Gaussian 09 GINC-KIMIK2064 CBGUSER 000217310 EM64L-G09RevD.01 6-Dec-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 166.11249999999995 1 1 AuxInfo=1/0/N:13,10,9,6,7,4,5,8,11,12,3,2,1/E:(4,5)(6,7)/CRV:10.3,11.4,12.1/rA:33OO1N4CCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s3;s1s8;s1s2;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31760.inp" -scrdir="/scratch/" chk=000217310.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 000217310 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 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 13 11 12 12 4 5 8 10 6 14 15 7 16 17 9 18 19 9 20 21 11 22 23 24 25 26 27 28 29 30 13 31 32 33 1.441 1.407 1.2041 1.5383 1.5338 1.5303 1.5121 1.5309 1.1169 1.1137 1.529 1.1191 1.1159 1.53 1.1142 1.1093 1.5302 1.1091 1.1139 1.5316 1.1264 1.1172 1.1115 1.1097 1.1084 1.1064 1.1047 1.1128 1.1081 1.4754 1.1038 1.1095 1.1049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 4 5 5 8 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 9 9 18 5 5 5 9 9 20 3 3 3 11 11 22 6 6 6 7 7 24 3 3 3 26 26 27 1 1 1 8 8 29 1 1 2 12 12 12 31 31 32 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 5 8 10 8 10 10 6 14 15 14 15 15 7 16 17 16 17 17 9 18 19 18 19 19 9 20 21 20 21 21 11 22 23 22 23 23 7 24 25 24 25 25 26 27 28 27 28 28 8 29 30 29 30 30 2 13 13 31 32 33 32 33 33 118.3682 109.6156 107.6534 109.8221 109.6747 110.4651 109.5612 112.192 108.4702 109.3312 109.5439 110.3241 106.8166 112.2497 109.0403 108.2598 110.9007 110.0179 106.154 111.7385 108.6564 111.1688 109.8768 110.4793 104.6656 111.6969 111.2438 108.6888 110.5253 109.8541 104.5727 115.217 109.3285 109.2474 108.3074 108.7868 105.509 111.1117 109.8842 110.4292 109.9362 110.4284 104.874 111.3028 111.6548 111.8008 106.7843 107.1932 107.8442 113.0025 108.6132 101.9013 109.3875 114.2676 109.3455 119.1957 108.7485 132.0227 113.6592 110.6207 111.8376 106.336 108.1923 105.7468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 5 5 5 8 8 8 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 8 8 8 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 11 11 11 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 8 29 30 2 13 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 11 22 23 11 22 23 11 22 23 26 27 28 26 27 28 26 27 28 9 18 19 9 18 19 9 18 19 9 20 21 9 20 21 9 20 21 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 1 29 30 1 29 30 1 29 30 31 32 33 31 32 33 69.1856 -52.3824 -167.7362 -15.0315 166.8131 55.0629 -66.0796 177.7896 174.3053 53.1628 -62.968 -66.4722 172.3853 56.2546 -55.2623 -178.5569 66.3686 -173.2531 63.4522 -51.6223 65.8855 -57.4092 -172.4837 178.9252 -58.8583 56.141 -61.8701 60.3464 175.3457 59.5363 -178.2472 -63.2479 57.993 177.2221 -61.8537 -63.0319 56.1972 177.1213 176.0391 -64.7318 56.1923 -55.245 -176.6412 68.6945 65.2779 -56.1183 -170.7827 -177.4086 61.1952 -53.4691 55.6216 -68.4029 176.9845 177.866 53.8415 -60.7711 -64.9988 170.9767 56.3642 53.8508 175.7432 -69.0424 174.5382 -63.5694 51.645 -70.4755 51.4169 166.6313 -53.9903 -175.8524 68.9034 70.4372 -51.4249 -166.6691 -174.6759 63.462 -51.7822 68.6988 -170.1708 -47.2233 -54.0641 67.0662 -169.9862 -168.2717 -47.1413 75.8062 7.4535 -112.0819 130.3262 -170.3789 70.0858 -47.5061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 6664 LenP2D= 22575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.69D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00209 0.00245 0.00519 0.00543 0.00550 0.00678 0.01046 0.01845 0.02187 0.02287 0.03628 0.03878 0.04010 0.04186 0.04270 0.04516 0.04689 0.04723 0.04800 0.04843 0.05035 0.05280 0.05382 0.05631 0.05741 0.05771 0.05883 0.06332 0.06740 0.07003 0.07688 0.08002 0.08216 0.08261 0.08363 0.08444 0.08625 0.09043 0.09281 0.11979 0.12072 0.12176 0.12866 0.13424 0.14291 0.15208 0.15498 0.15897 0.15981 0.16132 0.16262 0.16474 0.16518 0.20880 0.21272 0.23238 0.25106 0.25705 0.26145 0.26961 0.28094 0.28222 0.29049 0.29157 0.29680 0.29849 0.30853 0.31380 0.31681 0.31840 0.31870 0.32012 0.32069 0.32162 0.32195 0.32345 0.32416 0.32594 0.32612 0.32706 0.32727 0.32846 0.32931 0.33016 0.33122 0.33177 0.33314 0.34360 0.35003 0.36901 0.44254 0.93851 RFO step: Lambda=-2.37023320D-08. 1 2 3 0.00106942 0.00000212 0.00000000 0.00000203 0.00000006 0.00000006 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 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 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 2.79840 2.70391 2.35613 2.93959 2.93776 2.92827 2.87668 2.90301 2.08806 2.08641 2.90297 2.08043 2.08868 2.91948 2.08906 2.09061 2.91935 2.09033 2.08909 2.89642 2.08311 2.08960 2.08477 2.09375 2.07352 2.07727 2.08140 2.08992 2.07964 2.84130 2.08048 2.09007 2.07924 2.00574 1.90272 1.85769 1.92341 1.92241 1.93151 1.92463 1.98186 1.84093 1.85810 1.92905 1.95252 1.89565 1.96857 1.85607 1.84032 1.97124 1.92554 1.89558 1.95182 1.86460 1.93755 1.92818 1.92976 1.84811 1.94810 1.93830 1.86509 1.93236 1.92763 1.84868 2.04569 1.86806 1.85036 1.91824 1.88291 1.89313 1.92947 1.91930 1.91481 1.92351 1.91285 1.86276 1.91313 1.90756 1.90255 1.90625 1.91074 1.92356 1.99321 1.90708 1.82701 1.85093 1.98289 1.90150 2.11014 1.93619 2.23668 1.94962 1.90160 1.92061 1.87527 1.93390 1.88071 1.41365 -0.65578 -2.69017 -0.14159 2.98134 0.92463 -1.19021 3.08083 2.99781 0.88297 -1.12917 -1.19846 2.96989 0.95775 -0.93991 -3.10978 1.16253 -2.97218 1.14114 -0.86974 1.17824 -0.99162 -3.00250 2.92040 -1.20011 0.81811 -1.30255 0.86012 2.87834 0.83427 2.99695 -1.26802 0.93994 3.02861 -1.15118 -1.16596 0.92272 3.02611 2.98576 -1.20875 0.89465 -0.94950 -3.06123 1.21482 1.11518 -0.99654 -3.00368 -3.05324 1.11822 -0.88892 0.98599 -1.17955 3.09515 3.09121 0.92567 -1.08281 -1.06690 3.05075 1.04226 0.94252 3.07041 -1.16908 3.01694 -1.13835 0.90534 -1.22617 0.90172 2.94542 -0.96299 -3.08841 1.14977 1.20588 -0.91954 -2.96454 -3.03527 1.12250 -0.92250 1.10363 -3.07849 -0.99042 -1.03341 1.06765 -3.12746 -3.09447 -0.99341 1.09466 0.52252 -1.54650 2.67825 -2.63944 1.57473 -0.48371 0.00003 -0.00004 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00003 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0.00018 0.00013 0.00008 0.00012 0.00013 -0.00002 0.00012 0.00006 -0.00009 0.00005 0.00016 0.00002 0.00015 0.00000 0.00009 0.00022 -0.00014 -0.00005 0.00007 0.00008 -0.00013 0.00003 -0.00006 