7s11;s12;s7s8;s15;s1s14;s9s16;s16;s2s18;s3s19;s4s20s21;s8s9;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s7;s17;s17;s19;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2743243 0.0711953 0.0692107 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= 20100 NPrTT= 102990 LenC2= 15438 LenP2D= 46757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.74D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 276 276 276 276 276 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1290.94026057049 -1290.87369276640 0.066567804086 -1272.12965176565 18.744041000756 -1272.12950537310 0.000146392548 -1252.71860230567 19.410903067427 -1212.26494160804 40.453660697632 -1043.76605481077 168.498886797267 -1272.06590803297 -228.299853222200 -1287.10482469120 -15.038916658227 -1288.87742110557 -1.772596414371 -1290.59138524858 -1.713964143008 -1290.90695921492 -0.315573966339 -1291.02084202239 -0.113882807469 -1291.38118394136 -0.360341918976 -1291.35343910081 0.027744840555 -1291.43753850379 -0.084099402979 -1291.47976428297 -0.042225779186 -1291.48482733054 -0.005063047569 -1291.48662373800 -0.001796407459 -1291.48669664100 -0.000072902996 -1291.48670252129 -0.000005880297 -1291.48670310744 -0.000000586145 -1291.48670320704 -0.000000099607 -1291.48670332001 -0.000000112969 -1291.48670334132 -0.000000021311 -1291.48670334966 -0.000000008334 -1291.48670335148 -0.000000001818 -1291.48670335191 -0.000000000433 -1291.48670335196 -0.000000000055 -1291.48670335206 -0.000000000099 -1291.48670335205 0.000000000015 -1291.48670335 31 1.285672779765e+03 -7.555439315676e+03 2.710079013897e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300046 IEndB= 300046 NGot= 402653184 MDV= 402462499 LenX= 402462499 LenY= 402369642 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652396 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= 630000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.01D-14 1.00D-09 XBig12= 5.89D+02 1.01D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 5.94D+02 9.84D+00. 144 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 2.32D+00 2.12D-01. 144 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 1.86D-03 5.45D-03. 103 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 3.21D-07 9.36D-05. 11 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 1.82D-11 4.18D-07. 3 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 3.06D-15 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 693 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.661 -39.132 231.890 31.878 22.923 219.079 507.650 -107.193 464.688 62.313 92.012 443.875 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8439.700S 2017-10-26T15:48:51.000+02:00 -18.84254 -18.83532 -18.83409 -18.78935 -18.78777 -18.78678 -14.25601 -14.03831 -13.99506 -13.99352 -9.99543 -9.97420 -9.97351 -9.97315 -9.96929 -9.95707 -9.95310 -9.94129 -9.94020 -9.94002 -9.93464 -9.93452 -9.91910 -9.91686 -9.91196 -9.90840 -1.16032 -1.00573 -0.97638 -0.96493 -0.96065 -0.94774 -0.91296 -0.86845 -0.80372 -0.77816 -0.74730 -0.71612 -0.69727 -0.69256 -0.65351 -0.64584 -0.63563 -0.62246 -0.59773 -0.58779 -0.57477 -0.55608 -0.54574 -0.54157 -0.51558 -0.51203 -0.50181 -0.48847 -0.48000 -0.47224 -0.46056 -0.45479 -0.44690 -0.44190 -0.42415 -0.41993 -0.41794 -0.41076 -0.40595 -0.40127 -0.39680 -0.39188 -0.38732 -0.38394 -0.38238 -0.37448 -0.37281 -0.36981 -0.36168 -0.34693 -0.33662 -0.32999 -0.32834 -0.31229 -0.30893 -0.30722 -0.30112 -0.29785 -0.29675 -0.28829 -0.28480 -0.27438 -0.26890 -0.25754 -0.24738 -0.24479 -0.23633 -0.22230 -0.20037 -0.19644 -0.18680 -0.12960 -0.07888 -0.06172 -0.05757 -0.01553 0.01390 0.03210 0.04086 0.04524 0.05191 0.06013 0.07790 0.07980 0.09161 0.10171 0.11207 0.11261 0.11517 0.12240 0.12541 0.12932 0.13307 0.13495 0.13778 0.14262 0.15135 0.15495 0.15797 0.16144 0.16431 0.16848 0.17028 0.17600 0.17683 0.17886 0.18293 0.18523 0.18670 0.19426 0.20485 0.20644 0.21137 0.21438 0.21716 0.22433 0.22785 0.22952 0.23561 0.24216 0.24406 0.24827 0.25651 0.26150 0.26452 0.26851 0.27452 0.28431 0.28643 0.28974 0.29300 0.29850 