Gaussian 09 GINC-KIMIK2031 CBGUSER 000287793 EM64L-G09RevD.01 9-Apr-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 214.15859999999992 0 1 AuxInfo=1/0/N:17,16,15,14,13,7,12,10,9,8,6,5,11,3,4,2,1/CRV:13.3,17.1/rA:42O1NNNCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s2;s3s8;s4s7;s1s2s4;s3;s12;s4;s13;s14;s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2094.inp" -scrdir="/scratch/" chk=000287793.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 000287793 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 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 5 8 11 6 9 12 10 11 14 6 7 18 19 20 10 21 22 9 23 24 25 26 27 28 13 29 30 15 31 32 16 33 34 17 35 36 37 38 39 40 41 42 1.2246 1.4953 1.4911 1.4262 1.4983 1.5004 1.5013 1.4895 1.4223 1.4892 1.5537 1.5441 1.1242 1.1115 1.1116 1.5344 1.1099 1.1061 1.5404 1.1154 1.1139 1.1112 1.1117 1.1134 1.1109 1.5382 1.1106 1.1126 1.5339 1.1089 1.1067 1.5273 1.1117 1.1188 1.527 1.1076 1.108 1.0993 1.0941 1.0962 1.0958 1.0958 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 9 10 10 11 2 2 2 6 6 7 3 3 3 5 5 19 5 5 5 10 10 21 2 2 2 9 9 23 3 3 3 8 8 25 4 4 4 7 7 27 1 1 2 3 3 3 13 13 29 12 12 12 15 15 31 4 4 4 16 16 33 13 13 13 17 17 35 14 14 14 37 37 38 15 15 15 40 40 41 2 2 2 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 8 11 11 9 12 12 11 14 14 6 7 18 7 18 18 5 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 2 4 4 13 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 17 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 112.6477 120.6003 116.2138 109.5963 111.1338 110.6753 116.2181 116.7384 116.7731 111.0727 112.4115 105.342 109.4076 108.7992 109.6827 109.3415 112.9763 108.1031 110.0612 109.1691 107.0904 112.6978 110.4376 109.4711 108.586 109.6274 105.7842 112.7176 109.1888 106.8906 109.9022 110.2038 107.7789 108.8224 108.3828 113.3384 109.1572 109.9605 107.0914 108.1359 111.4635 109.0366 110.4263 110.4349 107.3454 122.0097 121.9484 116.0137 109.2571 113.0915 108.2939 110.4492 109.1353 106.498 111.1239 109.3697 110.3474 110.3295 110.1269 105.3891 113.8805 107.5287 107.2754 110.8621 109.7776 107.2396 111.5613 110.041 109.9276 109.6762 109.5962 105.8795 111.0624 112.5493 110.8884 107.5609 106.9355 107.5927 111.1872 111.6829 111.5683 107.4349 107.3896 107.3466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 11 11 11 5 5 5 11 11 11 5 5 8 8 9 9 9 12 12 12 6 6 6 12 12 12 6 6 6 9 9 9 11 11 11 14 14 14 10 10 14 14 10 10 10 11 11 11 2 2 2 7 7 7 18 18 18 2 2 2 6 6 6 18 18 18 5 5 5 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 3 3 3 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 13 13 13 35 35 35 36 36 36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 6 7 18 6 7 18 9 23 24 9 23 24 1 4 1 4 5 19 20 5 19 20 8 25 26 8 25 26 13 29 30 13 29 30 7 27 28 7 27 28 1 2 1 2 16 33 34 16 33 34 3 19 20 3 19 20 3 19 20 10 21 22 10 21 22 10 21 22 4 27 28 4 27 28 4 27 28 3 25 26 3 25 26 3 25 26 15 31 32 15 31 32 15 31 32 17 35 36 17 35 36 17 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 51.2087 174.1721 -66.4255 -92.1917 30.7717 150.174 -51.4185 -173.8616 69.8074 93.6903 -28.7528 -145.0839 150.2511 -31.6452 8.0813 -173.815 62.4801 -60.4552 -178.7776 -174.8759 62.1888 -56.1336 -61.4869 179.9177 61.1877 175.5971 57.0017 -61.7283 76.3452 -47.1088 -164.8906 -161.6359 74.9101 -42.8716 56.3572 -65.203 176.4675 -159.5147 78.9251 -39.4044 163.6755 -14.4295 19.56 -158.5449 -64.2942 58.9538 174.0228 79.6331 -157.1189 -42.0499 -56.6898 67.9631 -174.7674 178.6334 -56.7137 60.5558 58.8214 -176.5257 -59.2562 13.468 -108.1703 135.7484 137.3616 15.7233 -100.358 -103.3706 134.9911 18.9098 -54.0204 68.1782 -173.25 68.6615 -169.14 -50.5682 -176.2128 -54.0143 64.5575 55.7964 173.9041 -68.8905 177.838 -64.0543 53.1511 -63.5248 54.5829 171.7884 175.2504 53.2032 -62.2893 -59.7443 178.2085 62.716 57.0111 -65.0361 179.4714 179.6447 57.672 -58.5627 -58.8677 179.1596 62.925 57.0568 -64.9159 178.8495 -58.7573 61.906 -177.5133 179.8287 -59.508 61.0727 61.5292 -177.8075 -57.2268 179.5552 -60.4496 59.6947 -58.262 61.7333 -178.1224 57.5711 177.5664 -62.2893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 11628 NPrTT= 57723 LenC2= 10237 LenP2D= 32777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.00D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00189 0.00269 0.00314 0.00398 0.00409 0.00446 0.00498 0.00533 0.00751 0.00791 0.01033 0.01061 0.01749 0.02366 0.03014 0.03432 0.03512 0.03524 0.04129 0.04190 0.04254 0.04364 0.04525 0.04600 0.04812 0.04841 0.04880 0.05166 0.05325 0.05419 0.05493 0.05510 0.05539 0.05565 0.05669 0.05721 0.06007 0.06038 0.06239 0.07777 0.07900 0.08222 0.08328 0.08368 0.08823 0.08907 0.09081 0.09135 0.09442 0.09454 0.09525 0.11438 0.11529 0.12159 0.12229 0.12608 0.12941 0.15143 0.15549 0.15719 0.15984 0.16000 0.16003 0.16076 0.16399 0.17751 0.17930 0.19556 0.20934 0.21881 0.22477 0.22709 0.23385 0.23784 0.25115 0.25602 0.26342 0.26967 0.27759 0.28176 0.28906 0.29003 0.29361 0.29570 0.29957 0.31195 0.31285 0.31717 0.31891 0.32181 0.32206 0.32245 0.32333 0.32370 0.32417 0.32428 0.32479 0.32505 0.32539 0.32573 0.32651 0.32802 0.32844 0.32854 0.32919 0.33038 0.33116 0.33737 0.33850 0.34075 0.34120 0.34126 0.34218 0.34451 0.34560 0.36008 0.38987 0.41789 0.82202 RFO step: Lambda=-7.59344245D-09. 