Gaussian 09 GINC-KIMIK2069 CBGUSER 000277249 EM64L-G09RevD.01 20-Mar-2018 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 276.2047999999998 0 1 AuxInfo=1/0/N:22,10,8,9,20,21,6,7,17,18,12,19,5,14,13,16,11,15,3,4,2,1/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:44O1O1NNCCCCCCC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s1s3;s11;s12;s13;s4s13;s4s14;s14;s16;s2s15;s17;s18s20;s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s12;s12;s4;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20989.inp" -scrdir="/scratch/" chk=000277249.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 000277249 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 16 17 17 18 18 19 20 20 21 22 22 22 11 19 5 11 34 15 16 37 6 7 23 8 24 25 9 26 27 10 28 29 10 30 31 32 33 12 13 35 36 14 15 16 17 19 18 20 38 21 39 22 21 40 41 42 43 44 1.2219 1.2185 1.4878 1.3846 1.0253 1.4205 1.3931 1.0001 1.544 1.5435 1.1273 1.5332 1.107 1.1072 1.5333 1.1072 1.1071 1.5346 1.1072 1.106 1.5344 1.1061 1.1079 1.1067 1.1057 1.5284 1.4791 1.1143 1.1159 1.4362 1.4015 1.4366 1.4133 1.4688 1.4164 1.3792 1.0917 1.3792 1.0839 1.5026 1.4258 1.0885 1.0909 1.0972 1.103 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 15 15 16 3 3 3 6 6 7 5 5 5 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 10 10 30 8 8 8 9 9 32 1 1 3 11 11 11 13 13 35 12 12 14 13 13 16 4 4 13 4 4 14 14 14 20 16 16 21 2 2 15 17 17 21 18 18 20 19 19 19 42 42 43 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 21 21 21 22 22 22 22 22 22 11 34 34 16 37 37 6 7 23 7 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 3 12 12 13 35 36 35 36 36 14 15 15 16 17 17 13 19 19 14 18 18 20 38 38 21 39 39 15 22 22 21 40 40 20 41 41 42 43 44 43 44 44 121.8433 117.068 121.0339 108.4829 124.8208 126.6559 110.2215 109.918 107.5887 111.5271 108.6738 108.8087 112.8463 109.6454 108.4469 110.0084 109.7107 105.9382 112.8745 108.438 109.7059 109.7113 109.911 105.956 111.3933 109.8969 109.7034 109.741 109.9643 105.9991 111.4052 109.7095 109.935 109.9857 109.8292 105.8251 111.0665 109.8119 109.9738 109.8098 109.9323 106.1267 122.7963 122.4118 114.7802 110.9864 107.9516 110.5842 110.5553 110.8812 105.715 125.5839 126.8626 107.5413 107.1793 133.5351 119.2735 108.7131 123.5817 127.7018 108.0679 130.1803 121.7517 118.641 119.3525 121.999 117.0196 120.901 122.0792 121.426 120.9782 117.5958 121.3702 120.2678 118.3607 121.9342 119.914 118.1512 111.954 110.5007 112.2894 106.5179 108.416 106.868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 11 11 11 34 34 34 5 5 34 34 16 16 37 37 15 15 37 37 3 3 3 7 7 7 23 23 23 3 3 3 6 6 6 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 1 1 1 3 3 3 11 11 35 35 36 36 12 12 15 15 12 12 14 14 13 13 17 17 13 13 16 16 4 4 13 13 4 4 14 14 14 14 38 38 16 16 39 39 2 2 2 15 15 15 17 17 40 40 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 5 5 5 5 5 5 11 11 11 11 15 15 15 15 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 21 21 21 21 6 7 23 6 7 23 1 12 1 12 13 19 13 19 14 18 14 18 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 10 30 31 10 30 31 10 30 31 9 32 33 9 32 33 9 32 33 8 32 33 8 32 33 8 32 33 13 35 36 13 35 36 14 15 14 15 14 15 16 17 16 17 4 19 4 19 4 18 4 18 20 38 20 38 2 22 2 22 21 39 21 39 21 40 21 40 20 41 20 41 42 43 44 42 43 44 18 41 18 41 114.2008 -122.4735 -4.1398 -63.1335 60.1921 178.5258 1.8719 -179.3469 179.1016 -2.1171 -1.2041 178.1687 -179.0202 0.3526 0.6609 -179.2791 178.426 -1.514 71.678 -51.3216 -166.5635 -50.705 -173.7046 71.0536 -170.6495 66.351 -48.8909 -71.8785 166.3501 51.0594 50.6788 -71.0927 173.6166 170.5436 48.7722 -66.5185 53.8641 -67.9783 175.8562 176.6613 54.8189 -61.3466 -67.1784 170.9792 54.8137 -53.8125 -175.8439 68.1758 67.2379 -54.7934 -170.7738 -176.6361 61.3326 -54.6478 -56.1582 65.4958 -178.0764 65.7746 -172.5714 -56.1436 -177.9992 -56.3452 60.0826 56.1234 -65.5319 178.0658 177.9949 56.3396 -60.0628 -65.9261 172.4187 56.0163 -98.3339 22.9702 138.1719 82.8796 -155.8163 -40.6145 82.3352 -99.0958 -37.4269 141.1421 -154.3411 24.2279 177.9579 -3.3614 -0.8413 177.8393 -177.5245 3.136 1.255 -178.0845 0.1078 -179.9461 -178.7957 1.1504 -179.5688 -0.5499 -1.0139 178.0051 -167.4677 12.5134 11.7814 -168.2375 179.4364 -0.4034 -0.4965 179.6637 0.2852 179.8529 -178.7065 0.8612 -0.2634 -179.9938 179.5744 -0.156 111.496 -7.058 -126.2718 -68.4852 172.9609 53.747 0.3784 -179.8867 -179.1973 0.5376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 13712 LenP2D= 43304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.93D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00336 0.00470 0.00490 0.00588 0.00706 0.00838 0.01086 0.01374 0.01394 0.01531 0.01607 0.01692 0.01721 0.01779 0.01811 0.01916 0.01946 0.01999 0.02007 0.02068 0.02136 0.02162 0.02221 0.02647 0.03404 0.03679 0.03778 0.03888 0.04081 0.04355 0.04546 0.04774 0.04829 0.05407 0.05468 0.05527 0.06100 0.06201 0.06356 0.06816 0.07027 0.07156 0.07492 0.07918 0.08061 0.08080 0.08107 0.08214 0.08290 0.08694 0.10004 0.12034 0.12104 0.14101 0.14341 0.14771 0.15478 0.15699 0.15937 0.15984 0.15993 0.16001 0.16004 0.16014 0.16356 0.17192 0.21197 0.21966 0.22084 0.22496 0.22592 0.22871 0.23850 0.24660 0.24996 0.25021 0.25069 0.26415 0.27046 0.27308 0.27726 0.28676 0.28732 0.29220 0.29428 0.30535 0.31024 0.31982 0.32041 0.32273 0.32795 0.32852 0.32904 0.32911 0.32921 0.32939 0.32951 0.33015 0.33034 0.33062 0.33289 0.33828 0.33989 0.34041 0.34443 0.34625 0.34721 0.35008 0.35323 0.35500 0.35554 0.37621 0.40222 0.40837 0.41454 0.41715 0.42508 0.43591 0.45755 0.47604 0.47714 0.47768 0.49129 0.68917 0.75484 0.93948 RFO step: Lambda=-2.14734782D-07. 