Gaussian 09 GINC-KIMIK2032 CBGUSER 000252477 EM64L-G09RevD.01 16-Feb-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 214.1552999999999 0 1 AuxInfo=1/0/N:16,15,13,11,9,7,5,4,6,8,10,12,14,17,3,1,2/CRV:14.3,17.1/rA:46OO1NCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s3s12;s13;s15;s1s2s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19202.inp" -scrdir="/scratch/" chk=000252477.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 000252477 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 46 17 14 44 45 5 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 14 34 35 15 36 37 17 38 16 39 40 41 42 43 1.372 0.9952 1.2079 1.4767 1.0176 1.0171 1.5347 1.5346 1.1071 1.1071 1.5347 1.1072 1.1071 1.5347 1.1072 1.1074 1.5347 1.1071 1.1071 1.5339 1.1072 1.1072 1.5347 1.1071 1.1071 1.5336 1.1072 1.1099 1.5345 1.1071 1.1071 1.5419 1.1108 1.1076 1.5352 1.1069 1.1069 1.5374 1.1274 1.5271 1.1076 1.1076 1.0959 1.0959 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A85 17 14 14 44 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 14 14 34 11 11 11 15 15 36 3 3 3 12 12 17 13 13 13 16 16 39 15 15 15 41 41 42 1 1 2 1 3 3 3 4 4 4 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 46 44 45 45 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 12 17 38 17 38 38 16 39 40 39 40 40 41 42 43 42 43 43 2 14 14 112.9471 111.4836 111.6484 107.436 111.4073 109.8517 109.8429 109.899 109.892 105.7952 111.4385 109.875 109.8836 109.8598 109.8609 105.7672 111.427 109.869 109.876 109.908 109.8626 105.7421 111.4324 109.8791 109.8763 109.8588 109.8548 105.7847 111.2361 109.774 109.8255 109.9882 110.033 105.8432 111.449 109.8762 109.8804 109.8541 109.8553 105.7694 111.2405 110.0811 110.2145 110.013 109.6985 105.4345 111.4373 109.8631 109.8612 109.8688 109.8688 105.7868 111.3496 109.9292 109.9899 108.9247 110.3963 106.11 111.4982 109.9597 109.9597 109.7788 109.781 105.7007 111.6037 111.5485 107.9363 108.6472 109.4338 107.5731 111.7196 109.8561 109.8538 109.7058 109.7045 105.831 111.605 111.6069 111.1899 107.3628 107.4234 107.424 120.2561 110.6939 129.0403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 46 44 44 44 45 45 45 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 3 3 12 12 38 38 13 13 13 39 39 39 40 40 40 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 14 14 14 14 14 14 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 2 14 12 17 38 12 17 38 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 3 17 38 3 17 38 3 17 38 16 39 40 16 39 40 16 39 40 1 2 1 2 1 2 41 42 43 41 42 43 41 42 43 -0.6361 -179.5994 -172.8283 -51.0849 66.8855 -52.6519 69.0915 -172.9381 -179.9872 58.0047 -57.9717 -57.9664 -179.9746 64.049 58.007 -64.0012 -179.9776 -179.9613 57.9814 -57.9567 58.0453 -64.012 -179.9501 -57.9839 179.9588 64.0207 -179.9816 58.0128 -57.983 -57.9647 -179.9703 64.0339 57.9898 -64.0158 179.9884 179.9575 57.9916 -57.9848 -58.0077 -179.9736 64.0499 57.9452 -64.0207 -179.9972 -179.9787 58.0125 -57.9656 -57.9614 -179.9702 64.0518 58.0102 -63.9986 -179.9766 -179.9617 57.8274 -58.0579 -58.1202 179.6689 63.7835 58.1011 -64.1098 -179.9951 -179.9983 57.9912 -57.9891 -57.9768 -179.9872 64.0325 57.974 -64.0365 179.9832 179.4104 -59.7841 56.7015 -58.3393 62.4662 178.9518 57.2074 178.0129 -65.5015 179.9736 57.9696 -58.0195 -58.0192 179.9768 63.9877 57.9688 -64.0352 179.9757 -65.3983 171.1964 54.0052 173.2088 49.8035 -67.3877 57.0768 -66.3285 176.4802 179.982 57.9931 -58.0324 -57.9096 -179.8984 64.076 57.872 -64.1168 179.8576 169.1058 -9.7413 -67.4559 113.697 50.9174 -127.9297 60.086 -60.0521 -179.9841 -177.8387 62.0232 -57.9088 -61.9855 177.8764 57.9444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 63279 LenC2= 9255 LenP2D= 28751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.13D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00111 0.00236 0.00291 0.00300 0.00307 0.00307 0.00307 0.00308 0.00310 0.00313 0.00348 0.00404 0.00463 0.02028 0.02823 0.03375 0.03403 0.03406 0.03407 0.03407 0.03408 0.03415 0.03444 0.03473 0.03518 0.03770 0.03975 0.04544 0.04764 0.04766 0.04768 0.04769 0.04769 0.04769 0.04772 0.04779 0.04803 0.04808 0.04934 0.05479 0.05563 0.05681 0.06229 0.08263 0.08326 0.08397 0.08413 0.08431 0.08437 0.08437 0.08439 0.08442 0.08446 0.08448 0.12025 0.12185 0.12236 0.12264 0.12268 0.12283 0.12285 0.12286 0.12290 0.12293 0.12296 0.15059 0.15883 0.15991 0.16002 0.16040 0.16105 0.17271 0.19058 0.21753 0.21898 0.21905 0.21908 0.21909 0.21910 0.21911 0.21921 0.21947 0.22567 0.23749 0.24234 0.25212 0.28073 0.28947 0.28993 0.28993 0.28994 0.28995 0.28999 0.29011 0.29077 0.29158 0.29584 0.30229 0.31222 0.32296 0.32548 0.32681 0.32856 0.32857 0.32875 0.32893 0.32898 0.32899 0.32902 0.32907 0.32908 0.32909 0.32910 0.32911 0.32912 0.32913 0.32914 0.32921 0.32926 0.32929 0.32931 0.34036 0.34138 0.34200 0.34707 0.37700 0.44499 0.44819 0.48558 0.50087 0.83541 RFO step: Lambda=-3.45607477D-09. 1 2 0.00048600 0.00000012 0.00000010 0.00000001 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 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 A85 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 2.65247 1.88264 2.36458 2.77389 1.93773 1.94088 2.92027 2.92028 2.09833 2.09811 2.92043 2.09808 2.09821 2.92067 2.09809 2.09757 2.92028 2.09828 2.09817 2.91970 2.09813 2.09867 2.92067 2.09813 2.09822 2.91539 2.09822 2.09091 2.92036 2.09832 2.09828 2.94560 2.09208 2.09694 2.92149 2.09820 2.09828 2.90935 2.08918 2.91794 2.09639 2.09633 2.09102 2.09107 2.08949 1.91219 1.98903 1.96301 1.93716 1.97904 1.90582 1.90733 1.90690 1.90700 1.85356 1.97845 1.90754 1.90620 1.90709 1.90686 1.85354 1.97788 1.90676 1.90804 1.90634 1.90675 1.85398 1.97946 1.90666 1.90677 1.90615 1.90719 1.85338 1.97329 1.90610 1.90466 1.90744 1.91418 1.85436 1.97864 1.90745 1.90639 1.90696 1.90679 1.85344 1.96697 1.90693 1.92381 1.90433 1.89580 1.86302 1.97962 1.90667 1.90672 1.90633 1.90688 1.85339 1.95884 1.91952 1.91855 1.90091 1.89340 1.87028 1.97841 1.90841 1.90785 1.90599 1.90557 1.85344 1.93563 1.96934 1.90162 1.89617 1.88310 1.87514 1.97292 1.90439 1.90486 1.91203 1.91190 1.85393 1.93680 1.93679 1.94732 1.87745 1.88133 1.88134 2.13059 1.94936 2.20305 -0.02217 3.09990 2.87017 -1.28113 0.79993 -1.18860 0.94329 3.02435 3.13241 1.00063 -1.02027 -1.02010 3.13131 1.11040 1.00049 -1.13128 3.13100 3.11901 0.98916 -1.03286 0.98894 -1.14091 3.12026 -1.03208 3.12126 1.09924 3.12359 0.99298 -1.02756 -1.02757 3.12500 1.10446 0.99345 -1.13716 3.12548 3.12644 0.99876 -1.02148 -1.02666 3.12884 1.10860 0.99441 -1.13327 3.12967 3.13483 1.00316 -1.01768 -1.01746 3.13406 1.11322 1.00303 -1.12864 3.13371 3.10674 0.98669 -1.05530 -1.04951 3.11362 1.07163 0.97680 -1.14325 3.09794 3.13023 0.99928 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2.09833 2.09811 2.92042 2.09808 2.09822 2.92066 2.09810 2.09758 2.92027 2.09829 2.09818 2.91969 2.09814 2.09867 2.92066 2.09813 2.09822 2.91537 2.09824 2.09091 2.92036 2.09833 2.09828 2.94558 2.09206 2.09695 2.92149 2.09821 2.09829 2.90946 2.08917 2.91794 2.09639 2.09633 2.09104 2.09109 2.08950 1.91220 1.98907 1.96307 1.93724 1.97902 1.90582 1.90733 1.90691 1.90700 1.85357 1.97845 1.90754 1.90620 1.90708 1.90687 1.85355 1.97788 1.90676 1.90803 1.90634 1.90675 1.85399 1.97944 1.90667 1.90676 1.90615 1.90719 1.85339 1.97328 1.90610 1.90467 1.90744 1.91418 1.85437 1.97864 1.90745 1.90638 1.90695 1.90679 1.85345 1.96697 1.90693 1.92381 1.90432 1.89581 1.86302 1.97959 1.90668 1.90671 1.90633 1.90688 1.85341 1.95883 1.91954 1.91853 1.90090 1.89339 1.87031 1.97842 1.90840 1.90784 1.90599 1.90558 1.85345 1.93568 1.96930 1.90165 1.89622 1.88309 1.87507 1.97291 1.90439 1.90486 1.91203 1.91191 1.85393 1.93680 1.93679 1.94731 1.87746 1.88133 1.88134 2.13065 1.94929 