1 2 0.00062428 0.00000030 0.00000108 0.00000106 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 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 2.41303 2.80050 2.78712 2.65296 2.79821 2.81010 2.80692 2.78372 2.64812 2.78935 2.92563 2.90787 2.10395 2.12162 2.08776 2.90422 2.09090 2.08901 2.90314 2.08205 2.09891 2.08964 2.11623 2.10283 2.08975 2.91539 2.12085 2.09355 2.92161 2.09298 2.09501 2.92069 2.09417 2.08307 2.91762 2.09660 2.09622 2.08558 2.08994 2.08973 2.08904 2.09095 2.09054 2.00500 2.20116 2.06953 1.91336 1.97487 1.96158 2.11359 2.07708 2.06429 1.91549 1.93154 1.89431 1.93286 1.87211 1.91619 1.94784 1.94257 1.90872 1.88924 1.88941 1.88422 1.92661 1.91591 1.90692 1.90137 1.92552 1.88707 1.93452 1.87532 1.91251 1.94192 1.89680 1.90245 1.92297 1.89569 1.94825 1.90469 1.90496 1.88648 1.91029 1.94584 1.88977 1.91987 1.92683 1.87082 2.12235 2.12514 2.03568 1.98279 1.94724 1.86947 1.90738 1.89119 1.86059 1.95964 1.89281 1.92945 1.91989 1.89633 1.86335 1.97978 1.88543 1.86763 1.92572 1.91034 1.89226 1.96731 1.90999 1.90718 1.91058 1.91031 1.85509 1.91986 1.95002 1.92510 1.89641 1.88876 1.88215 1.94544 1.93781 1.93670 1.88087 1.88199 1.87829 0.88538 3.02386 -1.15550 -2.39024 -0.25177 1.85206 -0.91386 -3.03902 1.17949 2.35096 0.22580 -1.83887 3.08616 -0.04872 -0.19392 2.95439 1.04296 -1.06981 3.13304 -3.03550 1.13492 -0.94542 -1.04820 -3.13363 1.07130 3.02272 0.93729 -1.14096 1.24010 -0.92545 -2.95541 -2.86423 1.25340 -0.77656 0.75061 -1.37744 2.85187 -2.64837 1.50676 -0.54711 2.92984 -0.21847 0.04380 -3.10452 -1.28604 0.85443 2.88864 1.60546 -2.53726 -0.50305 -0.94118 1.20235 -3.04262 -3.07887 -0.93534 1.10287 1.11357 -3.02608 -0.98787 0.76745 -1.32876 2.88785 2.89577 0.79956 -1.26702 -1.32330 2.86368 0.79710 -1.00986 1.13371 -3.08835 1.09508 -3.04454 -0.98341 -3.11919 -0.97562 1.08550 0.97342 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-0.00039 0.00031 0.00020 -0.00098 -0.00106 -0.00104 -0.00155 -0.00163 -0.00161 -0.00002 0.00000 0.00003 0.00002 0.00003 0.00007 0.00006 0.00008 0.00012 0.00019 0.00017 0.00016 0.00017 0.00015 0.00014 0.00016 0.00013 0.00013 -0.00001 -0.00002 0.00000 -0.00003 -0.00004 -0.00002 0.00004 0.00003 0.00005 0.00009 0.00004 0.00009 0.00009 0.00004 0.00008 0.00007 0.00002 0.00006 0.00009 0.00009 0.00011 0.00009 0.00009 0.00010 0.00012 0.00012 0.00013 -0.00003 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00009 -0.00008 -0.00005 0.00006 0.00007 0.00010 0.00003 0.00004 0.00006 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00003 -0.00002 -0.00003 2.41297 2.80046 2.78709 2.65294 2.79823 2.81010 2.80691 2.78370 2.64816 2.78934 2.92557 2.90788 2.10397 2.12164 2.08775 2.90424 2.09089 2.08900 2.90313 2.08205 2.09892 2.08963 2.11624 2.10285 2.08974 2.91539 2.12086 2.09354 2.92161 2.09297 2.09500 2.92073 2.09415 2.08307 2.91762 2.09660 2.09622 2.08557 2.08994 2.08972 2.08904 2.09095 2.09054 2.00501 2.20116 2.06947 1.91329 1.97481 1.96155 2.11358 2.07708 2.06416 1.91550 1.93151 1.89437 1.93285 1.87212 1.91615 1.94783 1.94255 1.90869 1.88929 1.88939 1.88424 1.92660 1.91588 1.90689 1.90141 1.92552 1.88711 1.93448 1.87533 1.91254 1.94193 1.89681 1.90242 1.92295 1.89566 1.94825 1.90469 1.90500 1.88650 1.91027 1.94583 1.88977 1.91988 1.92684 1.87083 2.12234 2.12514 2.03568 1.98276 1.94724 1.86945 1.90741 1.89121 1.86059 1.95964 1.89279 1.92945 1.91990 1.89634 1.86335 1.97975 1.88531 1.86774 1.92574 1.91034 1.89228 1.96731 1.90999 1.90717 1.91058 1.91031 1.85509 1.91977 1.95000 1.92511 1.89648 1.88878 1.88218 1.94544 1.93781 1.93670 1.88088 1.88200 1.87828 0.88536 3.02381 -1.15557 -2.39073 -0.25227 1.85153 -0.91387 -3.03903 1.17950 2.35138 0.22621 -1.83844 3.08667 -0.04810 -0.19388 2.95453 1.04303 -1.06980 3.13306 -3.03556 1.13480 -0.94552 -1.04831 -3.13371 1.07122 3.02276 0.93737 -1.14089 1.24032 -0.92524 -2.95520 -2.86418 1.25344 -0.77652 0.75071 -1.37734 2.85197 -2.64887 1.50626 -0.54761 2.92957 -0.21886 0.04411 -3.10432 -1.28702 0.85337 2.88760 1.60390 -2.53889 -0.50466 -0.94119 1.20235 -3.04258 -3.07885 -0.93531 1.10294 1.11364 -3.02600 -0.98775 0.76764 -1.32860 2.88801 2.89594 0.79971 -1.26687 -1.32314 2.86381 0.79723 -1.00986 1.13370 -3.08835 1.09505 -3.04457 -0.98343 -3.11915 -0.97559 1.08555 0.97352 3.05342 -1.17157 3.05916 -1.14413 0.91407 -1.12922 0.95069 3.00888 3.05222 0.92711 -1.11016 -1.04397 3.11410 1.07683 0.97698 -1.14814 3.09778 3.13229 1.00186 -1.02282 -1.04132 3.11143 1.08675 0.99266 -1.13777 3.12073 -1.07105 1.03670 3.13001 3.09425 -1.08119 1.01212 1.01331 3.12105 -1.06882 3.13009 -1.05589 1.03221 -1.02300 1.07421 -3.12088 1.00378 3.10099 -1.09409 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000004 0.003244 0.000624 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.061071e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 5 8 11 6 9 12 10 11 14 6 7 18 19 20 10 21 22 9 23 24 25 26 27 28 13 29 30 15 31 32 16 33 34 17 35 36 37 38 39 40 41 42 1.2769 1.482 1.4749 1.4039 1.4807 1.487 1.4854 1.4731 1.4013 1.4761 1.5482 1.5388 1.1134 1.1227 1.1048 1.5368 1.1065 1.1055 1.5363 1.1018 1.1107 1.1058 1.1199 1.1128 1.1058 1.5428 1.1223 1.1079 1.546 1.1076 1.1086 1.5456 1.1082 1.1023 1.5439 1.1095 1.1093 1.1036 1.1059 1.1058 1.1055 1.1065 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 6 6 9 10 10 11 2 2 2 6 6 7 3 3 3 5 5 19 5 5 5 10 10 21 2 2 2 9 9 23 3 3 3 8 8 25 4 4 4 7 7 27 1 1 2 3 3 3 13 13 29 12 12 12 15 15 31 4 4 4 16 16 33 13 13 13 17 17 35 14 14 14 37 37 38 15 15 15 40 40 41 2 2 2 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 8 11 11 9 12 12 11 14 14 6 7 18 7 18 18 5 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 2 4 4 13 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 17 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 114.8782 126.117 118.5751 109.6277 113.1516 112.39 121.0999 119.0079 118.2749 109.7498 110.669 108.536 110.7449 107.2641 109.7896 111.603 111.3008 109.3616 108.2454 108.255 107.958 110.3865 109.7738 109.2585 108.9404 110.3243 108.1213 110.8396 107.4481 109.5788 111.2637 108.6787 109.0023 110.1781 108.6152 111.6267 109.1309 109.1461 108.0872 109.4517 111.4882 108.2761 110.0003 110.3992 107.1903 121.6015 121.7616 116.6357 113.6055 111.5685 107.1127 109.2848 108.3572 106.6038 112.279 108.45 110.5492 110.0018 108.652 106.762 113.4329 108.027 107.0072 110.3356 109.4545 108.4186 112.7186 109.4343 109.2732 109.4679 109.453 106.2889 109.9998 111.7281 110.3003 108.6564 108.2183 107.8395 111.4656 111.0281 110.965 107.7659 107.8302 107.6178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 11 11 11 5 5 5 11 11 11 5 5 8 8 9 9 9 12 12 12 6 6 6 12 