Gaussian 09 GINC-KIMIK2028 CBGUSER 000236816 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 242.20999999999987 0 1 AuxInfo=1/0/N:9,20,18,19,17,16,12,14,15,13,11,7,10,4,2,8,6,3,5,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:39NCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s5;s3;s4;s1;s5;s6;s7s11;s6;s8;s8;s10;s13s16;s14;s15;s18s19;s2;s2;s4;s4;s7;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1300.inp" -scrdir="/scratch/" chk=000236816.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236816 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 2 4 9 3 21 22 5 7 8 23 24 6 10 11 13 12 25 14 15 26 27 28 16 29 12 30 31 17 32 18 33 19 34 17 35 36 20 37 20 38 39 1.5029 1.5036 1.4927 1.5117 1.1131 1.118 1.4391 1.3784 1.5106 1.112 1.116 1.4209 1.4319 1.4312 1.4319 1.4229 1.0883 1.4021 1.4036 1.1049 1.1012 1.0989 1.3724 1.0935 1.3711 1.0882 1.0888 1.3719 1.0883 1.3983 1.0876 1.3964 1.0906 1.4247 1.0881 1.0885 1.3979 1.0886 1.3993 1.0887 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 1 3 3 21 2 2 5 1 1 1 8 8 23 3 3 6 5 5 11 3 3 12 4 4 14 1 1 1 26 26 27 5 5 16 6 6 12 7 7 11 6 6 17 8 8 18 8 8 19 10 10 17 13 13 16 14 14 20 15 15 20 18 18 19 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 9 9 3 21 22 21 22 22 5 7 7 8 23 24 23 24 24 6 10 10 11 13 13 12 25 25 14 15 15 26 27 28 27 28 28 16 29 29 12 30 30 11 31 31 17 32 32 18 33 33 19 34 34 17 35 35 16 36 36 20 37 37 20 38 38 19 39 39 110.1429 111.3243 109.9577 111.4889 112.6017 107.2608 110.2871 109.0838 105.8627 121.0529 119.0414 119.886 110.0951 113.0704 107.8251 111.0444 108.5799 106.0028 118.8302 122.6533 118.5165 119.7394 119.5053 120.7552 120.9167 120.881 118.2021 120.2796 119.996 119.7163 108.5926 109.1966 115.1127 106.7407 108.1343 108.7417 120.8565 118.617 120.5192 120.2275 118.7327 121.0398 120.3963 118.6324 120.9713 120.495 118.5851 120.9199 119.9764 120.3324 119.6912 120.0645 119.4414 120.4921 120.4303 120.7916 118.7778 120.1938 120.9794 118.8267 120.2391 119.798 119.9628 120.1724 119.893 119.9347 119.8308 120.1098 120.0593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 9 9 9 2 2 2 9 9 9 2 2 2 4 4 4 1 1 21 21 22 22 2 2 7 7 2 2 5 5 1 1 23 23 24 24 3 3 10 10 3 3 6 6 5 5 13 13 5 5 11 11 3 3 25 25 4 4 15 15 4 4 14 14 5 5 29 29 6 6 30 30 6 6 32 32 8 8 33 33 8 8 34 34 10 10 35 35 14 14 37 37 15 15 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 2 2 2 2 2 2 4 4 4 4 4 4 9 9 9 9 9 9 3 3 3 3 3 3 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 6 6 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 3 21 22 3 21 22 8 23 24 8 23 24 26 27 28 26 27 28 5 7 5 7 5 7 6 10 6 10 12 25 12 25 14 15 14 15 14 15 11 13 11 13 16 29 16 29 12 30 12 30 17 32 17 32 11 31 11 31 18 33 18 33 19 34 19 34 17 35 17 35 7 31 7 31 16 36 16 36 20 37 20 37 20 38 20 38 13 36 13 36 19 39 19 39 18 39 18 39 -179.287 56.1358 -59.9287 58.4727 -66.1045 177.831 68.3752 -56.475 -173.3288 -168.5809 66.5689 -50.2848 -61.6785 -177.7133 59.6761 175.9743 59.9395 -62.6711 66.965 -114.6484 -167.17 11.2167 -51.3055 127.0812 177.6108 -2.425 -0.7624 179.2018 -177.8972 1.9417 0.5086 -179.6524 -122.6867 58.354 3.3176 -175.6418 119.4828 -59.4766 0.5271 -179.4908 -179.4387 0.5435 179.526 -1.4486 -0.5097 178.5158 -0.0366 179.9599 179.9815 -0.022 -0.2001 179.8075 179.7819 -0.2106 -0.0064 179.874 -179.8496 0.0309 -178.76 1.186 0.2023 -179.8517 178.9346 -1.5893 -0.0306 179.4455 0.1228 179.9543 -178.8841 0.9474 -0.2326 179.8897 179.771 -0.1066 -0.1949 179.9288 179.7973 -0.0789 -0.1987 179.8745 179.8549 -0.0719 -0.1457 179.8865 -179.6162 0.416 0.2365 -179.8846 -179.5983 0.2806 0.0225 -179.9353 179.9492 -0.0086 0.1499 -179.8922 -179.8822 0.0756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 234 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 11329 LenP2D= 36620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.00D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00435 0.00519 0.00609 0.00957 0.01455 0.01517 0.01700 0.01707 0.01742 0.01906 0.01958 0.01970 0.01994 0.02036 0.02043 0.02087 0.02089 0.02096 0.02104 0.02107 0.02108 0.02114 0.02114 0.02122 0.02145 0.02177 0.02251 0.02279 0.02365 0.04821 0.05583 0.06358 0.06646 0.06912 0.07234 0.09917 0.10198 0.13378 0.13587 0.14549 0.15800 0.15982 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16018 0.16055 0.16077 0.16235 0.18191 0.18959 0.21951 0.21997 0.22004 0.22061 0.22476 0.23127 0.23406 0.23532 0.23756 0.24508 0.24790 0.24933 0.26561 0.29506 0.31329 0.31921 0.32088 0.32343 0.32386 0.32957 0.33175 0.33594 0.33808 0.33924 0.34050 0.34756 0.34956 0.34971 0.34981 0.34990 0.35012 0.35022 0.35035 0.35065 0.35089 0.35397 0.35761 0.37578 0.38780 0.39736 0.40252 0.41113 0.41512 0.41650 0.42072 0.43020 0.45335 0.45888 0.46213 0.47381 0.48389 0.48670 0.49862 0.53911 RFO step: Lambda=-3.46147846D-08. 