2.20306 -0.02210 3.09998 2.86955 -1.28168 0.79929 -1.18901 0.94294 3.02391 3.13210 1.00034 -1.02057 -1.02041 3.13102 1.11011 1.00021 -1.13155 3.13072 3.11893 0.98908 -1.03295 0.98886 -1.14099 3.12016 -1.03218 3.12116 1.09913 3.12346 0.99284 -1.02771 -1.02772 3.12486 1.10430 0.99331 -1.13730 3.12533 3.12624 0.99858 -1.02167 -1.02685 3.12867 1.10841 0.99423 -1.13344 3.12949 3.13455 1.00289 -1.01796 -1.01774 3.13379 1.11294 1.00277 -1.12889 3.13345 3.10681 0.98676 -1.05523 -1.04946 3.11368 1.07169 0.97686 -1.14318 3.09801 3.13013 0.99918 -1.02137 -1.02112 3.13112 1.11057 0.99968 -1.13127 3.13136 3.03895 -1.12515 0.93011 -1.12271 0.99638 3.05164 0.90199 3.02107 -1.20685 3.13866 1.00770 -1.01450 -1.01338 3.13885 1.11665 1.00708 -1.12388 3.13710 -1.15140 2.95778 0.93005 3.00206 0.82805 -1.19968 0.97188 -1.20212 3.05332 3.13662 1.00456 -1.01433 -1.01426 3.13687 1.11798 1.00533 -1.12673 3.13757 2.72899 -0.43309 -1.40021 1.72090 0.63269 -2.52939 1.04280 -1.04366 3.14116 -3.11261 1.08411 -1.01425 -1.08549 3.11124 1.01287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.002166 0.000486 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.839770e-09 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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 46 17 14 44 45 5 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 14 34 35 15 36 37 17 38 16 39 40 41 42 43 1.4036 0.9962 1.2513 1.4679 1.0254 1.0271 1.5453 1.5453 1.1104 1.1103 1.5454 1.1103 1.1103 1.5456 1.1103 1.11 1.5453 1.1104 1.1103 1.545 1.1103 1.1106 1.5456 1.1103 1.1103 1.5428 1.1103 1.1065 1.5454 1.1104 1.1104 1.5587 1.1071 1.1097 1.546 1.1103 1.1104 1.5396 1.1055 1.5441 1.1094 1.1093 1.1065 1.1065 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A85 17 14 14 44 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 14 14 34 11 11 11 15 15 36 3 3 3 12 12 17 13 13 13 16 16 39 15 15 15 41 41 42 1 1 2 1 3 3 3 4 4 4 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 46 44 45 45 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 12 17 38 17 38 38 16 39 40 39 40 40 41 42 43 42 43 43 2 14 14 109.5603 113.9631 112.472 110.9909 113.3906 109.1953 109.282 109.2573 109.2632 106.2009 113.3569 109.2942 109.2172 109.2681 109.2553 106.1998 113.3241 109.249 109.3229 109.2254 109.2489 106.225 113.4149 109.2436 109.2498 109.2142 109.2739 106.1907 113.0614 109.2117 109.1292 109.2884 109.6742 106.2472 113.3678 109.2889 109.2278 109.2608 109.2509 106.194 112.6993 109.2589 110.226 109.11 108.6211 106.7435 113.4236 109.2439 109.2468 109.2247 109.2561 106.1916 112.2335 109.9802 109.9249 108.9141 108.4838 107.1589 113.3548 109.3439 109.3115 109.2052 109.1813 106.1944 110.9034 112.8349 108.955 108.6428 107.8937 107.4377 113.0398 109.1134 109.1406 109.5513 109.5439 106.2222 110.9705 110.97 111.573 107.5702 107.7922 107.7926 122.0736 111.6903 126.2255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 46 46 44 44 44 45 45 45 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 3 3 12 12 38 38 13 13 13 39 39 39 40 40 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 14 14 14 14 14 14 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 16 16 2 14 12 17 38 12 17 38 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 3 17 38 3 17 38 3 17 38 16 39 40 16 39 40 16 39 40 1 2 1 2 1 2 41 42 43 41 42 43 41 42 -1.27 177.6109 164.4484 -73.4035 45.8328 -68.1018 54.0463 173.2826 179.4736 57.3319 -58.4572 -58.4477 179.4106 63.6215 57.3239 -64.8177 179.3931 178.7062 56.6747 -59.1784 56.662 -65.3694 178.7775 -59.1337 178.8349 62.9818 178.9684 56.8933 -58.8751 -58.8754 179.0495 63.2811 56.9205 -65.1546 179.077 179.132 57.2249 -58.5263 -58.8233 179.2696 63.5184 56.9753 -64.9318 179.317 179.6126 57.4766 -58.3087 -58.2959 179.5682 63.7829 57.4695 -64.6665 179.5482 178.0034 56.5332 -60.4642 -60.1326 178.3973 61.3999 55.9666 -65.5036 177.499 179.3491 57.2543 -58.5136 -58.4993 179.4059 63.638 57.2832 -64.8115 179.4206 174.11 -64.4747 53.2806 -64.3353 57.0799 174.8353 51.6713 173.0866 -69.1581 179.8415 57.7459 -58.1172 -58.053 179.8514 63.9882 57.7094 -64.3862 179.7506 -65.9729 169.4668 53.2822 172.0029 47.4426 -68.742 55.684 -68.8763 174.9391 179.7166 57.5584 -58.115 -58.1106 179.7312 64.0578 57.6028 -64.5554 179.7712 156.3289 -24.8465 -80.2608 98.5637 36.2173 -144.9582 59.7522 -59.7931 179.9794 -178.3351 62.1195 -58.1079 -62.1901 178.2645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:16,15,13,11,9,7,5,4,6,8,10,12,14,17,3,1,2/CRV:14.3,17.1/rA:46OO1NCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s3s12;s13;s15;s1s2s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.238623 0.000000 3.684175 2.880182 0.000000 7.715707 8.483465 6.784463 0.000000 9.055177 9.812826 7.868555 1.534702 0.000000 6.609667 7.306776 5.400590 1.534617 2.535669 0.000000 10.211779 11.014239 9.231156 2.536196 1.534684 3.900885 0.000000 5.258652 5.957489 4.438987 2.536004 3.900851 1.534747 5.072200 0.000000 11.540210 12.331491 10.369593 3.901212 2.536101 5.071770 1.534699 6.398742 0.000000 4.275493 4.835531 3.046750 3.898408 5.068212 2.532545 6.395739 1.533921 7.604312 0.000000 12.723915 13.547228 11.716086 5.072565 3.901314 6.398803 2.536369 7.608568 1.534706 8.915164 0.000000 2.944484 3.450629 2.496965 5.067655 6.393552 3.895828 7.603849 2.531653 8.913236 1.533586 10.140216 0.000000 14.043420 14.856053 12.884273 6.398975 5.072110 7.607778 3.901167 8.918183 2.536009 10.140320 1.534476 11.440123 0.000000 2.395103 2.482287 1.476742 6.400391 7.608050 5.072399 8.919405 3.903636 10.144142 2.539878 11.446145 1.541879 12.680145 0.000000 15.245183 16.082279 14.219982 7.609934 6.400174 8.919333 5.073738 10.145937 3.902211 11.442987 2.537370 12.677584 1.535241 13.977297 0.000000 16.554585 17.382034 15.404962 8.916208 7.606741 10.142409 6.396433 11.442968 5.070641 12.674952 3.897739 13.968450 2.534639 15.214777 1.527144 0.000000 1.371994 1.207899 2.492370 7.562972 8.875886 6.359304 10.098469 5.028406 11.401425 3.871862 12.634419 2.501333 13.930734 1.537351 15.171522 16.460297 0.000000 7.578219 8.590295 7.190966 1.107077 2.175976 2.176506 2.766884 2.767988 4.194966 4.194224 5.191583 5.189032 6.582073 6.588038 7.689850 9.047862 7.617847 0.000000 7.913853 8.474564 6.870640 1.107103 2.175882 2.176437 2.767080 2.767402 4.194846 4.193349 5.191810 5.187717 6.582083 6.582726 7.689926 9.047891 7.664542 1.765940 0.000000 9.365649 9.903760 7.736129 2.176330 1.107152 2.766940 2.176120 4.194764 2.766902 5.186949 4.195129 6.576134 5.191204 7.685044 6.583076 7.687225 9.031302 3.093118 2.539266 0.000000 9.083823 10.002892 8.021711 2.176405 1.107105 2.766791 2.176099 4.195123 2.767100 5.187488 4.195039 6.577107 5.191259 7.689441 6.583155 7.687278 8.991636 2.539806 3.093097 1.765673 0.000000 6.649032 7.560365 5.621740 2.176208 2.766653 1.107192 4.194660 2.176822 5.190922 2.763818 6.581763 4.190500 7.687501 5.193962 9.051285 10.202716 6.520125 2.540012 3.093422 3.089904 2.535415 0.000000 7.029290 7.428793 5.205914 2.176462 2.766654 1.107412 4.194869 2.176406 5.190829 2.762702 6.581965 4.189087 7.687487 5.187372 9.051344 10.202706 6.574779 3.093720 2.540200 2.535461 3.089422 1.765657 0.000000 10.108359 11.096827 9.533958 2.767668 2.176299 4.195275 1.107060 5.192261 2.176051 6.580315 2.767159 7.685389 4.194958 9.055055 5.193077 6.578854 10.139707 2.536166 3.090743 3.093200 2.539629 4.394454 4.736275 0.000000 10.362140 11.007312 9.294763 2.767393 2.176274 4.195213 1.107076 5.191746 2.176011 6.579701 2.767491 7.684331 4.195134 9.051122 5.193190 6.579036 10.174674 3.089915 2.536062 2.539725 3.093157 4.735987 4.394897 1.765781 0.000000 5.546665 5.945960 4.570033 2.765706 4.193218 2.175119 5.190106 1.107212 6.580417 2.177139 7.687214 2.765108 9.049035 4.196740 10.204718 11.544464 