12 12 6 6 6 9 9 9 11 11 11 14 14 14 10 10 14 14 10 10 10 11 11 11 2 2 2 7 7 7 18 18 18 2 2 2 6 6 6 18 18 18 5 5 5 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 3 3 3 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 13 13 13 35 35 35 36 36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 6 7 18 6 7 18 9 23 24 9 23 24 1 4 1 4 5 19 20 5 19 20 8 25 26 8 25 26 13 29 30 13 29 30 7 27 28 7 27 28 1 2 1 2 16 33 34 16 33 34 3 19 20 3 19 20 3 19 20 10 21 22 10 21 22 10 21 22 4 27 28 4 27 28 4 27 28 3 25 26 3 25 26 3 25 26 15 31 32 15 31 32 15 31 32 17 35 36 17 35 36 17 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 50.7285 173.2543 -66.2052 -136.9509 -14.4251 106.1154 -52.3605 -174.1233 67.5796 134.7002 12.9374 -105.3597 176.824 -2.7913 -11.1107 169.274 59.7569 -61.2958 179.5097 -173.9212 65.0261 -54.1683 -60.0574 -179.5438 61.3812 173.1892 53.7029 -65.3722 71.0527 -53.0241 -169.3326 -164.1085 71.8148 -44.4938 43.0066 -78.9217 163.3998 -151.7404 86.3313 -31.3472 167.8677 -12.5177 2.5097 -177.8756 -73.6849 48.9553 165.5069 91.9858 -145.374 -28.8224 -53.9255 68.8898 -174.3291 -176.4063 -53.591 63.1901 63.803 -173.3817 -56.6006 43.9716 -76.1325 165.4615 165.9153 45.8112 -72.5948 -75.8192 164.0766 45.6706 -57.8604 64.9569 -176.9495 62.7436 -174.439 -56.3454 -178.7164 -55.899 62.1946 55.7731 174.9457 -67.1311 175.2717 -65.5557 52.3675 -64.7032 54.4693 172.3925 174.8739 53.1141 -63.6134 -59.8205 178.4197 61.6922 55.9697 -65.7901 177.4824 179.469 57.4049 -58.6008 -59.6607 178.2751 62.2695 56.8773 -65.1869 178.8075 -61.3613 59.4028 179.3394 177.2841 -61.9519 57.9847 58.057 178.821 -61.2424 179.3431 -60.4962 59.1437 -58.6117 61.549 -178.8111 57.5145 177.6752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.15859999999992 AuxInfo=1/0/N:17,16,15,14,13,7,12,10,9,8,6,5,11,3,4,2,1/CRV:13.3,17.1/rA:42O1NNNCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s2;s3s8;s4s7;s1s2s4;s3;s12;s4;s13;s14;s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320561 0.000000 4.531225 2.911124 0.000000 2.316411 2.415829 4.834621 0.000000 3.619546 1.495334 2.490165 2.896896 0.000000 4.229355 2.514115 1.498293 3.846613 1.553717 0.000000 4.110959 2.526037 3.847776 2.448694 1.544098 2.528368 0.000000 2.755303 1.491144 2.472978 3.763015 2.485304 2.898813 3.860851 0.000000 3.545363 2.523995 1.500436 4.536995 2.926279 2.450340 4.336568 1.540419 0.000000 3.601991 2.726309 4.948431 1.489544 2.562656 3.773473 1.534430 4.217085 5.036046 0.000000 1.224566 1.426179 3.975235 1.422301 2.537953 3.387215 2.903376 2.477148 3.356616 2.472572 0.000000 5.669250 4.338370 1.501256 6.035517 3.837060 2.473989 4.999528 3.817148 2.468945 6.201931 5.237572 0.000000 6.926323 5.272297 2.478493 6.935529 4.408466 3.098343 5.402296 4.918243 3.793636 6.799767 6.312604 1.538175 0.000000 2.785222 3.738083 6.237710 1.489187 4.381199 5.292351 3.805682 4.944695 5.771248 2.536226 2.479681 7.390690 8.363263 0.000000 8.170636 6.703646 3.845173 8.280911 5.892068 4.492350 6.815849 6.256813 4.968517 8.217794 7.655898 2.533636 1.533872 9.664104 0.000000 3.436414 4.320667 7.119116 2.528202 5.113354 6.286554 4.600091 5.454021 6.568347 3.134275 3.236816 8.411049 9.354694 1.527291 10.736625 0.000000 9.430901 7.767275 5.008299 9.307321 6.772211 5.483241 7.555014 7.428269 6.274305 9.040409 8.798193 3.894862 2.531012 10.727082 1.527003 11.765374 0.000000 4.404215 2.095097 2.718871 3.774512 1.124212 2.191724 2.194864 2.734652 3.309067 3.184621 3.366847 4.088548 4.401358 5.213562 5.933947 5.712036 6.658954 0.000000 3.964946 2.838617 2.186422 3.578227 2.198687 1.111495 2.745011 3.331300 2.747702 3.789901 3.248203 2.790838 3.624037 4.897538 4.805431 6.090666 5.899502 3.117413 0.000000 5.283459 3.464257 2.124993 4.593315 2.187220 1.111607 2.762919 3.900013 3.407177 4.227890 4.358020 2.667643 2.705960 6.038089 4.071685 7.034471 4.817391 2.509097 1.788098 0.000000 4.436109 3.185619 3.985400 2.749158 2.193845 2.507473 1.109891 4.421964 4.574555 2.161470 3.333256 4.875432 5.261689 3.990921 6.543291 5.058403 7.289277 3.016008 2.348608 2.593816 0.000000 5.131072 3.350901 4.374068 3.412826 2.178602 3.112066 1.106101 4.589679 5.080619 2.172129 3.908943 5.475842 5.590317 4.663782 7.006597 5.272335 7.538368 2.317350 3.538249 2.995653 1.767258 0.000000 2.345062 2.135621 3.445838 3.972010 3.439049 3.892888 4.652268 1.115370 2.187855 4.701926 2.563638 4.645248 5.874015 4.886070 7.125209 5.263359 8.371934 3.750711 4.130556 4.943732 5.199876 5.457922 0.000000 3.696466 2.104601 2.755036 4.482373 2.782058 3.344692 4.213888 1.113861 2.190599 4.649194 3.314558 4.116837 4.973482 5.690800 6.352383 6.003555 7.388608 2.558084 4.044412 4.158943 4.933928 4.715492 1.800955 0.000000 4.322049 3.466945 2.130154 5.571525 3.918857 3.408718 5.387823 2.175079 1.111162 6.083500 4.310463 2.672115 3.958527 6.748842 4.948227 7.457483 6.277099 4.102666 3.761661 4.235764 5.657994 6.063488 2.541347 2.483070 0.000000 3.191124 2.859626 2.192902 4.360346 3.374843 2.759628 4.552353 2.185857 1.111705 5.119664 3.226967 2.786022 4.264450 5.449463 5.274236 6.407412 6.677289 4.033453 2.590286 3.766555 4.588035 5.443692 2.483058 3.107725 1.787920 0.000000 3.888571 2.871128 5.331998 2.161494 2.890914 4.339723 2.187829 4.274202 5.350580 1.113390 2.823100 6.705467 7.261261 2.983665 8.742893 3.031818 9.521415 3.166750 4.572239 4.796864 3.087874 2.482250 4.701567 4.486466 6.309059 5.599915 0.000000 4.427990 3.815065 5.868323 2.128957 3.521273 4.569367 2.186100 5.305303 6.039785 1.110950 3.399655 7.021833 7.535113 2.659570 8.899929 3.257816 9.648778 4.128135 4.456154 4.868825 2.445345 2.549322 5.765795 5.756098 7.111914 6.036980 1.792032 0.000000 5.637441 4.640092 2.189778 5.962843 4.171366 2.681249 5.119131 4.290809 2.889952 6.265341 5.276577 1.110628 2.189335 7.225391 2.788381 8.391988 4.205071 4.668366 2.539374 2.895676 4.772966 5.705833 5.015635 4.817661 3.240138 2.770545 6.924230 6.985615 0.000000 5.993983 4.852364 2.130791 6.719292 