1 2 0.00074189 0.00000032 0.00000012 0.00000003 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 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 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 2.81955 2.81177 2.79413 2.87825 2.11771 2.09232 2.73335 2.64787 2.88078 2.11833 2.09319 2.74302 2.71262 2.71044 2.71151 2.70146 2.07291 2.67593 2.68213 2.08304 2.08719 2.11639 2.64015 2.06476 2.63535 2.07258 2.07031 2.63787 2.07288 2.67426 2.07377 2.66741 2.07247 2.70370 2.07103 2.07079 2.67044 2.07114 2.67573 2.07138 2.07092 1.94027 1.96663 1.95170 1.99436 1.92634 1.86637 1.88836 1.92202 1.86213 2.12269 2.08198 2.07809 1.97519 1.94880 1.86191 1.90774 1.90448 1.86131 2.08047 2.13603 2.06664 2.08676 2.08253 2.11387 2.12485 2.07828 2.08006 2.11507 2.09500 2.07267 1.91524 1.90973 1.97586 1.89009 1.88260 1.88826 2.11076 2.07267 2.09955 2.10110 2.07656 2.10551 2.09508 2.08671 2.10140 2.10942 2.07163 2.10213 2.10768 2.08439 2.09112 2.10633 2.07304 2.10381 2.10414 2.09344 2.08560 2.09287 2.09995 2.09037 2.09538 2.09279 2.09502 2.09718 2.09268 2.09332 2.08714 2.09779 2.09826 -3.06023 1.09026 -0.92873 1.01626 -1.11643 -3.13542 1.21213 -0.94929 -2.97649 -2.85616 1.26561 -0.76159 -1.01276 -3.08429 1.09141 3.06987 0.99834 -1.10914 1.17229 -2.00077 -2.95758 0.15254 -0.92846 2.18166 3.11238 -0.01787 0.00219 -3.12806 -3.11708 0.02451 -0.00615 3.13545 -2.18078 0.99288 0.00297 -3.10655 2.03233 -1.07719 0.00328 -3.13022 3.13398 0.00048 3.12476 -0.03865 -0.00558 3.11420 -0.00498 3.14096 3.12837 -0.00887 0.00339 3.14099 -3.12998 0.00762 0.00454 -3.13944 -3.13706 0.00215 -3.10979 0.03248 0.00013 -3.14078 3.11015 -0.03320 -0.00015 3.13969 0.00685 -3.13726 -3.11258 0.02648 0.00117 -3.13802 3.13835 -0.00084 -0.00226 3.13930 -3.13979 0.00177 -0.00002 -3.13902 3.14089 0.00188 0.00006 -3.13794 -3.13975 0.00544 -0.00288 3.13874 3.14123 -0.00034 -0.00007 3.14152 3.13893 -0.00267 0.00005 -3.14154 3.13805 -0.00354 0.00007 0.00002 0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00006 0.00006 -0.00001 0.00001 -0.00004 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00003 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00009 0.00001 -0.00009 0.00004 -0.00004 -0.00007 0.00000 0.00005 0.00003 0.00000 0.00003 -0.00002 0.00007 -0.00006 -0.00002 -0.00001 -0.00001 0.00004 0.00001 -0.00001 0.00000 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0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00028 -0.00014 -0.00019 0.00004 0.00018 0.00014 0.00026 0.00032 0.00024 -0.00003 0.00003 -0.00005 -0.00003 -0.00010 -0.00008 0.00033 0.00026 0.00028 0.00017 -0.00001 -0.00003 -0.00022 0.00011 -0.00007 -0.00024 -0.00013 -0.00006 0.00005 0.00017 0.00011 -0.00001 -0.00006 -0.00105 -0.00092 -0.00111 -0.00098 -0.00104 -0.00092 0.00010 0.00010 -0.00001 -0.00001 -0.00006 -0.00016 0.00005 -0.00005 -0.00007 -0.00002 -0.00007 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00004 0.00008 0.00009 0.00014 0.00015 0.00016 0.00003 0.00003 -0.00012 0.00003 0.00000 0.00016 -0.00006 -0.00006 0.00005 0.00004 0.00000 -0.00004 -0.00005 -0.00009 0.00001 -0.00002 -0.00002 -0.00005 -0.00005 -0.00002 -0.00006 -0.00002 -0.00002 0.00001 -0.00017 -0.00015 0.00003 0.00006 0.00003 0.00006 0.00004 0.00001 0.00000 -0.00003 -0.00001 0.00003 -0.00003 0.00001 0.00025 0.00010 0.00012 -0.00014 -0.00001 -0.00002 0.00003 -0.00002 -0.00006 0.00001 0.00000 -0.00004 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00026 -0.00005 -0.00020 0.00000 -0.00017 -0.00005 -0.00001 0.00013 0.00012 0.00002 0.00001 -0.00004 -0.00001 -0.00007 0.00001 0.00000 -0.00001 0.00009 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00004 0.00000 -0.00004 -0.00007 0.00006 0.00000 -0.00007 -0.00007 -0.00005 0.00011 0.00004 0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00004 0.00006 -0.00001 -0.00003 0.00005 0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00006 0.00002 0.00004 -0.00006 -0.00001 0.00006 -0.00005 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00060 -0.00045 -0.00047 -0.00008 0.00006 0.00004 0.00062 0.00068 0.00060 0.00019 0.00026 0.00018 -0.00028 -0.00034 -0.00031 0.00026 0.00021 0.00023 0.00034 0.00017 0.00011 -0.00006 0.00031 0.00015 -0.00024 -0.00018 -0.00008 -0.00002 0.00014 0.00006 -0.00002 -0.00010 -0.00126 -0.00104 -0.00136 -0.00113 -0.00126 -0.00104 0.00013 0.00010 0.00007 0.00005 -0.00005 -0.00016 0.00001 -0.00010 -0.00007 -0.00002 -0.00005 0.00000 -0.00005 -0.00003 -0.00008 -0.00005 0.00008 0.00009 0.00016 0.00017 0.00023 0.00027 0.00000 0.00004 -0.00019 -0.00004 0.00003 0.00019 -0.00006 -0.00008 0.00005 0.00003 -0.00003 -0.00004 -0.00008 -0.00009 0.00001 -0.00001 -0.00002 -0.00004 -0.00003 0.00000 -0.00007 -0.00004 -0.00004 0.00000 -0.00019 -0.00015 0.00005 0.00007 0.00007 0.00009 0.00003 0.00000 0.00000 -0.00004 0.00000 0.00004 -0.00003 0.00000 2.81979 2.81187 2.79425 2.87811 2.11770 2.09229 2.73338 2.64785 2.88072 2.11833 2.09319 2.74298 2.71261 2.71044 2.71151 2.70144 2.07292 2.67593 2.68212 2.08302 2.08717 2.11637 2.64015 2.06476 2.63534 2.07257 2.07030 2.63785 2.07287 2.67422 2.07377 2.66738 2.07247 2.70369 2.07103 2.07079 2.67044 2.07113 2.67571 2.07137 2.07092 1.94001 1.96658 1.95150 1.99436 1.92616 1.86632 1.88835 1.92214 1.86225 2.12272 2.08199 2.07805 1.97518 1.94874 1.86192 1.90773 1.90447 1.86140 2.08048 2.13603 2.06663 2.08677 2.08256 2.11383 2.12489 2.07828 2.08002 2.11500 2.09506 2.07268 1.91518 1.90966 1.97581 1.89020 1.88264 1.88831 2.11075 2.07269 2.09953 2.10110 2.07655 2.10554 2.09507 2.08666 2.10145 2.10941 2.07160 2.10218 2.10768 2.08438 2.09113 2.10632 2.07300 2.10387 2.10416 2.09348 2.08554 2.09285 2.10001 2.09032 2.09537 2.09279 2.09502 2.09718 2.09267 2.09333 2.08714 2.09779 2.09825 -3.06083 1.08981 -0.92920 1.01618 -1.11637 -3.13538 1.21275 -0.94861 -2.97588 -2.85596 1.26587 -0.76141 -1.01304 -3.08463 1.09110 3.07014 0.99855 -1.10891 1.17263 -2.00060 -2.95747 0.15249 -0.92815 2.18181 3.11214 -0.01805 0.00211 -3.12808 -3.11695 0.02457 -0.00617 3.13535 -2.18205 0.99184 0.00161 -3.10768 2.03107 -1.07823 0.00340 -3.13012 3.13405 0.00053 3.12471 -0.03881 -0.00557 3.11409 -0.00505 3.14094 3.12833 -0.00887 0.00334 3.14096 -3.13006 0.00757 0.00462 -3.13935 -3.13690 0.00232 -3.10957 0.03275 0.00013 -3.14074 3.10996 -0.03323 -0.00012 3.13988 0.00679 -3.13734 -3.11253 0.02652 0.00114 -3.13806 3.13827 -0.00093 -0.00226 3.13929 -3.13981 0.00173 -0.00005 -3.13902 3.14081 0.00184 0.00002 -3.13794 -3.13994 0.00528 -0.00283 3.13881 3.14130 -0.00025 -0.00004 3.14152 3.13893 -0.00270 0.00006 -3.14150 3.13801 -0.00354 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000009 0.003563 0.000742 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.056660e-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 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 2 4 9 3 21 22 5 7 8 23 24 6 10 11 13 12 25 14 15 26 27 28 16 29 12 30 31 17 32 18 33 19 34 17 35 36 20 37 20 38 39 1.492 1.4879 1.4786 1.5231 1.1206 1.1072 1.4464 1.4012 1.5244 1.121 1.1077 1.4515 1.4355 1.4343 1.4349 1.4296 1.0969 1.416 1.4193 1.1023 1.1045 1.1199 1.3971 1.0926 1.3946 1.0968 1.0956 1.3959 1.0969 1.4152 1.0974 1.4115 1.0967 1.4307 1.0959 1.0958 1.4131 1.096 1.4159 1.0961 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 4 1 1 1 3 3 21 2 2 5 1 1 1 8 8 23 3 3 6 5 5 11 3 3 12 4 4 14 1 1 1 26 26 27 5 5 16 6 6 12 7 7 11 6 6 17 8 8 18 8 8 19 10 10 17 13 13 16 14 14 20 15 15 20 18 18 19 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 9 9 3 21 22 21 22 22 5 7 7 8 23 24 23 24 24 6 10 10 11 13 13 12 25 25 14 15 15 26 27 28 27 28 28 16 29 29 12 30 30 11 31 31 17 32 32 18 33 33 19 34 34 17 35 35 16 36 36 20 37 37 20 38 38 19 39 39 111.1694 112.6794 111.8239 114.2685 110.371 106.9349 108.1952 110.1235 106.6922 121.6214 119.2887 119.0658 113.1702 111.6583 106.6797 109.3053 109.1188 106.645 119.202 122.3854 118.4095 119.5625 119.3201 121.1157 121.7449 119.0765 119.1786 121.1848 120.0348 118.7555 109.7354 109.4194 113.2086 108.2942 107.865 108.1894 120.9378 118.7552 120.2951 120.3843 118.9783 120.637 120.0392 119.5594 120.4012 120.8607 118.6957 120.4432 120.7612 119.4265 119.8123 120.6836 118.7767 120.5396 120.5581 119.9455 119.4962 119.9125 120.318 119.7695 120.0564 119.9079 120.0356 120.1593 119.9018 119.9386 119.5841 120.1947 120.2212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 9 9 9 2 2 2 9 9 9 2 2 2 4 4 4 1 1 21 21 22 22 2 2 7 7 2 2 5 5 1 1 23 23 24 24 3 3 10 10 3 3 6 6 5 5 13 13 5 5 11 11 3 3 25 25 4 4 15 15 4 4 14 14 5 5 29 29 6 6 30 30 6 6 32 32 8 8 33 33 8 8 34 34 10 10 35 35 14 14 37 37 15 15 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 2 2 2 2 2 2 4 4 4 4 4 4 9 9 9 9 9 9 3 3 3 3 3 3 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 6 6 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 3 21 22 3 21 22 8 23 24 8 23 24 26 27 28 26 27 28 5 7 5 7 5 7 6 10 6 10 12 25 12 25 14 15 14 15 14 15 11 13 11 13 16 29 16 29 12 30 12 30 17 32 17 32 11 31 11 31 18 33 18 33 19 34 19 34 17 35 17 35 7 31 7 31 16 36 16 36 20 37 20 37 20 38 20 38 13 36 13 36 19 39 19 39 18 39 18 -175.3385 62.4676 -53.2124 58.2274 -63.9665 -179.6465 69.4501 -54.3902 -170.54 -163.6457 72.5141 -43.6358 -58.0266 -176.7167 62.5334 175.8907 57.2006 -63.5493 67.1673 -114.6358 -169.4568 8.7402 -53.197 125.0 178.3263 -1.0239 0.1254 -179.2248 -178.5957 1.4045 -0.3522 179.648 -124.9497 56.8878 0.1704 -177.9921 116.4439 -61.7185 0.1879 -179.3485 179.5641 0.0277 179.0356 -2.2146 -0.3196 178.4302 -0.2853 179.9638 179.2426 -0.5084 0.1943 179.9657 -179.3346 0.4367 0.26 -179.8766 -179.7403 0.1232 -178.1781 1.8611 0.0073 -179.9534 178.1984 -1.902 -0.0084 179.8911 0.3927 -179.752 -178.338 1.5173 0.0671 -179.7952 179.814 -0.0483 -0.1296 179.8688 -179.8969 0.1014 -0.0011 -179.8528 179.9595 0.1079 0.0034 -179.7907 -179.8944 0.3115 -0.165 179.8366 179.9791 -0.0193 -0.0041 179.9958 179.8474 -0.1527 0.003 -179.9969 179.797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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6.100190 6.882222 2.495485 5.987233 7.273578 4.346130 7.216070 3.881680 0.000000 6.583525 6.354258 5.404350 7.720191 3.958240 3.457156 6.189983 7.568851 7.104895 3.442495 4.662519 5.892262 2.166493 8.526495 6.791583 2.191963 1.095817 8.777822 7.099645 8.119213 7.365582 6.262681 8.586219 8.152071 7.270964 6.459586 7.465643 8.050879 4.346201 4.813985 6.820080 2.504862 9.256591 6.198468 2.514426 0.000000 5.751213 5.665871 6.950257 4.740182 7.376770 8.733179 7.972840 3.450973 7.090282 6.761211 9.560786 9.228931 9.405393 2.179582 3.918765 7.614245 8.920116 1.096000 3.439889 2.179136 5.793977 4.781428 4.723833 5.356956 7.948921 7.865842 7.390104 7.321374 5.804980 10.593790 10.051486 10.454243 2.507211 5.015416 7.442910 9.661305 0.000000 5.123029 5.599109 6.384863 4.725607 6.015864 7.218795 7.771257 3.450639 6.370973 4.747490 8.488293 8.725741 7.332564 3.917094 2.176359 4.955203 6.348798 3.438906 1.096128 2.180719 6.439675 4.887210 5.598132 4.932860 8.254852 6.833940 6.325428 7.196362 3.850087 9.397756 9.781694 8.377962 5.014483 2.515252 4.282334 6.785014 4.347055 0.000000 6.219818 6.344905 7.370578 5.467051 7.313845 8.580664 8.630326 3.943069 7.618129 6.284683 9.693572 9.715852 8.885178 3.444305 3.444173 6.716854 8.063902 2.180748 2.183553 1.095885 6.881215 5.400691 5.939236 5.902930 8.909085 8.239492 7.753022 8.182434 5.359187 10.650536 10.687853 9.926606 4.349020 4.355182 6.209885 8.576974 2.512892 2.514588 0.000000 0.5709215 0.2120938 0.1745771 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= 235 235 235 236 236 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 11281 LenP2D= 36339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.14D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 235 235 235 236 236 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -788.783183961482 -788.901495172114 -0.118311210632 -789.070068589870 -0.168573417755 -789.067082858194 0.002985731676 -789.072985654156 -0.005902795962 -789.073413356186 -0.000427702030 -789.073442759119 -0.000029402933 -789.073446625227 -0.000003866108 -789.073484125046 -0.000037499819 -789.073484374942 -0.000000249896 -789.073484343193 0.000000031749 -789.073484469539 -0.000000126346 -789.073484476320 -0.000000006782 -789.073484476676 -0.000000000356 -789.073484476696 -0.000000000020 -789.073484476712 -0.000000000015 -789.073484477 16 7.855585110761e+02 -4.702804618144e+03 1.692871967874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.81237779e-01 -3.80124679e-01 -5.50819410e-02 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005981751 -0.018380432 -0.002656635 0.005926026 0.013674958 0.002915624 0.013803981 0.003718372 -0.000405289 -0.004224374 0.005478918 0.011480163 0.012083582 -0.002845654 0.000276488 -0.016569167 0.003164824 0.000811867 -0.011356192 -0.006162120 -0.004643126 -0.001484816 -0.013033317 0.000609523 -0.005956320 0.016436709 0.006922245 0.012976499 -0.014499360 -0.006868532 -0.004453837 0.013841699 0.005602894 0.000996573 -0.015734317 -0.006529928 -0.009100949 -0.011044901 -0.005772126 0.000925887 -0.002423668 -0.001492010 -0.003821319 0.001086157 0.005981789 -0.004101245 0.013653597 0.005547862 0.007601431 0.013219151 0.006724136 0.006431686 -0.000154647 -0.009496947 -0.001023681 0.008641328 0.005415387 0.005277643 0.007822662 -0.003923036 -0.000645362 -0.004302600 0.001505290 -0.001152583 -0.005039911 0.003705035 -0.001369322 -0.001945241 -0.004013807 -0.004646943 0.000651704 -0.003044371 0.003943616 -0.003941906 -0.001809376 0.000734673 -0.001656214 -0.000803599 0.002871156 -0.000411668 0.001225532 0.002098924 -0.008804816 -0.006503387 -0.001079563 -0.000089731 0.000331048 -0.005630639 0.001078084 -0.000007798 -0.004027445 -0.002634810 -0.001437847 -0.005629770 0.001115356 -0.000021170 -0.000474873 -0.005831611 -0.002142199 -0.001943931 -0.000701800 0.003186010 0.004085540 0.003103552 0.001560121 -0.002678130 0.004170421 0.001717237 0.002822091 -0.000034661 -0.004391729 -0.000024491 0.004450918 0.002489203 0.002833894 0.004364974 -0.002044544 0.018380432 0.006427905 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -789.080599620268 -789.080616769745 -0.000017149477 -789.080616610173 0.000000159572 -789.080616841331 -0.000000231159 -789.080616864433 -0.000000023102 -789.080616866954 -0.000000002520 -789.080616867065 -0.000000000111 -789.080616867065 0.000000000000 -789.080616867 8 7.848417982488e+02 -4.670308972311e+03 1.677003588129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 -13.992429 -9.924516 -9.919973 -9.913001 -9.911223 -9.910706 -9.910039 -9.906425 -9.906215 -9.905839 -9.905543 -9.904895 -9.903076 -9.902037 -9.901689 -9.901655 -9.901250 -9.900623 -9.899667 -9.894171 -0.840171 -0.788364 -0.774068 -0.740841 -0.706865 -0.690980 -0.672791 -0.665467 -0.657055 -0.627095 -0.618489 -0.561522 -0.550535 -0.546495 -0.543505 -0.522375 -0.503939 -0.461730 -0.454715 -0.449584 -0.437612 -0.426787 -0.415465 -0.411592 -0.399733 -0.392971 -0.383226 -0.375187 -0.371116 -0.365706 -0.353823 -0.348915 -0.347681 -0.342040 -0.340930 -0.329153 -0.324572 -0.316672 -0.313127 -0.297610 -0.294232 -0.289209 -0.284238 -0.280256 -0.246084 -0.225627 -0.219944 -0.217123 -0.189096 -0.165446 -0.066284 -0.040288 -0.037345 -0.036273 -0.003998 0.051371 0.079960 0.085552 0.095744 0.101751 0.111542 0.114331 0.116597 0.122240 0.125553 0.130186 0.134314 0.136632 0.140997 0.145611 0.146920 0.149649 0.155091 0.157153 0.166657 0.173058 0.177473 0.182842 0.190432 0.201569 0.203836 0.209121 0.212802 0.230916 0.233414 0.236443 0.241909 0.251893 0.254344 0.260855 0.269538 0.275964 0.279303 0.288366 0.290864 0.295023 0.304180 0.308541 0.314682 0.320214 0.329107 0.331482 0.338513 0.348187 0.350323 0.356211 0.360719 0.365130 0.367223 0.373328 0.377716 0.383010 0.385735 0.391205 0.394874 0.396204 0.401287 0.405692 0.410885 0.411853 0.418341 0.420547 0.423708 0.434600 0.439448 0.441442 0.448235 0.463303 0.466463 0.467898 0.482528 0.495180 0.499296 0.513787 0.537120 0.544471 0.553820 0.569395 0.581979 0.587118 0.596686 0.597657 0.618456 0.621468 0.627302 0.632894 0.649771 0.664037 0.677447 0.690498 0.714647 0.718711 0.735579 0.739735 0.777950 0.789372 0.804547 0.812590 0.858190 0.879534 0.887090 0.894932 0.914548 0.929813 0.934603 0.953799 0.959553 0.969032 0.978011 0.991015 1.003733 1.010075 1.031401 1.038286 1.044663 1.078089 1.099926 1.124544 1.130015 1.138535 1.152169 1.168335 1.175304 1.186008 1.194011 1.211883 1.238878 1.253505 1.261856 1.290982 1.326699 1.358619 1.387484 1.455211 1.479852 1.488754 1.540890 1.584088 22.298613 22.335833 22.484824 22.531997 22.556651 22.565942 22.581799 22.590499 22.625173 22.631163 22.655219 22.671450 22.684751 22.689185 22.711796 22.734501 22.779698 22.784163 22.805646 31.534502 22.049611 15.957157 15.956756 15.955207 15.953467 15.954279 15.953148 15.955963 15.957312 15.955797 15.956294 15.955114 15.955258 15.954496 15.955549 15.954537 15.954544 15.954558 15.955432 15.953193 1.710307 1.484479 1.500499 1.511485 1.551891 1.588830 1.603803 1.638015 1.598073 1.502074 1.572674 1.532970 1.463440 1.477418 1.455113 1.425037 1.391539 1.028467 1.299144 1.234960 1.185272 1.163806 1.260305 1.236357 1.215147 1.305200 1.254929 1.238493 1.197303 1.395863 1.318868 1.287545 1.212552 1.146465 1.090826 1.211828 1.128934 1.309699 1.140726 1.384968 1.437173 1.499237 1.036160 1.466347 1.138206 1.133973 1.196565 1.168249 1.229934 1.662079 1.393530 1.388009 1.403323 1.414756 1.449529 1.577514 1.372814 1.112161 1.329105 1.263909 1.274313 1.307223 1.295769 1.239966 1.124405 1.195925 1.331004 1.214111 1.266905 