5.181088 3.090221 2.534707 4.392281 4.734668 3.092901 2.538421 5.370333 5.070768 0.000000 5.054141 6.108095 5.037909 2.766445 4.194451 2.175764 5.191117 1.107191 6.581813 2.177695 7.688297 2.765642 9.050399 4.203603 10.205958 11.545837 5.109958 2.536172 3.089842 4.735449 4.394394 2.539930 3.093133 5.072337 5.370282 1.766675 0.000000 11.785419 12.403949 10.269521 4.195372 2.767519 5.191396 2.176302 6.582077 1.107098 7.684040 2.176025 9.045114 2.766862 10.202067 4.195590 5.190797 11.522837 4.736108 4.394253 2.536070 3.090567 5.370428 5.071531 3.093128 2.539397 6.708957 6.939138 0.000000 11.562698 12.483187 10.486108 4.195382 2.767204 5.191111 2.176341 6.582250 1.107078 7.684232 2.176026 9.045753 2.766851 10.205224 4.195865 5.190862 11.491702 4.394890 4.736012 3.089703 2.535971 5.071386 5.369628 2.539857 3.093126 6.937977 6.711069 1.765635 0.000000 4.337676 5.210772 3.421266 4.194197 5.188453 2.764863 6.580298 2.178341 7.685090 1.107232 9.048501 2.177177 10.201048 2.774202 11.547172 12.724034 4.131068 4.396406 4.735979 5.366096 5.068696 2.533289 3.085285 6.711001 6.938219 3.095809 2.545256 7.806284 7.604663 0.000000 4.898918 5.016385 2.684103 4.198273 5.192518 2.769856 6.584089 2.182067 7.688750 1.109925 9.052139 2.175159 10.204580 2.761326 11.550606 12.727457 4.215326 4.740987 4.398580 5.071707 5.371081 3.092037 2.536250 6.942823 6.713727 2.545822 3.099782 7.607774 7.810283 1.764094 0.000000 12.640821 13.614245 11.955883 5.192034 4.195237 6.582202 2.767461 7.688941 2.176106 9.048261 1.107053 10.201291 2.175978 11.551917 2.768847 4.190765 12.667172 5.072244 5.371256 4.736055 4.394368 6.710589 6.939372 2.536078 3.090694 7.809904 7.608415 3.092965 2.539448 9.143711 9.316091 0.000000 12.844864 13.541605 11.766341 5.192011 4.195420 6.582404 2.767417 7.688777 2.176088 9.048076 1.107060 10.200708 2.175984 11.549107 2.768451 4.190691 12.695410 5.370614 5.072445 4.394889 4.736128 6.939339 6.711316 3.090070 2.536383 7.607151 7.810330 2.539389 3.092948 9.312058 9.146940 1.765787 0.000000 2.535701 3.691543 3.440397 5.204168 6.591359 4.201742 7.701454 2.778926 9.061287 2.178750 10.218122 1.110761 11.559841 2.173038 12.743710 14.069594 2.641949 5.086255 5.389109 6.947845 6.715696 4.394373 4.741798 7.622388 7.827463 3.112800 2.550175 9.323821 9.152143 2.533313 3.096897 10.158447 10.313388 0.000000 3.428132 3.437835 2.742676 5.177542 6.569848 4.184868 7.674343 2.753946 9.037797 2.177152 10.190830 1.107594 11.535359 2.189637 12.716231 14.044449 2.799818 5.354761 5.058293 6.701409 6.927890 4.727370 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:16,15,13,11,9,7,5,4,6,8,10,12,14,17,3,1,2/CRV:14.3,17.1/rA:46OO1NCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s3s12;s13;s15;s1s2s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324034 0.000000 3.697217 2.913021 0.000000 8.025235 8.446022 6.826460 0.000000 9.340360 9.822254 7.964062 1.545339 0.000000 6.832988 7.283158 5.452694 1.545346 2.583079 0.000000 10.567070 11.018846 9.323292 2.582643 1.545422 3.966172 0.000000 5.516214 5.883918 4.436527 2.582273 3.965869 1.545554 5.164880 0.000000 11.878667 12.380210 10.512479 3.966325 2.583507 5.166570 1.545346 6.512482 0.000000 4.415245 4.798377 3.071449 3.962422 5.161181 2.578114 6.508448 1.545037 7.744648 0.000000 13.123091 13.596183 11.859445 5.165536 3.966718 6.513124 2.582918 7.747714 1.545552 9.075687 0.000000 3.125213 3.370123 2.493405 5.152584 6.499807 3.953823 7.735085 2.570389 9.066849 1.542759 10.317792 0.000000 14.432346 14.947170 13.075741 6.513315 5.167283 7.750328 3.966701 9.079944 2.583780 10.328379 1.545388 11.641179 0.000000 2.436750 2.492561 1.467877 6.499848 7.734855 5.151974 9.066225 3.956159 10.318335 2.574808 11.640375 1.558745 12.902112 0.000000 15.686780 16.175730 14.413911 7.748608 6.513998 9.080896 5.166029 10.330713 3.967244 11.650259 2.583126 12.900658 1.545988 14.218137 0.000000 16.988683 17.513158 15.639510 9.075153 7.744657 10.327688 6.508315 11.648543 5.161158 12.905714 3.962036 14.212783 2.577381 15.479492 1.544109 0.000000 1.403626 1.251284 2.505779 7.666686 8.999098 6.434487 10.248381 5.085526 11.571848 3.899353 12.830394 2.516782 14.148473 1.539560 15.412649 16.721078 0.000000 7.908891 8.527051 7.230176 1.110388 2.179309 2.180120 2.814543 2.801055 4.250188 4.249222 5.284065 5.255767 6.686681 6.690804 7.825630 9.197992 7.714019 0.000000 8.273715 8.414579 6.869294 1.110270 2.180347 2.180110 2.807075 2.820441 4.256468 4.253008 5.281485 5.285913 6.696037 6.669376 7.827567 9.209320 7.776871 1.775838 0.000000 9.624139 9.932883 7.829604 2.180492 1.110254 2.807915 2.180227 4.258208 2.820117 5.276589 4.257936 6.688632 5.295301 7.800829 6.699503 7.834515 9.154304 3.095378 2.540636 0.000000 9.318193 10.033283 8.156549 2.179548 1.110326 2.815528 2.180115 4.249353 2.804670 5.281202 4.251661 6.670198 5.276674 7.826756 6.688352 7.814177 9.106908 2.530140 3.095427 1.775761 0.000000 6.814397 7.572769 5.726993 2.179921 2.802108 1.110264 4.250315 2.179796 5.272689 2.812292 6.685940 4.236004 7.816393 5.292421 9.201823 10.372971 6.592349 2.543444 3.095443 3.112758 2.577225 0.000000 7.210761 7.419125 5.245865 2.180671 2.822726 1.109985 4.258955 2.179894 5.298867 2.798040 6.700884 4.247521 7.845779 5.244036 9.221864 10.404510 6.640987 3.095914 2.528186 2.591542 3.158044 1.775789 0.000000 10.475210 11.073212 9.617609 2.803179 2.179991 4.251016 1.110363 5.270920 2.179542 6.683142 2.813934 7.798038 4.252106 9.199737 5.284196 6.684880 10.278147 2.577642 3.114572 3.095592 2.541950 4.451200 4.789780 0.000000 10.764200 10.999938 9.354150 2.818752 2.180028 4.255910 1.110304 5.293910 2.180273 6.692076 2.808389 7.829870 4.255552 9.191406 5.282388 6.689870 10.336310 3.152604 2.586537 2.529409 3.095546 4.786517 4.442854 1.775725 0.000000 5.858440 5.829792 4.506691 2.804718 4.255540 2.179633 5.279210 1.110282 6.695646 2.180174 7.825660 2.814972 9.214658 4.224638 10.391034 11.756281 5.240626 3.109178 2.586254 4.462464 4.785644 3.094964 2.539754 5.435457 5.172738 0.000000 5.353321 6.016237 5.045592 2.813719 4.247600 2.178772 5.282352 1.110566 6.682538 2.185375 7.823078 2.788337 9.198048 4.271705 10.383500 11.737205 5.168949 2.574784 3.155681 4.786500 4.426553 2.528823 3.094432 5.152378 5.482769 1.776527 0.000000 12.106602 12.475065 10.415841 4.258005 2.809484 5.284237 2.180451 6.699236 1.110281 7.825144 2.180267 9.208199 2.817365 10.371865 4.257710 5.284655 11.698036 4.788272 4.460916 2.589773 3.118307 5.441236 5.181300 3.095519 2.539443 6.837258 7.041694 0.000000 11.854969 12.543737 10.659151 4.250613 2.815041 5.285926 2.179693 6.685026 1.110328 7.823106 2.180173 9.185538 2.807728 10.384813 4.252926 5.273324 11.651298 4.431901 4.787267 3.152641 2.578954 5.156172 5.488526 2.531673 3.095496 7.040620 6.790373 1.775718 0.000000 4.405072 5.236946 3.522826 4.245691 5.263989 2.794757 6.679528 2.179829 7.806493 1.110332 9.194126 2.175900 10.369182 2.846336 11.738156 12.933410 4.165609 4.451255 4.782808 5.427610 5.147993 2.570780 3.098678 6.812412 7.035523 3.095542 2.550539 7.917681 7.726927 0.000000 4.962183 4.967131 2.664139 4.272076 5.315637 2.839104 6.714978 2.189393 7.863090 1.106460 9.236494 2.166674 10.429266 2.735739 11.786153 12.996048 4.204906 4.801775 4.451226 5.197194 5.509611 3.179444 2.605670 7.059901 6.829201 2.529503 3.104445 7.786921 7.996422 1.779029 0.000000 13.047057 13.635853 12.089109 5.275110 4.252698 6.688260 2.806325 7.815078 2.180124 9.199414 1.110384 10.361596 2.179731 11.742094 2.812273 4.249713 12.850947 5.157648 5.443745 4.790099 4.450683 6.816032 7.048027 2.580050 3.121209 7.925889 7.732293 3.095696 2.539671 9.290794 9.487734 0.000000 13.286170 13.583605 11.883417 5.291003 4.255248 6.694829 2.816208 7.837313 2.180143 9.209749 1.110361 10.391816 