1 2 3 0.00176314 0.00000117 0.00000000 0.00000055 0.00000028 0.00000028 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 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 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.40067 2.42453 2.79534 2.59772 1.95207 2.68154 2.62882 1.92239 2.93948 2.93044 2.08853 2.92460 2.09025 2.09682 2.92726 2.09592 2.09075 2.92630 2.09613 2.09269 2.92720 2.09223 2.09637 2.09828 2.09256 2.93844 2.84258 2.08319 2.08587 2.72508 2.68236 2.72549 2.68924 2.75621 2.67318 2.65315 2.06887 2.65969 2.06987 2.88696 2.70432 2.06935 2.07082 2.09425 2.07924 2.08986 2.14179 2.10152 2.03611 1.91213 2.17960 2.18986 1.94300 1.93194 1.84153 1.93034 1.89879 1.91589 1.95970 1.90483 1.88487 1.93674 1.90503 1.86979 1.96577 1.88239 1.90912 1.90051 1.93257 1.87034 1.94242 1.91236 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0.00003 0.00009 0.00010 0.00000 -0.00011 0.00020 0.00009 -0.00006 0.00007 -0.00008 0.00005 0.00052 0.00044 0.00044 0.00155 0.00148 0.00147 0.00002 -0.00011 0.00013 0.00000 2.40079 2.42461 2.79538 2.59772 1.95212 2.68154 2.62887 1.92236 2.93965 2.93057 2.08855 2.92461 2.09025 2.09679 2.92731 2.09588 2.09075 2.92631 2.09607 2.09267 2.92720 2.09220 2.09633 2.09828 2.09253 2.93844 2.84250 2.08320 2.08586 2.72501 2.68236 2.72551 2.68919 2.75612 2.67314 2.65314 2.06885 2.65970 2.06984 2.88701 2.70426 2.06934 2.07080 2.09422 2.07919 2.08983 2.14170 2.10158 2.03611 1.91210 2.17967 2.18985 1.94324 1.93207 1.84118 1.93048 1.89873 1.91577 1.95973 1.90489 1.88478 1.93681 1.90493 1.86980 1.96585 1.88236 1.90921 1.90035 1.93257 1.87035 1.94245 1.91237 1.91628 1.90346 1.92474 1.86276 1.93883 1.91360 1.92251 1.92413 1.90584 1.85722 1.94019 1.90421 1.92422 1.90472 1.92298 1.86582 2.17890 2.12039 1.98390 1.96279 1.85554 1.90408 1.91697 1.91984 1.90287 2.19109 2.22681 1.86493 1.88232 2.31476 2.08602 1.89046 2.13123 2.26135 1.87464 2.27879 2.12974 2.06922 2.10031 2.11331 2.04532 2.12654 2.11132 2.12587 2.08937 2.06788 2.11286 2.09227 2.07802 2.12317 2.08172 2.07828 1.93425 1.89993 1.94987 1.88683 1.88676 1.90501 1.78948 -2.33865 -0.26734 -1.25544 0.89962 2.97093 0.03076 -3.10937 3.07907 -0.06106 -0.02414 3.13444 -3.10845 0.05013 0.01502 -3.12147 3.09892 -0.03757 1.22427 -0.93089 -2.95790 -0.93169 -3.08686 1.16932 -3.03717 1.09085 -0.93616 -1.23035 2.95538 0.92675 0.93204 -1.16541 3.08914 3.02734 0.92988 -1.09875 0.96067 -1.14595 3.09673 3.09786 0.99125 -1.04926 -1.12864 3.04793 1.00743 -0.95736 -3.08840 1.15665 1.12970 -1.00134 -3.03947 -3.10144 1.05070 -0.98742 -0.97096 1.13042 -3.10876 1.14088 -3.04092 -0.99691 -3.10214 -1.00076 1.04325 0.96589 -1.13519 3.10439 3.09080 0.98972 -1.05388 -1.15789 3.02422 0.98062 -1.66483 0.43367 2.48336 1.47535 -2.70932 -0.65964 1.58651 -1.58796 -0.47613 2.63258 -2.57062 0.53809 3.10036 -0.05613 -0.01402 3.11268 -3.09053 0.03240 0.02311 -3.13714 -0.00048 3.13654 -3.12948 0.00754 -3.13339 -0.01996 -0.00809 3.10534 -2.97306 0.15583 0.18945 -2.96485 3.13542 -0.00523 -0.00043 -3.14108 0.00190 3.13433 -3.11131 0.02112 -0.00599 3.14102 3.13467 -0.00150 1.94939 -0.12354 -2.22856 -1.17978 3.03048 0.92546 0.00539 3.14158 -3.12711 0.00908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000015 0.007814 0.001763 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.090031e-07 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 16 17 17 18 18 19 20 20 21 22 22 22 11 19 5 11 34 15 16 37 6 7 23 8 24 25 9 26 27 10 28 29 10 30 31 32 33 12 13 35 36 14 15 16 17 19 18 20 38 21 39 22 21 40 41 42 43 44 1.2704 1.283 1.4792 1.3747 1.033 1.419 1.3911 1.0173 1.5555 1.5507 1.1052 1.5476 1.1061 1.1096 1.549 1.1091 1.1064 1.5485 1.1092 1.1074 1.549 1.1072 1.1094 1.1104 1.1073 1.555 1.5042 1.1024 1.1038 1.4421 1.4194 1.4423 1.4231 1.4585 1.4146 1.404 1.0948 1.4074 1.0953 1.5277 1.4311 1.0951 1.0958 1.1082 1.1003 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 11 15 15 16 3 3 3 6 6 7 5 5 5 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 10 10 30 8 8 8 9 9 32 1 1 3 11 11 11 13 13 35 12 12 14 13 13 16 4 4 13 4 4 14 14 14 20 16 16 21 2 2 15 17 17 21 18 18 20 19 19 19 42 42 43 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 21 21 21 22 22 22 22 22 22 11 34 34 16 37 37 6 7 23 7 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 3 12 12 13 35 36 35 36 36 14 15 15 16 17 17 13 19 19 14 18 18 20 38 38 21 39 39 15 22 22 21 40 40 20 41 41 42 43 44 43 44 44 122.7158 120.4083 116.6603 109.557 124.8819 125.47 111.326 110.6921 105.5122 110.6005 108.7925 109.7725 112.2824 109.1388 107.9953 110.9668 109.1499 107.1311 112.6305 107.8527 109.3846 108.8915 110.7278 107.1623 111.2923 109.5704 109.7957 109.0611 110.2825 106.726 111.0881 109.6406 110.1454 110.2492 109.196 106.4124 111.1653 109.1024 110.2516 109.1315 110.1805 106.9011 124.8435 121.4939 113.6625 112.4706 106.309 109.0961 109.8356 110.0011 109.0166 125.5313 127.5984 106.8501 107.8496 132.627 119.5185 108.3137 122.1026 129.5742 107.4084 130.5648 122.0262 118.5591 120.3364 121.0847 117.1887 121.84 120.9713 121.8055 119.7125 118.4786 121.0564 119.8804 119.0612 121.6489 119.2746 119.0758 110.8232 108.8595 111.7332 108.1037 108.1 109.1409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 11 11 11 34 34 34 5 5 34 34 16 16 37 37 15 15 37 37 3 3 3 7 7 7 23 23 23 3 3 3 6 6 6 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 1 1 1 3 3 3 11 11 35 35 36 36 12 12 15 15 12 12 14 14 13 13 17 17 13 13 16 16 4 4 13 13 4 4 14 14 14 14 38 38 16 16 39 39 2 2 2 15 15 15 17 17 40 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 5 5 5 5 5 5 11 11 11 11 15 15 15 15 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 21 21 21 6 7 23 6 7 23 1 12 1 12 13 19 13 19 14 18 14 18 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 10 30 31 10 30 31 10 30 31 9 32 33 9 32 33 9 32 33 8 32 33 8 32 33 8 32 33 13 35 36 13 35 36 14 15 14 15 14 15 16 17 16 17 4 19 4 19 4 18 4 18 20 38 20 38 2 22 2 22 21 39 21 39 21 40 21 40 20 41 20 41 42 43 44 42 43 44 18 41 18 102.5209 -134.0284 -15.3352 -71.9638 51.4869 170.18 1.7593 -178.1207 176.4375 -3.4426 -1.4698 179.5482 -178.1544 2.8636 0.9063 -178.8055 177.5668 -2.145 70.0958 -53.3767 -169.5162 -53.4071 -176.8796 66.9809 -174.0478 62.4797 -53.6598 -70.4424 169.3721 53.143 53.4257 -66.7598 177.0111 173.4808 53.2953 -62.9338 55.051 -65.6489 177.4417 177.4942 56.7944 -60.115 -64.6666 174.6336 57.7242 -54.8604 -176.9663 66.2596 64.7248 -57.3811 -174.1552 -177.6967 60.1975 -56.5767 -55.6209 64.7778 -178.1113 65.3778 -174.2234 -57.1126 -177.7302 -57.3314 59.7794 55.3314 -65.0502 177.8629 177.0829 56.7013 -60.3856 -66.3447 173.2737 56.1868 -95.4185 24.8211 142.245 84.4661 -155.2943 -37.8704 90.8588 -90.9943 -27.3221 150.8248 -147.3174 30.8296 177.5986 -3.2408 -0.8674 178.2932 -177.0082 1.873 1.4162 -179.7026 -0.0153 179.7264 -179.3056 0.4361 -179.5466 -1.1491 -0.4648 177.9327 -170.3703 8.9624 10.8836 -169.7837 179.6462 -0.3012 -0.0294 -179.9767 0.1088 179.5901 -178.2762 1.2051 -0.3397 179.963 179.6082 -0.0891 111.6617 -7.104 -127.7126 -67.6853 