Gaussian 09 GINC-KIMIK2064 CBGUSER 000201025 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.15589999999992 0 1 AuxInfo=1/0/N:13,14,15,16,7,8,11,12,4,5,9,10,3,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:14.3,16.1/rA:45O1NCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s2;s2;s9;s10;s7;s8;s11;s12;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13222.inp" -scrdir="/scratch/" chk=000201025.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000201025 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 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 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 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 (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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 6 9 10 4 5 6 17 7 18 19 8 20 21 13 22 23 14 24 25 11 26 27 12 28 29 15 30 31 16 32 33 34 35 36 37 38 39 40 41 42 43 44 45 1.2247 1.4019 1.4813 1.4894 1.5422 1.5392 1.5317 1.1192 1.5348 1.1076 1.1083 1.5349 1.106 1.1118 1.5263 1.1126 1.107 1.5269 1.107 1.109 1.5407 1.113 1.1134 1.5388 1.1184 1.1097 1.5244 1.1079 1.1082 1.5252 1.1062 1.1096 1.0958 1.0953 1.0964 1.0956 1.097 1.0956 1.097 1.0961 1.0964 1.0963 1.0972 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 4 4 4 5 5 6 3 3 3 7 7 18 3 3 3 8 8 20 1 1 2 4 4 4 13 13 22 5 5 5 14 14 24 2 2 2 11 11 26 2 2 2 12 12 28 9 9 9 15 15 30 10 10 10 16 16 32 7 7 7 34 34 35 8 8 8 37 37 38 11 11 11 40 40 41 12 12 12 43 43 44 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 9 10 10 5 6 17 6 17 17 7 18 19 18 19 19 8 20 21 20 21 21 2 3 3 13 22 23 22 23 23 14 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 124.5411 118.8129 116.6131 112.6814 108.9429 107.3749 109.102 107.9866 110.7512 113.9707 108.8204 109.0351 109.4628 109.4405 105.7881 111.9624 109.5979 109.405 110.0594 109.6477 105.9901 118.5845 122.6748 118.7343 111.6147 109.8421 110.0447 110.0949 109.8736 105.1756 111.4429 110.2062 109.6183 109.6816 109.5206 106.2335 111.333 109.8999 109.1723 110.2868 110.0562 105.9453 111.0488 108.5736 109.4521 109.6519 110.9207 107.0837 111.1263 109.8712 110.0643 110.1252 110.2086 105.2875 110.9505 110.4834 109.2854 110.1525 110.0185 105.8217 111.6744 111.8355 110.8769 107.6149 107.1908 107.416 111.7609 111.406 111.2174 107.3732 107.543 107.3121 110.9979 111.9246 111.8527 107.1608 107.13 107.5139 111.0384 111.528 111.9541 107.1192 107.4265 107.5331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 6 6 6 10 10 10 6 6 6 9 9 9 5 5 5 6 6 6 17 17 17 4 4 4 6 6 6 17 17 17 4 4 5 5 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 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 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 1 3 1 3 11 26 27 11 26 27 12 28 29 12 28 29 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 1 2 1 2 1 2 13 22 23 13 22 23 13 22 23 14 24 25 14 24 25 14 24 25 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 30 31 15 30 31 15 30 31 16 32 33 16 32 33 16 32 33 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 -177.8545 3.0414 -0.014 -179.1181 88.8629 -33.6328 -149.4299 -89.0207 148.4836 32.6865 98.5795 -22.0487 -138.6222 -83.41 155.9618 39.3882 -56.7798 65.6847 -179.3756 64.447 -173.0885 -58.1488 -175.5597 -53.0952 61.8445 -163.5127 -41.0905 74.7227 75.3512 -162.2267 -46.4134 -45.0903 77.3318 -166.855 -79.1461 99.9193 44.2417 -136.6929 162.9712 -17.9634 -172.1779 -49.7751 65.5595 65.7106 -171.8867 -56.5521 -49.8042 72.5985 -172.0669 179.8965 57.8827 -58.6965 57.7377 -64.2761 179.1448 -58.4783 179.5079 62.9288 61.6256 -59.0419 -178.9044 -60.632 178.7004 58.8379 -176.0135 63.319 -56.5435 -60.0522 60.0677 179.7412 62.2643 -177.6158 -57.9423 178.484 -61.3961 58.2773 -178.6245 59.2436 -56.2544 -56.3519 -178.4838 66.0182 60.1834 -61.9486 -177.4466 178.2929 55.8248 -60.2191 -61.7182 175.8137 59.7698 56.3464 -66.1217 177.8343 -179.6349 60.6844 -60.0414 -57.6506 -177.3313 61.9429 58.0786 -61.6021 177.6721 179.223 59.8321 -60.7106 -58.1171 -177.5079 61.9494 58.166 -61.2248 178.2325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 270 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 45 45 45 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= 11935 NPrTT= 58393 LenC2= 10961 LenP2D= 34580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.25D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00231 0.00252 0.00281 0.00297 0.00322 0.00370 0.00411 0.00423 0.00434 0.00449 0.00570 0.00723 0.00937 0.02595 0.03243 0.03476 0.03539 0.03553 0.03577 0.03614 0.03781 0.03950 0.04021 0.04218 0.04686 0.04742 0.04795 0.04818 0.04827 0.04850 0.04896 0.05296 0.05346 0.05485 0.05504 0.05521 0.05527 0.05532 0.05542 0.05553 0.05576 0.05786 0.08027 0.08226 0.08242 0.08310 0.08356 0.08895 0.09321 0.09563 0.11953 0.12070 0.12128 0.12153 0.12197 0.12529 0.12738 0.12981 0.15739 0.15981 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16024 0.16046 0.16840 0.18269 0.21177 0.21851 0.21879 0.21902 0.21960 0.22044 0.22291 0.22892 0.24268 0.24866 0.26109 0.27992 0.28468 0.28585 0.28618 0.28954 0.29080 0.29178 0.29731 0.29749 0.29905 0.29981 0.31094 0.31792 0.31850 0.32279 0.32355 0.32457 0.32513 0.32577 0.32648 0.32741 0.32775 0.32813 0.32836 0.32900 0.32912 0.33001 0.33028 0.33040 0.33418 0.33993 0.34018 0.34027 0.34086 0.34090 0.34110 0.34125 0.34160 0.34180 0.34183 0.34208 0.34271 0.35235 0.45067 0.77604 RFO step: Lambda=-1.01129068D-07. 1 2 3 0.00139009 0.00000139 0.00000000 0.00000096 0.00000023 0.00000023 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 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 2.41227 2.63385 2.79611 2.80357 2.95709 2.92718 2.91825 2.09461 2.92279 2.09754 2.09914 2.92001 2.09772 2.08877 2.91739 2.09003 2.09150 2.91728 2.09903 2.09323 2.92739 2.08630 2.09372 2.92264 2.08608 2.09338 2.91668 2.09287 2.09291 2.91691 2.09548 2.08955 2.09184 2.09216 2.08906 2.09150 2.09009 2.08943 2.08734 2.09090 2.09106 2.08785 2.08991 2.09168 2.18326 2.06065 2.03919 1.96180 1.91888 1.87070 1.92430 1.87548 1.91097 2.01404 1.88145 1.90951 1.90236 1.89380 1.85640 1.97658 1.89499 1.90049 1.91087 1.90012 1.87833 2.10357 2.11174 2.06740 1.95333 1.91271 1.91250 1.92134 1.90937 1.85182 1.96481 1.91234 1.89968 1.91078 1.90857 1.86496 1.98155 1.92275 1.88075 1.91676 1.90445 1.85270 1.96873 1.88122 1.89125 1.90581 1.92197 1.89306 1.95488 1.90426 1.90291 1.92019 1.92208 1.85680 1.95049 1.91391 1.88943 1.91661 1.92218 1.86927 1.93853 1.94280 1.94227 1.87758 1.87980 1.87991 1.93946 1.93223 1.94678 1.87927 1.88194 1.88150 1.93960 1.94144 1.94235 1.87921 1.87943 1.87887 1.94054 1.93630 1.94286 1.87984 1.88066 1.88094 -3.13437 0.04009 -0.00756 -3.11629 1.59304 -0.56488 -2.57884 -1.53393 2.59134 0.57737 1.59545 -0.50984 -2.55516 -1.55970 2.61819 0.57287 -1.02350 1.10694 3.11871 1.12717 -3.02558 -1.01380 -3.08032 -0.94988 1.06190 -2.91460 -0.78831 1.25207 1.22095 -2.93594 -0.89556 -0.86062 1.26568 -2.97713 -1.56586 1.54270 0.60664 -2.56798 2.66650 -0.50812 -3.06542 -0.92881 1.09650 1.09857 -3.04800 -1.02270 -0.91611 1.22050 -3.03737 3.12115 0.99050 -1.04310 1.00377 -1.12689 3.12270 -1.04531 3.10722 1.07362 1.06019 -1.03156 -3.12879 -1.07149 3.11994 1.02272 -3.09993 1.09151 -1.00572 -1.04787 1.03960 3.13472 1.08367 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-0.00029 -0.00035 -0.00029 -0.00029 -0.00024 -0.00018 -0.00018 -0.00039 -0.00034 -0.00033 -0.00022 -0.00020 -0.00023 -0.00026 -0.00024 -0.00027 -0.00017 -0.00015 -0.00019 -0.00035 -0.00032 -0.00039 -0.00021 -0.00019 -0.00026 -0.00031 -0.00029 -0.00036 -0.00060 -0.00059 -0.00066 -0.00083 -0.00083 -0.00089 -0.00069 -0.00068 -0.00075 -0.00021 -0.00022 -0.00022 -0.00022 -0.00024 -0.00023 -0.00009 -0.00011 -0.00011 0.00048 0.00044 0.00044 0.00050 0.00046 0.00045 0.00057 0.00053 0.00053 2.41233 2.63380 2.79609 2.80349 2.95719 2.92713 2.91839 2.09450 2.92269 2.09760 2.09918 2.91991 2.09776 2.08878 2.91736 2.09006 2.09151 2.91728 2.09908 2.09320 2.92728 2.08624 2.09372 2.92271 2.08599 2.09341 2.91665 2.09289 2.09294 2.91685 2.09553 2.08955 2.09192 2.09222 2.08912 2.09159 2.09016 2.08948 2.08737 2.09099 2.09113 2.08789 2.08998 2.09176 2.18341 2.06046 2.03924 1.96182 1.91886 1.87079 1.92429 1.87543 1.91092 2.01403 1.88167 1.90942 1.90246 1.89354 1.85644 1.97651 1.89488 1.90058 1.91074 1.90020 1.87848 2.10347 2.11189 2.06737 1.95328 1.91268 1.91247 1.92130 1.90940 1.85196 1.96479 1.91233 1.89961 1.91076 1.90864 1.86500 1.98158 1.92287 1.88072 1.91670 1.90442 1.85266 1.96873 1.88102 1.89126 1.90583 1.92208 1.89311 1.95482 1.90429 1.90283 1.92019 1.92212 1.85688 1.95054 1.91392 1.88935 1.91657 1.92215 1.86936 1.93851 1.94272 1.94229 1.87759 1.87985 1.87995 1.93949 1.93216 1.94673 1.87930 1.88196 1.88154 1.93952 1.94147 1.94230 1.87926 1.87949 1.87887 1.94048 1.93629 1.94282 1.87990 1.88068 1.88096 -3.13490 0.03881 -0.00724 -3.11671 1.59344 -0.56451 -2.57847 -1.53438 2.59085 0.57689 1.59411 -0.51107 -2.55636 -1.56025 2.61776 0.57246 -1.02565 1.10507 3.11697 1.12501 -3.02745 -1.01555 -3.08249 -0.95176 1.06014 -2.91359 -0.78759 1.25295 1.22198 -2.93521 -0.89466 -0.85951 1.26649 -2.97615 -1.56608 1.54323 0.60643 -2.56745 2.66621 -0.50767 -3.06484 -0.92834 1.09710 1.09880 -3.04788 -1.02245 -0.91585 1.22065 -3.03710 3.12070 0.99008 -1.04352 1.00360 -1.12702 3.12257 -1.04563 3.10693 1.07333 1.05984 -1.03185 -3.12908 -1.07173 3.11976 1.02253 -3.10032 1.09117 -1.00606 -1.04809 1.03940 3.13449 1.08341 -3.11228 -1.01719 3.12128 -1.07441 1.02067 3.09419 0.96392 -1.05730 -1.02769 3.12524 1.10401 0.99628 -1.13398 3.12798 3.11215 0.98264 -1.05126 -1.08010 3.07357 1.03968 0.99685 -1.13266 3.11663 3.13889 1.04524 -1.04980 -1.02315 -3.11680 1.07135 1.01825 -1.07540 3.11275 3.13408 1.04244 -1.05210 -1.02112 -3.11276 1.07589 1.03337 -1.05827 3.13038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000013 0.008481 0.001390 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.418421e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 3 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 6 9 10 4 5 6 17 7 18 19 8 20 21 13 22 23 14 24 25 11 26 27 12 28 29 15 30 31 16 32 33 34 35 36 37 38 39 40 41 42 43 44 45 1.2765 1.3938 1.4796 1.4836 1.5648 1.549 1.5443 1.1084 1.5467 1.11 1.1108 1.5452 1.1101 1.1053 1.5438 1.106 1.1068 1.5438 1.1108 1.1077 1.5491 1.104 1.108 1.5466 1.1039 1.1078 1.5434 1.1075 1.1075 1.5436 1.1089 1.1057 1.107 1.1071 1.1055 1.1068 1.106 1.1057 1.1046 1.1065 1.1065 1.1048 1.1059 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 9 4 4 4 5 5 6 3 3 3 7 7 18 3 3 3 8 8 20 1 1 2 4 4 4 13 13 22 5 5 5 14 14 24 2 2 2 11 11 26 2 2 2 12 12 28 9 9 9 15 15 30 10 10 10 16 16 32 7 7 7 34 34 35 8 8 8 37 37 38 11 11 11 40 40 41 12 12 12 43 43 44 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 9 10 10 5 6 17 6 17 17 7 18 19 18 19 19 8 20 21 20 21 21 2 3 3 13 22 23 22 23 23 14 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 125.0916 118.0665 116.8368 112.4028 109.944 107.183 110.2542 107.4569 109.4902 115.396 107.7993 109.4068 108.9974 108.5065 106.3637 113.2497 108.5751 108.89 109.4849 108.8686 107.6204 120.5255 120.9937 118.4535 111.9175 109.5903 109.5782 110.0847 109.399 106.1017 112.5751 109.5692 108.8436 109.4794 109.3529 106.8544 113.5344 110.1656 107.759 109.8221 109.117 106.1521 112.8001 107.7858 108.3608 109.1951 110.1207 108.4641 112.0065 109.1062 109.0284 110.0189 110.127 106.3865 111.7547 109.6591 108.2563 109.8134 110.133 107.1013 111.0696 111.3144 111.2841 107.5774 107.7045 107.7109 111.1227 110.7084 111.5423 107.674 107.8274 107.8021 111.1312 111.2364 111.2887 107.6709 107.6835 107.6512 111.185 110.9415 111.3176 107.7067 107.754 107.7697 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 10 6 6 6 10 10 10 6 6 6 9 9 9 5 5 5 6 6 6 17 17 17 4 4 4 6 6 6 17 17 17 4 4 5 5 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 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 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 1 3 1 3 11 26 27 11 26 27 12 28 29 12 28 29 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 1 2 1 2 1 2 13 22 23 13 22 23 13 22 23 14 24 25 14 24 25 14 24 25 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 30 31 15 30 31 15 30 31 16 32 33 16 32 33 16 32 33 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 -179.5862 2.2969 -0.4334 -178.5504 91.2742 -32.3652 -147.7568 -87.8879 148.4727 33.081 91.4125 -29.2118 -146.4002 -89.3644 150.0113 32.8229 -58.6423 63.4227 178.689 64.5821 -173.3529 -58.0866 -176.4891 -54.4241 60.8422 -166.9944 -45.1666 71.7385 69.9551 -168.2171 -51.312 -49.3098 72.5179 -170.5769 -89.7173 88.3905 34.758 -147.1342 152.7792 -29.113 -175.6356 -53.217 62.8246 62.9435 -174.6378 -58.5962 -52.489 69.9296 -174.0287 178.829 56.7512 -59.7654 57.5118 -64.566 178.9174 -59.8919 178.0304 61.5138 60.7445 -59.1041 -179.2665 -61.3918 178.7596 58.5973 -177.6127 62.5387 -57.6237 -60.0388 59.5647 179.6062 62.0897 -178.3068 -58.2653 178.8461 -61.5505 58.4911 177.3037 55.2469 -60.5568 -58.8698 179.0735 63.2698 57.1007 -64.956 179.2403 178.3471 56.3349 -60.1947 -61.8378 176.15 59.6203 57.1548 -64.8574 178.6129 179.8568 59.9007 -60.1363 -58.6096 -178.5657 61.3973 58.3467 -61.6093 178.3537 179.5422 59.7021 -60.3058 -58.5343 -178.3744 61.6177 59.1752 -60.6648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15589999999992 AuxInfo=1/0/N:13,14,15,16,7,8,11,12,4,5,9,10,3,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:14.3,16.1/rA:45O1NCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s2;s2;s9;s10;s7;s8;s11;s12;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.260087 0.000000 2.423086 2.525058 0.000000 3.143076 3.402989 1.542166 0.000000 2.881179 3.683592 1.539163 2.564738 0.000000 1.224684 1.401879 1.531692 2.501592 2.501621 0.000000 3.109482 4.198207 2.580105 1.534765 3.068302 3.066589 0.000000 3.572377 3.984793 2.547912 3.907400 1.534853 3.148706 4.570968 0.000000 3.641994 1.481329 2.981456 3.778697 4.252311 2.552353 4.953860 4.379313 0.000000 2.715401 1.489443 3.894781 4.669931 4.889491 2.489248 5.170593 5.081304 2.527747 0.000000 4.402265 2.495700 3.620050 4.764524 4.486782 3.372525 5.998915 4.077935 1.540675 3.332610 0.000000 3.517512 2.496564 4.700027 5.027838 5.889589 3.388792 5.371053 6.354295 3.271215 1.538828 4.426777 0.000000 4.429860 5.309338 3.921571 2.531969 4.525517 4.381458 1.526295 6.040535 5.929063 6.187243 7.133094 6.049863 0.000000 4.645099 5.426996 3.903487 5.078313 2.529998 4.495300 5.473283 1.526947 5.894868 6.398621 5.485116 7.701120 6.916596 0.000000 5.828925 3.841966 4.668245 5.614817 5.551918 4.717027 7.009056 5.109950 2.527969 4.665121 1.524440 5.530298 8.001959 6.447501 0.000000 4.599479 3.844350 6.121191 6.494079 7.191477 4.710887 6.687501 7.545582 4.599947 2.524398 5.539859 1.525190 7.315609 8.804646 6.613634 0.000000 3.305473 2.632514 1.119173 2.159083 2.164584 2.193938 3.513390 2.658103 2.498322 4.112591 2.907161 4.972779 4.688998 4.108913 3.722154 6.421585 0.000000 4.158016 4.296249 2.169582 1.107586 2.846886 