2.180122 11.739634 2.810071 4.251410 12.903491 5.478273 5.171293 4.443680 4.786805 7.040123 6.817905 3.146717 2.584807 7.757393 7.964977 2.531832 3.095653 9.457209 9.319446 1.775798 0.000000 2.754525 3.588335 3.432442 5.329406 6.715939 4.273772 7.869782 2.858796 9.233698 2.184703 10.429459 1.107079 11.779315 2.184961 12.997366 14.332410 2.639170 5.200673 5.551713 7.072450 6.804420 4.425805 4.807001 7.777562 8.030387 3.233452 2.627200 9.500626 9.291615 2.493171 3.085551 10.356886 10.555525 0.000000 3.660849 3.276775 2.699347 5.244531 6.670133 4.235826 7.790983 2.770893 9.186976 2.185920 10.356531 1.109654 11.733094 2.181227 12.929605 14.287042 2.811048 5.380401 5.143392 6.828937 7.012413 4.764491 4.465399 7.873421 7.729184 2.558269 3.046941 9.310595 9.433908 3.096403 2.565434 10.413422 10.313209 1.783763 0.000000 14.625252 15.032187 13.003626 6.699975 5.287166 7.833482 4.258779 9.220155 2.812752 10.393560 2.181230 11.757090 1.110321 12.949988 2.179957 2.805762 14.257367 7.045683 6.834806 5.179717 5.450476 7.933461 7.771224 4.790425 4.457443 9.324860 9.467303 2.589956 3.127129 10.456443 10.376806 3.096211 2.538175 11.994883 11.836786 0.000000 14.410365 15.081179 13.194394 6.689065 5.287519 7.830244 4.253434 9.203089 2.815159 10.386763 2.180841 11.732322 1.110363 12.954564 2.179678 2.801414 14.211827 6.800466 7.044196 5.482774 5.160999 7.738212 7.976647 4.439124 4.788733 9.466844 9.273844 3.146742 2.582047 10.308952 10.530846 2.534547 3.096217 11.822155 11.925723 1.775781 0.000000 2.510805 3.269328 2.105030 6.650576 7.765235 5.218231 9.164211 4.219556 10.329979 2.740601 11.707681 2.170455 12.902301 1.105546 14.265341 15.471665 2.147692 6.822610 6.990465 7.842326 7.702555 5.126817 5.332075 9.288563 9.415950 4.734737 4.486686 10.389581 10.280880 2.560476 2.951918 11.804331 11.906871 2.549521 3.079565 12.953970 12.862508 0.000000 15.618971 16.203962 14.598701 7.817149 6.687723 9.202921 5.276213 10.376482 4.250891 11.742446 2.806403 12.930936 2.178052 14.297014 1.109360 2.182074 15.425061 7.736044 7.932103 7.045448 6.813562 9.293272 9.472659 5.158521 5.448804 10.461164 10.310567 4.787710 4.445968 11.810271 11.979515 2.578503 3.126000 12.934610 12.969849 3.093462 2.534816 14.340819 0.000000 15.822320 16.163725 14.431086 7.831460 6.691511 9.210065 5.285397 10.396633 4.252587 11.753017 2.811175 12.958442 2.178384 14.297545 1.109329 2.181957 15.472058 7.957690 7.752475 6.815869 7.038465 9.460154 9.304419 5.468985 5.166083 10.338431 10.490112 4.444137 4.784975 11.943236 11.848681 3.137230 2.581320 13.097788 12.893629 2.532147 3.093505 14.427104 1.774510 0.000000 17.193919 17.626547 15.621440 9.250156 7.866558 10.431928 6.729250 11.798876 5.320197 12.999785 4.286136 14.348935 2.844031 15.561357 2.198095 1.106520 16.854587 9.500707 9.349395 7.799312 7.974563 10.503739 10.390783 7.075825 6.856893 11.882486 11.989019 5.209586 5.491181 13.045864 12.996311 4.815467 4.477619 14.550482 14.412442 2.619662 3.162186 15.557303 3.108406 2.548398 0.000000 17.006477 17.664316 15.778101 9.238579 7.864005 10.426282 6.722554 11.781652 5.319497 12.990875 4.283429 14.324601 2.844354 15.561576 2.198110 1.106548 16.811854 9.315237 9.500325 8.002698 7.776306 10.353515 10.543370 6.837677 7.074110 11.990662 11.831854 5.508124 5.197354 12.924246 13.117177 4.469680 4.814527 14.403482 14.481693 3.169283 2.615308 15.477580 2.548071 3.108319 1.785518 0.000000 17.869815 18.376669 16.574082 9.944869 8.674870 11.252496 7.363131 12.526463 6.101153 13.827333 4.782009 15.095974 3.541008 16.398713 2.205086 1.105712 17.607397 10.016883 10.023624 8.802108 8.786237 11.332991 11.358661 7.464660 7.466584 12.590872 12.577637 6.272973 6.264439 13.885731 13.940566 4.939014 4.939257 15.190712 15.131575 3.821817 3.818734 16.421812 2.530933 2.530359 1.787373 1.787400 0.000000 3.977196 3.200074 1.025405 7.677740 8.731261 6.247428 10.138004 5.341268 11.262220 3.901915 12.649795 3.403438 13.813859 2.104462 15.187327 16.369160 2.879438 8.112048 7.770784 8.538896 8.860392 6.421453 5.970006 10.466968 10.206725 5.481126 5.955068 11.117555 11.363787 4.159459 3.425387 12.912611 12.703842 4.251118 3.702427 13.701142 13.897755 2.374673 15.402411 15.229508 16.316779 16.480042 17.327661 0.000000 4.071290 2.708498 1.027070 7.046485 8.251793 5.797502 9.525906 4.689662 10.769363 3.542355 12.052031 2.798260 13.313476 2.088552 14.600145 15.864542 2.715529 7.459600 6.928681 8.103751 8.568916 6.238477 5.571231 9.827620 9.439025 4.514252 5.305775 10.663343 11.013939 4.216182 3.122775 12.287419 11.983448 3.744877 2.578687 13.234278 13.512325 2.981876 14.789820 14.541196 15.839536 16.070176 16.766829 1.691407 0.000000 0.996248 2.404785 4.443675 8.847149 10.203894 7.719124 11.380514 6.348364 12.726141 5.330652 13.930013 3.956604 15.268071 3.306011 16.488568 17.815733 1.974592 8.675974 9.048070 10.518991 10.205595 7.734565 8.124252 11.243272 11.545684 6.610469 6.117246 12.984425 12.720295 5.373471 5.880115 13.815464 14.069730 3.521005 4.322596 15.489069 15.260249 3.473691 16.387523 16.605894 18.046077 17.844724 18.675162 4.668949 4.672807 0.000000 2.4500359 0.0624967 0.0620111 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= 206 206 206 207 207 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 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= 12880 NPrTT= 63279 LenC2= 9154 LenP2D= 28425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.11D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 205 206 207 207 207 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -754.542239521546 -754.738572181546 -0.196332660000 -754.976370234953 -0.237798053407 -754.001528981567 0.974841253386 -754.969219653657 -0.967690672090 -755.079511232634 -0.110291578977 -755.079829023510 -0.000317790876 -755.080112259968 -0.000283236458 -755.080130601764 -0.000018341796 -755.080216559593 -0.000085957829 -755.080216570069 -0.000000010477 -755.080216658685 -0.000000088615 -755.080216703751 -0.000000045066 -755.080216713044 -0.000000009293 -755.080216713347 -0.000000000303 -755.080216713344 0.000000000003 -755.080216713 16 7.516618740765e+02 -3.995290298970e+03 1.369970609291e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956381. IVT= 177330 IEndB= 177330 NGot= 939524096 MDV= 598572096 LenX= 598572096 LenY= 598519671 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.57471247e-02 4.41381806e-01 -1.30877742e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007612679 0.024223743 -0.020898211 0.046691894 -0.022268848 0.048101824 -0.004530274 0.004773179 -0.005423019 -0.000104367 -0.005622649 -0.003838290 0.000119630 0.005613169 0.003848207 0.000300108 0.005047241 0.003707417 -0.000193843 -0.005723919 -0.003863691 0.000846961 -0.004329909 -0.003750681 0.000058340 0.005576071 0.003791598 0.000346957 -0.001969706 0.004698228 -0.000321821 -0.005438819 -0.003670966 -0.001779766 0.002177679 -0.006714825 -0.001155190 0.005073611 0.003445218 0.006962570 -0.006645314 -0.003452768 -0.001153776 -0.000508593 -0.000303498 -0.005754205 0.001857577 0.001254115 -0.034669309 0.006518350 -0.034579639 0.000000621 0.001231435 -0.001690494 0.000018078 -0.001131711 0.001698771 0.000030977 -0.001145642 0.001685918 0.000027332 0.001151835 -0.001679882 0.000052037 0.001196965 -0.001572672 0.000096170 -0.000858803 0.001605428 0.000007991 0.001237269 -0.001705491 0.000014862 -0.001128569 0.001716807 -0.000059016 -0.001099819 0.001754671 -0.000271580 0.001473076 -0.001528992 0.000040729 -0.001197644 0.001691113 0.000037514 0.001132886 -0.001707745 0.000348758 0.001946938 -0.001449518 0.000546161 0.002175763 0.000268097 -0.000023627 0.001248805 -0.001688049 -0.000020803 -0.001110356 0.001730295 0.000173498 -0.003392429 -0.000185241 0.001482004 -0.001981869 0.001742317 