4.614714 3.411011 5.908705 4.004990 2.564872 7.009640 5.747719 1.112613 2.173908 8.022303 2.746756 8.978237 4.172682 4.787016 3.712071 3.729262 5.867294 6.419780 4.668130 4.234421 2.289411 2.902990 7.438317 7.895612 1.781358 0.000000 7.177288 5.324916 2.663083 7.218226 4.480368 3.456949 5.587358 4.867059 3.946815 6.969737 6.529207 2.174161 1.108873 8.682673 2.182703 9.527494 2.779009 4.198716 4.228073 3.084055 5.651981 5.650489 5.850339 4.672199 3.975865 4.658176 7.269179 7.769725 3.100931 2.535146 0.000000 6.937426 5.189091 2.750420 6.581808 4.082047 2.797668 4.806402 5.151769 4.203564 6.283294 6.177238 2.185053 1.106661 8.013942 2.178455 9.039573 2.760683 4.117186 3.302275 2.057260 4.566083 4.882234 6.176788 5.249251 4.615645 4.615460 6.803801 6.905032 2.551538 3.097786 1.762272 0.000000 3.770233 4.521631 6.801331 2.109666 4.877822 5.684998 3.993737 5.816581 6.507925 2.767620 3.360235 7.860918 8.735939 1.111668 9.990824 2.185793 10.985551 5.745147 5.193013 6.288521 3.962300 4.756801 5.868368 6.566222 7.538793 6.138904 3.388889 2.441422 7.600742 8.587655 9.129354 8.269429 0.000000 2.430499 4.019705 6.342815 2.111657 4.853649 5.550764 4.520762 4.986844 5.678992 3.456328 2.607909 7.392088 8.514634 1.118849 9.731441 2.177351 10.903000 5.764825 5.020591 6.401087 4.588488 5.488408 4.748363 5.863305 6.589569 5.180314 3.950882 3.678192 7.134880 7.924976 8.903853 8.268007 1.795792 0.000000 8.165836 6.920852 4.170749 8.251910 6.135365 4.627289 6.929024 6.568276 5.197229 8.291603 7.702501 2.763081 2.178089 9.562808 1.107637 10.746423 2.167390 6.366096 4.682465 4.243397 6.493093 7.213331 7.382702 6.837924 5.276560 5.273158 8.937037 8.899130 2.555651 3.065415 3.100273 2.551331 9.813688 9.560035 0.000000 8.387424 7.033458 4.123543 8.779562 6.412923 5.060826 7.496255 6.359641 5.007617 8.829922 8.001003 2.768590 2.176900 10.143129 1.107986 11.171965 2.166624 6.420475 5.387528 4.827607 7.303297 7.754050 7.126760 6.413727 4.743975 5.330687 9.301424 9.591770 3.123493 2.515071 2.540733 3.095751 10.561063 10.131250 1.768072 0.000000 3.012068 3.991639 6.863442 2.799003 5.027409 6.240669 4.835403 4.913038 6.154658 3.502241 3.007718 8.207218 9.215481 2.178981 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6.036425 10.765342 7.931307 6.559666 8.742664 8.458179 7.198847 10.206979 10.186212 4.762616 3.536414 12.220676 2.203405 13.114893 1.105474 7.867301 6.867461 5.963386 8.777003 8.439992 9.348271 8.447929 7.116982 7.504925 10.385938 10.870885 4.931673 4.882596 3.834094 3.801546 12.513240 12.504865 2.530982 2.523734 13.006884 12.999167 14.171429 0.000000 10.107220 7.856581 5.298285 9.568572 6.762033 5.468637 7.373991 7.754651 6.653360 8.850302 9.173832 4.272802 2.844552 11.015085 2.198647 11.896229 1.106483 6.689426 5.812321 4.673341 7.432979 6.937181 8.737560 7.768707 6.829760 6.980181 9.023861 9.426666 4.455261 4.776363 3.198101 2.598746 11.220177 11.408456 2.543820 3.107629 11.889294 11.692467 12.946368 1.786852 0.000000 10.166198 7.934087 5.249559 9.879777 6.976802 5.804776 7.869656 7.568048 6.516209 9.242226 9.321981 4.270211 2.832903 11.355080 2.197684 12.086508 1.106267 6.697940 6.380979 5.153339 8.115615 7.508607 8.533071 7.367525 6.450334 7.059491 9.257038 9.966442 4.810118 4.440938 2.632728 3.131584 11.717429 11.726130 3.107407 2.549871 11.923529 11.890297 13.172597 1.787408 1.785805 0.000000 1.2945100 0.1765732 0.1605437 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= 212 213 213 213 213 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 11628 NPrTT= 57723 LenC2= 10152 LenP2D= 32354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.81D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 209 209 209 210 210 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -748.465980826744 -748.476270121049 -0.010289294305 -748.730325953836 -0.254055832787 -748.692222996239 0.038102957597 -748.835694720740 -0.143471724501 -748.855231243811 -0.019536523072 -748.855634878059 -0.000403634248 -748.855721932725 -0.000087054666 -748.855733613059 -0.000011680334 -748.855786632267 -0.000053019207 -748.855786797971 -0.000000165705 -748.855787138106 -0.000000340134 -748.855787267894 -0.000000129789 -748.855787309168 -0.000000041273 -748.855787311582 -0.000000002414 -748.855787311650 -0.000000000069 -748.855787311646 0.000000000004 -748.855787312 17 7.451691639212e+02 -4.337805877820e+03 1.546206398860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063499. IVT= 166474 IEndB= 166474 NGot= 939524096 MDV= 643857418 LenX= 643857418 LenY= 643808577 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.73859047e-01 1.21474571e+00 -7.43325642e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 7 7 7 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 0.021078790 -0.059125390 0.017609539 -0.001570998 0.000524772 0.014536157 0.001448418 -0.008300330 0.017879478 0.000111461 0.003821944 -0.013614213 -0.001592076 0.003283744 -0.008685766 -0.007072459 -0.002590247 -0.016641674 0.000447444 0.009500318 0.000857172 0.008651875 -0.005924457 -0.008287947 -0.002094339 0.003821948 -0.009276567 0.001401228 -0.002664488 0.003463384 -0.016257159 0.052547304 -0.013779002 0.001972986 0.003146594 -0.016728892 -0.000930953 -0.004266046 0.001726189 -0.008193582 -0.005609421 0.015384232 -0.000714846 0.000426823 0.001156523 0.002633820 -0.004334973 -0.005079065 -0.005952884 0.000398418 0.001390397 -0.000638689 -0.001761662 0.010452562 0.003134011 -0.003006065 0.003719885 0.004052831 -0.002062670 -0.000887753 0.001532378 -0.003233591 -0.000806918 0.000362787 -0.000293329 -0.001019556 -0.002575971 0.008708206 0.001034193 -0.001729643 -0.000001712 0.005042189 0.001275573 0.002932460 -0.000030506 0.001473426 0.001896316 0.003561217 -0.000882093 -0.000733927 0.000714955 -0.001676188 -0.003320019 -0.000321512 0.002459145 0.001152391 0.004391059 0.001779068 0.003031818 -0.000952297 0.000529399 -0.002615124 0.001330138 -0.001353678 0.000821300 0.002441912 -0.000723587 -0.001841400 -0.002100482 -0.001230539 0.007576091 -0.006103806 0.000741218 0.000395233 0.001127800 0.000633262 -0.000767567 -0.000958884 -0.002021607 -0.003306916 -0.001007509 -0.000017170 0.006929826 -0.003357576 0.005224122 -0.000001355 0.003718192 -0.006363873 -0.000325412 0.002664054 0.002866223 0.005978507 0.001920037 -0.000217128 -0.000807910 -0.006481339 0.059125390 0.009167277 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -748.868020470798 -748.868030239680 -0.000009768882 -748.868030211312 0.000000028367 -748.868030283308 -0.000000071996 -748.868030287886 -0.000000004578 -748.868030290894 -0.000000003009 -748.868030290944 -0.000000000049 -748.868030290972 -0.000000000028 -748.868030291 8 7.450372712998e+02 -4.306957600186e+03 1.530775449939e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063499. IVT= 166474 IEndB= 166474 NGot= 939524096 MDV= 643857418 LenX= 643857418 LenY= 643808577 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.703173 -14.009844 -14.009531 -13.988632 -9.999883 -9.942240 -9.937637 -9.920703 -9.919876 -9.916395 -9.915175 -9.914802 -9.908860 -9.892732 -9.888808 -9.882351 -9.878737 -0.935937 -0.859833 -0.842355 -0.818139 -0.726790 -0.715711 -0.682882 -0.675196 -0.652581 -0.616521 -0.600732 -0.571973 -0.559377 -0.544931 -0.517260 -0.512418 -0.476340 -0.462816 -0.444493 -0.429323 -0.418442 -0.412080 -0.408969 -0.396257 -0.392081 -0.384984 -0.381619 -0.364564 -0.362970 -0.357553 -0.350015 -0.337657 -0.335371 -0.330698 -0.325320 -0.319398 -0.310883 -0.306829 -0.303240 -0.302270 -0.294190 -0.290959 -0.285750 -0.280000 -0.276294 -0.192925 -0.186310 -0.179026 -0.164958 0.020517 0.071769 0.074306 0.079311 0.087514 0.090717 0.098531 0.102108 0.107803 0.111531 0.116585 0.125391 0.126043 0.132204 0.137052 0.141533 0.144578 0.148888 0.151126 0.156743 0.164671 0.168766 0.170699 0.175767 0.177329 0.181286 0.183823 0.188021 0.189934 0.192935 0.195830 0.198434 0.204138 0.209298 0.216456 0.219452 0.223783 0.232752 0.245245 0.246613 0.252356 0.259344 0.265370 0.269728 0.274194 0.276800 0.281741 0.294262 0.295199 0.303898 0.312519 0.318210 0.320569 0.328710 0.341785 0.349697 0.352213 0.364128 0.366827 0.368991 0.382392 0.388181 0.399189 0.401472 0.416077 0.419620 0.437582 0.439297 0.452248 0.457968 0.468730 0.478130 0.490720 0.493482 0.500585 0.522476 0.523402 0.534164 0.566167 0.567686 0.575927 0.602280 0.644564 0.679081 0.719297 0.737283 0.759230 0.774795 0.806500 0.820931 0.835284 0.842755 0.855214 0.867040 0.871991 0.898899 0.906820 0.909139 0.931669 0.944852 0.960277 0.980327 0.989012 0.997675 1.006952 1.013048 1.021435 1.035061 1.059632 1.072315 1.075708 1.082276 1.086499 1.092569 1.097695 1.105826 1.118600 1.125667 1.142066 1.155425 1.178328 1.180283 1.189573 1.191026 1.207308 1.243654 1.265078 1.276819 1.299643 1.335692 1.380796 1.431915 1.501160 1.528705 1.577565 1.586466 1.728161 22.400618 22.485163 22.519275 22.540151 22.557950 22.590548 22.597516 22.628954 22.637912 22.652418 22.665337 22.675325 22.687578 31.520322 31.544950 31.563388 41.594139 29.118091 22.046513 22.046347 22.048994 15.959746 15.958713 15.958412 15.956826 15.959209 15.958295 15.957703 15.957073 15.956131 15.958992 15.957642 15.957723 15.957269 2.223223 1.892982 1.964387 1.903556 1.538991 1.363999 1.461077 1.549853 1.483265 1.540563 1.503970 1.534127 1.478407 1.508778 1.352167 1.328153 1.159605 1.380516 1.225229 1.010894 1.234001 1.053867 1.071150 1.361708 1.304709 1.051521 1.071498 1.202273 1.220685 1.114238 1.470206 1.386611 1.406664 1.370228 1.248073 1.204438 1.283175 1.345601 1.207638 1.310957 1.312367 1.279002 1.328204 1.406750 1.255389 2.268667 2.090271 1.878446 1.662883 2.141385 1.094931 1.531586 1.172598 1.144426 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2.595628 2.702440 2.668800 2.701765 2.753433 2.705655 2.628731 2.743927 2.717825 2.963920 2.843604 2.744179 2.758090 2.916301 3.045393 2.965522 3.784376 3.693476 3.474324 3.604691 5.206370 57.396620 57.407401 57.413849 57.411133 57.410942 57.408783 57.403085 57.382804 57.381242 57.384891 57.385040 57.375773 57.390553 80.073190 80.072698 80.072408 105.844032 7.450372712998D+02 PT4253.900S Mon Apr 9 11:14:39 2018 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 O N N N 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 -0.269142 -0.181664 -0.082216 -0.148027 -0.075838 -0.403891 -0.460049 -0.417377 -0.371050 -0.398951 0.238740 -0.348319 -0.364321 -0.354120 -0.348973 -0.690570 -0.706105 0.235492 0.203816 0.211930 0.219588 0.214357 0.243801 0.218915 0.210049 0.213767 0.221817 0.214226 0.184412 0.202491 0.212933 0.191284 0.207539 0.250681 0.193468 0.195275 0.247319 0.221101 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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 1.13249 0.85925 0.96618 0.86291 1.22694 1.06526 1.09639 0.41692 0.28376 0.42502 1.15914 0.83115 0.81107 0.70808 0.95643 0.94816 1.18719 0.12132 0.10008 0.39897 1.15942 0.83084 0.83043 0.76727 0.89818 0.90111 1.20695 0.06180 0.03672 0.38626 1.15914 0.83116 0.81496 0.68775 0.96147 0.93500 1.19501 0.11986 0.04547 0.40524 1.17436 0.81408 0.73181 0.54744 0.86014 0.80088 0.92980 0.01274 0.01930 0.15941 1.17433 0.81411 0.73060 0.63782 0.87520 0.86396 0.89555 0.08888 0.11371 0.17682 1.17424 0.81417 0.72104 0.64723 0.86450 0.89780 0.91663 0.04367 0.18214 0.16947 1.17428 0.81418 0.73073 0.63913 0.88427 0.84757 0.91595 0.06841 0.13394 0.17190 1.17433 0.81416 0.73249 0.62230 0.87321 0.83450 0.92416 0.07639 0.10628 0.19863 1.17430 0.81425 0.73005 0.63930 0.88670 0.81478 0.93711 0.09519 0.10297 0.21258 1.17446 0.81446 0.78790 0.13192 0.84851 0.86401 0.79097 0.09911 0.04974 0.16591 1.17436 0.81417 0.73255 0.62445 0.79931 0.91803 0.90528 0.03058 0.14291 0.19307 1.17430 0.81421 0.72593 0.60946 0.85933 0.88656 0.91099 0.06056 0.13865 0.18758 1.17433 0.81428 0.73477 0.61803 0.75448 0.97717 0.89892 0.04504 0.19296 0.12706 1.17430 0.81429 0.72342 0.61073 0.85517 0.88894 0.90617 0.06884 