173.549 52.9404 0.3079 180.0057 -179.1776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 276.2047999999998 AuxInfo=1/0/N:22,10,8,9,20,21,6,7,17,18,12,19,5,14,13,16,11,15,3,4,2,1/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:44O1O1NNCCCCCCC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s1s3;s11;s12;s13;s4s13;s4s14;s14;s16;s2s15;s17;s18s20;s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s12;s12;s4;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.757631 0.000000 2.289732 3.041755 0.000000 5.340669 3.637979 4.841651 0.000000 2.841540 4.269997 1.487844 6.015790 0.000000 3.881341 4.615749 2.487077 5.911898 1.543965 0.000000 3.963670 4.729851 2.482099 7.180144 1.543508 2.552485 0.000000 5.045305 4.220460 3.121952 5.969761 2.563752 1.533226 2.967965 0.000000 5.108895 4.344789 3.118725 7.218595 2.563813 2.968135 1.533255 2.530277 0.000000 5.746784 4.750162 3.719585 7.179712 2.986259 2.534242 2.534271 1.534622 1.534410 0.000000 1.221902 3.538421 1.384581 4.554919 2.510875 3.528906 3.585071 4.389830 4.435396 5.091973 0.000000 2.414755 2.995660 2.454994 3.731557 3.863638 4.736060 4.776711 5.294804 5.331699 6.019561 1.528393 0.000000 3.277964 2.970265 3.165218 2.293342 4.514587 4.949845 5.639571 5.379272 6.015506 6.382285 2.478532 1.479129 0.000000 3.720042 4.330881 4.222499 2.290425 5.385267 5.662535 6.684310 6.268594 7.198020 7.433860 3.338887 2.592793 1.436160 0.000000 4.439613 2.347031 3.667554 1.420457 4.973961 5.115695 6.001021 5.159482 6.032099 6.198473 3.467138 2.576695 1.401534 2.289139 0.000000 4.999813 4.618826 5.112808 1.393146 6.229221 6.205927 7.541539 6.581766 7.844242 7.860644 4.501478 3.746385 2.311943 1.436580 2.283258 0.000000 3.687565 5.579740 4.892180 3.618167 5.886716 6.262775 7.236270 7.125716 7.988316 8.283252 3.764094 3.275846 2.618423 1.413304 3.686818 2.459016 0.000000 6.003155 6.012168 6.370461 2.548220 7.371927 7.229116 8.762086 7.674004 9.121563 9.037215 5.696421 5.033620 3.664762 2.492311 3.674840 1.416425 2.873279 0.000000 5.101593 1.218481 3.693245 2.546237 4.948353 5.071067 5.663994 4.721039 5.348546 5.526196 3.946747 3.187854 2.576768 3.724824 1.468846 3.691692 5.093543 5.033695 0.000000 4.909959 6.727160 6.142011 4.149742 7.036737 7.233031 8.453908 8.100909 9.198979 9.362657 5.077257 4.634404 3.802052 2.401754 4.622818 2.777274 1.379247 2.452569 6.085822 0.000000 5.934976 6.905678 6.779089 3.729887 7.698497 7.666433 9.140728 8.344456 9.705928 9.701056 5.900989 5.355985 4.205092 2.798982 4.613700 2.383951 2.445922 1.379153 6.056893 1.425775 0.000000 6.575527 2.372188 5.082300 2.966957 6.213580 6.104982 6.844701 5.471887 6.280695 6.246953 5.433449 4.656507 3.876451 4.782559 2.541675 4.334364 6.194381 5.480432 1.502603 6.999459 6.693243 0.000000 2.368029 5.136352 2.120883 6.473660 1.127298 2.183846 2.185222 3.516493 3.517544 3.960202 2.562298 4.077637 4.807842 5.465855 5.515494 6.449896 5.693203 7.484047 5.730946 6.796149 7.608224 7.069973 0.000000 3.680849 4.629714 2.669034 5.202125 2.181407 1.107007 3.505330 2.176633 3.962943 3.492989 3.390233 4.491070 4.431113 4.922857 4.609005 5.370495 5.487599 6.285597 4.826405 6.341015 6.698000 5.844497 2.553292 0.000000 4.469697 5.709935 3.421407 6.907502 2.165992 1.107185 2.870617 2.172951 3.416716 2.838320 4.359349 5.686922 5.946765 6.548812 6.179604 7.109035 7.004539 8.035169 6.174562 7.901406 8.373796 7.176769 2.419669 1.767613 0.000000 4.546384 5.809718 3.417382 8.098775 2.165509 2.870762 1.107231 3.417251 2.173019 2.838957 4.408118 5.723177 6.574627 7.514430 6.984531 8.384826 7.950302 9.537014 6.706686 9.112994 9.838410 7.862727 2.420605 3.877452 2.748282 0.000000 3.828423 4.820580 2.661679 7.433427 2.181824 3.505903 1.107061 3.962389 2.175452 3.492183 3.489816 4.564084 5.660434 6.757526 6.160651 7.747609 7.241643 9.007911 5.839166 8.529072 9.324794 7.100177 2.556990 4.334531 3.878184 1.767901 0.000000 4.954313 3.232087 2.872824 5.081324 2.880129 2.175364 3.395160 1.107218 2.822063 2.174591 4.089965 4.703898 4.650561 5.629700 4.240540 5.842851 6.643391 7.002879 3.670144 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2.951154 6.044425 5.899410 6.575011 5.074969 5.850975 5.734883 5.447910 4.766003 3.930422 4.802425 2.566351 4.325646 6.224547 5.452080 1.527715 7.031735 6.703632 0.000000 2.428056 4.915372 2.069797 6.569688 1.105202 2.179149 2.187641 3.516793 3.526249 3.984483 2.536788 4.067614 4.888121 5.720286 5.511114 6.689610 6.073725 7.804853 5.608023 7.258166 8.034021 6.937775 0.000000 3.461977 4.526845 2.702817 5.293450 2.184328 1.106113 3.506909 2.200849 3.993872 3.522071 3.268412 4.438718 4.450047 5.056208 4.606751 5.539532 5.675813 6.513176 4.763476 6.604539 6.975458 5.786861 2.519568 0.000000 4.421425 5.456630 3.436210 6.943056 2.171919 1.109589 2.827626 2.180135 3.396288 2.829587 4.315246 5.674190 5.980216 6.733887 6.119482 7.283708 7.309971 8.292480 5.991881 8.293961 8.738539 6.948768 2.445775 1.782614 0.000000 4.759508 5.483346 3.424292 8.065479 2.165513 2.822339 1.109116 3.386466 2.177659 2.823738 4.492097 5.795136 6.631416 7.712359 6.891037 8.515398 8.299755 9.734230 6.471943 9.524483 10.172809 7.548592 2.451983 3.824475 2.643093 0.000000 4.140030 4.588314 2.688537 7.468913 2.183511 3.510244 1.106380 3.989398 2.199261 3.519653 3.647471 4.696811 5.777328 6.990794 6.148077 7.921075 7.594692 9.230884 5.710137 8.928901 9.659498 6.918439 2.536834 4.341152 3.831138 1.782807 0.000000 4.827812 2.903028 2.854356 4.797412 2.866796 2.185312 3.397485 1.109226 2.832855 2.179503 3.955988 4.564873 4.437561 5.465166 3.926002 5.640017 6.554282 6.827277 3.307133 7.577315 7.693893 3.972922 3.876162 2.517124 3.096017 4.070240 4.225697 0.000000 5.747034 4.677868 4.119525 6.055432 3.530788 2.186858 3.988856 1.107404 3.517493 2.193900 5.176072 6.053179 5.882153 6.689315 5.429788 6.774724 7.639467 7.775194 4.966033 8.519384 8.578997 5.423637 4.344166 2.540736 2.499354 4.211970 5.037045 1.778696 0.000000 6.180837 4.747113 4.112845 8.041548 3.529385 3.990495 2.185919 3.516686 1.107161 2.193712 5.426473 6.250131 6.950477 8.260216 6.799238 8.842736 9.164949 10.175218 5.892886 10.435931 10.887261 6.632578 4.351163 5.038069 4.215211 2.491687 2.536604 3.844419 4.361101 0.000000 5.163354 2.973531 2.866557 6.340753 2.884940 3.418536 2.194049 2.843239 1.109351 2.181766 4.173238 4.737726 