0.000029163 -0.001364572 0.001799660 -0.000011733 0.001169304 -0.001894415 -0.000048371 0.004036171 0.011951039 0.000896040 0.000721566 -0.001032603 0.000854960 -0.000690837 0.001005924 0.000504761 -0.006342679 0.002596388 0.000500263 0.000081927 -0.006864977 -0.006397835 0.002731046 0.001876262 0.006863282 -0.006517294 -0.005612124 -0.003703584 0.001522200 0.010798908 -0.000039879 -0.003447826 0.002339590 0.048101824 0.008440112 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -755.089785007963 -755.089821347710 -0.000036339746 -755.089821018183 0.000000329527 -755.089821414016 -0.000000395833 -755.089821419747 -0.000000005731 -755.089821422392 -0.000000002644 -755.089821422499 -0.000000000107 -755.089821422474 0.000000000025 -755.089821422 8 7.510735160396e+02 -3.967527301966e+03 1.356470158282e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956381. IVT= 177330 IEndB= 177330 NGot= 939524096 MDV= 598572096 LenX= 598572096 LenY= 598519671 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= 26106 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.813252 -18.769972 -13.980552 -10.034063 -9.949362 -9.898185 -9.883920 -9.883614 -9.882496 -9.881933 -9.881587 -9.881278 -9.881185 -9.881131 -9.881084 -9.881021 -9.875951 -1.017667 -0.938329 -0.816062 -0.728212 -0.719393 -0.704705 -0.685573 -0.663158 -0.637690 -0.608588 -0.576736 -0.547139 -0.528199 -0.515528 -0.509429 -0.503843 -0.502488 -0.463718 -0.441499 -0.425301 -0.421205 -0.414448 -0.403629 -0.397508 -0.387734 -0.376291 -0.374538 -0.367024 -0.358535 -0.353968 -0.346307 -0.341988 -0.332448 -0.325745 -0.318059 -0.310787 -0.306427 -0.295330 -0.289450 -0.283046 -0.280220 -0.278049 -0.275582 -0.274573 -0.271427 -0.269714 -0.267332 -0.266881 -0.247773 -0.235354 -0.189295 -0.053433 0.033248 0.063128 0.088131 0.088685 0.089991 0.093825 0.102170 0.110973 0.115492 0.119545 0.123966 0.131719 0.138929 0.142038 0.145540 0.150902 0.154398 0.157393 0.158526 0.163145 0.165897 0.171129 0.177933 0.181463 0.182353 0.184312 0.190034 0.193651 0.198474 0.198680 0.201504 0.203698 0.210549 0.213959 0.219740 0.226889 0.231891 0.236229 0.238246 0.244101 0.249179 0.252331 0.259590 0.276494 0.279850 0.282427 0.284540 0.293222 0.307733 0.310475 0.311274 0.312742 0.318600 0.325536 0.326173 0.335685 0.343386 0.356367 0.360118 0.362108 0.378489 0.382582 0.390008 0.392474 0.406376 0.415461 0.424299 0.439378 0.442535 0.451404 0.453684 0.467907 0.474397 0.489066 0.491187 0.493124 0.505962 0.515340 0.520090 0.522439 0.535237 0.543195 0.554240 0.559554 0.575226 0.591815 0.601817 0.631911 0.644763 0.667014 0.725840 0.739264 0.750918 0.799106 0.810531 0.825979 0.840854 0.861743 0.879102 0.892725 0.923095 0.934325 0.949719 0.958200 0.966982 0.972298 0.976456 0.988147 0.992432 1.000896 1.010787 1.012551 1.027113 1.029178 1.039207 1.049200 1.074590 1.087198 1.100662 1.115286 1.127707 1.137297 1.149415 1.159578 1.171494 1.176119 1.179772 1.184279 1.184679 1.188607 1.204491 1.239553 1.261910 1.304591 1.342440 1.370091 1.418031 1.446228 1.509254 1.574639 1.606054 1.693822 22.414901 22.497366 22.540225 22.567164 22.586811 22.606294 22.625934 22.643846 22.660169 22.674924 22.687940 22.695947 22.697982 22.698466 31.474190 41.452893 41.526504 29.116209 29.117236 22.049334 15.956391 15.958789 15.957292 15.958937 15.958216 15.957701 15.958221 15.958110 15.958484 15.958693 15.958321 15.957721 15.957446 15.957732 2.511113 2.852360 1.773012 1.321291 1.347012 1.382324 1.422902 1.459732 1.484767 1.506770 1.548374 1.640880 1.573142 1.288876 1.148500 1.251109 1.254762 1.323183 1.426489 0.926406 1.720267 1.138802 1.337438 1.241787 1.300007 1.045348 1.106781 1.143909 1.275138 1.125052 1.252586 1.932714 1.130526 1.209300 1.449118 1.213770 1.136249 1.213521 1.148693 1.234723 1.840958 1.531899 1.307906 1.363460 1.166098 1.073743 1.016088 1.005990 1.649053 2.328661 1.759334 2.318721 1.545108 1.265927 1.045633 0.894624 1.031174 0.912208 1.001117 1.095356 1.119176 1.317118 1.199354 1.366574 1.345029 1.340650 1.149840 0.899447 1.303137 1.519895 1.322128 1.247701 1.376263 1.181415 1.148900 1.051223 1.207518 1.218939 1.307707 1.157868 1.166164 1.261128 1.123034 1.133847 1.222693 1.287704 1.416326 1.568609 1.517754 1.327127 1.527152 1.472023 1.694240 1.533310 1.311670 1.436443 1.842971 1.293494 2.039504 1.761582 1.415409 1.121495 1.037920 1.015785 1.398561 1.549319 1.400945 1.707142 1.389439 1.574972 1.765314 1.566789 1.581124 1.610318 1.564611 1.629100 1.750191 1.971222 2.318932 2.238402 1.839886 2.071573 2.292874 2.296412 2.304859 2.096383 1.959233 2.311163 2.679720 2.726634 2.064455 2.554732 2.077178 2.135533 1.467367 1.171280 2.198593 2.621994 1.895146 1.976317 1.867502 2.513118 2.306501 2.266086 2.370104 2.571917 2.918623 2.450563 3.105609 3.078036 2.629331 3.023733 3.114174 2.879877 3.056887 3.134441 2.709296 2.903103 2.872729 2.744585 3.072540 2.886350 2.947801 2.794864 2.925647 3.049673 2.915408 2.739000 2.581885 2.576199 2.616071 2.634346 2.670266 2.581144 2.554606 2.650270 2.778418 2.557631 2.572024 2.560954 2.571093 2.598747 2.618593 2.685440 2.817081 2.723679 2.928448 2.771344 3.137134 2.979308 2.861347 2.911331 4.735627 5.121012 57.406620 57.416132 57.416313 57.415335 57.412831 57.409306 57.404229 57.398312 57.391078 57.383530 57.379312 57.371699 57.375028 57.371737 80.073630 105.854319 105.842550 7.510735160396D+02 PT3701.300S 2018-02-16T01:41:03.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.415604 -0.203177 -0.552940 -0.395684 -0.395911 -0.395579 -0.395006 -0.394438 -0.392270 -0.356463 -0.381998 -0.449820 -0.360189 -0.177247 -0.360066 -0.710338 0.102891 0.198237 0.198288 0.199058 0.198670 0.199142 0.201289 0.197952 0.198048 0.197778 0.195834 0.197311 0.197149 0.193521 0.232466 0.194419 0.194465 0.238227 0.211748 0.191800 0.191708 0.246971 0.196427 0.196486 0.213099 0.213046 0.217712 0.280384 0.264960 0.377643 0.00000 -9.89818 -9.88392 -9.88361 -9.88250 -9.88193 -9.88159 -9.88128 -9.88118 -9.88113 -9.88108 -9.88102 -9.87595 -1.01767 -0.93833 -0.81606 -0.72821 -0.71939 -0.70471 -0.68557 -0.66316 -0.63769 -0.60859 -0.57674 -0.54714 -0.52820 -0.51553 -0.50943 -0.50384 -0.50249 -0.46372 -0.44150 -0.42530 -0.42120 -0.41445 -0.40363 -0.39751 -0.38773 -0.37629 -0.37454 -0.36702 -0.35854 -0.35397 -0.34631 -0.34199 -0.33245 -0.32574 -0.31806 -0.31079 -0.30643 -0.29533 -0.28945 -0.28305 -0.28022 -0.27805 -0.27558 -0.27457 -0.27143 -0.26971 -0.26733 -0.26688 -0.24777 -0.23535 -0.18930 -0.05343 0.03325 0.06313 0.08813 0.08869 0.08999 0.09383 0.10217 0.11097 0.11549 0.11954 0.12397 0.13172 0.13893 0.14204 0.14554 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1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13238 0.85936 0.95492 0.88595 1.15823 1.10620 1.17752 0.38874 0.33625 0.41617 1.13254 0.85916 0.97788 0.84607 1.11359 1.18158 1.07931 0.32953 0.42169 0.29215 1.15931 0.83116 0.83324 0.77820 1.17807 0.95562 0.94396 0.49358 0.23453 0.16277 1.17431 0.81421 0.72345 0.61900 0.85938 0.89080 0.90069 0.04992 0.16727 0.18632 1.17431 0.81421 0.72347 0.61896 0.85921 0.89151 0.90014 0.04980 0.16920 0.18526 1.17431 0.81421 0.72357 0.61923 0.85823 0.89156 0.90135 0.04906 0.16833 0.18730 1.17431 0.81421 0.72354 0.61862 0.85942 0.89160 0.89975 0.04952 0.16887 0.18453 1.17431 0.81421 0.72335 0.62106 0.85914 0.89026 0.90182 0.05129 0.16117 0.18978 1.17431 0.81421 0.72359 0.61846 0.85924 0.89206 0.89940 0.04915 0.16931 0.18248 1.17429 0.81421 0.72368 0.61818 0.84778 0.90793 0.90269 0.03196 0.16998 0.16501 1.17431 0.81422 0.72388 0.61764 0.85962 0.89212 0.89908 0.04653 0.16671 0.17844 1.17432 0.81415 0.72677 0.63001 0.84186 0.89469 0.91347 0.04556 0.16923 0.21617 1.17432 0.81423 0.72489 0.61170 0.85864 0.89186 0.89850 0.04013 0.16407 0.17514 1.17435 0.81410 