3.457984 2.171413 4.132559 4.400849 5.653483 5.222909 6.040520 2.822461 5.176186 5.848102 7.531635 2.425792 0.000000 3.470288 3.193733 2.172905 1.108307 3.510808 2.712689 2.171663 4.701308 3.382732 4.380592 4.612029 4.468937 2.696668 6.000268 5.351738 5.961914 2.488051 1.767222 0.000000 3.849058 4.603069 2.175848 2.673875 1.106027 3.444924 3.142710 2.177980 4.994814 5.888401 5.233462 6.788236 4.417131 2.763303 6.101834 8.145853 2.611638 2.528924 3.720808 0.000000 2.500134 3.973698 2.177683 2.933286 1.111826 2.628464 2.870429 2.177038 4.855457 4.944855 5.211088 5.884613 4.361250 2.765114 6.420163 7.072732 3.080275 3.405485 3.896793 1.771144 0.000000 2.342300 3.777823 2.760872 2.180014 3.280762 2.654197 1.112561 4.652194 4.807820 4.489580 5.894262 4.651404 2.175827 5.576658 7.065937 5.849882 3.801448 3.091048 2.595667 3.674142 2.837714 0.000000 3.461085 4.848426 2.882697 2.178468 2.778956 3.555617 1.107032 4.291888 5.635074 5.846825 6.482198 6.232820 2.168844 4.915278 7.515200 7.508862 3.845947 2.487590 3.088570 2.638050 2.409077 1.762994 0.000000 4.288742 4.151459 2.784656 4.112391 2.180555 3.586082 5.073426 1.106961 4.156559 5.367928 3.630484 6.631916 6.453665 2.166904 4.394055 7.882713 2.429550 4.157427 4.786629 2.548695 3.098361 5.290985 4.900590 0.000000 3.130512 3.447414 2.782784 4.278301 2.174548 2.810740 4.897549 1.109001 3.998832 4.319437 3.616112 5.707833 6.403434 2.166363 4.843747 6.772950 2.930445 4.734435 4.920080 3.093435 2.528870 4.737141 4.766882 1.772461 0.000000 3.924921 2.134366 2.618102 3.115747 4.006519 2.732311 4.470546 4.363683 1.113012 3.410622 2.191250 3.933458 5.321659 5.881706 2.756354 5.375263 1.964237 3.555030 2.647563 4.539411 4.733426 4.563459 5.171553 4.039008 4.263275 0.000000 4.354691 2.125363 3.972531 4.538602 5.316785 3.392600 5.644657 5.483503 1.113361 2.615925 2.188553 2.932896 6.440146 6.993862 2.783411 4.134584 3.533859 5.180815 3.918831 6.047045 5.858037 5.435548 6.444176 5.253908 5.045854 1.777420 0.000000 2.292461 2.128474 4.081709 4.927103 4.786323 2.564327 5.161600 4.950007 3.426189 1.118387 4.046122 2.185485 6.272598 6.095389 5.490837 2.787392 4.517123 5.957363 4.840247 5.843088 4.614742 4.333768 5.697769 5.444380 4.103530 4.245620 3.692762 0.000000 3.642329 2.133232 4.592071 5.521445 5.520523 3.310102 6.169382 5.434522 2.658981 1.109687 3.036873 2.195197 7.218943 6.732992 4.270152 2.760311 4.596708 6.427107 5.220771 6.535166 5.681859 5.545086 6.807479 5.589737 4.574913 3.721971 2.577624 1.792027 0.000000 4.585885 2.748066 4.346443 5.566786 5.098957 3.764124 6.656194 4.542116 2.182118 3.088839 1.107942 4.294360 7.838053 5.847346 2.171111 5.153991 3.814768 6.141968 5.418513 5.964709 5.674616 6.387876 7.130929 4.239233 3.840332 3.107252 2.537789 3.717567 2.470201 0.000000 4.139558 2.728026 3.144700 4.485315 3.688505 3.150660 5.686201 3.061734 2.184785 3.750316 1.108195 5.009938 6.948457 4.420533 2.172364 6.167092 2.438137 4.862129 4.593719 4.417552 4.471629 5.646117 5.992979 2.562511 2.675052 2.571234 3.107225 4.220356 3.611626 1.761559 0.000000 4.217451 2.728302 4.877133 5.080971 6.228505 3.800001 5.639412 6.706244 2.991002 2.186976 4.249782 1.106151 6.183956 8.142207 5.098660 2.170771 4.950709 5.989066 4.336490 7.041188 6.390794 5.096070 6.583728 6.818217 6.149681 3.540463 2.344330 3.107949 2.582821 4.246330 4.999212 0.000000 3.155976 2.745492 4.449153 4.507331 5.622968 3.208801 4.600501 6.332044 3.710411 2.174157 5.016985 1.109563 5.148964 7.630655 6.157655 2.171626 4.918958 5.559027 3.962956 6.447964 5.497424 3.824663 5.500731 6.712500 5.805714 4.130638 3.551855 2.510029 3.104487 5.050695 5.453385 1.767473 0.000000 4.584877 5.129317 4.209397 2.814882 5.111299 4.455033 2.183033 6.561851 5.671499 5.893382 7.017192 5.513915 1.095756 7.595492 7.829455 6.749873 4.869332 3.238238 2.526709 5.139001 5.023701 2.536951 3.091874 6.902284 6.806804 5.080705 6.004678 6.106921 6.917610 7.697813 7.004632 5.533923 4.593111 0.000000 5.249103 5.952079 4.277682 2.796815 4.798334 5.038805 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0.27445 0.51588 0.27714 0.51500 0.26476 0.51528 0.27452 0.51392 0.26500 0.51573 0.26756 0.51363 0.26024 0.51449 0.27177 0.51436 0.27277 0.51435 0.26347 0.51352 0.26428 0.51513 0.27640 -1.6550 2.0043 2.3610 3.5114 -97.4525 -103.5055 -105.5048 -0.0875 1.4852 -1.1895 4.7018 -1.3512 -3.3505 -0.0875 1.4852 -1.1895 -11.7442 10.7540 -9.9909 -7.7950 0.8201 -3.7116 -4.3257 7.5560 -5.1654 0.4602 -3459.3613 -2508.1033 -1046.4478 -26.2893 -64.7489 -2.2892 30.7955 -63.3177 18.9450 -997.8868 -748.8507 -612.0638 14.0017 -28.0121 2.6656 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999992 AuxInfo=1/0/N:13,14,15,16,7,8,11,12,4,5,9,10,3,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:14.3,16.1/rA:45O1NCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s2;s2;s9;s10;s7;s8;s11;s12;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319368 0.000000 2.458553 2.525542 0.000000 3.290525 3.329150 1.564825 0.000000 2.862195 3.760011 1.548997 2.587595 0.000000 1.276516 1.393776 1.544274 2.545980 2.537790 0.000000 3.322497 4.134670 2.629990 1.546673 3.140782 3.147675 0.000000 3.423639 4.133055 2.583923 3.962695 1.545202 3.155916 4.646061 0.000000 3.702087 1.479637 2.984227 3.597357 4.372086 2.550115 4.770816 4.686767 0.000000 2.748182 1.483588 3.886651 4.614942 4.948165 2.467675 5.121267 5.177234 2.524358 0.000000 4.532563 2.533681 3.686589 4.647712 4.758187 3.434616 5.947744 4.593355 1.549107 3.360445 0.000000 3.442497 2.524145 4.679981 4.946472 5.854501 3.336493 5.162510 6.378361 3.361783 1.546594 4.530913 0.000000 4.727438 5.265407 3.986696 2.560886 4.589109 4.509205 1.543815 6.117543 5.697506 6.176882 6.993548 5.907010 0.000000 4.540635 5.616325 3.958879 5.144902 2.569501 4.550088 5.574351 1.543758 6.229926 6.555188 6.066739 7.735259 7.003942 0.000000 5.984258 3.892961 4.796767 5.500291 5.900499 4.811843 6.924969 5.768410 2.563940 4.681757 1.543443 5.634913 7.774264 7.188343 0.000000 4.554177 3.886016 6.125507 6.458902 7.185492 4.688855 6.551759 7.569109 4.688721 2.558151 5.639271 1.543563 7.251832 8.846979 6.699076 0.000000 3.306813 2.646315 1.108421 2.168431 2.158266 2.180730 3.543765 2.717275 2.564412 4.108443 2.943896 5.046684 4.728827 4.169439 3.877981 6.494633 0.000000 4.271330 4.236698 2.177753 1.109973 2.834766 3.490146 2.177599 4.174941 4.246252 5.607115 5.099347 5.997670 2.820787 5.213171 5.738336 7.524491 2.432293 0.000000 3.663198 3.084349 2.199484 1.110818 3.538434 2.766206 2.171817 4.764987 3.089644 4.305886 4.342039 4.439185 2.729796 6.074303 5.045678 5.973132 2.500354 1.777836 0.000000 3.884667 4.637761 2.174193 2.701584 1.110065 3.482940 3.260424 2.182700 5.032407 5.922035 5.392866 6.749005 4.502302 2.795574 6.337507 8.140611 2.559790 2.505534 3.736038 0.000000 2.517647 4.068070 2.174802 2.916274 1.105328 2.694293 2.901713 2.171198 4.963009 5.039932 5.516674 5.799134 4.390307 2.802975 6.768275 7.037524 3.067281 3.343385 3.899855 1.787969 0.000000 2.634055 3.720904 2.832130 2.182323 3.410852 2.765226 1.105994 4.771577 4.630042 4.443302 5.882000 4.362740 2.186160 5.743683 7.005184 5.652945 3.844406 3.091572 2.568131 3.840359 2.967028 0.000000 3.568304 4.788389 2.905226 2.182747 2.827562 3.592528 1.106774 4.336335 5.504611 5.786916 6.514759 5.983093 2.177925 4.990190 7.546371 7.321461 3.863141 2.498319 3.087956 2.778235 2.388975 1.768377 0.000000 4.124473 4.244381 2.807462 4.181721 2.184308 3.546317 5.163755 1.110760 4.447855 5.397781 