0.13619 0.16617 1.17426 0.81439 0.72703 0.67690 0.89910 0.92379 0.88276 0.18268 0.23535 0.15900 1.17426 0.81436 0.72499 0.68504 0.89892 0.88891 0.91136 0.19448 0.17990 0.22112 0.51469 0.25340 0.50878 0.31191 0.51683 0.27872 0.51121 0.27083 0.51230 0.28106 0.50505 0.23777 0.51249 0.27912 0.51532 0.27591 0.50987 0.29926 0.51386 0.26955 0.51502 0.26562 0.51130 0.31769 0.51580 0.28274 0.51155 0.28034 0.51575 0.29471 0.51612 0.28536 0.50861 0.23153 0.51373 0.29371 0.51391 0.29191 0.50875 0.24506 0.51262 0.27616 0.50924 0.27626 0.51129 0.27175 0.51090 0.28093 0.51080 0.27709 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 O N N N 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 -0.335112 -0.221602 -0.078969 -0.155052 -0.049933 -0.370975 -0.430909 -0.380362 -0.356471 -0.407243 0.273014 -0.334700 -0.367577 -0.337035 -0.344239 -0.675258 -0.693350 0.231917 0.179306 0.204445 0.217952 0.206643 0.257179 0.208396 0.208768 0.190868 0.216588 0.219354 0.171014 0.201463 0.208105 0.189533 0.198518 0.259855 0.192555 0.194178 0.246187 0.211223 0.214494 0.216960 0.208167 0.212106 0.00000 -8.36613110e-01 1.47996748e+00 4.27327468e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1265 3.7617 0.1086 4.3225 -104.8591 -105.1582 -106.0843 13.8094 -1.8396 1.4911 0.5081 0.2090 -0.7171 13.8094 -1.8396 1.4911 33.4666 -9.5193 6.2593 -6.6379 25.9479 9.6593 12.6563 -6.6829 -1.5145 2.1177 -7720.3705 -1036.4298 -282.8104 150.8889 53.7635 63.9753 -1.9443 28.6404 -15.6743 -1549.5229 -1374.4504 -223.2753 16.6538 7.7579 -1.7822 0 -748.8680303 6.112E-9 9.167E-6 0.3777794,0.1553514,-0.5331308,10.2669284,-1.3677126,1.1086174 C01 [X(C13H25N3O1)] -0.8366131 1.4799675 0.0427327 @ -0.000020171 0.000031843 -0.000002372 -0.000002169 0.000012964 0.000007473 -0.000014586 -0.000006393 -0.000023812 0.000002852 0.000023202 -0.000001897 -0.000013388 -0.000032635 -0.000004577 0.000024329 0.000017268 0.000009004 -0.000001112 0.000020334 0.000009216 0.000007787 0.000007854 0.000008121 0.000008019 -0.000007356 0.000011225 0.000010553 -0.000007014 -0.000001466 0.000015643 -0.000040660 -0.000003321 -0.000005002 -0.000000013 0.000010753 0.000004954 0.000003573 -0.000003955 -0.000016932 -0.000008344 0.000009635 -0.000003190 -0.000001641 0.000003739 0.000007731 -0.000000001 -0.000021997 -0.000002888 -0.000000299 0.000001042 -0.000000678 0.000003397 -0.000005270 -0.000003678 -0.000000148 0.000003472 0.000000845 -0.000004146 -0.000005032 -0.000002782 -0.000001878 -0.000006025 0.000000866 -0.000005462 -0.000010289 0.000000200 -0.000001673 0.000005050 -0.000000204 -0.000004273 0.000000713 0.000000395 0.000004879 0.000006369 -0.000001061 0.000003930 0.000010769 -0.000000440 -0.000002667 -0.000007042 -0.000000814 -0.000000456 -0.000007675 0.000002505 0.000000769 0.000005375 0.000004328 -0.000000168 0.000005641 0.000000250 -0.000004606 0.000003383 -0.000000827 -0.000002114 -0.000002724 -0.000002285 0.000007244 -0.000010357 0.000002930 0.000002058 0.000002156 0.000001458 0.000002294 0.000002032 0.000000184 -0.000000656 0.000003911 -0.000002200 -0.000001800 0.000005437 -0.000000327 0.000001353 -0.000003676 -0.000003275 0.000000037 -0.000000568 0.000001673 -0.000002206 0.000000239 0.000000007 -0.000002232 -0.000003120 0.000000497 -0.000004159 0.000000419 214.15859999999992 AuxInfo=1/0/N:17,16,15,14,13,7,12,10,9,8,6,5,11,3,4,2,1/CRV:13.3,17.1/rA:42O1NNNCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s2;s3s8;s4s7;s1s2s4;s3;s12;s4;s13;s14;s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000287793 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C13H25N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.15859999999992 0 1 AuxInfo=1/0/N:17,16,15,14,13,7,12,10,9,8,6,5,11,3,4,2,1/CRV:13.3,17.1/rA:42O1NNNCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s2;s3s8;s4s7;s1s2s4;s3;s12;s4;s13;s14;s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2957.inp" -scrdir="/scratch/" chk=000287793-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000287793 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 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000123 0.000031 0.089289 0.026694 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.367168e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1282.2768590977 220 508 220 66 66 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 42 42 42 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 0 214.15859999999992 AuxInfo=1/0/N:17,16,15,14,13,7,12,10,9,8,6,5,11,3,4,2,1/CRV:13.3,17.1/rA:42O1NNNCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s2;s3s8;s4s7;s1s2s4;s3;s12;s4;s13;s14;s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340969 0.000000 4.965408 2.882508 0.000000 2.340520 2.387163 5.103539 0.000000 3.727991 1.481959 2.505493 2.906784 0.000000 4.703713 2.478632 1.480747 4.216680 1.548175 0.000000 4.150611 2.484726 3.857690 2.457577 1.538778 2.540146 0.000000 2.795659 1.474879 2.479411 3.732165 2.492085 2.887711 3.832526 0.000000 4.015935 2.479426 1.487044 4.799645 2.916607 2.425530 4.296288 1.536276 0.000000 3.671664 2.805057 5.011100 1.473084 2.525340 3.885224 1.536846 4.246356 5.138461 0.000000 1.276918 1.403885 4.252398 1.401324 2.572886 3.721307 2.886815 2.475257 3.650121 2.503239 0.000000 6.283645 4.307611 1.485360 6.460030 3.845606 2.475559 5.015305 3.816931 2.469877 6.317016 5.633658 0.000000 7.476103 5.299129 2.534093 7.310377 4.472612 3.132593 5.481432 4.982471 3.841135 6.875794 6.668843 1.542757 0.000000 2.781441 3.738643 6.528001 1.476061 4.382724 5.665863 3.788844 4.936983 6.081176 2.541172 2.470246 7.872637 8.771811 0.000000 8.819635 6.732612 3.898266 8.759167 5.971870 4.554160 6.921409 6.311024 5.008928 8.355352 8.083415 2.564933 1.546047 10.204544 0.000000 3.512481 4.550419 7.386880 2.526260 5.184263 6.630364 4.700179 5.607037 6.946879 3.242293 3.353003 8.816325 9.636940 1.545564 11.128717 0.000000 10.045269 7.845050 5.104843 9.753591 6.895985 5.573124 7.710978 7.535698 6.356330 