5.309233 6.661473 5.071418 7.188727 7.670272 8.549668 4.136336 8.935990 9.320145 4.966574 3.900299 4.246046 4.091551 3.099253 2.522511 2.670578 3.850652 1.774975 0.000000 6.281845 5.405806 4.441143 7.865266 3.408513 2.830352 2.830628 2.180882 2.181678 1.110362 5.738822 6.810383 7.151059 8.216341 6.900909 8.601756 9.091918 9.763560 6.196237 10.178786 10.480879 6.804733 4.187502 3.844018 2.651189 2.646849 3.842452 3.092029 2.504777 2.501018 3.093352 0.000000 6.695549 4.425843 4.513557 7.104448 4.019803 3.517411 3.516158 2.193452 2.192961 1.107334 5.856368 6.565848 6.718435 7.878405 6.161645 8.070935 8.964851 9.280093 5.174672 10.048072 10.187067 5.493763 5.041039 4.367537 3.838420 3.833405 4.365011 2.501678 2.536621 2.539248 2.497301 1.781572 0.000000 3.230258 1.924712 1.032993 4.520833 2.191361 2.947447 2.791293 3.043601 2.899182 3.522933 2.056956 2.513647 3.089174 4.417488 3.191944 5.122332 5.368999 6.487525 2.818009 6.656651 7.129827 4.166921 3.012771 3.217372 3.963864 3.843064 2.977678 2.478327 4.051667 3.868970 2.307641 4.425728 4.093388 0.000000 2.569840 4.136165 3.311087 4.392693 4.612878 5.544511 5.578807 6.210459 6.246351 6.965746 2.143794 1.102377 2.145527 2.769234 3.450793 4.115004 2.978803 5.235723 4.250905 4.360397 5.305325 5.703005 4.589834 5.231658 6.444342 6.474633 5.300542 5.629329 7.052809 7.107806 5.685398 7.745456 7.605501 3.525205 0.000000 3.271546 2.546835 2.586461 4.118321 4.042290 4.992361 4.690489 5.271026 4.991605 5.799346 2.181576 1.103793 2.148692 3.449552 2.808511 4.426555 4.255190 5.776058 2.990397 5.614063 6.246559 4.446198 4.420528 4.947509 5.993783 5.734949 4.424326 4.559422 6.198219 5.793171 4.232309 6.706564 6.280318 2.296182 1.796263 0.000000 6.307537 4.068379 5.622848 1.017284 6.687736 6.379985 7.717902 6.023154 7.430234 7.176598 5.491906 4.703560 3.278272 3.268149 2.167843 2.147653 4.553607 2.911967 2.805170 4.933380 4.271372 2.682237 7.296307 5.799632 7.401510 8.618828 8.109580 5.033871 6.187891 8.407704 6.722555 8.123069 7.212748 5.145227 5.379371 4.947038 0.000000 3.297955 5.884454 4.887116 4.473810 5.907418 6.408865 7.225948 7.270167 8.004697 8.379997 3.589059 3.086284 2.954985 2.190335 4.259956 3.472223 1.094799 3.988355 5.556923 2.181045 3.465590 6.822122 5.653312 5.697934 7.189288 7.951003 7.175754 6.764638 7.851491 8.988579 7.595435 9.051911 9.073631 5.300957 2.503411 4.092317 5.453261 0.000000 7.112420 6.575470 7.329606 2.899829 8.332978 7.993683 9.639434 8.049014 9.689918 9.412482 6.747550 5.983533 4.528538 3.498440 4.238941 2.198998 3.989148 1.095327 5.410612 3.473273 2.183416 5.550151 8.628012 7.120674 8.888366 10.441564 10.006032 7.243376 8.105879 10.745347 9.111109 10.228197 9.634059 7.181941 6.233443 6.603155 2.876371 5.083580 0.000000 5.560023 7.800388 7.114176 5.268010 8.027755 8.197509 9.459702 8.996789 10.164883 10.297775 5.920884 5.409288 4.767809 3.428340 5.703448 3.899634 2.168452 3.455888 7.152486 1.095052 2.183915 8.112165 7.768628 7.285304 8.911017 10.123154 9.542660 8.475938 9.347457 11.206253 9.770635 10.941073 10.929808 7.477397 4.936857 6.383145 6.023090 2.514886 4.359408 0.000000 7.094992 8.058858 8.071871 4.688140 9.016285 8.848772 10.456388 9.310045 10.854145 10.719893 7.141328 6.486497 5.332494 3.918234 5.687807 3.407175 3.448531 2.165671 7.089106 2.184714 1.095831 7.612909 9.006204 7.870320 9.628783 11.172879 10.714466 8.660924 9.447148 11.934456 10.379978 11.432107 11.155624 8.204974 6.347944 7.336532 5.065547 4.356338 2.507024 2.495530 0.000000 6.855353 3.115780 5.333584 2.969182 6.174561 5.747816 6.803713 4.840703 6.060896 5.659577 5.795406 5.304024 4.319217 5.006392 2.925330 4.333619 6.411236 5.314380 2.183070 7.090008 6.623326 1.108227 7.068473 5.545813 6.738693 7.687571 7.302655 3.792026 4.967815 6.890677 5.319103 6.660722 5.381957 4.569111 6.269048 5.162577 2.467423 7.092264 5.277845 8.176746 7.464693 0.000000 7.128857 2.523893 5.302129 4.031699 6.215294 6.122839 6.487724 5.119176 5.554382 5.489423 5.917348 5.326174 4.733928 5.754825 3.468583 5.391637 7.166617 6.547021 2.152037 8.051214 7.782582 1.100289 7.192719 6.201171 7.128379 7.452933 6.805913 4.065195 5.505177 6.192512 4.623861 6.571917 5.085144 4.338924 6.295053 4.820857 3.776072 7.678885 6.645712 9.120666 8.705015 1.787907 0.000000 7.167858 3.212248 5.823500 2.896669 6.953754 6.880438 7.532000 6.143254 6.869460 6.826787 6.046523 5.124264 4.167288 4.848716 2.835942 4.216369 6.240617 5.212340 2.192747 6.930647 6.493054 1.105906 7.785436 6.686287 7.948982 8.536919 7.793067 5.037070 6.483406 7.634596 5.939397 7.901206 6.589112 4.987014 5.927733 4.805638 2.501321 6.916649 5.215619 8.011746 7.344121 1.792408 1.797674 0.000000 0.4805556 0.1752699 0.1489004 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= 253 253 254 254 254 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 13720 LenP2D= 43315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.43D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 254 254 254 254 254 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -957.367690541224 -957.456166897633 -0.088476356409 -957.377420935101 0.078745962532 -956.565015505904 0.812405429197 -956.564560895568 0.000454610336 -956.271215674146 0.293345221422 -955.590234324445 0.680981349701 -953.911517810000 1.678716514445 -957.654715328215 -3.743197518214 -957.765770491395 -0.111055163180 -957.826682125817 -0.060911634422 -957.843953043365 -0.017270917548 -957.847503719398 -0.003550676033 -957.847837495233 -0.000333775835 -957.847873214804 -0.000035719571 -957.847886512182 -0.000013297377 -957.847887289047 -0.000000776865 -957.847887558434 -0.000000269387 -957.847887618645 -0.000000060212 -957.847887653519 -0.000000034874 -957.847887659021 -0.000000005502 -957.847887660317 -0.000000001296 -957.847887660395 -0.000000000078 -957.847887660391 0.000000000005 -957.847887660 24 9.538547188245e+02 -5.839061887829e+03 2.123452565108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 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. 