1.265263 1.263172 1.178280 1.330342 1.186958 1.252092 1.319892 1.298048 1.242198 1.194675 1.279986 1.471863 1.400282 1.160614 1.239312 1.134766 1.268703 1.141295 1.312950 1.180714 1.336759 1.226647 1.323227 1.365725 1.181743 1.403460 1.478013 1.707948 1.477935 1.680123 1.630660 1.715353 1.669676 1.720792 1.917731 1.691597 1.773379 1.640252 1.824479 1.774212 1.699780 1.834032 1.775958 1.753163 1.920995 1.402482 1.554235 1.746028 1.991541 1.946504 1.804554 2.050374 1.763080 1.811465 1.973026 2.129479 1.820705 2.070929 2.007074 1.898913 1.957799 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N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.094368 -0.562518 0.435033 -0.526457 0.138576 0.392125 -0.488114 0.467960 -0.644488 -0.344752 -0.463237 -0.246624 -0.441275 -0.450991 -0.373072 -0.279841 -0.246953 -0.229072 -0.236263 -0.245632 0.206066 0.246137 0.196457 0.222508 0.243901 0.255555 0.224526 0.195827 0.288259 0.241235 0.227840 0.239200 0.241928 0.261123 0.228668 0.229177 0.228630 0.231254 0.231671 0.00000 -9.91071 -9.91004 -9.90643 -9.90621 -9.90584 -9.90554 -9.90490 -9.90308 -9.90204 -9.90169 -9.90166 -9.90125 -9.90062 -9.89967 -9.89417 -0.84017 -0.78836 -0.77407 -0.74084 -0.70686 -0.69098 -0.67279 -0.66547 -0.65706 -0.62710 -0.61849 -0.56152 -0.55054 -0.54650 -0.54350 -0.52238 -0.50394 -0.46173 -0.45471 -0.44958 -0.43761 -0.42679 -0.41546 -0.41159 -0.39973 -0.39297 -0.38323 -0.37519 -0.37112 -0.36571 -0.35382 -0.34891 -0.34768 -0.34204 -0.34093 -0.32915 -0.32457 -0.31667 -0.31313 -0.29761 -0.29423 -0.28921 -0.28424 -0.28026 -0.24608 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.15945 0.83085 0.83453 0.74956 0.88925 1.13687 0.96905 0.06771 0.33675 0.11569 1.17430 0.81406 0.72524 0.72127 0.88202 0.94360 0.81933 0.09397 0.27941 0.09894 1.17438 0.81383 0.75420 0.40059 0.90222 0.88913 0.79027 -0.12907 -0.15642 0.14328 1.17432 0.81410 0.72908 0.68794 0.79586 0.89777 0.94732 0.05272 0.16122 0.25276 1.17435 0.81371 0.75055 0.50782 0.91152 0.89507 0.79771 -0.16735 -0.00009 0.17276 1.17436 0.81380 0.75494 0.44621 0.91390 0.90066 0.79075 -0.31500 -0.04875 0.16383 1.17439 0.81402 0.75197 0.55607 0.91567 0.90682 0.78966 0.10661 0.20888 0.24492 1.17442 0.81395 0.75767 0.39216 0.81982 0.89184 0.86472 0.07315 -0.15948 -0.08867 1.17428 0.81431 0.73323 0.69805 0.93280 0.85929 0.88708 0.21195 0.15338 0.16956 1.17437 0.81386 0.75398 0.57420 0.95359 0.89298 0.76890 0.18846 0.02832 0.20842 1.17438 0.81400 0.75211 0.56953 0.93156 0.89776 0.78348 0.16369 0.14861 0.22552 1.17440 0.81413 0.75292 0.52549 0.91845 0.90596 0.78530 0.05384 0.09185 0.22492 1.17438 0.81400 0.75168 0.55825 0.93759 0.89177 0.78362 0.19320 0.10505 0.23018 1.17440 0.81406 0.75252 0.55060 0.82101 0.91795 0.86989 0.17719 0.19955 0.16160 1.17439 0.81401 0.75273 0.55451 0.82731 0.90062 0.88345 0.19687 0.02712 0.23639 1.17440 0.81410 0.75307 0.53487 0.91595 0.90896 0.78200 0.04023 0.10758 0.23862 1.17441 0.81414 0.75394 0.53431 0.91256 0.91229 0.78035 -0.01260 0.14922 0.22697 1.17442 0.81415 0.75570 0.51979 0.82261 0.89882 0.88060 0.20221 -0.02176 0.17742 1.17442 0.81414 0.75506 0.52491 0.81406 0.92079 0.86907 0.13148 0.14684 0.08259 1.17442 0.81417 0.75525 0.53681 0.82225 0.91513 0.86420 0.18342 0.10255 0.07276 0.51226 0.28926 0.51271 0.23990 0.51177 0.29971 0.51296 0.26360 0.51678 0.24796 0.51217 0.23342 0.51382 0.26379 0.50918 0.30592 0.51574 0.19797 0.51592 0.24669 0.51639 0.25861 0.51617 0.24890 0.51624 0.24973 0.51373 0.23284 0.51643 0.25962 0.51639 0.25808 0.51610 0.25882 0.51634 0.25673 0.51593 0.25628 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 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.089716 -0.552136 0.417574 -0.513085 0.143956 0.405301 -0.469013 0.460421 -0.633940 -0.357079 -0.460621 -0.247256 -0.439714 -0.438762 -0.367393 -0.269779 -0.245590 -0.223968 -0.233365 -0.240963 0.198474 0.247386 0.188516 0.223442 0.235266 0.254405 0.222395 0.184895 0.286290 0.237391 0.225006 0.234934 0.234030 0.253422 0.223951 0.225534 0.225077 0.226932 0.227784 0.00000 1.77636640e-01 -3.34407788e-01 -3.44610261e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4515 -0.8500 -0.0876 0.9664 -110.6880 -106.1151 -118.6780 0.9228 -2.6962 4.5973 1.1390 5.7120 -6.8510 0.9228 -2.6962 4.5973 -70.1090 27.3122 2.9476 2.8816 22.7796 -28.7430 20.6483 -0.3955 8.6446 -11.5682 -5846.8251 -1946.3603 -709.0269 19.6196 8.9283 -6.0474 -19.8169 115.8508 -106.5775 -1227.9100 -1106.7138 -436.3384 1.5124 38.7736 -5.0165 0 -789.0806169 8.079E-9 1.71E-5 0.8468357,4.2466994,-5.0935351,0.6861116,-2.0045403,3.4179558 C01 [X(C19H19N1)] 0.1776366 -0.3344078 -0.034461 @ -0.000002141 0.000048256 0.000053551 -0.000062279 0.000027452 -0.000089703 0.000049358 -0.000026515 0.000005837 0.000050656 -0.000009568 -0.000010311 -0.000004865 0.000007385 0.000008759 -0.000002880 0.000004416 -0.000001369 -0.000025646 0.000018266 0.000006350 -0.000025569 -0.000007573 0.000012963 -0.000008186 -0.000031859 0.000045568 -0.000009192 -0.000002866 -0.000012302 0.000009905 -0.000004892 0.000003514 0.000013625 -0.000001521 -0.000003917 0.000008515 -0.000001812 -0.000004434 0.000018167 0.000013810 0.000001211 0.000006214 0.000025342 -0.000020647 -0.000020047 -0.000000730 -0.000003122 0.000005174 -0.000007028 -0.000001951 -0.000007475 -0.000012409 0.000008474 -0.000000449 -0.000012753 -0.000007575 -0.000011460 -0.000004977 0.000008779 -0.000000911 -0.000009956 0.000016605 -0.000000049 -0.000001576 0.000008913 -0.000008962 0.000003290 -0.000011168 0.000000369 0.000004689 0.000004181 0.000003307 -0.000001204 0.000000344 0.000009008 0.000004632 -0.000011783 0.000007200 0.000001752 -0.000009322 0.000004033 0.000002837 0.000000741 -0.000001546 -0.000003566 0.000002848 0.000004028 -0.000002881 -0.000002148 0.000007336 -0.000001913 0.000007461 0.000003475 -0.000004676 -0.000001779 -0.000003211 0.000001794 0.000002327 0.000004991 -0.000003767 0.000004106 -0.000004914 -0.000000232 -0.000002505 0.000003074 -0.000002973 -0.000006743 -0.000003639 -0.000000761 0.000004337 -0.000002468 -0.000002889 -0.000005481 -0.000002547 -0.000003025 -0.000000609 242.20999999999987 AuxInfo=1/0/N:9,20,18,19,17,16,12,14,15,13,11,7,10,4,2,8,6,3,5,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:39NCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s5;s3;s4;s1;s5;s6;s7s11;s6;s8;s8;s10;s13s16;s14;s15;s18s19;s2;s2;s4;s4;s7;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000236816 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 242.20999999999987 0 1 AuxInfo=1/0/N:9,20,18,19,17,16,12,14,15,13,11,7,10,4,2,8,6,3,5,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:39NCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s5;s3;s4;s1;s5;s6;s7s11;s6;s8;s8;s10;s13s16;s14;s15;s18s19;s2;s2;s4;s4;s7;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1989.inp" -scrdir="/scratch/" chk=000236816-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000236816 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000191 0.000046 0.079082 0.027735 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.597704e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1419.3829954228 238 556 238 70 70 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 39 39 39 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 0 242.20999999999987 AuxInfo=1/0/N:9,20,18,19,17,16,12,14,15,13,11,7,10,4,2,8,6,3,5,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:39NCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s5;s3;s4;s1;s5;s6;s7s11;s6;s8;s8;s10;s13s16;s14;s15;s18s19;s2;s2;s4;s4;s7;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.492040 0.000000 2.532608 1.523103 0.000000 1.487926 2.458361 3.839872 0.000000 3.232083 2.592711 1.446429 4.565425 0.000000 4.577524 3.910778 2.499568 5.970490 1.451543 0.000000 3.562597 2.524141 1.401193 4.819155 2.454531 2.835659 0.000000 2.514518 3.070804 4.423962 1.524443 4.872309 6.322451 5.590211 0.000000 1.478587 2.472578 3.003413 2.456804 3.777438 4.853255 3.602157 3.807347 0.000000 3.259992 3.015122 2.525246 4.356165 1.435458 2.479955 3.784853 4.306535 4.107233 0.000000 5.209102 4.387074 2.864931 6.629159 2.493704 1.434303 2.446306 7.181406 5.228785 3.791912 0.000000 4.804989 3.856479 2.472801 6.152455 2.856452 2.454684 1.429551 6.877337 4.706961 4.291072 1.394570 0.000000 5.583389 5.083481 3.807515 6.922446 2.491114 1.434870 4.270394 7.092889 5.917058 2.837154 2.498626 3.769993 0.000000 3.649741 3.800931 5.216605 2.562152 5.784725 7.216423 6.262673 1.416041 4.933170 5.295775 7.995681 7.590927 8.028068 0.000000 3.081989 3.745355 4.793518 2.550364 4.819152 6.205074 6.118488 1.419323 4.349846 3.876666 7.283610 7.248561 6.704922 2.439956 0.000000 4.555521 4.411990 3.798785 5.584092 2.464654 2.845411 4.918679 5.377279 5.307204 1.397106 4.279649 5.123098 2.446921 6.357604 4.652445 0.000000 5.580762 5.286907 4.308555 6.768263 2.862502 2.462158 5.119765 6.705222 6.111208 2.455896 3.774991 4.916719 1.395902 7.668840 6.062538 1.430734 0.000000 4.838717 4.897356 6.177702 3.863945 6.528944 7.914885 7.294629 2.461238 6.200170 5.835580 8.810910 8.544308 8.557200 1.415156 2.822776 6.688101 8.032077 0.000000 4.421837 4.851235 5.821283 3.852687 5.686760 7.000876 7.168133 2.459995 5.742387 4.581559 8.166414 8.238337 7.325646 2.820976 1.411532 5.089490 6.511029 2.444899 0.000000 5.154749 5.345041 6.445621 4.371211 6.488699 7.820131 7.703675 2.847184 6.543319 5.527629 8.891743 8.842338 8.238188 2.450068 2.450622 6.123238 7.505344 1.413136 1.415936 0.000000 2.155481 1.120646 2.154447 2.745006 3.486107 4.647314 2.569235 3.530110 2.778537 4.097642 4.829475 3.995309 5.934833 3.974509 4.498379 5.490128 6.283541 5.175422 5.585657 5.876534 0.000000 2.101070 1.107206 2.169363 2.611177 2.855177 4.224093 3.276776 2.624318 3.399950 2.910452 4.881615 4.510965 5.236543 3.137508 3.227325 4.234709 5.246577 4.038809 4.106494 4.455854 1.787328 0.000000 2.168330 2.699826 4.163443 1.120969 5.151085 6.517242 4.897403 2.170345 2.849397 5.164460 6.986588 6.303569 7.603601 2.632744 3.466358 6.469104 7.589044 4.045552 4.629454 4.864095 2.508031 2.909452 0.000000 2.094502 3.386978 4.620845 1.107666 5.241256 6.595462 5.568038 2.157999 2.539735 4.947601 7.277192 6.843196 7.471600 3.249441 2.852064 6.064446 7.253351 4.457444 4.172572 4.830601 3.683532 3.653654 1.787407 0.000000 3.732676 2.704924 2.158826 4.785057 3.448935 3.932499 1.096939 5.689959 3.648018 4.677884 3.431598 2.185388 5.367253 6.225316 6.444943 5.900372 6.193501 7.354591 7.538848 7.949181 2.277329 3.521096 4.615403 5.538258 0.000000 2.121791 2.710163 2.628113 3.409162 3.227615 4.065602 3.071764 4.608343 1.102297 3.784046 4.354313 3.935643 5.124496 5.760775 4.968757 4.886489 5.470860 6.957983 6.313033 7.197461 3.133318 3.707338 3.845423 3.561867 3.329764 0.000000 2.119450 3.421308 3.992602 2.681261 4.548966 5.600603 4.659542 3.996817 1.104494 4.636048 6.081129 5.678980 6.508521 5.224903 4.373761 5.691331 6.552861 6.451565 5.778806 6.687560 3.786951 4.210789 3.216712 2.286760 4.736123 1.788655 0.000000 2.178448 2.806013 3.426107 2.795882 4.484531 5.493179 3.673855 4.272109 1.119943 5.008981 5.623886 4.841869 6.688015 5.179719 5.082707 6.275504 7.023189 6.540795 6.460536 