4.075201 6.675524 6.549138 2.181881 5.056458 7.907507 2.479663 4.236354 4.853543 2.546072 3.090581 5.400805 4.978422 0.000000 2.892654 3.653927 2.818554 4.320234 2.172618 2.803746 4.930835 1.107689 4.410527 4.455684 4.290557 5.745665 6.456088 2.177959 5.633677 6.801007 3.022309 4.770873 4.985605 3.091192 2.501315 4.810104 4.748466 1.781638 0.000000 3.977336 2.129431 2.619421 2.885818 4.093403 2.731589 4.219808 4.656159 1.104022 3.400906 2.185976 4.012837 5.008492 6.175660 2.801582 5.457403 2.101047 3.365661 2.288667 4.543020 4.770267 4.314935 4.980362 4.368922 4.634907 0.000000 4.381525 2.101651 3.956169 4.314711 5.401163 3.362707 5.365208 5.771620 1.107950 2.590733 2.179789 3.035464 6.096022 7.312640 2.778110 4.231827 3.615268 4.996846 3.585503 6.055184 5.910963 5.137351 6.221094 5.551519 5.434174 1.768327 0.000000 2.349044 2.102418 4.070334 4.965375 4.824215 2.548348 5.283422 4.909949 3.383194 1.103904 4.009948 2.175598 6.474787 6.136434 5.453377 2.808893 4.447650 5.977782 4.879202 5.883784 4.747290 4.506522 5.779974 5.300830 4.045989 4.212942 3.638322 0.000000 3.725624 2.112716 4.595249 5.417309 5.664134 3.311138 6.097760 5.680360 2.601561 1.107767 3.035768 2.190394 7.131983 7.074059 4.225272 2.787195 4.581033 6.327769 5.032912 6.622844 5.888058 5.494160 6.770552 5.732449 4.916336 3.654337 2.466142 1.794532 0.000000 4.673249 2.753012 4.372540 5.449311 5.333558 3.781695 6.614197 4.984536 2.179315 3.095615 1.107500 4.381147 7.726944 6.395573 2.186116 5.239197 3.789335 6.017246 5.164270 6.101273 5.975749 6.388462 7.164487 4.561996 4.453078 3.094044 2.537073 3.636224 2.479803 0.000000 4.322370 2.791991 3.227077 4.411906 4.020396 3.255035 5.736126 3.654511 2.178321 3.819602 1.107522 5.123346 6.908887 5.075029 2.187518 6.288344 2.393259 4.751762 4.367467 4.614983 4.870742 5.763866 6.131748 3.025964 3.458228 2.532979 3.090436 4.236654 3.680053 1.773482 0.000000 4.144084 2.756885 4.855158 4.908354 6.207326 3.744679 5.276460 6.823266 3.114397 2.185290 4.395898 1.108880 5.819487 8.260469 5.248160 2.184614 5.074915 5.878265 4.182267 6.993624 6.285164 4.631290 6.218670 6.986969 6.309149 3.640324 2.497400 3.091919 2.557872 4.390413 5.137368 0.000000 2.991199 2.763338 4.401738 4.474005 5.481639 3.119766 4.393347 6.203293 3.807022 2.164738 5.109892 1.105745 5.089885 7.477446 6.276182 2.186370 4.985096 5.565796 4.073449 6.335998 5.264708 3.489881 5.194182 6.641810 5.651489 4.236169 3.674737 2.484255 3.088663 5.107798 5.543384 1.781406 0.000000 4.944402 5.082104 4.278723 2.832496 5.184138 4.606402 2.199417 6.653974 5.381936 5.897053 6.785646 5.430888 1.106952 7.700954 7.467022 6.753306 4.903425 3.216031 2.543585 5.209982 5.082287 2.551109 3.105610 6.996033 6.891847 4.703134 5.591376 6.346983 6.795454 7.505685 6.874932 5.177628 4.678663 0.000000 5.502507 5.907632 4.318464 2.823337 4.809977 5.144376 2.202641 6.337995 6.145112 6.969349 7.331993 6.810128 1.107125 7.145063 7.965317 8.212043 4.905162 2.631312 3.061185 4.469540 4.762723 3.113750 2.552339 6.661047 6.841411 5.311863 6.598240 7.311052 7.865313 8.169771 7.174922 6.643265 6.068743 1.786415 0.000000 5.161919 6.017952 4.819347 3.526815 5.235482 5.190446 2.201014 6.758752 6.610015 6.774334 7.933401 6.380720 1.105482 7.506258 8.791868 7.598265 5.667195 3.823987 3.761542 5.169729 4.826648 2.535781 2.519492 7.314793 7.055592 6.005984 6.977093 6.959817 7.790250 8.598467 7.841143 6.390088 5.444812 1.786538 1.786750 0.000000 5.276904 6.262353 4.277304 5.244504 2.839117 5.167490 5.689504 2.199902 6.730565 7.340060 6.586345 8.460019 6.995183 1.106772 7.558538 9.663620 4.417191 5.082844 6.229799 2.611261 3.179380 6.053482 5.011900 2.549575 3.106476 6.507097 7.829424 7.020416 7.879074 7.054980 5.564962 8.894793 8.156661 7.764143 6.967995 7.509734 0.000000 4.374108 5.868505 4.279727 5.353038 2.828723 4.681005 5.478155 2.194091 6.696607 6.666855 6.711705 7.737251 6.908234 1.106030 7.946953 8.770350 4.737608 5.535730 6.329082 3.148017 2.610191 5.530234 4.785423 3.105963 2.536004 6.680963 7.736868 6.117199 7.294959 6.973747 5.802035 8.363056 7.363855 7.668742 7.142170 7.258512 1.786487 0.000000 5.218519 6.138004 4.781287 6.086640 3.534787 5.225092 6.603852 2.204363 6.697771 6.972067 6.301742 8.268620 8.056924 1.105676 7.386381 9.285540 4.842639 6.169435 6.948055 3.815906 3.814118 6.714097 6.068730 2.530702 2.528658 6.760000 7.771829 6.500128 7.356776 6.504555 5.272545 8.826778 8.119651 8.709854 8.210882 8.577893 1.787948 1.787060 0.000000 6.688150 4.720790 5.517715 6.367704 6.432897 5.568726 7.812770 6.057334 3.527728 5.434078 2.198067 6.515248 8.734063 7.364397 1.104572 7.482133 4.544162 6.537977 6.020424 6.848707 7.346561 7.907630 8.346571 5.231214 5.917748 3.815813 3.796602 6.091631 4.869967 2.532484 2.532498 6.209638 7.195374 8.489984 8.887257 9.752694 7.730663 8.201395 7.407312 0.000000 6.201459 4.225295 4.617880 5.105714 5.730619 4.953097 6.602422 5.768729 2.831043 5.246585 2.200823 6.089035 7.328940 7.163163 1.106458 7.297830 3.622214 5.157354 4.642975 5.986475 6.665603 6.848361 7.215572 5.004727 5.838084 2.617175 3.137747 6.042333 4.976371 3.112890 2.555825 5.618498 6.591908 7.038765 7.382288 8.393044 7.379580 7.960474 7.459268 1.785022 0.000000 6.453033 4.200426 5.486472 6.032463 6.724154 5.317209 7.384841 6.696579 2.833740 4.742423 2.201547 5.475951 8.111949 8.158086 1.106544 6.410152 4.671363 6.351716 5.406437 7.203121 7.516962 7.386778 8.118658 6.064601 6.480832 3.169340 2.593036 5.634723 4.161921 2.553641 3.114399 4.941600 6.228752 7.662579 8.361035 9.111313 8.566597 8.856265 8.380623 1.785234 1.786388 0.000000 5.282455 4.713017 6.814998 6.930148 7.916338 5.448510 6.874052 8.442087 5.444892 3.523438 6.523664 2.199056 7.366458 9.713549 7.488101 1.104840 7.238498 7.992554 6.369840 8.818888 7.709709 5.957528 7.697818 8.810260 7.729254 6.094342 4.884364 3.815489 3.808894 6.204697 7.211859 2.530605 2.537979 6.772037 8.357984 7.617393 10.489943 9.589634 10.217086 8.330235 8.014089 7.115788 0.000000 4.385736 4.208894 6.306136 6.777872 7.165763 4.790699 6.745623 7.448206 5.241304 2.818445 6.082226 2.196802 7.570525 8.601326 7.287862 1.105931 6.772405 7.869510 6.457738 8.179839 6.897397 5.767618 7.384638 7.898275 6.594582 6.043544 4.971738 2.617964 3.136442 5.598998 6.590800 3.109219 2.544359 7.207750 8.568591 7.826611 9.486177 8.420741 8.991915 7.998130 7.924755 7.115661 1.785220 0.000000 5.240959 4.202042 6.630792 7.075915 7.734610 5.218824 7.357903 7.968204 4.758253 2.829377 5.487855 2.202265 8.088076 9.286419 6.415739 1.106870 6.837085 8.096984 6.531386 8.699530 7.705520 6.528932 8.143667 8.185673 7.161208 5.640680 4.174069 3.194912 2.604030 4.941969 6.245376 2.553374 3.113641 7.550997 8.992977 8.521587 10.125038 9.304600 9.629709 7.114362 7.129728 6.013071 1.786517 1.787577 0.000000 0.4305720 0.3165571 0.2594053 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= 212 212 212 212 212 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 11935 NPrTT= 58393 LenC2= 10940 LenP2D= 34397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.24D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 213 213 213 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -679.435850704831 -679.480205554417 -0.044354849586 -679.777455126302 -0.297249571885 -678.575785654083 1.201669472220 -679.806716653834 -1.230930999751 -679.935876840397 -0.129160186563 -679.937333938280 -0.001457097882 -679.937698648739 -0.000364710459 -679.937713998188 -0.000015349449 -679.937756631194 -0.000042633006 -679.937756872281 -0.000000241086 -679.937756970207 -0.000000097926 -679.937757225626 -0.000000255419 -679.937757247070 -0.000000021444 -679.937757248664 -0.000000001595 -679.937757248699 -0.000000000035 -679.937757248699 0.000000000000 -679.937757249 17 6.767316906837e+02 -4.003553915594e+03 1.435131455098e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339704. IVT= 163828 IEndB= 163828 NGot= 402653184 MDV= 117565101 LenX= 117565101 LenY= 117517136 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.51112072e-01 7.88548765e-01 9.28872933e-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 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 0.018255439 -0.039112787 -0.057338462 -0.004129267 0.003320688 0.005257250 -0.000563301 0.008543105 0.005546843 -0.000394244 -0.001714890 0.004197758 0.001345364 -0.003081907 -0.002346244 -0.025516735 0.037201558 0.044331053 -0.002414460 -0.002118550 -0.007534503 -0.000961009 -0.000784670 -0.001781849 0.003315664 -0.004100572 -0.002186358 0.009204674 -0.001016704 -0.002354948 0.000346090 0.000819588 -0.002298797 0.003508291 -0.002827279 0.000871885 0.002276199 -0.004405797 -0.001634927 0.000671494 0.004089799 -0.003955676 -0.000962544 0.007516713 0.001150842 -0.004193459 -0.004952533 -0.001021601 0.002576938 -0.005298519 -0.006132183 0.001621535 0.000683395 0.000488333 -0.001428767 -0.001817686 0.000516612 0.001256079 0.001640117 0.002579804 -0.002246647 0.002674323 0.002041057 0.002251503 0.000799899 0.004351036 0.000695525 0.000454543 0.001133998 0.000066202 0.000577085 0.002311330 0.000062193 -0.000716506 -0.000105912 -0.003826271 0.001632124 -0.003527786 0.003043046 0.000641053 -0.002348201 -0.001482333 0.001403540 0.009214758 0.000117543 -0.000441435 0.002594456 -0.000987655 -0.001513789 0.000387122 -0.000081855 -0.002269269 0.001573127 -0.000959943 0.001962591 0.001139011 0.000309210 0.002559828 -0.001443783 -0.006710836 -0.000721434 0.002441851 0.004491408 0.001593466 0.006222189 0.002367914 -0.005424946 -0.002622745 0.005297504 -0.000438730 0.004792179 0.000146613 -0.004279474 -0.004073234 0.000125127 0.006588177 -0.002800969 0.000356581 0.005502873 -0.000803007 0.004409791 -0.002146853 0.004736814 -0.006200814 -0.001680788 0.001918896 -0.003632948 -0.004602785 0.001756279 0.002695486 -0.000777787 -0.005084184 -0.004120324 0.006041222 -0.000159111 0.057338462 0.008853067 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -679.946427353345 -679.946507097721 -0.000079744375 -679.946772907720 -0.000265809999 -679.946771780622 0.000001127098 -679.946773671128 -0.000001890506 -679.946773900210 -0.000000229082 -679.946773963124 -0.000000062914 -679.946773965201 -0.000000002077 -679.946773965268 -0.000000000068 -679.946773965279 -0.000000000011 -679.946773965 10 6.762151185826e+02 -3.978952039783e+03 1.423132064641e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339704. IVT= 163828 IEndB= 163828 NGot= 402653184 MDV= 117565101 LenX= 117565101 LenY= 117517136 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.714043 -14.021366 -9.980302 -9.936937 -9.921283 -9.903007 -9.902707 -9.893610 -9.891963 -9.891046 -9.882780 -9.880064 -9.878691 -9.877969 -9.874807 -9.872071 -0.928084 -0.842406 -0.732950 -0.716910 -0.697288 -0.692462 -0.659542 -0.630054 -0.615444 -0.597612 -0.557128 -0.545703 -0.531826 -0.515972 -0.505089 -0.475321 -0.441218 -0.434849 -0.411061 -0.403699 -0.402385 -0.393721 -0.383613 -0.380381 -0.368992 -0.366696 -0.353497 -0.344414 -0.341511 -0.337333 -0.332799 -0.325015 -0.322835 -0.321617 -0.312403 -0.304564 -0.300535 -0.297519 -0.293861 -0.293120 -0.285730 -0.282757 -0.275462 -0.271222 -0.262520 -0.259763 -0.192624 -0.184411 -0.012675 0.064638 0.073535 0.081923 0.091585 0.091691 0.095435 0.101887 0.105551 0.114064 0.118732 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1.178443 1.194463 1.207943 1.219141 1.238449 1.245906 1.258486 1.272939 1.294475 1.326269 1.382054 1.459614 1.471290 1.505558 1.556023 1.808890 22.447113 22.493500 22.519469 22.553836 22.568019 22.601233 22.617839 22.628242 22.652439 22.663043 22.670705 22.683642 22.695908 22.714234 31.541352 41.618838 29.117275 22.046089 15.957194 15.958328 15.958232 15.958289 15.956831 15.957759 15.957905 15.958431 15.957793 15.958515 15.958404 15.957387 15.957640 15.957671 2.386236 2.064714 1.356108 1.401249 1.426914 1.342773 1.402741 1.487904 1.525886 1.398888 1.462397 1.325255 1.376055 1.262451 1.291354 1.310240 1.135757 1.191385 1.023546 0.955379 0.992555 1.036786 1.043846 1.122340 1.051047 1.062370 1.243237 1.206972 1.163564 1.391649 1.139861 1.239000 1.215428 1.310390 1.189874 1.275372 1.241925 1.261664 1.287115 1.315866 1.183039 1.138347 1.166562 1.137275 1.234068 1.422381 2.011399 2.322654 2.102767 1.075250 1.068495 1.038481 1.234434 1.144030 1.023117 1.033266 1.215793 1.145595 1.127351 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2.604963 2.636403 2.674485 2.685848 2.724213 2.645412 2.762231 2.698105 2.717039 2.823856 2.867812 2.883019 2.962430 3.163660 3.618074 5.278532 57.408548 57.412560 57.413479 57.405885 57.412868 57.395648 57.396295 57.404018 57.377924 57.393241 57.378642 57.383412 57.383121 57.379586 80.072088 105.840683 6.762151185826D+02 PT2791S Sat Nov 4 11:34:57 2017 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 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 -0.258632 -0.150783 -0.125012 -0.424567 -0.446607 0.181521 -0.371588 -0.363323 -0.384760 -0.352130 -0.353783 -0.351869 -0.717700 -0.718022 -0.690893 -0.695246 0.204342 0.208152 0.192908 0.195971 0.244475 0.255997 0.209442 0.181545 0.216948 0.216647 0.209385 0.249977 0.194709 0.207095 0.224333 0.190866 0.229723 0.210076 0.206978 0.220244 0.210203 0.221088 0.216706 0.226130 0.213740 0.212862 0.222183 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.71404 -14.02137 -9.98030 -9.93694 -9.92128 -9.90301 -9.90271 -9.89361 -9.89196 -9.89105 -9.88278 -9.88006 -9.87869 -9.87797 -9.87481 -9.87207 -0.92808 -0.84241 -0.73295 -0.71691 -0.69729 -0.69246 -0.65954 -0.63005 -0.61544 -0.59761 -0.55713 -0.54570 -0.53183 -0.51597 -0.50509 -0.47532 -0.44122 -0.43485 -0.41106 -0.40370 -0.40238 -0.39372 -0.38361 -0.38038 -0.36899 -0.36670 -0.35350 -0.34441 -0.34151 -0.33733 -0.33280 -0.32501 -0.32283 -0.32162 -0.31240 -0.30456 -0.30054 -0.29752 -0.29386 -0.29312 -0.28573 -0.28276 -0.27546 -0.27122 -0.26252 -0.25976 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0.38991 0.61977 -0.68758 1.30786 -0.80549 -0.57148 -0.10659 0.09010 -0.22576 0.57935 -0.07963 -0.01825 -0.28564 -0.44932 -0.21798 -0.01921 -0.20475 -0.05443 0.10795 0.15014 0.14243 -0.00820 -0.08373 -0.02133 0.00295 -0.12836 0.17001 -0.05061 -0.02317 -0.02325 -0.02194 -0.07716 0.00675 0.00156 -0.08923 -0.09191 0.01158 0.04269 -0.00155 0.05010 0.00832 0.00133 -0.00729 -0.00518 -0.00232 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|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 1.13250 0.85919 0.96727 0.87064 1.30322 1.03730 1.04115 0.45530 0.36026 0.26843 1.15922 0.83103 0.81841 0.72044 0.95955 1.12142 0.98968 0.04174 0.36462 0.12761 1.17431 0.81396 0.71951 0.63423 0.86272 0.89140 0.87245 0.05736 0.06149 0.04846 1.17434 0.81414 0.72343 0.64976 0.91123 0.85955 0.87108 0.19230 0.03805 0.16279 1.17429 0.81419 0.72221 0.65531 0.86262 0.89320 0.90197 0.12596 0.13467 0.14183 1.17457 0.81400 0.78491 0.30043 0.86936 0.75742 0.84366 0.05607 0.15049 0.06588 1.17428 0.81429 0.72273 0.61670 0.92407 0.84633 0.89025 0.21202 0.04755 