6.40917851e-01 1.94561803e+00 7.83690118e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013424724 -0.066413109 0.011621055 -0.074099617 -0.025582920 -0.034252354 -0.005237815 -0.003635650 0.005470943 -0.005695183 -0.016642173 -0.010393170 0.007311565 -0.011169173 -0.002911836 0.003788161 -0.004973346 0.005800065 -0.002855678 -0.006659748 -0.004246439 0.000718802 0.003895645 0.005600390 -0.004968270 0.003000252 -0.004117126 -0.003705090 0.006879051 0.001165597 -0.022273441 0.054267463 -0.010350656 -0.001793203 0.000912912 -0.025575744 0.006394711 0.000138373 0.001311603 -0.000428371 0.009157542 0.002794873 0.001318432 0.007597102 0.005116237 0.003405569 0.003993084 0.003084326 -0.014494641 -0.003002963 -0.012082825 -0.013709490 0.016577053 -0.003567542 0.066793304 0.014735764 0.030914470 0.013903796 -0.005063577 0.007896938 0.011102979 -0.016995175 0.002018790 -0.002388197 0.018438419 -0.002109659 0.000814206 0.014242085 -0.003502091 0.000484192 -0.001190781 -0.001450750 -0.002569144 -0.000191269 0.000208153 -0.001278049 0.000280563 0.002239064 0.001809260 -0.000763758 0.000605150 0.000604890 0.001263254 -0.001688583 0.000439699 0.000369778 0.001121023 -0.000661621 -0.000177017 -0.000773959 0.001084072 0.001272984 0.000083578 -0.000378897 -0.002370290 0.000879888 -0.000565765 0.001486788 0.000015090 0.005980730 0.000506211 -0.005216685 -0.002868777 0.000595271 0.007198946 0.001565778 -0.003707549 0.007886216 0.003474469 0.013545299 0.007170589 -0.000192784 -0.002711802 -0.000579402 0.004189900 0.005231656 0.004426087 0.001654446 -0.004316822 -0.000086359 0.003015550 0.000160850 0.002043990 0.001829876 -0.000160235 0.007105349 -0.001296287 -0.003081662 -0.000315330 0.006351208 0.000261619 -0.000557900 0.074099617 0.014014793 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -957.863517094881 -957.863545002938 -0.000027908057 -957.863544233896 0.000000769042 -957.863545105995 -0.000000872099 -957.863545156321 -0.000000050326 -957.863545160446 -0.000000004125 -957.863545161226 -0.000000000780 -957.863545161263 -0.000000000036 -957.863545161302 -0.000000000040 -957.863545161 9 9.530253761324e+02 -5.825985961269e+03 2.117385490112e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.762331 -18.715757 -14.059028 -13.998641 -10.003429 -9.983571 -9.957328 -9.954302 -9.929941 -9.920305 -9.919376 -9.917282 -9.917166 -9.915861 -9.912317 -9.908371 -9.905567 -9.883458 -9.882616 -9.882520 -9.881994 -9.881640 -0.952878 -0.925747 -0.914120 -0.825229 -0.777899 -0.747073 -0.733118 -0.709043 -0.681858 -0.673531 -0.661992 -0.659221 -0.643557 -0.593772 -0.563260 -0.547673 -0.538012 -0.528930 -0.515626 -0.508980 -0.487958 -0.480164 -0.454066 -0.435877 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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 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 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13251 0.85922 0.97180 0.85478 1.24325 1.03312 1.10216 0.44381 0.23927 0.39383 1.13249 0.85921 0.96494 0.89495 1.06826 1.30265 1.00497 0.27303 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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 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.273746 -0.293425 -0.384649 -0.488941 -0.072736 -0.404780 -0.413138 -0.416329 -0.420481 -0.377737 0.199461 -0.698106 0.275627 0.130492 0.111985 0.236425 -0.387339 -0.366862 0.140361 -0.255002 -0.202664 -0.795015 0.251908 0.220378 0.190889 0.190187 0.213063 0.208772 0.196936 0.199712 0.214794 0.188475 0.197869 0.369136 0.239110 0.254694 0.323043 0.261749 0.235272 0.228959 0.226150 0.234458 0.270646 0.240397 0.00000 8.46658462e-01 2.06437289e+00 6.64186133e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1520 5.2471 1.6882 5.9172 -117.4628 -128.2392 -130.5745 4.6100 2.2431 4.5067 7.9627 -2.8137 -5.1490 4.6100 2.2431 4.5067 90.7457 82.2522 11.0750 61.5223 -19.5719 43.6932 25.1374 -1.4123 17.5018 9.8094 -6930.5105 -2151.8379 -895.5158 17.2220 147.9596 19.4405 -19.7875 -46.7039 7.9762 -1463.7758 -1352.6181 -511.2696 10.1859 -13.2122 34.0525 0 -957.8635452 6.313E-9 2.947E-5 5.9200675,-2.0919027,-3.8281648,3.4274402,1.6676598,3.3505893 C01 [X(C18H22N2O2)] 0.8466585 2.0643729 0.6641861 @ -0.000009172 -0.000035692 0.000017911 0.000007279 -0.000026741 0.000031001 0.000020441 -0.000066146 -0.000036855 -0.000046988 0.000033124 0.000062902 -0.000003162 0.000015950 0.000020124 0.000014623 0.000017015 0.000050249 -0.000016871 -0.000045340 -0.000014899 0.000008311 0.000022040 -0.000008021 0.000010642 -0.000005162 -0.000017865 -0.000023874 0.000006518 -0.000006591 0.000038341 0.000067692 0.000055578 -0.000023845 -0.000019291 -0.000015186 -0.000039052 -0.000080027 0.000087199 0.000017800 0.000010145 -0.000045819 0.000029209 0.000045810 -0.000059096 0.000013150 -0.000012167 0.000009359 0.000012131 0.000007679 -0.000014833 0.000004654 0.000020673 -0.000003505 0.000054071 -0.000002262 -0.000191191 -0.000003321 0.000020476 0.000017948 0.000001777 0.000004562 -0.000004281 -0.000033247 0.000028316 0.000059455 0.000013850 0.000001940 0.000000009 -0.000008401 0.000009893 0.000007619 0.000005802 0.000009413 0.000002066 0.000002099 0.000004328 -0.000000233 -0.000006343 -0.000007275 0.000008815 -0.000020497 -0.000008424 0.000008772 -0.000007305 0.000013916 -0.000010954 0.000010052 -0.000002387 0.000003245 -0.000025741 -0.000004099 -0.000000921 0.000003148 0.000005341 -0.000005787 0.000003255 -0.000002061 -0.000009675 -0.000000431 0.000008818 0.000014785 0.000007524 -0.000000881 0.000005279 0.000009400 -0.000004541 0.000006218 -0.000005303 -0.000018571 -0.000001626 0.000001230 -0.000000379 0.000023478 -0.000005859 0.000002283 -0.000007230 -0.000003129 0.000005493 0.000018300 -0.000007442 0.000011958 0.000008482 0.000007094 0.000014377 -0.000028838 0.000002872 -0.000020007 -0.000005853 -0.000008774 -0.000026305 -0.000029536 276.2047999999998 AuxInfo=1/0/N:22,10,8,9,20,21,6,7,17,18,12,19,5,14,13,16,11,15,3,4,2,1/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:44O1O1NNCCCCCCC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s1s3;s11;s12;s13;s4s13;s4s14;s14;s16;s2s15;s17;s18s20;s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s12;s12;s4;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000277249 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:22,10,8,9,20,21,6,7,17,18,12,19,5,14,13,16,11,15,3,4,2,1/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:44O1O1NNCCCCCCC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s1s3;s11;s12;s13;s4s13;s4s14;s14;s16;s2s15;s17;s18s20;s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s12;s12;s4;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21836.inp" -scrdir="/scratch/" chk=000277249-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 