0.73178 0.58350 0.86374 0.81129 0.92121 0.06696 0.03615 0.16964 1.17431 0.81428 0.72450 0.60691 0.85285 0.89454 0.90106 0.04726 0.16544 0.17542 1.17427 0.81436 0.72500 0.68403 0.88314 0.90637 0.90882 0.16771 0.21381 0.21933 1.17476 0.81373 0.81293 0.27284 0.85091 0.77539 0.77413 0.14322 0.14918 0.10078 0.51393 0.29369 0.51394 0.29207 0.51391 0.29191 0.51392 0.29320 0.51393 0.29297 0.51380 0.28893 0.51390 0.29384 0.51391 0.29289 0.51390 0.29055 0.51405 0.29557 0.51382 0.29402 0.51381 0.29473 0.51382 0.30090 0.51029 0.25114 0.51369 0.29742 0.51368 0.29689 0.51281 0.26376 0.51231 0.27804 0.51358 0.29868 0.51356 0.29910 0.51213 0.24198 0.51419 0.29131 0.51420 0.29101 0.51097 0.27936 0.51097 0.27946 0.51144 0.27382 0.50229 0.21818 0.49800 0.22359 0.47317 0.14997 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.415720 -0.233497 -0.570442 -0.385355 -0.386075 -0.387142 -0.384358 -0.386395 -0.382191 -0.355729 -0.372554 -0.426211 -0.353490 -0.172709 -0.356572 -0.696837 0.132140 0.192377 0.193991 0.194185 0.192889 0.193099 0.197272 0.192266 0.193201 0.195543 0.190382 0.192154 0.191463 0.185281 0.238572 0.188891 0.189430 0.223437 0.209658 0.187746 0.187340 0.245890 0.194498 0.194792 0.209667 0.209569 0.214740 0.279535 0.278411 0.376859 0.00000 1.22524698e-02 1.48646942e-01 -3.61494575e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0311 0.3778 -0.9188 0.9940 -110.9106 -105.0155 -109.3337 1.4008 -9.6877 -1.7830 -2.4907 3.4044 -0.9138 1.4008 -9.6877 -1.7830 120.9761 3.8902 2.8676 69.6354 19.2812 -85.4027 15.9604 -6.9657 -1.9006 -4.8452 -21682.1129 -445.1242 -316.3564 109.5975 -860.7882 7.3965 -5.0255 23.7014 6.2331 -3271.5622 -3707.2957 -136.6753 -117.1663 -20.0444 -51.1099 0 -755.0898214 4.771E-9 6.561E-6 -1.8517414,2.5311123,-0.679371,1.0414559,-7.2025338,-1.3256456 C01 [X(C14H29N1O2)] 0.0122525 0.1486469 -0.3614946 @ -0.000002757 0.000015436 -0.000003052 -0.000009660 -0.000009074 -0.000003021 0.000005938 -0.000005030 -0.000000908 -0.000000272 -0.000000887 0.000002111 -0.000000043 0.000000835 -0.000002005 0.000000708 0.000001628 -0.000000541 0.000000362 -0.000001482 0.000001893 -0.000001457 0.000000219 0.000000775 0.000000298 0.000000265 -0.000002333 0.000001764 0.000001868 0.000004682 0.000000610 -0.000002638 0.000001142 0.000001302 -0.000002243 -0.000007381 0.000000890 0.000000171 -0.000002252 -0.000034937 -0.000000392 -0.000009093 -0.000001566 -0.000002804 0.000001429 0.000003580 0.000001262 -0.000001387 0.000033427 0.000010582 0.000027456 -0.000000084 0.000001766 0.000005593 -0.000000282 -0.000007286 0.000004260 0.000000498 -0.000002729 -0.000005475 -0.000000022 0.000007663 -0.000003919 0.000000421 0.000008112 -0.000003691 -0.000000044 -0.000002139 -0.000004949 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AuxInfo=1/0/N:16,15,13,11,9,7,5,4,6,8,10,12,14,17,3,1,2/CRV:14.3,17.1/rA:46OO1NCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s3s12;s13;s15;s1s2s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000252477 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C14H29NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:16,15,13,11,9,7,5,4,6,8,10,12,14,17,3,1,2/CRV:14.3,17.1/rA:46OO1NCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s3s12;s13;s15;s1s2s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1480.inp" -scrdir="/scratch/" chk=000252477-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 000252477 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000023 0.078321 0.025236 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.122242e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1104.8938103533 228 524 228 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:16,15,13,11,9,7,5,4,6,8,10,12,14,17,3,1,2/CRV:14.3,17.1/rA:46OO1NCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s3s12;s13;s15;s1s2s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324034 0.000000 3.697217 2.913021 0.000000 8.025235 8.446023 6.826461 0.000000 9.340360 9.822255 7.964063 1.545339 0.000000 6.832988 7.283158 5.452694 1.545347 2.583079 0.000000 10.567070 11.018846 9.323292 2.582643 1.545422 3.966173 0.000000 5.516215 5.883919 4.436528 2.582273 3.965869 1.545554 5.164880 0.000000 11.878668 12.380210 10.512480 3.966325 2.583507 5.166571 1.545346 6.512482 0.000000 4.415245 4.798377 3.071449 3.962423 5.161182 2.578114 6.508449 1.545038 7.744649 0.000000 13.123091 13.596184 11.859445 5.165536 3.966717 6.513125 2.582918 7.747713 1.545551 9.075688 0.000000 3.125213 3.370123 2.493405 5.152585 6.499808 3.953823 7.735085 2.570390 9.066849 1.542759 10.317793 0.000000 14.432347 14.947171 13.075742 6.513316 5.167283 7.750329 3.966701 9.079944 2.583781 10.328380 1.545389 11.641180 0.000000 2.436750 2.492561 1.467877 6.499848 7.734855 5.151974 9.066225 3.956160 10.318335 2.574808 11.640375 1.558745 12.902112 0.000000 15.686780 16.175730 14.413911 7.748607 6.513998 9.080896 5.166029 10.330712 3.967244 11.650259 2.583126 12.900658 1.545988 14.218137 0.000000 16.988683 17.513158 15.639510 9.075152 7.744656 10.327688 6.508315 11.648542 5.161158 12.905714 3.962036 14.212783 2.577380 15.479492 1.544109 0.000000 1.403627 1.251284 2.505778 7.666686 8.999098 6.434486 10.248381 5.085527 11.571848 3.899352 12.830393 2.516782 14.148474 1.539560 15.412648 16.721078 0.000000 7.908891 8.527052 7.230177 1.110388 2.179309 2.180120 2.814543 2.801054 4.250188 4.249222 5.284065 5.255767 6.686681 6.690804 7.825629 9.197991 7.714019 0.000000 8.273716 8.414580 6.869295 1.110270 2.180347 2.180110 2.807074 2.820441 4.256467 4.253009 5.281484 5.285913 6.696037 6.669376 7.827567 9.209320 7.776871 1.775837 0.000000 9.624139 9.932883 7.829604 2.180492 1.110254 2.807915 2.180228 4.258207 2.820118 5.276589 4.257936 6.688632 5.295301 7.800829 6.699503 7.834515 9.154304 3.095378 2.540635 0.000000 9.318194 10.033284 8.156550 2.179548 1.110326 2.815528 2.180114 4.249354 2.804670 5.281203 4.251660 6.670199 5.276674 7.826756 6.688351 7.814176 9.106908 2.530140 3.095427 1.775761 0.000000 6.814397 7.572769 5.726993 2.179921 2.802109 1.110264 4.250315 2.179796 5.272690 2.812292 6.685941 4.236004 7.816394 5.292420 9.201823 10.372971 6.592348 2.543444 3.095444 3.112759 2.577225 0.000000 7.210761 7.419126 5.245866 2.180672 2.822727 1.109986 4.258955 2.179894 5.298868 2.798041 6.700884 4.247522 7.845779 5.244036 9.221864 10.404509 6.640988 3.095914 2.528187 2.591541 3.158044 1.775790 0.000000 10.475210 11.073213 9.617610 2.803179 2.179991 4.251016 1.110362 5.270920 2.179541 6.683142 2.813933 7.798039 4.252106 9.199737 5.284195 6.684879 10.278147 2.577643 3.114572 3.095592 2.541949 4.451200 4.789780 0.000000 10.764201 10.999938 9.354151 2.818752 2.180028 4.255910 1.110305 5.293910 2.180273 6.692076 2.808389 7.829871 4.255552 9.191407 5.282388 6.689869 10.336310 3.152604 2.586537 2.529409 3.095546 4.786517 4.442854 1.775725 0.000000 5.858440 5.829793 4.506691 2.804718 4.255540 2.179632 5.279210 1.110281 6.695646 2.180174 7.825659 2.814972 9.214658 4.224638 10.391034 11.756281 5.240626 3.109178 2.586254 4.462463 4.785644 3.094964 2.539754 5.435457 5.172739 0.000000 5.353322 6.016238 5.045592 2.813719 4.247600 2.178771 5.282352 1.110566 6.682538 2.185375 7.823078 2.788338 9.198048 4.271705 10.383500 11.737204 5.168949 2.574784 3.155681 4.786500 4.426553 2.528823 3.094432 5.152379 5.482769 1.776527 0.000000 12.106602 12.475065 10.415841 4.258005 2.809483 5.284237 2.180450 6.699235 1.110281 7.825144 2.180267 9.208199 2.817366 10.371864 4.257709 5.284655 11.698036 4.788271 4.460916 2.589773 3.118306 5.441236 5.181299 3.095518 2.539442 6.837257 7.041694 0.000000 11.854969 12.543737 10.659151 4.250613 2.815041 5.285926 2.179692 6.685026 1.110328 7.823106 2.180173 9.185538 2.807728 10.384813 4.252926 