9.158603 9.207567 3.945872 2.572501 11.216581 1.543939 12.072989 0.000000 4.289629 2.117741 2.758274 3.484381 1.113364 2.158593 2.183461 2.792599 3.339784 2.905370 3.187275 4.096278 4.471962 4.909404 6.017243 5.417821 6.792060 0.000000 4.679940 2.788058 2.158917 4.221018 2.178470 1.122715 2.713477 3.308759 2.711386 4.055686 3.781468 2.804770 3.644157 5.568216 4.859354 6.736834 5.968999 3.081057 0.000000 5.692914 3.419772 2.120824 4.896345 2.165406 1.104795 2.785639 3.884033 3.387343 4.253143 4.618959 2.682311 2.752290 6.344314 4.165685 7.251470 4.935514 2.439723 1.801644 0.000000 4.288285 2.872221 4.063392 2.718216 2.178091 2.671634 1.106456 4.181546 4.417859 2.165647 3.138482 5.044135 5.618580 3.901845 6.942494 5.085716 7.806941 3.086067 2.369490 2.981733 0.000000 5.214375 3.420648 4.237588 3.420183 2.170712 2.879665 1.105455 4.646417 4.976633 2.182684 3.940017 5.245226 5.396764 4.654265 6.809598 5.412137 7.391971 2.420455 3.197839 2.682331 1.790849 0.000000 2.272828 2.088936 3.443185 3.890151 3.409131 3.860592 4.565535 1.101775 2.191290 4.733518 2.496603 4.648397 5.933667 4.844394 7.174674 5.485222 8.472657 3.782512 4.079091 4.907032 4.806747 5.489331 0.000000 3.450056 2.122923 2.753883 4.240423 2.816543 3.331083 4.237962 1.110695 2.164886 4.570463 3.105120 4.085387 5.031559 5.437844 6.392118 5.844855 7.497931 2.660112 4.024523 4.142420 4.812584 4.891695 1.801240 0.000000 4.697982 3.425345 2.117515 5.762565 3.914241 3.380822 5.354697 2.167120 1.105792 6.150227 4.527114 2.658631 4.006989 6.990696 4.976979 7.758925 6.358255 4.151532 3.719559 4.217807 5.519631 5.988437 2.557314 2.450139 0.000000 3.959392 2.789657 2.166307 4.824776 3.331173 2.717438 4.454122 2.177785 1.119859 5.309834 3.709191 2.803090 4.292980 6.006059 5.306140 7.059601 6.734687 4.029472 2.519351 3.729438 4.299651 5.228965 2.480197 3.088252 1.801604 0.000000 4.072143 3.149051 5.270621 2.146893 2.813640 4.292684 2.184030 4.432220 5.462808 1.112771 2.969513 6.633632 7.070261 3.051100 8.594933 3.227015 9.305256 2.753335 4.712878 4.563711 3.090284 2.499802 4.969048 4.484617 6.382559 5.836059 0.000000 4.439108 3.837035 5.945378 2.101090 3.490571 4.698542 2.183933 5.300476 6.122879 1.105849 3.380500 7.168346 7.659277 2.623605 9.097268 3.328610 9.834830 3.897721 4.721379 4.944881 2.484402 2.542706 5.737033 5.671626 7.165639 6.188832 1.785647 0.000000 6.426238 4.608484 2.165989 6.581009 4.197434 2.717454 5.151627 4.273175 2.856075 6.503713 5.810097 1.122306 2.187085 7.934723 2.809431 9.031982 4.241649 4.691320 2.578765 2.965135 4.935094 5.435205 4.985291 4.778366 3.173526 2.734945 6.989715 7.255811 0.000000 6.578155 4.805219 2.098109 7.092855 4.602259 3.396622 5.902942 3.985193 2.566795 7.097053 6.105933 1.107858 2.164257 8.466692 2.758281 9.352782 4.205412 4.774742 3.726287 3.723288 5.968971 6.210270 4.670940 4.159101 2.273050 2.960544 7.361922 8.011825 1.788157 0.000000 7.567750 5.357936 2.725837 7.416777 4.529587 3.459667 5.649362 4.951950 4.018939 6.932357 6.757822 2.165249 1.107556 8.888613 2.188228 9.594136 2.823166 4.260818 4.226728 3.069161 5.990168 5.511410 5.942727 4.754646 4.070524 4.713752 6.952579 7.779015 3.094587 2.516101 0.000000 7.517532 5.264054 2.838738 7.015375 4.201426 2.874983 4.942177 5.257956 4.268562 6.408665 6.575886 2.193140 1.108630 8.470371 2.171557 9.369053 2.780492 4.246261 3.332239 2.162862 5.040671 4.697821 6.262951 5.372291 4.678629 4.632697 6.640690 7.081035 2.541382 3.092939 1.778755 0.000000 3.741187 4.445484 7.067023 2.102201 4.841569 6.031436 3.922416 5.756001 6.754974 2.721232 3.307299 8.335127 9.159902 1.108187 10.562099 2.192553 11.518553 5.437635 5.815672 6.600136 3.855711 4.666362 5.746776 6.313171 7.733041 6.590517 3.384855 2.349122 8.299160 9.024468 9.353914 8.742112 0.000000 2.355957 3.913826 6.690198 2.084625 4.830721 5.972398 4.447525 4.910642 6.020778 3.422667 2.533295 7.989773 9.042396 1.102311 10.418682 2.176859 11.540441 5.461129 5.760408 6.779450 4.404117 5.422275 4.592397 5.531868 6.864238 5.812854 3.999349 3.600219 7.981073 8.490644 9.216029 8.834588 1.793069 0.000000 8.925032 6.934414 4.202068 8.862140 6.215598 4.700740 7.039962 6.593241 5.202194 8.515189 8.214679 2.788162 2.182348 10.266476 1.109474 11.313033 2.180933 6.446565 4.745998 4.369682 6.884867 6.979713 7.391542 6.849912 5.253281 5.264472 8.888936 9.187834 2.568886 3.069129 3.101165 2.535233 10.551482 10.423294 0.000000 9.003943 7.035447 4.154080 9.209559 6.462088 5.099324 7.569208 6.386875 5.037808 8.934570 8.392407 2.795032 2.180114 10.642335 1.109274 11.526701 2.180590 6.471254 5.435350 4.890865 7.625878 7.559628 7.161754 6.407877 4.762185 5.377679 9.140092 9.752516 3.148123 2.527098 2.532631 3.088239 11.089564 10.781124 1.775332 0.000000 3.112639 4.329207 7.157336 2.804207 5.155982 6.607616 4.997850 5.148589 6.593378 3.662509 3.181082 8.617926 9.491880 2.184853 10.984409 1.103641 11.969661 5.283285 6.816383 7.303579 5.484041 5.761244 4.925369 5.270720 7.290142 6.801039 3.490331 4.033853 8.923784 9.041244 9.370409 9.343484 3.104146 2.502016 11.234849 11.285730 0.000000 4.261043 4.801801 7.496064 2.816898 5.147634 6.650777 4.526843 5.943668 7.260341 3.000552 3.821788 8.928419 9.587228 2.208499 11.107104 1.105947 11.930705 5.224919 6.865445 7.123580 5.060943 5.039648 6.005460 6.055674 8.100805 7.478446 2.717477 2.967590 9.207855 9.532215 9.480854 9.241052 2.570482 3.108575 11.347784 11.565928 1.795005 0.000000 4.255085 5.564787 8.423564 3.471354 6.242353 7.655444 5.681427 6.585880 7.918127 4.215729 4.289654 9.837454 10.694904 2.190338 12.173519 1.105836 13.136711 6.516443 7.684640 8.287548 5.963203 6.381501 6.359691 6.861478 8.716310 7.955591 4.255947 4.113406 10.002163 10.363904 10.680016 10.417112 2.523670 2.528238 12.320244 12.571077 1.789976 1.787546 0.000000 10.979722 8.829318 6.036425 10.765342 7.931307 6.559667 8.742664 8.458179 7.198848 10.206980 10.186212 4.762617 3.536415 12.220677 2.203406 13.114893 1.105474 7.867302 6.867461 5.963387 