000277249 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000228 0.000047 0.053876 0.018383 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.246317e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1797.7115114144 264 616 264 80 80 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 44 44 44 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 0 276.2047999999998 AuxInfo=1/0/N:22,10,8,9,20,21,6,7,17,18,12,19,5,14,13,16,11,15,3,4,2,1/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:44O1O1NNCCCCCCC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s1s3;s11;s12;s13;s4s13;s4s14;s14;s16;s2s15;s17;s18s20;s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s12;s12;s4;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.773661 0.000000 2.345001 2.907771 0.000000 5.386667 3.682861 4.902281 0.000000 2.907188 4.031676 1.479233 6.049103 0.000000 3.793688 4.387461 2.506256 5.901956 1.555506 0.000000 4.170546 4.421806 2.492778 7.150191 1.550724 2.553778 0.000000 4.965991 3.887316 3.128870 5.756444 2.576888 1.547629 2.984047 0.000000 5.264333 3.931547 3.124184 7.035447 2.579320 2.990222 1.549040 2.555292 0.000000 5.794426 4.325098 3.728418 6.927886 3.010450 2.556092 2.554531 1.548531 1.549009 0.000000 1.270380 3.517870 1.374655 4.609546 2.505162 3.454889 3.667165 4.300083 4.477879 5.071577 0.000000 2.468942 3.098217 2.454253 3.766630 3.866600 4.697024 4.838373 5.207671 5.341023 5.976724 1.554958 0.000000 3.345721 3.046065 3.220389 2.300920 4.560893 4.939417 5.687068 5.240687 5.956002 6.261729 2.543342 1.504230 0.000000 3.861894 4.406066 4.375424 2.283821 5.567431 5.772575 6.854684 6.205108 7.227839 7.394648 3.480806 2.619819 1.442052 0.000000 4.466581 2.397053 3.667543 1.419013 4.928309 5.027154 5.914955 4.907807 5.819093 5.922312 3.489174 2.623540 1.419445 2.298046 0.000000 5.112616 4.686590 5.257242 1.391110 6.387746 6.306911 7.654365 6.473685 7.797282 7.743314 4.623943 3.788094 2.331235 1.442266 2.295726 0.000000 3.890881 5.664911 5.099933 3.624157 6.172558 6.465792 7.532288 7.157235 8.138554 8.365024 3.948499 3.285380 2.623782 1.423086 3.704383 2.475443 0.000000 6.136523 6.075926 6.548462 2.548655 7.589758 7.389927 8.929224 7.604091 9.111993 8.956454 5.839036 5.071096 3.681725 2.499010 3.684830 1.414584 2.893867 0.000000 5.113914 1.283004 3.630766 2.518069 4.797387 4.892661 5.453403 4.389711 5.012219 5.131421 3.943063 3.267320 2.603841 3.731774 1.458522 3.682169 5.112692 5.016536 0.000000 5.129440 6.833118 6.394478 4.173773 7.384290 7.502533 8.801812 8.172299 9.384070 9.478824 5.287135 4.671125 3.833204 2.430367 4.660988 2.804995 1.403984 2.478416 6.117308 0.000000 6.117816 7.002390 7.014615 3.755732 8.009445 7.912371 9.424202 8.368254 9.814813 9.741003 6.089134 5.400365 4.237930 2.822672 4.649483 2.408605 2.468221 1.407448 6.074345 1.431063 0.000000 6.598029 2.433726 5.031238 2.951154 6.044425 5.899411 6.575012 5.074969 5.850976 5.734883 5.447911 4.766003 3.930422 4.802426 2.566351 4.325646 6.224547 5.452080 1.527715 7.031736 6.703633 0.000000 2.428056 4.915372 2.069797 6.569689 1.105202 2.179149 2.187640 3.516793 3.526249 3.984483 2.536788 4.067614 4.888121 5.720286 5.511114 6.689610 6.073726 7.804854 5.608023 7.258167 8.034021 6.937776 0.000000 3.461977 4.526845 2.702817 5.293451 2.184327 1.106112 3.506909 2.200849 3.993871 3.522070 3.268412 4.438718 4.450046 5.056208 4.606751 5.539532 5.675814 6.513176 4.763476 6.604539 6.975458 5.786861 2.519568 0.000000 4.421425 5.456630 3.436209 6.943057 2.171918 1.109589 2.827625 2.180134 3.396287 2.829586 4.315246 5.674190 5.980216 6.733887 6.119482 7.283708 7.309971 8.292479 5.991881 8.293962 8.738539 6.948768 2.445775 1.782614 0.000000 4.759508 5.483346 3.424291 8.065480 2.165513 2.822339 1.109115 3.386465 2.177659 2.823738 4.492097 5.795136 6.631416 7.712358 6.891037 8.515398 8.299756 9.734230 6.471943 9.524483 10.172809 7.548593 2.451982 3.824475 2.643092 0.000000 4.140030 4.588313 2.688537 7.468913 2.183511 3.510244 1.106380 3.989397 2.199260 3.519652 3.647470 4.696810 5.777328 6.990794 6.148076 7.921075 7.594693 9.230884 5.710137 8.928901 9.659498 6.918439 2.536834 4.341152 3.831138 1.782807 0.000000 4.827813 2.903027 2.854356 4.797412 2.866796 2.185312 3.397486 1.109227 2.832855 2.179503 3.955989 4.564873 4.437561 5.465166 3.926002 5.640018 6.554282 6.827277 3.307133 7.577315 7.693893 3.972922 3.876163 2.517124 3.096017 4.070240 4.225697 0.000000 5.747034 4.677868 4.119524 6.055433 3.530787 2.186858 3.988856 1.107404 3.517493 2.193900 5.176072 6.053179 5.882153 6.689315 5.429788 6.774724 7.639468 7.775194 4.966033 8.519384 8.578997 5.423637 4.344166 2.540735 2.499353 4.211970 5.037044 1.778696 0.000000 6.180838 4.747113 4.112845 8.041549 3.529385 3.990495 2.185920 3.516686 1.107162 2.193712 5.426473 6.250131 6.950478 8.260217 6.799238 8.842737 9.164949 10.175218 5.892887 10.435932 10.887262 6.632579 4.351163 5.038069 4.215211 2.491688 2.536603 3.844419 4.361101 0.000000 5.163353 2.973530 2.866556 6.340752 2.884940 3.418536 2.194050 2.843239 1.109352 2.181766 4.173238 4.737726 5.309233 6.661472 5.071417 7.188727 7.670272 8.549667 4.136335 8.935990 9.320145 4.966575 3.900299 4.246045 4.091550 3.099254 2.522511 2.670578 3.850651 1.774976 0.000000 6.281845 5.405805 4.441143 7.865267 3.408512 2.830352 2.830628 2.180881 2.181678 1.110362 5.738822 6.810383 7.151059 8.216341 6.900909 8.601756 9.091918 9.763560 6.196237 10.178786 10.480879 6.804733 4.187502 3.844018 2.651189 2.646850 3.842451 3.092029 2.504777 2.501018 3.093352 0.000000 6.695549 4.425843 4.513557 7.104448 4.019802 3.517411 3.516158 2.193451 2.192961 1.107334 5.856368 6.565848 6.718435 7.878405 6.161645 8.070935 8.964851 9.280093 5.174672 10.048072 10.187067 5.493763 5.041039 4.367536 3.838420 3.833405 4.365010 2.501678 2.536621 2.539248 2.497301 1.781572 0.000000 3.230258 1.924711 1.032993 4.520834 2.191362 2.947447 2.791293 3.043601 2.899182 3.522933 2.056956 2.513647 3.089174 4.417487 3.191944 5.122332 5.368999 6.487525 2.818009 6.656652 7.129827 4.166921 3.012771 3.217372 3.963864 3.843064 2.977678 2.478327 4.051666 3.868971 2.307640 4.425728 4.093388 0.000000 2.569840 4.136165 3.311087 4.392694 4.612879 5.544510 