0.12494 1.17430 0.81424 0.72301 0.61894 0.88424 0.87244 0.89583 0.12936 0.12358 0.13265 1.17433 0.81421 0.73366 0.64583 0.94710 0.86844 0.81639 0.20230 0.07993 0.10530 1.17433 0.81421 0.73455 0.63346 0.83275 0.90100 0.89782 0.08786 0.11260 0.16615 1.17431 0.81427 0.72697 0.60017 0.92209 0.84779 0.88309 0.19573 0.06116 0.11969 1.17431 0.81428 0.72716 0.59944 0.88663 0.87384 0.89319 0.11382 0.12041 0.14641 1.17426 0.81435 0.72383 0.69129 0.91366 0.89290 0.89211 0.22809 0.18216 0.18777 1.17426 0.81436 0.72479 0.68789 0.87866 0.91632 0.90414 0.16393 0.22986 0.20677 1.17425 0.81439 0.72429 0.68401 0.91415 0.91113 0.87834 0.21458 0.20962 0.15206 1.17425 0.81439 0.72429 0.68509 0.88495 0.91646 0.90085 0.16791 0.22177 0.19415 0.51844 0.27768 0.51354 0.28515 0.51459 0.29901 0.51359 0.30165 0.51037 0.25048 0.51233 0.24753 0.51574 0.27179 0.51440 0.30999 0.51364 0.26038 0.51688 0.25790 0.51458 0.27371 0.50827 0.24005 0.51592 0.29103 0.51348 0.28111 0.51327 0.27574 0.51445 0.29841 0.51230 0.25169 0.51112 0.28353 0.51101 0.28405 0.51108 0.27015 0.51118 0.28446 0.51044 0.27129 0.51154 0.27532 0.51025 0.26465 0.51039 0.27850 0.51030 0.27993 0.51069 0.26917 0.51003 0.26979 0.51085 0.28552 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 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 -0.295257 -0.133725 -0.135910 -0.396660 -0.426257 0.183223 -0.373174 -0.368592 -0.387491 -0.354725 -0.345273 -0.349494 -0.700412 -0.700966 -0.676820 -0.684113 0.203880 0.201305 0.186408 0.184753 0.239152 0.240147 0.212465 0.175613 0.225975 0.225223 0.211706 0.251673 0.193049 0.205410 0.210996 0.187143 0.236016 0.205346 0.204937 0.218762 0.204357 0.218273 0.213141 0.225105 0.211104 0.209766 0.220145 0.220176 0.203622 0.00000 -7.31882093e-01 6.93789856e-01 1.15156244e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8603 1.7634 2.9270 3.8907 -97.3877 -102.4782 -106.5999 -0.6877 1.5573 -0.6542 4.7675 -0.3229 -4.4446 -0.6877 1.5573 -0.6542 -15.0596 2.3553 -2.4459 -6.9625 -1.6344 -0.5283 -5.3184 6.5156 -2.5604 -0.6769 -3525.1307 -2313.9162 -1317.8193 -44.4896 14.3403 -24.7805 26.3728 12.4121 4.2773 -973.7892 -802.9077 -623.9578 12.1885 -3.5389 -1.4414 0 -679.946774 8.544E-9 1.963E-5 3.5445466,-0.2400705,-3.3044761,-0.5112543,1.1578145,-0.486406 C01 [X(C14H29N1O1)] -0.7318821 0.6937899 1.1515624 @ -0.000015489 -0.000002385 -0.000037431 0.000004826 0.000064398 -0.000020179 0.000030600 0.000095185 0.000031529 0.000048676 -0.000021203 -0.000007485 -0.000021747 -0.000001335 -0.000042268 -0.000027862 -0.000088850 0.000021127 -0.000011009 0.000017437 0.000010115 -0.000006876 -0.000023802 -0.000004594 0.000018733 -0.000005109 0.000002474 0.000025410 0.000000027 -0.000014767 -0.000010327 -0.000013484 0.000003396 -0.000016693 -0.000024008 -0.000011627 -0.000004343 0.000010901 -0.000019960 -0.000011965 0.000000105 0.000010158 0.000001428 -0.000006283 -0.000017295 0.000026645 -0.000009774 0.000020070 0.000000266 -0.000019518 -0.000035252 0.000014742 -0.000003824 0.000015826 -0.000012179 -0.000013059 -0.000000829 -0.000000427 0.000015176 0.000017646 -0.000005524 -0.000001764 -0.000011653 -0.000022494 -0.000003723 -0.000003204 0.000008365 0.000006402 0.000015079 0.000000208 0.000011508 0.000013886 0.000007114 -0.000008812 0.000012202 -0.000026018 0.000016895 -0.000009290 -0.000003798 0.000002471 0.000007860 0.000013892 0.000004237 0.000034946 -0.000010068 0.000010374 0.000000387 -0.000008832 -0.000000242 -0.000001565 0.000015664 -0.000005095 0.000001234 -0.000009935 -0.000003857 0.000014572 0.000003619 0.000004394 -0.000015212 -0.000022667 0.000003709 0.000012905 0.000014103 0.000013158 0.000008731 0.000005782 -0.000014992 -0.000010362 0.000025478 0.000004211 0.000017917 -0.000004541 -0.000019439 -0.000009817 -0.000008070 0.000014925 -0.000005805 0.000005436 0.000007160 -0.000013971 0.000013684 -0.000008616 0.000021073 -0.000018535 -0.000012222 0.000001807 -0.000002114 -0.000010772 0.000015355 0.000008631 -0.000000031 -0.000021219 -0.000011788 0.000019523 0.000003489 198.15589999999992 AuxInfo=1/0/N:13,14,15,16,7,8,11,12,4,5,9,10,3,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:14.3,16.1/rA:45O1NCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s2;s2;s9;s10;s7;s8;s11;s12;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000201025 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C14H29NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:13,14,15,16,7,8,11,12,4,5,9,10,3,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:14.3,16.1/rA:45O1NCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s2;s2;s9;s10;s7;s8;s11;s12;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13884.inp" -scrdir="/scratch/" chk=000201025-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 000201025 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 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 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 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 (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| 0.000137 0.000036 0.032418 0.010346 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.652247e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1199.6580614290 218 500 218 64 64 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 45 45 45 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 0 198.15589999999992 AuxInfo=1/0/N:13,14,15,16,7,8,11,12,4,5,9,10,3,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:14.3,16.1/rA:45O1NCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s2;s2;s9;s10;s7;s8;s11;s12;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319368 0.000000 2.458553 2.525543 0.000000 3.290525 3.329150 1.564824 0.000000 2.862195 3.760011 1.548997 2.587595 0.000000 1.276517 1.393775 1.544274 2.545979 2.537791 0.000000 3.322497 4.134670 2.629990 1.546673 3.140783 3.147675 0.000000 3.423639 4.133056 2.583924 3.962695 1.545202 3.155917 4.646062 0.000000 3.702087 1.479637 2.984226 3.597357 4.372086 2.550115 4.770816 4.686766 0.000000 2.748182 1.483587 3.886651 4.614942 4.948165 2.467674 5.121266 5.177234 2.524358 0.000000 4.532563 2.533680 3.686589 4.647713 4.758187 3.434616 5.947744 4.593355 1.549106 3.360444 0.000000 3.442497 2.524146 4.679982 4.946473 5.854502 3.336493 5.162510 6.378362 3.361784 1.546595 4.530913 0.000000 4.727438 5.265408 3.986696 2.560886 4.589109 4.509205 1.543815 6.117544 5.697506 6.176881 6.993548 5.907010 0.000000 4.540635 5.616325 3.958880 5.144902 2.569501 4.550089 5.574352 1.543759 6.229926 6.555188 6.066740 7.735260 7.003942 0.000000 5.984257 3.892960 4.796767 5.500291 5.900499 4.811843 6.924968 5.768409 2.563940 4.681757 1.543442 5.634913 7.774263 7.188343 0.000000 4.554177 3.886016 6.125508 6.458903 7.185492 4.688855 6.551759 7.569110 4.688722 2.558152 5.639271 1.543563 7.251832 8.846980 6.699076 0.000000 3.306814 2.646316 1.108421 2.168432 2.158266 2.180731 3.543766 2.717276 2.564412 4.108443 2.943896 5.046684 4.728827 4.169439 3.877981 6.494634 0.000000 4.271330 4.236698 2.177752 1.109973 2.834766 3.490146 2.177600 4.174940 4.246252 5.607115 5.099347 5.997671 2.820788 5.213170 5.738336 7.524491 2.432293 0.000000 3.663199 3.084349 2.199484 1.110819 3.538435 2.766206 2.171817 4.764987 3.089644 4.305885 4.342039 4.439185 2.729797 6.074303 5.045677 5.973132 2.500354 1.777836 0.000000 3.884666 4.637761 2.174193 2.701584 1.110065 3.482940 3.260425 2.182700 5.032407 5.922035 5.392866 6.749005 4.502302 2.795574 6.337507 8.140611 