8.777003 8.439992 9.348270 8.447929 7.116982 7.504926 10.385939 10.870885 4.931674 4.882596 3.834094 3.801547 12.513240 12.504866 2.530983 2.523734 13.006885 12.999167 14.171429 0.000000 10.107220 7.856581 5.298284 9.568572 6.762033 5.468637 7.373992 7.754651 6.653360 8.850302 9.173832 4.272802 2.844552 11.015085 2.198648 11.896229 1.106483 6.689426 5.812321 4.673341 7.432979 6.937180 8.737559 7.768707 6.829760 6.980181 9.023862 9.426666 4.455262 4.776363 3.198100 2.598746 11.220177 11.408456 2.543821 3.107629 11.889294 11.692467 12.946368 1.786852 0.000000 10.166197 7.934086 5.249559 9.879777 6.976802 5.804776 7.869657 7.568047 6.516209 9.242227 9.321981 4.270211 2.832903 11.355080 2.197684 12.086507 1.106267 6.697940 6.380978 5.153340 8.115614 7.508607 8.533070 7.367525 6.450333 7.059492 9.257039 9.966442 4.810118 4.440938 2.632728 3.131584 11.717428 11.726130 3.107408 2.549871 11.923530 11.890297 13.172597 1.787409 1.785805 0.000000 C13H25N3O 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 0 214.15859999999992 AuxInfo=1/0/N:17,16,15,14,13,7,12,10,9,8,6,5,11,3,4,2,1/CRV:13.3,17.1/rA:42O1NNNCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s2;s3s8;s4s7;s1s2s4;s3;s12;s4;s13;s14;s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2945101 0.1765732 0.1605437 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= 11628 NPrTT= 57723 LenC2= 10152 LenP2D= 32354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.81D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 209 209 209 209 210 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -748.479967899848 -748.442462560698 0.037505339150 -748.723579515444 -0.281116954746 -748.673827479361 0.049752036082 -748.824570735592 -0.150743256231 -748.867630437411 -0.043059701819 -748.867992867362 -0.000362429951 -748.868133294063 -0.000140426701 -748.868145217614 -0.000011923551 -748.868024007567 0.000121210046 -748.868023309670 0.000000697897 -748.868024518251 -0.000001208581 -748.868024553434 -0.000000035183 -748.868024609874 -0.000000056440 -748.868024612576 -0.000000002702 -748.868024612608 -0.000000000032 -748.868024612646 -0.000000000038 -748.868024613 17 7.450373906328e+02 -4.306957747126e+03 1.530775472783e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063871. IVT= 166846 IEndB= 166846 NGot= 939524096 MDV= 643857046 LenX= 643857046 LenY= 643808205 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= 24310 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300909248. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 1.77D+02 4.62D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 3.43D+01 1.89D+00. 126 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 7.67D-02 2.00D-02. 126 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 1.88D-05 3.29D-04. 56 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 1.73D-09 5.25D-06. 4 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 1.04D-13 2.87D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 564 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.360 -1.456 155.656 -2.641 -0.135 122.334 276.196 4.993 274.178 -12.550 -1.495 214.781 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2987S Mon Apr 9 11:27:16 2018 -18.70317 -14.00984 -14.00952 -13.98863 -9.99988 -9.94224 -9.93764 -9.92070 -9.91987 -9.91640 -9.91518 -9.91480 -9.90886 -9.89273 -9.88881 -9.88235 -9.87873 -0.93594 -0.85983 -0.84235 -0.81814 -0.72679 -0.71571 -0.68288 -0.67520 -0.65258 -0.61652 -0.60073 -0.57197 -0.55938 -0.54493 -0.51726 -0.51242 -0.47634 -0.46282 -0.44449 -0.42932 -0.41844 -0.41208 -0.40897 -0.39626 -0.39208 -0.38498 -0.38162 -0.36456 -0.36297 -0.35755 -0.35001 -0.33766 -0.33537 -0.33070 -0.32532 -0.31940 -0.31088 -0.30683 -0.30324 -0.30227 -0.29419 -0.29096 -0.28575 -0.28000 -0.27629 -0.19292 -0.18631 -0.17903 -0.16496 0.02052 0.07177 0.07431 0.07931 0.08751 0.09072 0.09853 0.10211 0.10781 0.11153 0.11659 0.12539 0.12605 0.13220 0.13705 0.14153 0.14458 0.14889 0.15113 0.15674 0.16467 0.16877 0.17070 0.17577 0.17733 0.18129 0.18382 0.18802 0.18994 0.19293 0.19583 0.19843 0.20415 0.20930 0.21646 0.21945 0.22378 0.23275 0.24525 0.24661 0.25236 0.25934 0.26537 0.26974 0.27420 0.27680 0.28173 0.29426 0.29520 0.30391 0.31252 0.31822 0.32057 0.32871 0.34178 0.34971 0.35222 0.36413 0.36683 0.36899 0.38239 0.38819 0.39920 0.40147 0.41608 0.41962 0.43759 0.43930 0.45225 0.45797 0.46873 0.47814 0.49072 0.49348 0.50058 0.52249 0.52340 0.53416 0.56617 0.56768 0.57592 0.60230 0.64457 0.67909 0.71930 0.73728 0.75923 0.77480 0.80652 0.82095 0.83529 0.84276 0.85522 0.86705 0.87200 0.89890 0.90682 0.90915 0.93167 0.94485 0.96027 0.98032 0.98901 0.99767 1.00695 1.01304 1.02143 1.03506 1.05964 1.07232 1.07571 1.08228 1.08650 1.09257 1.09770 1.10583 1.11860 1.12566 1.14207 1.15543 1.17833 1.18028 1.18957 1.19102 1.20731 1.24364 1.26508 1.27682 1.29964 1.33569 1.38080 1.43191 1.50116 1.52870 1.57756 1.58647 1.72815 22.40062 22.48516 22.51928 22.54015 22.55795 22.59055 22.59752 22.62895 22.63792 22.65242 22.66534 22.67532 22.68758 31.52033 31.54495 31.56339 41.59414 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 O N N N 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 -0.335112 -0.221576 -0.078916 -0.155055 -0.050113 -0.370844 -0.430819 -0.380236 -0.356633 -0.407341 0.273046 -0.334783 -0.367560 -0.336945 -0.344301 -0.675270 -0.693323 0.231960 0.179290 0.204430 0.217927 0.206633 0.257168 0.208363 0.208785 0.190891 0.216609 0.219358 0.171041 0.201478 0.208110 0.189532 0.198493 0.259836 0.192574 0.194193 0.246180 0.211221 0.214491 0.216957 0.208162 0.212100 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 N N N C C C C C C C C C C C C C -0.335112 -0.221576 -0.078916 -0.155055 0.181847 0.012876 -0.006259 0.085295 0.043043 0.028626 0.273046 0.037735 0.030082 0.121383 0.042466 -0.003378 -0.056103 0.00000 -8.37473001e-01 -1.47996202e+00 2.10396489e-02 2.14360302e+02 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