5.578807 6.210458 6.246350 6.965746 2.143794 1.102377 2.145528 2.769234 3.450793 4.115004 2.978804 5.235724 4.250906 4.360398 5.305326 5.703005 4.589834 5.231658 6.444342 6.474633 5.300542 5.629329 7.052809 7.107806 5.685397 7.745456 7.605501 3.525205 0.000000 3.271546 2.546835 2.586461 4.118322 4.042291 4.992361 4.690489 5.271026 4.991605 5.799345 2.181576 1.103793 2.148693 3.449553 2.808511 4.426555 4.255190 5.776058 2.990398 5.614063 6.246559 4.446199 4.420528 4.947508 5.993783 5.734948 4.424325 4.559422 6.198219 5.793171 4.232308 6.706564 6.280317 2.296182 1.796262 0.000000 6.307536 4.068379 5.622848 1.017283 6.687736 6.379985 7.717902 6.023154 7.430234 7.176598 5.491907 4.703560 3.278271 3.268149 2.167843 2.147653 4.553606 2.911966 2.805169 4.933380 4.271372 2.682237 7.296307 5.799632 7.401509 8.618827 8.109579 5.033871 6.187891 8.407704 6.722554 8.123069 7.212748 5.145227 5.379371 4.947038 0.000000 3.297955 5.884455 4.887116 4.473811 5.907418 6.408865 7.225948 7.270167 8.004697 8.379997 3.589060 3.086285 2.954986 2.190335 4.259956 3.472223 1.094800 3.988355 5.556923 2.181045 3.465590 6.822123 5.653312 5.697934 7.189288 7.951003 7.175754 6.764638 7.851491 8.988580 7.595435 9.051911 9.073631 5.300957 2.503412 4.092318 5.453261 0.000000 7.112420 6.575470 7.329606 2.899829 8.332978 7.993683 9.639435 8.049015 9.689918 9.412482 6.747551 5.983533 4.528538 3.498440 4.238941 2.198999 3.989147 1.095327 5.410612 3.473274 2.183416 5.550151 8.628012 7.120674 8.888366 10.441564 10.006032 7.243376 8.105879 10.745347 9.111108 10.228197 9.634059 7.181941 6.233443 6.603155 2.876371 5.083580 0.000000 5.560023 7.800388 7.114176 5.268010 8.027755 8.197509 9.459702 8.996788 10.164882 10.297775 5.920885 5.409288 4.767809 3.428339 5.703448 3.899633 2.168452 3.455888 7.152486 1.095052 2.183915 8.112165 7.768628 7.285304 8.911017 10.123154 9.542660 8.475938 9.347456 11.206253 9.770635 10.941072 10.929808 7.477397 4.936857 6.383145 6.023090 2.514885 4.359408 0.000000 7.094992 8.058859 8.071872 4.688141 9.016285 8.848772 10.456389 9.310046 10.854146 10.719893 7.141329 6.486498 5.332494 3.918235 5.687808 3.407175 3.448531 2.165672 7.089107 2.184714 1.095831 7.612910 9.006205 7.870320 9.628783 11.172880 10.714467 8.660924 9.447149 11.934457 10.379978 11.432107 11.155625 8.204974 6.347945 7.336533 5.065548 4.356338 2.507024 2.495530 0.000000 6.855353 3.115780 5.333584 2.969182 6.174561 5.747817 6.803713 4.840703 6.060896 5.659577 5.795406 5.304024 4.319217 5.006393 2.925331 4.333620 6.411236 5.314380 2.183070 7.090008 6.623326 1.108227 7.068473 5.545813 6.738692 7.687571 7.302654 3.792025 4.967815 6.890677 5.319103 6.660722 5.381957 4.569111 6.269048 5.162577 2.467423 7.092265 5.277845 8.176746 7.464694 0.000000 7.128856 2.523893 5.302129 4.031699 6.215294 6.122839 6.487724 5.119176 5.554382 5.489422 5.917348 5.326173 4.733928 5.754825 3.468583 5.391637 7.166616 6.547021 2.152037 8.051214 7.782582 1.100289 7.192718 6.201170 7.128378 7.452932 6.805913 4.065195 5.505177 6.192512 4.623860 6.571916 5.085144 4.338924 6.295052 4.820857 3.776072 7.678885 6.645712 9.120666 8.705016 1.787907 0.000000 7.167858 3.212248 5.823500 2.896669 6.953754 6.880438 7.532000 6.143254 6.869460 6.826787 6.046524 5.124263 4.167288 4.848717 2.835942 4.216370 6.240617 5.212340 2.192747 6.930648 6.493055 1.105906 7.785437 6.686286 7.948981 8.536918 7.793067 5.037070 6.483406 7.634596 5.939396 7.901206 6.589112 4.987013 5.927733 4.805638 2.501321 6.916650 5.215620 8.011746 7.344122 1.792408 1.797674 0.000000 C18H22N2O2 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 0 276.2047999999998 AuxInfo=1/0/N:22,10,8,9,20,21,6,7,17,18,12,19,5,14,13,16,11,15,3,4,2,1/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:44O1O1NNCCCCCCC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s1s3;s11;s12;s13;s4s13;s4s14;s14;s16;s2s15;s17;s18s20;s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s12;s12;s4;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4805556 0.1752699 0.1489004 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= 15576 NPrTT= 79134 LenC2= 13720 LenP2D= 43315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.43D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 254 254 254 254 254 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -957.396597951999 -957.460172525370 -0.063574573371 -957.294011243882 0.166161281488 -956.620470411807 0.673540832075 -957.842044369286 -1.221573957479 -957.826154528392 0.015889840894 -957.849404195705 -0.023249667314 -957.863102899643 -0.013698703937 -957.863266382464 -0.000163482822 -957.863341238724 -0.000074856260 -957.863352735148 -0.000011496424 -957.863569202915 -0.000216467767 -957.863567921730 0.000001281185 -957.863569111486 -0.000001189755 -957.863574309559 -0.000005198073 -957.863574961841 -0.000000652282 -957.863574976685 -0.000000014844 -957.863574977999 -0.000000001314 -957.863574978169 -0.000000000170 -957.863574978186 -0.000000000017 -957.863574978180 0.000000000006 -957.863574978 21 9.530252388502e+02 -5.825985781370e+03 2.117385456127e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231334 IEndB= 231334 NGot= 402653184 MDV= 402508451 LenX= 402508451 LenY= 402438314 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652476 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= 780000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 6.70D+02 1.82D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 2.00D+02 2.50D+00. 132 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 5.57D-01 6.20D-02. 132 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 2.12D-04 9.08D-04. 80 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 2.86D-08 1.58D-05. 7 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 2.59D-12 1.87D-07. 