2.559791 2.505533 3.736038 0.000000 2.517647 4.068071 2.174803 2.916273 1.105329 2.694294 2.901713 2.171199 4.963009 5.039932 5.516675 5.799135 4.390306 2.802976 6.768275 7.037525 3.067282 3.343384 3.899855 1.787969 0.000000 2.634055 3.720904 2.832130 2.182322 3.410852 2.765226 1.105993 4.771577 4.630042 4.443302 5.882000 4.362740 2.186159 5.743683 7.005183 5.652945 3.844406 3.091571 2.568131 3.840358 2.967028 0.000000 3.568305 4.788389 2.905226 2.182746 2.827563 3.592528 1.106775 4.336336 5.504611 5.786916 6.514760 5.983094 2.177925 4.990191 7.546371 7.321461 3.863142 2.498319 3.087957 2.778235 2.388975 1.768377 0.000000 4.124473 4.244381 2.807462 4.181721 2.184308 3.546318 5.163756 1.110761 4.447855 5.397781 4.075201 6.675525 6.549138 2.181881 5.056458 7.907507 2.479662 4.236353 4.853543 2.546072 3.090581 5.400805 4.978422 0.000000 2.892654 3.653927 2.818554 4.320234 2.172618 2.803747 4.930836 1.107689 4.410526 4.455683 4.290557 5.745665 6.456088 2.177959 5.633676 6.801007 3.022309 4.770872 4.985605 3.091192 2.501316 4.810104 4.748466 1.781639 0.000000 3.977337 2.129430 2.619421 2.885819 4.093404 2.731589 4.219809 4.656159 1.104022 3.400906 2.185975 4.012837 5.008493 6.175660 2.801581 5.457403 2.101048 3.365662 2.288667 4.543021 4.770268 4.314935 4.980363 4.368922 4.634907 0.000000 4.381525 2.101651 3.956168 4.314711 5.401163 3.362706 5.365207 5.771620 1.107951 2.590734 2.179789 3.035465 6.096022 7.312640 2.778110 4.231827 3.615268 4.996846 3.585502 6.055184 5.910964 5.137351 6.221094 5.551519 5.434174 1.768327 0.000000 2.349044 2.102418 4.070334 4.965375 4.824216 2.548348 5.283422 4.909949 3.383194 1.103903 4.009948 2.175598 6.474787 6.136434 5.453376 2.808892 4.447650 5.977782 4.879201 5.883784 4.747291 4.506522 5.779974 5.300830 4.045990 4.212942 3.638321 0.000000 3.725624 2.112716 4.595249 5.417309 5.664134 3.311138 6.097760 5.680360 2.601561 1.107768 3.035767 2.190395 7.131983 7.074059 4.225271 2.787195 4.581033 6.327769 5.032911 6.622844 5.888058 5.494160 6.770552 5.732449 4.916336 3.654336 2.466142 1.794531 0.000000 4.673249 2.753013 4.372541 5.449311 5.333559 3.781695 6.614198 4.984536 2.179315 3.095615 1.107500 4.381147 7.726945 6.395573 2.186116 5.239198 3.789335 6.017246 5.164270 6.101274 5.975750 6.388462 7.164488 4.561996 4.453078 3.094044 2.537073 3.636224 2.479802 0.000000 4.322369 2.791991 3.227076 4.411906 4.020395 3.255035 5.736126 3.654511 2.178321 3.819602 1.107523 5.123347 6.908887 5.075028 2.187518 6.288344 2.393259 4.751762 4.367467 4.614983 4.870742 5.763865 6.131748 3.025964 3.458227 2.532979 3.090436 4.236655 3.680053 1.773483 0.000000 4.144083 2.756885 4.855158 4.908354 6.207326 3.744678 5.276459 6.823266 3.114397 2.185290 4.395898 1.108879 5.819486 8.260469 5.248159 2.184615 5.074915 5.878265 4.182267 6.993624 6.285164 4.631290 6.218670 6.986969 6.309148 3.640324 2.497400 3.091919 2.557872 4.390414 5.137368 0.000000 2.991199 2.763338 4.401738 4.474005 5.481639 3.119765 4.393346 6.203293 3.807022 2.164738 5.109892 1.105745 5.089884 7.477446 6.276182 2.186371 4.985097 5.565796 4.073449 6.335998 5.264708 3.489881 5.194181 6.641810 5.651489 4.236169 3.674737 2.484254 3.088664 5.107798 5.543384 1.781406 0.000000 4.944402 5.082104 4.278723 2.832495 5.184138 4.606401 2.199417 6.653974 5.381936 5.897052 6.785645 5.430888 1.106953 7.700955 7.467021 6.753305 4.903425 3.216031 2.543585 5.209982 5.082286 2.551108 3.105609 6.996032 6.891847 4.703134 5.591375 6.346982 6.795453 7.505685 6.874931 5.177627 4.678662 0.000000 5.502508 5.907633 4.318464 2.823337 4.809978 5.144376 2.202642 6.337996 6.145112 6.969349 7.331993 6.810129 1.107126 7.145064 7.965317 8.212044 4.905163 2.631312 3.061186 4.469541 4.762723 3.113750 2.552340 6.661047 6.841412 5.311864 6.598240 7.311053 7.865313 8.169772 7.174922 6.643265 6.068743 1.786416 0.000000 5.161919 6.017952 4.819346 3.526814 5.235482 5.190446 2.201013 6.758752 6.610015 6.774333 7.933401 6.380720 1.105481 7.506258 8.791868 7.598265 5.667196 3.823987 3.761543 5.169729 4.826648 2.535781 2.519491 7.314792 7.055592 6.005984 6.977092 6.959817 7.790250 8.598468 7.841143 6.390088 5.444812 1.786538 1.786751 0.000000 5.276903 6.262353 4.277304 5.244504 2.839116 5.167491 5.689505 2.199903 6.730565 7.340060 6.586345 8.460019 6.995183 1.106772 7.558537 9.663620 4.417191 5.082843 6.229799 2.611261 3.179380 6.053481 5.011900 2.549575 3.106477 6.507098 7.829424 7.020416 7.879073 7.054980 5.564961 8.894793 8.156661 7.764142 6.967995 7.509734 0.000000 4.374108 5.868506 4.279727 5.353038 2.828723 4.681006 5.478156 2.194091 6.696606 6.666855 6.711705 7.737252 6.908234 1.106030 7.946952 8.770350 4.737608 5.535730 6.329082 3.148017 2.610191 5.530234 4.785424 3.105964 2.536004 6.680964 7.736868 6.117199 7.294959 6.973748 5.802034 8.363056 7.363855 7.668742 7.142171 7.258513 1.786487 0.000000 5.218518 6.138004 4.781287 6.086640 3.534787 5.225093 6.603852 2.204362 6.697770 6.972067 6.301743 8.268621 8.056924 1.105676 7.386381 9.285540 4.842639 6.169435 6.948054 3.815906 3.814118 6.714097 6.068731 2.530702 2.528658 6.760000 7.771829 6.500129 7.356775 6.504555 5.272545 8.826777 8.119651 8.709853 8.210882 8.577892 1.787947 1.787059 0.000000 6.688151 4.720791 5.517715 6.367705 6.432897 5.568726 7.812771 6.057333 3.527728 5.434079 2.198068 6.515249 8.734063 7.364397 1.104572 7.482134 4.544162 6.537977 6.020424 6.848708 7.346561 7.907630 8.346571 5.231214 5.917747 3.815813 3.796603 6.091631 4.869968 2.532484 2.532498 6.209638 7.195374 8.489984 8.887258 9.752694 7.730663 8.201395 7.407312 0.000000 6.201459 4.225296 4.617880 5.105714 5.730619 4.953097 6.602422 5.768729 2.831043 5.246585 2.200823 6.089036 7.328940 7.163163 1.106458 7.297831 3.622214 5.157354 4.642974 5.986475 6.665603 6.848360 7.215572 5.004727 5.838084 2.617175 3.137748 6.042334 4.976371 3.112891 2.555826 5.618498 6.591908 7.038764 7.382288 8.393043 7.379580 7.960475 7.459267 1.785022 0.000000 6.453033 4.200425 5.486472 6.032463 6.724154 5.317208 7.384840 6.696579 2.833740 4.742423 2.201547 5.475951 8.111949 8.158086 1.106544 6.410152 4.671363 6.351716 5.406436 7.203121 7.516963 7.386778 8.118658 6.064601 6.480832 3.169339 2.593036 5.634723 4.161921 2.553641 3.114400 4.941600 6.228752 7.662578 8.361035 9.111312 8.566597 8.856265 8.380623 1.785234 1.786389 0.000000 5.282456 4.713017 6.814998 6.930149 7.916339 5.448510 6.874052 8.442087 5.444892 3.523438 6.523664 2.199055 7.366458 9.713550 7.488101 1.104840 7.238498 7.992555 6.369840 8.818889 7.709710 5.957528 7.697818 8.810261 7.729254 6.094342 4.884364 3.815489 3.808895 6.204697 7.211860 2.530605 2.537979 6.772036 8.357985 7.617393 10.489944 9.589635 10.217086 8.330236 8.014089 7.115788 0.000000 4.385735 4.208894 6.306136 6.777871 7.165763 4.790699 6.745622 7.448206 5.241304 2.818445 6.082225 2.196802 7.570524 8.601326 7.287862 1.105931 6.772405 7.869510 6.457737 8.179839 6.897397 5.767618 7.384638 7.898275 6.594582 6.043543 4.971738 2.617963 3.136442 5.598998 6.590799 3.109218 2.544358 7.207748 8.568591 7.826611 9.486177 8.420741 8.991915 7.998130 7.924755 7.115661 1.785221 0.000000 5.240959 4.202041 6.630792 7.075915 7.734610 5.218823 7.357902 7.968204 4.758253 2.829378 5.487855 2.202265 8.088076 9.286419 6.415739 1.106870 6.837086 8.096984 6.531386 8.699530 7.705520 6.528932 8.143667 8.185673 7.161208 5.640680 4.174069 3.194911 2.604031 4.941969 6.245376 2.553374 3.113641 7.550996 8.992977 8.521587 10.125038 9.304600 9.629709 7.114363 7.129729 6.013071 1.786517 