0.30182 0.30558 0.30849 0.31224 0.31644 0.31871 0.32807 0.33251 0.34030 0.34471 0.34847 0.35147 0.36680 0.36817 0.37637 0.39397 0.39440 0.40244 0.41037 0.41402 0.41686 0.42021 0.42548 0.43714 0.45040 0.45365 0.45903 0.46604 0.47065 0.47155 0.47795 0.49309 0.49616 0.50498 0.51715 0.55459 0.55685 0.56194 0.57316 0.58044 0.58476 0.59709 0.60103 0.61181 0.61971 0.62434 0.63373 0.65181 0.66956 0.68269 0.69155 0.70463 0.72175 0.72726 0.74040 0.74848 0.76517 0.77249 0.78072 0.78981 0.79677 0.79942 0.81373 0.83206 0.84289 0.85325 0.86803 0.87494 0.88018 0.89105 0.89344 0.89870 0.90897 0.92104 0.92279 0.93554 0.95274 0.96125 0.97376 0.98430 0.99503 1.00740 1.02515 1.03070 1.04374 1.05761 1.06641 1.07273 1.07798 1.09045 1.09764 1.11024 1.11698 1.12227 1.13740 1.14095 1.15054 1.15891 1.16890 1.17594 1.17893 1.18852 1.19217 1.19619 1.21114 1.21870 1.22410 1.24510 1.30704 1.35847 1.43346 1.45681 1.48720 1.55944 1.56863 1.67483 1.71189 1.72195 1.74381 1.77786 22.27545 22.46423 22.48899 22.52167 22.52318 22.53010 22.53308 22.53941 22.57088 22.59309 22.62790 22.64010 22.65667 22.69954 22.70297 22.79316 31.10837 31.49964 31.54983 31.57355 41.40842 41.47066 41.51649 41.54108 41.55229 41.57038 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.177012 -0.304875 -0.285911 -0.295976 -0.153045 -0.139196 -0.385850 -0.092381 -0.063839 0.199064 -0.360455 -0.346543 -0.416864 -0.390226 0.144768 0.400451 -0.301747 -0.035607 -0.556786 0.159555 0.197015 0.035693 -0.419307 -0.510973 -0.524597 -0.516613 0.204044 0.194831 0.211262 0.208782 0.262447 0.223255 0.219402 0.218229 0.309611 0.238221 0.236781 0.220419 0.242537 0.222754 0.284043 0.212109 0.229599 0.270211 0.212487 0.226520 0.221139 0.272576 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O N N N N C C C C C C C C C C C C C C C C -0.177012 -0.304875 -0.285911 -0.295976 -0.153045 -0.139196 -0.076239 -0.092381 -0.063839 0.199064 0.038419 0.073501 0.068838 0.047405 0.144768 0.400451 0.173256 -0.035607 -0.336368 0.159555 0.197015 0.035693 -0.176770 0.207933 0.187701 0.203621 0.00000 1.13807010e+00 1.05178868e+00 3.97315913e-01 2.98660932e+02 -3.91315253e+01 2.31890185e+02 3.18781106e+01 2.29231054e+01 2.19079001e+02 -0.0008 -0.0007 -0.0005 2.8468 6.2395 11.9286 12.7331 17.0759 22.7931 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6529 14.8192 22.5161 37.4472 44.3895 60.2281 69.3132 72.0155 87.0676 88.4696 95.5659 101.4364 117.2871 131.7879 133.7595 148.0646 159.3865 162.4657 175.8150 182.2555 199.2897 207.4779 223.5063 232.2291 264.8969 296.1608 303.2074 316.5341 334.8117 353.8853 365.6892 387.8067 420.1404 438.1140 462.8534 484.0469 509.9152 529.9204 539.8250 562.3610 589.5459 617.1529 624.5830 644.1765 660.6318 662.8280 684.9514 741.4371 756.6841 757.4911 793.7714 800.7255 812.2314 842.8442 852.3439 859.4142 881.8637 905.3518 915.3876 927.1312 934.6887 957.8097 982.9696 1016.6296 1049.1996 1054.0438 1078.7948 1092.7659 1100.8996 1109.0805 1110.8424 1111.4104 1121.6177 1144.5037 1153.8277 1156.3862 1159.1879 1164.3326 1172.1075 1202.9326 1222.5224 1239.9148 1249.2403 1277.7653 1283.9906 1292.8096 1297.5265 1321.0276 1329.2932 1347.9624 1354.4852 1362.2035 1364.9344 1385.3606 1397.2665 1404.1420 1421.2770 1427.1217 1433.3520 1450.9392 1452.8078 1455.5844 1456.8159 1459.1070 1465.9479 1467.6132 1473.3093 1485.3073 1486.1899 1488.0917 1490.0466 1503.3406 1512.4685 1538.6898 1552.8287 1602.0285 2961.6204 2976.3354 2981.3164 2982.6519 2985.3164 2992.3833 2996.0703 3005.1611 3012.0212 3036.6175 3057.3724 3082.7372 3084.2927 3087.0472 3094.3984 3095.1175 3132.0767 3132.7943 3134.8622 3146.2661 3147.3341 3579.7387 7.6285 6.0411 7.2207 5.3663 5.1358 2.9059 3.9915 3.1393 2.4121 2.7065 2.2416 2.4799 1.9903 1.9964 2.3662 1.5019 1.5868 3.3130 2.9549 2.8847 4.4242 3.8080 3.9182 5.0747 4.6202 6.5728 3.4443 5.3385 3.9293 4.1037 4.5168 4.4034 6.0590 6.3904 1.7402 3.1262 4.5693 3.9607 3.7531 3.7381 4.8157 6.6887 7.1886 13.5209 5.9945 6.3985 5.1938 1.1212 8.7570 14.4171 1.3741 2.8315 4.1285 3.3377 4.1545 3.9181 1.8023 3.6644 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