7.092011 2.646277 3.792811 2.736604 2.919507 3.385280 1.796321 1.801789 0.000000 2.637827 2.636200 2.748795 3.475880 2.182521 3.467568 4.138960 3.257780 3.750449 1.092622 4.670732 4.933749 3.929551 4.287639 2.790274 2.164679 3.448311 4.834152 3.568144 4.535250 3.743991 2.350216 4.353276 4.075109 4.851138 3.727760 4.194267 4.660059 0.000000 6.277681 5.483771 3.961682 7.711439 3.482746 2.187318 3.446988 8.255404 6.221403 4.664688 1.096761 2.169464 2.720501 9.072896 8.299247 4.909882 4.111445 9.851855 9.140537 9.885782 5.901898 5.957226 8.075580 8.330540 4.343741 5.284522 7.027345 6.603532 5.620684 0.000000 5.668557 4.712379 3.453724 6.965145 3.951837 3.451780 2.188407 7.776400 5.420246 5.386604 2.165967 1.095562 4.661282 8.425176 8.244422 6.194308 5.894670 9.420899 9.256558 9.806569 4.646997 5.406615 6.992505 7.640764 2.504820 4.656088 6.393430 5.374445 6.011467 2.507887 0.000000 6.588071 6.049322 4.681245 7.962114 3.479171 2.184849 4.899793 8.178564 6.804433 3.934057 2.715811 4.104697 1.096922 9.100452 7.800441 3.446881 2.168742 9.626941 8.404298 9.307095 6.827042 6.247628 8.609565 8.498962 5.977444 5.929009 7.396672 7.522026 5.026439 2.475487 4.811995 0.000000 3.899962 3.901451 5.378452 2.766809 6.181511 7.588241 6.229233 2.176320 5.029448 5.924394 8.195846 7.612508 8.541511 1.097390 3.435036 7.097512 8.337142 2.179700 3.918364 3.442783 3.756858 3.379065 2.366590 3.494030 6.002885 5.908818 5.408439 5.034889 4.989028 9.281910 8.341532 9.584994 0.000000 2.886278 3.793275 4.615430 2.734158 4.464700 5.776240 5.958494 2.171614 3.943791 3.451579 6.907524 6.984428 6.183648 3.429398 1.096705 4.120037 5.501077 3.919444 2.183666 3.447779 4.679776 3.517320 3.814706 2.796857 6.390592 4.436687 3.823014 4.841955 2.451992 7.882726 8.004073 7.262233 4.334768 0.000000 5.009158 5.047547 4.685901 5.822974 3.456891 3.941310 5.898192 5.394032 5.861960 2.163705 5.375556 6.195199 3.433968 6.354958 4.423906 1.095941 2.189097 6.502536 4.627805 5.728204 6.152623 4.729812 6.787563 6.216224 6.830971 5.577281 6.100190 6.882222 2.495485 5.987233 7.273578 4.346130 7.216069 3.881680 0.000000 6.583525 6.354257 5.404351 7.720191 3.958240 3.457157 6.189983 7.568852 7.104895 3.442495 4.662519 5.892262 2.166493 8.526494 6.791583 2.191963 1.095817 8.777822 7.099645 8.119213 7.365582 6.262680 8.586219 8.152071 7.270964 6.459586 7.465643 8.050880 4.346201 4.813985 6.820080 2.504862 9.256591 6.198468 2.514426 0.000000 5.751213 5.665871 6.950257 4.740182 7.376770 8.733179 7.972840 3.450973 7.090282 6.761212 9.560785 9.228931 9.405392 2.179582 3.918765 7.614245 8.920115 1.096000 3.439889 2.179136 5.793977 4.781428 4.723833 5.356956 7.948921 7.865842 7.390104 7.321374 5.804981 10.593790 10.051486 10.454243 2.507211 5.015416 7.442910 9.661305 0.000000 5.123028 5.599109 6.384863 4.725607 6.015864 7.218796 7.771257 3.450639 6.370973 4.747491 8.488293 8.725741 7.332564 3.917093 2.176359 4.955203 6.348798 3.438905 1.096127 2.180718 6.439675 4.887210 5.598132 4.932860 8.254852 6.833939 6.325428 7.196363 3.850087 9.397756 9.781694 8.377962 5.014483 2.515251 4.282335 6.785014 4.347055 0.000000 6.219819 6.344905 7.370578 5.467051 7.313845 8.580665 8.630326 3.943069 7.618129 6.284683 9.693571 9.715853 8.885177 3.444304 3.444174 6.716854 8.063902 2.180748 2.183553 1.095886 6.881215 5.400692 5.939236 5.902930 8.909086 8.239492 7.753022 8.182434 5.359188 10.650536 10.687853 9.926606 4.349020 4.355182 6.209886 8.576974 2.512892 2.514587 0.000000 C19H19N 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 0 242.20999999999987 AuxInfo=1/0/N:9,20,18,19,17,16,12,14,15,13,11,7,10,4,2,8,6,3,5,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:39NCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s5;s3;s4;s1;s5;s6;s7s11;s6;s8;s8;s10;s13s16;s14;s15;s18s19;s2;s2;s4;s4;s7;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5709215 0.2120938 0.1745771 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= 12561 NPrTT= 64023 LenC2= 11281 LenP2D= 36339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.14D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 236 236 236 236 236 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -788.809482700803 -788.918779813416 -0.109297112613 -789.075959008634 -0.157179195218 -789.073169155764 0.002789852870 -789.080081117245 -0.006911961481 -789.080657070872 -0.000575953627 -789.080689968751 -0.000032897879 -789.080695258334 -0.000005289583 -789.080631959393 0.000063298941 -789.080632224152 -0.000000264759 -789.080632148839 0.000000075313 -789.080632312289 -0.000000163450 -789.080632318363 -0.000000006075 -789.080632319057 -0.000000000693 -789.080632319126 -0.000000000070 -789.080632319139 -0.000000000013 -789.080632319 16 7.848417096499e+02 -4.670308918971e+03 1.677003581580e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477113. IVT= 191812 IEndB= 191812 NGot= 939524096 MDV= 534872824 LenX= 534872824 LenY= 534815739 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296799. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 6.06D+02 1.30D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.29D+02 2.53D+00. 117 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 4.98D-01 6.63D-02. 117 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 1.25D-04 1.03D-03. 74 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 2.95D-08 1.38D-05. 5 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 2.10D-12 9.40D-08. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.15D-15 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 550 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.052 11.147 244.801 -11.422 23.092 136.718 425.150 29.562 525.594 -24.931 81.782 253.079 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3658.400S 2017-12-15T18:19:52.000+01:00 -13.99241 -9.92452 -9.91997 -9.91300 -9.91123 -9.91072 -9.91005 -9.90642 -9.90621 -9.90584 -9.90554 -9.90490 -9.90308 -9.90205 -9.90169 -9.90165 -9.90126 -9.90062 -9.89966 -9.89417 -0.84016 -0.78837 -0.77406 -0.74085 -0.70687 -0.69098 -0.67279 -0.66547 -0.65705 -0.62709 -0.61849 -0.56152 -0.55054 -0.54650 -0.54351 -0.52237 -0.50394 -0.46172 -0.45471 -0.44959 -0.43762 -0.42679 -0.41546 -0.41159 -0.39973 -0.39297 -0.38323 -0.37519 -0.37112 -0.36571 -0.35382 -0.34891 -0.34768 -0.34204 -0.34093 -0.32915 -0.32457 -0.31667 -0.31312 -0.29761 -0.29423 -0.28921 -0.28424 -0.28026 -0.24609 -0.22563 -0.21995 -0.21713 -0.18910 -0.16543 -0.06628 -0.04029 -0.03735 -0.03628 -0.00400 0.05137 0.07996 0.08556 0.09575 0.10175 0.11155 0.11433 0.11661 0.12224 0.12555 0.13018 0.13432 0.13663 0.14101 0.14562 0.14692 0.14966 0.15510 0.15715 0.16667 0.17306 0.17748 0.18287 0.19045 0.20157 0.20384 0.20913 0.21281 0.23095 0.23342 0.23643 0.24192 0.25191 0.25433 0.26087 0.26955 0.27597 0.27933 0.28838 0.29089 0.29504 0.30418 0.30855 0.31469 0.32022 0.32909 0.33147 0.33851 0.34817 0.35031 0.35620 0.36070 0.36514 0.36721 0.37334 0.37772 0.38304 0.38576 0.39120 0.39487 0.39620 0.40129 0.40568 0.41089 0.41184 0.41833 0.42056 0.42371 0.43461 0.43945 0.44145 0.44823 0.46330 0.46646 0.46791 0.48251 0.49519 0.49929 0.51377 0.53708 0.54448 0.55382 0.56937 0.58195 0.58716 0.59668 0.59764 0.61845 0.62146 0.62731 0.63289 0.64976 0.66406 0.67744 0.69046 0.71465 0.71870 0.73557 0.73974 0.77792 0.78935 0.80452 0.81258 0.85822 0.87953 0.88710 0.89495 0.91455 0.92982 0.93460 0.95380 0.95955 0.96903 0.97803 0.99102 1.00374 1.01006 1.03140 1.03829 1.04467 1.07808 1.09994 1.12456 1.13002 1.13854 1.15217 1.16835 1.17531 1.18603 1.19401 1.21189 1.23896 1.25350 1.26184 1.29103 1.32669 1.35862 1.38750 1.45522 1.47984 1.48876 1.54089 1.58408 22.29861 22.33583 22.48482 22.53200 22.55665 22.56594 22.58180 22.59050 22.62517 22.63116 22.65522 22.67145 22.68475 22.68918 22.71179 22.73449 22.77970 22.78416 22.80564 31.53452 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 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.089783 -0.551884 0.417467 -0.513171 0.143849 0.405180 -0.469026 0.460333 -0.633820 -0.356896 -0.460620 -0.247212 -0.439700 -0.438739 -0.367294 -0.269770 -0.245595 -0.223909 -0.233381 -0.240969 0.198449 0.247319 0.188560 0.223463 0.235283 0.254414 0.222352 0.184892 0.286205 0.237389 0.225008 0.234927 0.234018 0.253404 0.223955 0.225539 0.225045 0.226924 0.227791 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 N C C C C C C C C C C C C C C C C C C C -0.089783 -0.106117 0.417467 -0.101148 0.143849 0.405180 -0.233743 0.460333 0.027838 -0.070691 -0.223231 -0.022204 -0.204772 -0.204720 -0.113890 -0.045815 -0.020056 0.001136 -0.006456 -0.013178 0.00000 1.75429897e-01 -3.36724440e-01 1.67482002e-02 2.43052072e+02 1.11467935e+01 2.44800751e+02 -1.14219344e+01 2.30921126e+01 1.36718100e+02 -11.1754 -0.0009 -0.0008 -0.0006 4.6785 9.2715 16.8712 29.2734 53.0111 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0638 29.1977 53.0059 69.9047 71.8685 104.8214 154.5586 178.9016 195.7995 228.8068 264.8763 280.4175 323.9734 330.9254 338.9070 405.8588 408.2742 422.3212 432.1966 473.7552 490.4302 502.0598 520.1540 551.2197 597.1695 616.6803 616.7352 652.3699 706.4957 713.2719 741.4374 750.1647 784.1603 792.1848 807.9324 817.2263 827.4186 859.6068 869.4089 886.0236 917.9089 921.5934 960.7587 968.4677 970.9929 981.4683 984.4220 990.1186 991.6571 997.2951 1010.1844 1024.2918 1026.6733 1052.1926 1079.8691 1082.1845 1111.6093 1130.3362 1149.8184 1170.7570 1171.2403 1178.0429 1183.0943 1183.4960 1213.5203 1231.8689 1241.6260 1247.9807 1271.0717 1278.9973 1319.0897 1356.1873 1366.4918 1380.5725 1387.3712 1408.2123 1419.9383 1429.3898 1439.0579 1442.8018 1455.8860 1461.6925 1467.5083 1479.1742 1480.6574 1483.8865 1517.3751 1590.0255 1594.0796 1598.4965 1613.6077 1633.8377 2840.2995 2844.1236 2862.2574 3003.5836 3006.5221 3031.3157 3093.7982 3114.6446 3115.3791 3117.8305 3120.9583 3124.9662 3131.5014 3133.5822 3144.2774 3152.4727 3153.8366 3161.4637 3176.8692 4.6926 4.5027 4.1087 3.6984 4.0247 3.4861 3.6804 4.0433 4.5795 1.3767 2.3397 3.2826 2.3768 3.1018 2.7755 2.8471 2.7300 2.7899 3.2301 3.2402 3.8785 5.4233 4.2518 3.9980 4.6735 6.0148 4.1967 4.0001 2.0790 3.5730 1.4124 1.5997 3.4113 2.6877 1.8838 2.7453 2.7418 1.2528 3.1763 2.1766 1.4251 1.4140 1.3888 1.9090 1.9698 1.3828 1.4000 4.5322 1.4454 1.3623 2.1740 2.7444 2.1256 2.5534 1.7363 1.8792 1.3309 2.4816 1.4260 1.0609 1.2089 1.2562 1.1722 1.3137 2.5793 1.5657 1.5708 1.8628 1.4835 1.7743 1.3134 1.5123 1.5961 1.9713 4.5657 3.0493 5.0277 1.2271 2.1126 2.1947 2.5317 1.0759 1.1096 1.0992 1.2642 1.6267 3.8790 7.5567 6.1069 5.2943 6.1345 6.5765 1.0714 1.0681 1.0596 1.0866 1.0862 1.0732 1.1001 1.0867 1.0865 1.0860 1.0863 1.0907 1.0904 1.0913 1.0961 1.0983 1.0981 1.1015 1.0952 0.0007 0.0023 0.0068 0.0106 0.0122 0.0226 0.0518 0.0762 0.1034 0.0425 0.0967 0.1521 0.1470 0.2001 0.1878 0.2763 0.2681 0.2932 0.3555 0.4285 0.5496 0.8054 0.6778 0.7157 0.9820 1.3477 0.9405 1.0030 0.6114 1.0710 0.4575 0.5304 1.2359 0.9938 0.7245 1.0802 1.1060 0.5454 1.4145 1.0067 0.7075 0.7076 0.7553 1.0549 1.0942 0.7848 0.7993 2.6178 0.8375 0.7983 1.3071 1.6965 1.3200 1.6655 1.1929 1.2967 0.9690 1.8681 1.1108 0.8567 0.9771 1.0271 0.9667 1.0842 2.2379 1.3998 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