2 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 1.62D-15 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 617 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.968 -30.940 233.383 33.856 6.383 151.332 520.868 -106.460 518.917 101.867 10.423 271.936 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7106.400S 2018-03-20T20:37:36.000+01:00 -18.76233 -18.71575 -14.05903 -13.99864 -10.00343 -9.98357 -9.95733 -9.95430 -9.92994 -9.92031 -9.91938 -9.91728 -9.91717 -9.91586 -9.91232 -9.90837 -9.90557 -9.88346 -9.88262 -9.88252 -9.88200 -9.88164 -0.95288 -0.92574 -0.91412 -0.82523 -0.77790 -0.74707 -0.73312 -0.70904 -0.68186 -0.67353 -0.66199 -0.65922 -0.64356 -0.59377 -0.56326 -0.54767 -0.53801 -0.52893 -0.51563 -0.50898 -0.48796 -0.48016 -0.45407 -0.43588 -0.43036 -0.41870 -0.41127 -0.40669 -0.40269 -0.39707 -0.39620 -0.38884 -0.38456 -0.37885 -0.37618 -0.37172 -0.35791 -0.34600 -0.33671 -0.33198 -0.32871 -0.32294 -0.32231 -0.31613 -0.31507 -0.31054 -0.30315 -0.30031 -0.28811 -0.26756 -0.25963 -0.25489 -0.25152 -0.21868 -0.21734 -0.20416 -0.19445 -0.18179 -0.10475 -0.03743 -0.02132 -0.00512 0.03301 0.03648 0.07319 0.09185 0.09709 0.10395 0.10616 0.10786 0.11006 0.11436 0.12112 0.12549 0.12682 0.12918 0.13168 0.13594 0.14234 0.14912 0.15459 0.15863 0.16192 0.16931 0.17720 0.17976 0.18368 0.18826 0.19177 0.19806 0.19972 0.20405 0.20594 0.21163 0.21882 0.22108 0.22623 0.22738 0.23220 0.24079 0.24507 0.24944 0.25103 0.25297 0.26545 0.26804 0.27049 0.27830 0.28797 0.29423 0.29749 0.30373 0.30831 0.31759 0.31882 0.32648 0.32893 0.33156 0.34025 0.34459 0.34811 0.35604 0.36433 0.36815 0.37497 0.37826 0.38413 0.39092 0.39392 0.39909 0.40200 0.40836 0.41286 0.42712 0.43229 0.43347 0.44067 0.45147 0.46124 0.46492 0.46750 0.47201 0.48837 0.49011 0.49412 0.50364 0.51190 0.51947 0.52514 0.54279 0.55453 0.55732 0.56834 0.58193 0.58739 0.60620 0.61234 0.62366 0.63135 0.63462 0.67630 0.68013 0.69574 0.71438 0.72582 0.74656 0.77407 0.78991 0.80083 0.80892 0.82111 0.83542 0.84567 0.86704 0.86823 0.88351 0.90401 0.90931 0.91959 0.94302 0.95694 0.96518 0.96789 0.97724 0.99532 1.00423 1.02206 1.03371 1.04162 1.05231 1.07222 1.08730 1.08802 1.09690 1.11221 1.11648 1.12201 1.13320 1.14564 1.14906 1.15790 1.16768 1.18066 1.19942 1.20926 1.22301 1.23878 1.26502 1.28044 1.29626 1.30386 1.36163 1.38300 1.41935 1.43708 1.45784 1.47442 1.53514 1.70409 1.74076 22.28523 22.45738 22.48104 22.50537 22.54052 22.56544 22.58358 22.60647 22.61669 22.61895 22.65028 22.66108 22.67650 22.67797 22.68183 22.68827 22.74616 22.80156 31.50175 31.53359 41.55955 41.57074 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 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.273762 -0.293442 -0.384653 -0.488915 -0.072786 -0.404705 -0.413179 -0.416435 -0.420454 -0.377731 0.199506 -0.698163 0.275685 0.130446 0.111890 0.236435 -0.387320 -0.366841 0.140412 -0.255008 -0.202656 -0.795022 0.251896 0.220369 0.190896 0.190213 0.213067 0.208802 0.196950 0.199712 0.214800 0.188483 0.197868 0.369129 0.239120 0.254710 0.323043 0.261747 0.235267 0.228960 0.226145 0.234465 0.270655 0.240402 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 O O N N C C C C C C C C C C C C C C C C C C -0.273762 -0.293442 -0.015523 -0.165872 0.179110 0.006560 -0.009899 -0.010683 -0.005942 0.008620 0.199506 -0.204334 0.275685 0.130446 0.111890 0.236435 -0.125573 -0.131574 0.140412 -0.026048 0.023489 -0.049501 0.00000 8.40843397e-01 2.08359405e+00 6.09304370e-01 2.89968185e+02 -3.09403381e+01 2.33382899e+02 3.38559777e+01 6.38349674e+00 1.51332062e+02 -7.7521 -0.0008 -0.0007 -0.0006 2.6732 7.3982 30.7034 40.3159 58.9874 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.1749 39.3410 58.0563 66.4064 80.7101 86.7909 95.0375 119.5784 128.1863 147.9926 163.9620 199.5477 223.5353 230.2553 257.2306 276.4002 323.1143 342.0984 364.7949 384.9845 395.8393 429.9069 437.2106 468.5616 476.4256 500.4358 524.2838 530.9838 547.2907 572.7508 577.6905 598.9602 625.5810 639.6401 672.8011 699.5341 754.8749 755.7910 771.5623 791.7324 801.7781 807.2047 816.4041 830.8012 856.5242 866.2581 871.0911 877.4953 919.3003 928.9060 931.1879 945.2667 967.8694 981.4218 1004.2006 1014.0307 1018.4746 1020.9571 1049.5601 1055.0994 1079.4154 1090.5911 1111.6115 1117.4718 1146.4868 1153.5549 1158.7613 1172.3382 1200.3759 1243.1065 1245.1643 1252.6068 1260.5270 1266.1538 1268.6670 1283.8788 1306.4376 1317.6912 1326.1128 1329.1522 1338.9042 1350.3395 1353.7618 1357.2826 1364.3011 1368.9913 1415.8270 1419.3138 1445.4954 1451.4688 1453.3335 1457.4245 1458.2522 1466.0839 1469.5274 1472.4407 1480.6468 1491.5586 1522.3668 1537.0595 1548.3295 1581.7184 1628.1217 1632.5829 2961.4734 2971.3127 2971.9555 2972.4324 2974.5125 2977.0924 3022.1772 3025.4778 3027.7727 3034.0338 3037.8864 3042.4227 3048.3057 3059.7461 3092.2907 3124.0626 3129.7929 3142.0710 3154.0723 3169.3940 3352.8912 3612.7836 5.3714 4.1500 4.0148 4.6912 4.2418 4.0579 4.1856 1.4203 2.3979 3.9341 4.4827 4.2846 5.5509 2.4173 4.9562 2.2094 4.0849 4.0074 2.6057 3.3227 3.1022 2.9587 2.4070 2.7307 2.3100 1.2212 3.5880 3.8257 3.6589 4.1129 4.9829 4.2160 2.3627 4.6485 5.6739 4.6809 3.9375 1.4236 1.3715 3.4796 1.7236 2.2060 3.7535 1.5728 1.5721 2.5309 2.5018 4.5961 2.4187 1.8176 1.7424 1.3858 2.2214 1.3212 2.2842 2.2389 2.3913 1.7458 1.4249 1.7774 2.9892 1.7623 1.0401 1.6658 1.5432 2.2457 1.7937 1.1375 2.3857 1.7459 1.3644 2.0739 1.2779 1.8031 1.4254 1.3352 1.6380 4.3320 1.4967 1.3214 1.4420 1.4150 1.8502 1.4720 1.3600 1.2316 5.5943 2.3197 1.8058 1.3207 1.0887 1.1644 1.5537 1.0573 1.0869 1.0886 1.1389 3.1955 1.6786 5.4332 5.3070 5.9676 6.6965 5.6947 1.0629 1.0598 1.0619 1.0653 1.0389 1.0640 1.0589 1.0952 1.0986 1.0951 1.0916 1.1012 1.1020 1.0965 1.1032 1.0980 1.0859 1.0893 1.0954 1.1001 1.0817 1.0803 0.0029 0.0038 0.0080 0.0122 0.0163 0.0180 0.0223 0.0120 0.0232 0.0508 0.0710 0.1005 0.1634 0.0755 0.1932 0.0994 0.2513 0.2763 0.2043 0.2901 0.2864 0.3222 0.2711 0.3532 0.3089 0.1802 0.5811 0.6355 0.6457 0.7949 0.9798 0.8911 0.5448 1.1205 1.5132 1.3496 1.3220 0.4791 0.4811 1.2851 0.6528 0.8469 1.4740 0.6396 0.6795 1.1190 1.1185 2.0851 1.2043 0.9240 0.8902 0.7296 1.2261 0.7498 1.3572 1.3564 1.4614 1.0722 0.9248 1.1658 2.0520 1.2350 0.7573 1.2256 1.1952 1.7606 1.4190 0.9211 2.0253 1.5896 1.2463 1.9172 1.1963 1.7031 1.3517 1.2967 1.6471 4.4317 1.5507 1.3754 1.5230 1.5201 1.9978 1.5977 1.4914 1.3599 6.6072 2.7532 2.2230 1.6394 1.3548 1.4572 1.9466 1.3390 1.3829 1.3906 1.4711 4.1886 2.2921 7.5629 7.4960 8.7965 10.4586 8.9427 5.4924 5.5127 5.5259 5.5455 5.4160 5.5562 5.6981 5.9064 5.9340 5.9397 5.9357 6.0055 6.0334 6.0481 6.2156 6.3139 6.2669 6.3364 6.4207 6.5108 7.1648 8.3075 1.1749 0.2949 3.3907 3.9942 0.0691 2.0351 1.8167 3.3389 1.8346 1.8261 2.7965 0.2837 13.8580 1.9800 4.8391 0.8767 1.0889 0.9523 5.9154 2.4334 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