5.273324 11.651298 4.431901 4.787266 3.152641 2.578954 5.156172 5.488525 2.531673 3.095495 7.040619 6.790372 1.775717 0.000000 4.405072 5.236946 3.522826 4.245691 5.263989 2.794756 6.679528 2.179829 7.806494 1.110332 9.194127 2.175899 10.369182 2.846336 11.738156 12.933410 4.165608 4.451256 4.782809 5.427610 5.147994 2.570780 3.098679 6.812413 7.035524 3.095541 2.550539 7.917680 7.726927 0.000000 4.962183 4.967131 2.664139 4.272076 5.315637 2.839104 6.714978 2.189393 7.863091 1.106460 9.236494 2.166674 10.429266 2.735740 11.786152 12.996048 4.204906 4.801775 4.451226 5.197193 5.509611 3.179443 2.605670 7.059901 6.829201 2.529502 3.104444 7.786921 7.996422 1.779029 0.000000 13.047058 13.635853 12.089109 5.275110 4.252698 6.688260 2.806325 7.815078 2.180123 9.199415 1.110384 10.361597 2.179731 11.742095 2.812272 4.249712 12.850947 5.157649 5.443745 4.790100 4.450683 6.816033 7.048027 2.580050 3.121209 7.925889 7.732293 3.095696 2.539671 9.290794 9.487734 0.000000 13.286170 13.583605 11.883417 5.291003 4.255248 6.694830 2.816208 7.837313 2.180143 9.209750 1.110361 10.391817 2.180122 11.739634 2.810070 4.251409 12.903491 5.478273 5.171293 4.443680 4.786805 7.040124 6.817906 3.146716 2.584807 7.757393 7.964977 2.531832 3.095653 9.457209 9.319446 1.775797 0.000000 2.754525 3.588335 3.432442 5.329406 6.715939 4.273771 7.869782 2.858796 9.233698 2.184702 10.429459 1.107079 11.779315 2.184961 12.997366 14.332409 2.639170 5.200673 5.551713 7.072449 6.804420 4.425805 4.807001 7.777562 8.030387 3.233452 2.627200 9.500626 9.291614 2.493170 3.085550 10.356886 10.555525 0.000000 3.660849 3.276776 2.699348 5.244531 6.670133 4.235825 7.790983 2.770893 9.186976 2.185920 10.356531 1.109654 11.733094 2.181228 12.929605 14.287041 2.811048 5.380401 5.143392 6.828936 7.012413 4.764490 4.465399 7.873421 7.729184 2.558268 3.046940 9.310594 9.433908 3.096403 2.565434 10.413422 10.313209 1.783763 0.000000 14.625252 15.032187 13.003625 6.699974 5.287165 7.833482 4.258779 9.220154 2.812751 10.393560 2.181229 11.757090 1.110321 12.949988 2.179957 2.805762 14.257367 7.045682 6.834806 5.179717 5.450474 7.933461 7.771223 4.790424 4.457443 9.324859 9.467302 2.589955 3.127128 10.456442 10.376806 3.096210 2.538175 11.994882 11.836785 0.000000 14.410366 15.081179 13.194394 6.689065 5.287518 7.830245 4.253434 9.203089 2.815158 10.386763 2.180841 11.732322 1.110363 12.954564 2.179678 2.801414 14.211827 6.800465 7.044195 5.482774 5.160999 7.738212 7.976646 4.439123 4.788732 9.466844 9.273843 3.146742 2.582047 10.308952 10.530845 2.534546 3.096217 11.822154 11.925723 1.775781 0.000000 2.510805 3.269329 2.105030 6.650576 7.765235 5.218230 9.164211 4.219557 10.329979 2.740601 11.707681 2.170454 12.902301 1.105546 14.265341 15.471664 2.147693 6.822610 6.990466 7.842325 7.702556 5.126817 5.332075 9.288563 9.415950 4.734737 4.486686 10.389580 10.280880 2.560476 2.951918 11.804331 11.906871 2.549522 3.079566 12.953970 12.862507 0.000000 15.618971 16.203962 14.598701 7.817148 6.687722 9.202921 5.276212 10.376481 4.250890 11.742446 2.806403 12.930936 2.178052 14.297014 1.109360 2.182075 15.425061 7.736043 7.932103 7.045448 6.813561 9.293272 9.472658 5.158520 5.448803 10.461164 10.310566 4.787710 4.445968 11.810271 11.979514 2.578502 3.126000 12.934610 12.969848 3.093462 2.534816 14.340819 0.000000 15.822321 16.163725 14.431086 7.831460 6.691510 9.210065 5.285397 10.396633 4.252586 11.753018 2.811175 12.958442 2.178383 14.297545 1.109329 2.181957 15.472058 7.957689 7.752475 6.815869 7.038464 9.460155 9.304419 5.468984 5.166083 10.338430 10.490112 4.444137 4.784975 11.943236 11.848680 3.137230 2.581320 13.097788 12.893629 2.532147 3.093505 14.427104 1.774510 0.000000 17.193920 17.626547 15.621440 9.250156 7.866558 10.431929 6.729250 11.798876 5.320197 12.999785 4.286136 14.348935 2.844030 15.561357 2.198095 1.106520 16.854586 9.500707 9.349395 7.799312 7.974563 10.503740 10.390783 7.075824 6.856892 11.882486 11.989019 5.209586 5.491181 13.045864 12.996311 4.815466 4.477619 14.550482 14.412441 2.619662 3.162186 15.557303 3.108406 2.548398 0.000000 17.006477 17.664316 15.778101 9.238578 7.864004 10.426282 6.722553 11.781651 5.319496 12.990875 4.283428 14.324601 2.844354 15.561576 2.198110 1.106547 16.811854 9.315236 9.500325 8.002698 7.776305 10.353515 10.543370 6.837676 7.074109 11.990661 11.831853 5.508124 5.197354 12.924246 13.117176 4.469679 4.814527 14.403482 14.481692 3.169283 2.615307 15.477580 2.548071 3.108319 1.785517 0.000000 17.869815 18.376669 16.574082 9.944869 8.674870 11.252496 7.363131 12.526462 6.101152 13.827333 4.782009 15.095974 3.541008 16.398714 2.205086 1.105713 17.607397 10.016883 10.023624 8.802108 8.786236 11.332991 11.358661 7.464659 7.466583 12.590871 12.577636 6.272973 6.264439 13.885731 13.940565 4.939013 4.939256 15.190711 15.131575 3.821817 3.818735 16.421812 2.530933 2.530359 1.787373 1.787400 0.000000 3.977196 3.200074 1.025404 7.677740 8.731261 6.247427 10.138004 5.341268 11.262220 3.901914 12.649795 3.403438 13.813860 2.104462 15.187327 16.369159 2.879438 8.112048 7.770784 8.538896 8.860393 6.421453 5.970006 10.466968 10.206725 5.481126 5.955068 11.117554 11.363787 4.159459 3.425387 12.912611 12.703842 4.251118 3.702427 13.701141 13.897754 2.374673 15.402410 15.229508 16.316779 16.480041 17.327661 0.000000 4.071290 2.708498 1.027071 7.046485 8.251793 5.797501 9.525906 4.689662 10.769363 3.542355 12.052031 2.798259 13.313476 2.088553 14.600145 15.864541 2.715529 7.459599 6.928682 8.103750 8.568916 6.238477 5.571231 9.827620 9.439025 4.514252 5.305775 10.663342 11.013938 4.216181 3.122775 12.287419 11.983448 3.744876 2.578688 13.234277 13.512324 2.981876 14.789819 14.541195 15.839536 16.070176 16.766829 1.691407 0.000000 0.996248 2.404785 4.443676 8.847149 10.203895 7.719124 11.380514 6.348364 12.726142 5.330651 13.930013 3.956604 15.268072 3.306011 16.488568 17.815733 1.974593 8.675975 9.048070 10.518991 10.205595 7.734565 8.124252 11.243273 11.545685 6.610469 6.117246 12.984425 12.720295 5.373471 5.880115 13.815465 14.069730 3.521006 4.322596 15.489069 15.260249 3.473692 16.387523 16.605894 18.046077 17.844724 18.675162 4.668949 4.672807 0.000000 C14H29NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:16,15,13,11,9,7,5,4,6,8,10,12,14,17,3,1,2/CRV:14.3,17.1/rA:46OO1NCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s3s12;s13;s15;s1s2s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4500361 0.0624967 0.0620111 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= 12880 NPrTT= 63279 LenC2= 9154 LenP2D= 28425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.11D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 203 205 207 207 207 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -754.567087055025 -754.752663503208 -0.185576448182 -754.932875033070 -0.180211529862 -753.298032014044 1.634843019026 -754.889731077528 -1.591699063483 -755.088661120707 -0.198930043179 -755.089016088555 -0.000354967848 -755.089896558732 -0.000880470177 -755.089916680686 -0.000020121955 -755.089825675742 0.000091004944 -755.089824478089 0.000001197653 -755.089825908829 -0.000001430740 -755.089825937148 -0.000000028319 -755.089825945919 -0.000000008771 -755.089825947435 -0.000000001516 -755.089825947448 -0.000000000013 -755.089825947 16 7.510735241521e+02 -3.967527317275e+03 1.356470156822e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956769. IVT= 177718 IEndB= 177718 NGot= 402653184 MDV= 61700796 LenX= 61700796 LenY= 61648371 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= 26106 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346792489. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 1.51D+02 3.45D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 2.62D+01 1.33D+00. 