1.787577 0.000000 C14H29NO 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 0 198.15589999999992 AuxInfo=1/0/N:13,14,15,16,7,8,11,12,4,5,9,10,3,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:14.3,16.1/rA:45O1NCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s2;s2;s9;s10;s7;s8;s11;s12;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4305720 0.3165571 0.2594053 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= 11935 NPrTT= 58393 LenC2= 10940 LenP2D= 34397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.24D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 212 212 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -679.456418524500 -679.448078137403 0.008340387097 -679.754349004604 -0.306270867200 -679.482602223671 0.271746780933 -679.904047789949 -0.421445566278 -679.944710079662 -0.040662289713 -679.946446254975 -0.001736175313 -679.946641541730 -0.000195286755 -679.946653673421 -0.000012131691 -679.946749112820 -0.000095439399 -679.946749570411 -0.000000457591 -679.946749544068 0.000000026343 -679.946749620589 -0.000000076521 -679.946749647859 -0.000000027270 -679.946749648303 -0.000000000444 -679.946749648371 -0.000000000068 -679.946749648355 0.000000000016 -679.946749648 17 6.762152280122e+02 -3.978952113693e+03 1.423132074603e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340076. IVT= 164200 IEndB= 164200 NGot= 402653184 MDV= 117564729 LenX= 117564729 LenY= 117516764 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= 23871 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290188800. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 9.86D-15 1.00D-09 XBig12= 1.62D+02 5.70D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 9.86D-15 1.00D-09 XBig12= 2.83D+01 1.46D+00. 135 vectors produced by pass 2 Test12= 9.86D-15 1.00D-09 XBig12= 3.72D-02 1.80D-02. 135 vectors produced by pass 3 Test12= 9.86D-15 1.00D-09 XBig12= 6.48D-06 1.67D-04. 49 vectors produced by pass 4 Test12= 9.86D-15 1.00D-09 XBig12= 3.14D-10 1.09D-06. 3 vectors produced by pass 5 Test12= 9.86D-15 1.00D-09 XBig12= 1.12D-14 6.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 592 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.883 -2.180 162.833 2.530 -3.280 149.464 263.879 -13.378 240.713 12.258 -20.804 257.033 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3326.300S Sat Nov 4 11:48:58 2017 -18.71404 -14.02136 -9.98030 -9.93694 -9.92128 -9.90301 -9.90270 -9.89361 -9.89196 -9.89104 -9.88278 -9.88006 -9.87869 -9.87797 -9.87481 -9.87207 -0.92808 -0.84241 -0.73295 -0.71691 -0.69729 -0.69246 -0.65954 -0.63005 -0.61544 -0.59761 -0.55713 -0.54570 -0.53182 -0.51597 -0.50509 -0.47532 -0.44122 -0.43485 -0.41106 -0.40370 -0.40238 -0.39372 -0.38361 -0.38038 -0.36899 -0.36670 -0.35350 -0.34441 -0.34151 -0.33733 -0.33280 -0.32502 -0.32283 -0.32162 -0.31240 -0.30456 -0.30054 -0.29752 -0.29386 -0.29312 -0.28573 -0.28276 -0.27546 -0.27122 -0.26252 -0.25976 -0.19262 -0.18441 -0.01267 0.06464 0.07353 0.08192 0.09159 0.09169 0.09543 0.10188 0.10555 0.11406 0.11873 0.12711 0.13252 0.13584 0.14067 0.14327 0.15337 0.15760 0.16043 0.16319 0.16604 0.17150 0.17317 0.17815 0.18068 0.18368 0.18492 0.18675 0.18875 0.19081 0.19244 0.19832 0.20110 0.20436 0.21227 0.21474 0.21950 0.22836 0.23370 0.23628 0.24233 0.24950 0.25753 0.26479 0.27163 0.27237 0.27850 0.28238 0.28550 0.29087 0.29662 0.30293 0.30559 0.31471 0.32116 0.32453 0.33018 0.34560 0.34963 0.35196 0.35629 0.35971 0.37577 0.38979 0.39240 0.40198 0.40762 0.41375 0.43039 0.43872 0.44425 0.45427 0.46499 0.48253 0.49316 0.49560 0.50337 0.50624 0.50960 0.55501 0.56311 0.57799 0.59817 0.60685 0.63189 0.67543 0.68954 0.73353 0.75764 0.76016 0.83356 0.84107 0.85076 0.86966 0.88326 0.89425 0.90099 0.91809 0.93781 0.95395 0.97066 0.97725 0.98080 0.99980 1.01896 1.02746 1.04491 1.04637 1.05400 1.06231 1.06972 1.07162 1.07818 1.09008 1.09314 1.09987 1.10741 1.12495 1.12863 1.13819 1.15608 1.16957 1.17844 1.19446 1.20794 1.21914 1.23845 1.24590 1.25848 1.27293 1.29447 1.32627 1.38204 1.45962 1.47129 1.50555 1.55602 1.80888 22.44711 22.49350 22.51947 22.55384 22.56802 22.60123 22.61784 22.62824 22.65244 22.66304 22.67071 22.68364 22.69591 22.71424 31.54135 41.61884 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 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 -0.295241 -0.133722 -0.135825 -0.396720 -0.426245 0.183225 -0.373196 -0.368629 -0.387574 -0.354617 -0.345214 -0.349518 -0.700405 -0.700950 -0.676825 -0.684153 0.203863 0.201313 0.186420 0.184732 0.239138 0.240155 0.212470 0.175608 0.225983 0.225224 0.211728 0.251656 0.193025 0.205400 0.210982 0.187136 0.236031 0.205346 0.204937 0.218761 0.204352 0.218268 0.213138 0.225107 0.211104 0.209766 0.220152 0.220181 0.203634 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 O N C C C C C C C C C C C C C C -0.295241 -0.133722 0.068038 -0.008986 -0.002374 0.183225 0.079429 0.032962 0.049377 0.090064 0.071169 0.073649 -0.071361 -0.065193 -0.030849 -0.040186 0.00000 7.13958609e-01 -7.16678744e-01 1.14880690e+00 1.77882915e+02 -2.17995561e+00 1.62833348e+02 2.52964614e+00 -3.28027739e+00 1.49464097e+02 -0.0005 -0.0004 0.0003 1.1024 10.3635 12.0452 32.8427 35.0386 45.0414 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.6920 34.7610 44.9885 55.6028 63.4646 70.8397 79.3564 93.5988 93.9341 98.8258 100.9762 128.7816 207.3060 220.9246 222.6894 225.5698 231.7943 239.2916 242.2548 263.5278 273.4433 300.4318 313.6561 318.9608 366.1214 417.6734 455.8817 520.3540 579.7583 620.9035 712.8731 728.8554 741.7095 742.7981 747.8237 769.9250 843.9650 855.8265 860.3575 865.9205 884.9177 888.1031 899.8370 906.9610 951.4885 998.0741 1031.3670 1046.3116 1051.5770 1052.6664 1060.5668 1079.6420 1090.2997 1104.1789 1106.0772 1111.6521 1127.4865 1133.3456 1164.9390 1206.0137 1216.6831 1227.3224 1235.3558 1243.9330 1261.9651 1283.9959 1286.4725 1291.3588 1296.8508 1297.5820 1303.3965 1307.5241 1318.5689 1345.9835 1352.6225 1353.2548 1362.4265 1365.3733 1387.3936 1389.6986 1391.6146 1394.0328 1411.7465 1446.7437 1451.9893 1461.1248 1469.6505 1472.1502 1472.6787 1475.8638 1476.7161 1478.9550 1479.3807 1479.5771 1480.9888 1483.8979 1485.7586 1488.4172 1493.3052 1569.8675 2950.9270 2957.6267 2968.2815 2970.7110 2972.4600 2975.0143 2975.4246 2979.9985 2982.0656 2984.3620 2989.8992 2994.2645 2994.7471 3002.0992 3016.8999 3028.3861 3038.6455 3040.9666 3054.2718 3057.8736 3065.9377 3068.3455 3069.7603 3070.7707 3072.7305 3073.4348 3077.3802 3079.8076 3080.4360 3.4297 3.7688 3.3194 3.2639 2.0006 2.3549 1.8224 1.9284 2.3784 1.8439 2.5347 3.7049 2.0637 1.5529 1.5485 1.2125 1.2348 1.3941 2.3646 2.4685 2.5126 3.0797 2.8661 2.9431 3.3478 2.8849 3.7202 3.8883 3.2955 3.4276 2.4028 1.6810 1.1054 1.1989 1.2011 1.9043 2.0829 1.3356 1.5053 1.2428 1.5612 1.6133 1.6408 1.5298 2.6694 2.3779 2.0962 2.9206 2.7058 1.9854 2.0767 2.1436 1.6878 2.1505 1.6452 2.2328 2.4312 2.0529 2.2764 2.5283 1.5268 1.3815 1.3694 1.2874 1.4104 1.2609 1.1887 1.1459 1.3136 1.2377 1.1799 1.2512 1.3453 1.3287 1.5198 1.4270 1.4157 1.3958 1.2140 1.2164 1.2100 1.2105 2.3378 1.1309 1.0819 1.0896 1.0693 1.0735 1.0608 1.0486 1.0450 1.0435 1.0470 1.0436 1.0767 1.0667 1.0708 1.0869 1.1000 5.9211 1.0593 1.0621 1.0361 1.0553 1.0458 1.0366 1.0364 1.0615 1.0633 1.0790 1.0640 1.0636 1.0636 1.0977 1.0939 1.0982 1.0954 1.1005 1.0989 1.0995 1.0996 1.0999 1.0998 1.1010 1.1005 1.1013 1.0998 1.0991 1.1022 0.0022 0.0027 0.0040 0.0059 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