138 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 4.65D-02 3.17D-02. 136 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 1.27D-05 3.15D-04. 53 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 4.66D-10 2.43D-06. 3 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 3.08D-14 2.25D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 606 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.601 3.495 144.789 -3.330 1.424 139.730 255.251 1.804 249.102 -12.660 15.002 256.086 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2260.300S 2018-02-16T01:50:38.000+01:00 -18.81326 -18.76997 -13.98053 -10.03406 -9.94936 -9.89819 -9.88392 -9.88362 -9.88250 -9.88194 -9.88159 -9.88128 -9.88119 -9.88113 -9.88108 -9.88102 -9.87595 -1.01767 -0.93833 -0.81605 -0.72821 -0.71939 -0.70471 -0.68557 -0.66316 -0.63769 -0.60859 -0.57674 -0.54714 -0.52820 -0.51553 -0.50943 -0.50384 -0.50249 -0.46371 -0.44149 -0.42530 -0.42120 -0.41445 -0.40363 -0.39751 -0.38773 -0.37629 -0.37454 -0.36703 -0.35854 -0.35397 -0.34631 -0.34199 -0.33245 -0.32574 -0.31806 -0.31079 -0.30643 -0.29533 -0.28945 -0.28305 -0.28022 -0.27805 -0.27558 -0.27457 -0.27143 -0.26971 -0.26733 -0.26688 -0.24777 -0.23536 -0.18928 -0.05344 0.03325 0.06314 0.08813 0.08868 0.08999 0.09382 0.10217 0.11097 0.11549 0.11954 0.12397 0.13172 0.13893 0.14204 0.14554 0.15090 0.15440 0.15739 0.15852 0.16315 0.16590 0.17113 0.17793 0.18146 0.18235 0.18431 0.19003 0.19365 0.19847 0.19868 0.20150 0.20370 0.21055 0.21396 0.21975 0.22689 0.23189 0.23623 0.23825 0.24410 0.24918 0.25233 0.25959 0.27649 0.27985 0.28243 0.28454 0.29322 0.30773 0.31047 0.31127 0.31274 0.31860 0.32554 0.32617 0.33569 0.34338 0.35638 0.36012 0.36210 0.37850 0.38259 0.39001 0.39247 0.40638 0.41547 0.42431 0.43938 0.44254 0.45141 0.45368 0.46790 0.47440 0.48906 0.49119 0.49314 0.50596 0.51534 0.52009 0.52244 0.53526 0.54319 0.55425 0.55956 0.57522 0.59181 0.60183 0.63191 0.64476 0.66701 0.72583 0.73925 0.75091 0.79911 0.81052 0.82598 0.84085 0.86174 0.87910 0.89273 0.92310 0.93432 0.94972 0.95820 0.96698 0.97230 0.97645 0.98815 0.99243 1.00089 1.01079 1.01255 1.02711 1.02918 1.03921 1.04921 1.07459 1.08720 1.10066 1.11529 1.12771 1.13730 1.14941 1.15958 1.17150 1.17612 1.17977 1.18428 1.18468 1.18861 1.20449 1.23955 1.26192 1.30460 1.34245 1.37009 1.41804 1.44622 1.50925 1.57464 1.60607 1.69382 22.41490 22.49737 22.54022 22.56716 22.58681 22.60629 22.62593 22.64385 22.66017 22.67492 22.68794 22.69595 22.69798 22.69846 31.47421 41.45289 41.52650 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.415747 -0.233544 -0.570445 -0.385433 -0.386097 -0.387165 -0.384400 -0.386495 -0.382195 -0.355710 -0.372567 -0.426398 -0.353486 -0.172426 -0.356564 -0.696840 0.132173 0.192401 0.194027 0.194196 0.192912 0.193127 0.197286 0.192276 0.193224 0.195582 0.190407 0.192154 0.191477 0.185301 0.238571 0.188889 0.189442 0.223444 0.209686 0.187741 0.187346 0.245849 0.194492 0.194792 0.209669 0.209567 0.214740 0.279506 0.278377 0.376858 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 O O N C C C C C C C C C C C C C C -0.038889 -0.233544 -0.012562 0.000996 0.001011 0.003248 0.001100 -0.000506 0.001436 0.068162 0.005764 0.006732 0.021600 0.073423 0.032720 -0.062864 0.132173 0.00000 -1.31633391e-02 -2.10025761e-01 -3.29630365e-01 2.22601454e+02 3.49533475e+00 1.44789327e+02 -3.33018610e+00 1.42370812e+00 1.39730181e+02 -18.4833 -0.0016 -0.0010 0.0011 2.5183 4.9575 11.7850 16.7374 23.1819 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0509 16.3434 23.0605 30.1184 41.0096 60.0800 64.5697 69.8700 95.2246 104.5451 113.6282 125.4818 130.8272 135.2181 151.0912 153.7600 187.2301 208.4279 226.7822 230.0643 271.3469 286.1883 334.2435 357.9898 398.9044 421.0523 476.2171 489.8608 508.1902 592.5868 605.3634 681.5713 709.2855 719.5948 722.3540 727.7236 738.1677 756.8000 785.5433 827.8786 848.8783 876.7569 886.9577 923.1128 946.1911 980.6794 982.4880 992.2489 1017.9172 1023.2080 1027.0690 1035.7722 1052.8867 1057.4887 1073.1091 1076.8566 1080.8726 1082.0873 1087.5855 1122.0952 1141.2414 1180.3772 1196.6658 1200.0413 1217.1833 1220.4874 1233.0942 1241.9534 1256.0748 1262.1954 1278.3823 1278.7827 1279.6228 1285.8554 1289.6976 1293.2333 1295.5739 1297.3880 1303.7776 1309.8111 1329.3652 1344.5662 1352.6070 1352.7508 1356.0837 1356.5485 1361.8235 1387.0098 1457.6534 1459.0839 1459.7218 1462.5162 1463.1218 1465.2359 1468.9801 1474.1008 1475.8865 1479.2204 1483.7848 1487.2106 1488.8113 1649.7617 1654.7518 2947.2165 2947.4944 2948.7683 2949.8988 2950.6344 2953.4764 2957.9569 2962.1566 2964.7450 2967.5461 2971.0384 2975.3203 2980.9831 2983.4906 2987.3746 2993.0355 3001.1122 3011.4698 3021.4788 3025.2690 3032.5766 3037.4367 3041.9963 3057.4387 3067.5601 3069.5076 3444.3087 3499.8469 3566.9979 2.8960 2.3177 4.5856 6.0067 4.4270 2.5562 2.1016 3.2196 1.6886 2.7704 3.5679 2.4058 2.5467 2.5447 1.9962 2.0847 3.5530 1.2349 1.1643 3.2335 2.8235 3.7107 3.2517 3.0844 3.6744 3.0274 3.2149 2.8986 2.8988 1.5418 2.1410 1.7421 3.9889 1.0599 1.0683 1.0788 1.1036 1.1520 1.2095 1.2710 4.2820 1.3026 1.9008 1.5777 1.8293 4.0582 1.5289 2.8602 3.5021 1.3525 2.4712 2.2625 2.8657 1.2593 2.6313 2.3794 2.0647 2.1628 2.5075 2.7701 2.5332 1.9365 1.6307 1.3155 1.4991 1.3679 1.3569 1.4035 1.3219 1.3476 1.2895 1.2399 1.0986 1.0437 1.2239 1.1500 1.2391 1.1438 1.1758 1.3569 1.3928 1.4642 1.5997 1.6998 1.6432 1.6267 1.3893 1.2178 1.0781 1.0743 1.0752 1.0699 1.0687 1.0702 1.0832 1.0833 1.0441 1.0861 1.0905 1.0941 1.0950 1.1644 5.7634 1.0587 1.0587 1.0588 1.0592 1.0593 1.0596 1.0597 1.0607 1.0619 1.0587 1.0364 1.0615 1.0961 1.0967 1.0980 1.0999 1.1021 1.1033 1.1002 1.0955 1.1006 1.0967 1.1038 1.1024 1.1006 1.0993 1.0453 1.0640 1.0965 0.0001 0.0004 0.0014 0.0032 0.0044 0.0054 0.0052 0.0093 0.0090 0.0178 0.0271 0.0223 0.0257 0.0274 0.0268 0.0290 0.0734 0.0316 0.0353 0.1008 0.1225 0.1791 0.2140 0.2329 0.3445 0.3162 0.4296 0.4098 0.4411 0.3190 0.4623 0.4768 1.1824 0.3234 0.3284 0.3366 0.3543 0.3887 0.4397 0.5133 1.8180 0.5900 0.8810 0.7921 0.9649 2.2995 0.8695 1.6591 2.1380 0.8343 1.5359 1.4301 1.8717 0.8297 1.7853 1.6257 1.4212 1.4921 1.7475 2.0550 1.9439 1.5897 1.3758 1.1162 1.3086 1.2005 1.2156 1.2755 1.2288 1.2649 1.2416 1.1946 1.0599 1.0168 1.1994 1.1332 1.2254 1.1344 1.1776 1.3716 1.4502 1.5596 1.7244 1.8327 1.7804 1.7637 1.5181 1.3803 1.3496 1.3475 1.3498 1.3484 1.3480 1.3537 1.3772 1.3870 1.3400 1.4002 1.4145 1.4258 1.4300 1.8672 9.2982 5.4183 5.4192 5.4245 5.4307 5.4340 5.4457 5.4627 5.4835 5.4994 5.4930 5.3903 5.5367 5.7386 5.7518 5.7732 5.8054 5.8482 5.8953 5.9176 5.9074 5.9636 5.9615 6.0183 6.0716 6.1021 6.1025 7.3064 7.6789 8.2198 0.0546 0.1325 0.0027 0.8525 0.4497 0.0327 0.0277 0.1345 0.0176 0.1736 0.0468 0.0396 0.1701 0.1504 0.0424 0.0741 0.5522 41.3500 0.0502 1.0292 14.8600 1.0307 1.3523 17.7439 9.0783 1.6233 6.9529 1.4738 8.6630 106.8013 40.6069 238.0385 32.9837 15.7262 1.4581 9.3805 0.9414 5.0457 0.3240 3.0105 16.7925 0.0798 4.8842 0.1232 6.2769 0.4779 0.5978 3.4784 9.9741 2.2458 195.3694 35.9253 0.1674 2.3465 0.4306 0.1401 0.0277 0.0657 0.7475 24.6800 12.6943 0.1046 4.8223 29.1862 0.2891 1.0403 0.9775 0.4405 4.7640 0.4914 4.9356 2.7983 2.0283 0.4241 2.7898 2.4358 6.0210 1.9933 2.2723 1.9653 0.0350 0.7046 0.8585 0.2871 0.1161 0.4166 4.5768 11.1878 1.8345 0.0063 0.8475 0.0518 0.3724 0.0862 0.4637 1.3790 11.7498 1.1766 1.4688 3.6106 42.9354 9.4348 271.1211 0.8089 0.0111 1.0813 0.3190 0.9611 3.4729 0.7517 40.6339 63.3824 207.1717 38.8997 69.2944 0.6466 1.3636 2.3769 2.0738 1.8897 1.2636 7.0346 6.4729 4.4358 26.6855 216.4137 115.5118 100.0709 56.1854 1.1369 11.5005 3.3226 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 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