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00008 -0.00009 0.00003 -0.00002 -0.00006 0.00003 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00008 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 -0.00004 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00003 0.00014 -0.00002 -0.00001 -0.00006 -0.00002 -0.00004 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00003 0.00004 0.00001 0.00004 -0.00004 -0.00003 0.00000 0.00000 -0.00008 -0.00005 -0.00002 0.00010 0.00006 0.00006 -0.00002 -0.00004 0.00010 -0.00016 0.00006 -0.00036 0.00023 0.00010 -0.00027 -0.00018 -0.00018 -0.00023 -0.00069 0.00003 0.00005 0.00007 0.00000 0.00002 0.00003 0.00000 0.00003 0.00004 0.00014 0.00011 0.00014 0.00021 0.00019 0.00022 0.00017 0.00015 0.00018 0.00013 0.00013 0.00007 0.00008 0.00008 0.00002 0.00012 0.00012 0.00006 0.00003 0.00001 0.00003 0.00002 0.00000 0.00002 -0.00001 -0.00003 -0.00001 -0.00016 -0.00017 -0.00017 -0.00018 -0.00019 -0.00018 -0.00022 -0.00022 -0.00022 -0.00018 -0.00020 -0.00017 -0.00014 -0.00016 -0.00012 -0.00020 -0.00022 -0.00019 0.00009 0.00012 0.00010 0.00010 0.00013 0.00011 0.00010 0.00013 0.00011 0.00008 0.00005 0.00007 0.00012 0.00009 0.00012 0.00009 0.00005 0.00008 0.00005 -0.00006 0.00005 0.00003 -0.00009 0.00002 0.00012 0.00001 0.00012 0.00442 0.00490 0.00484 0.00392 0.00441 0.00434 2.79847 2.70378 2.35616 2.93953 2.93776 2.92827 2.87665 2.90301 2.08805 2.08641 2.90300 2.08042 2.08868 2.91947 2.08906 2.09062 2.91934 2.09032 2.08909 2.89645 2.08312 2.08960 2.08478 2.09375 2.07351 2.07726 2.08140 2.08991 2.07964 2.84128 2.08050 2.09016 2.07915 2.00577 1.90270 1.85763 1.92344 1.92242 1.93153 1.92465 1.98187 1.84093 1.85813 1.92903 1.95253 1.89562 1.96865 1.85607 1.84031 1.97122 1.92552 1.89555 1.95179 1.86462 1.93755 1.92819 1.92978 1.84809 1.94812 1.93832 1.86507 1.93235 1.92764 1.84865 2.04583 1.86804 1.85036 1.91818 1.88289 1.89308 1.92946 1.91932 1.91482 1.92353 1.91284 1.86272 1.91317 1.90757 1.90259 1.90621 1.91071 1.92356 1.99321 1.90699 1.82696 1.85090 1.98299 1.90156 2.11020 1.93616 2.23664 1.94973 1.90144 1.92068 1.87491 1.93414 1.88081 1.41338 -0.65596 -2.69035 -0.14183 2.98065 0.92465 -1.19016 3.08090 2.99780 0.88299 -1.12914 -1.19845 2.96992 0.95779 -0.93978 -3.10967 1.16267 -2.97196 1.14133 -0.86952 1.17842 -0.99147 -3.00232 2.92054 -1.19997 0.81818 -1.30247 0.86021 2.87836 0.83439 2.99707 -1.26797 0.93997 3.02862 -1.15115 -1.16593 0.92272 3.02613 2.98575 -1.20878 0.89464 -0.94967 -3.06140 1.21466 1.11500 -0.99673 -3.00386 -3.05346 1.11800 -0.88914 0.98581 -1.17975 3.09499 3.09107 0.92552 -1.08294 -1.06710 3.05052 1.04207 0.94261 3.07053 -1.16898 3.01703 -1.13822 0.90545 -1.22607 0.90185 2.94553 -0.96291 -3.08836 1.14984 1.20601 -0.91945 -2.96442 -3.03518 1.12255 -0.92242 1.10369 -3.07856 -0.99037 -1.03338 1.06756 -3.12744 -3.09434 -0.99340 1.09478 0.52694 -1.54160 2.68309 -2.63552 1.57913 -0.47936 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.008600 0.001069 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.622595e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 13 11 12 12 4 5 8 10 6 14 15 7 16 17 9 18 19 9 20 21 11 22 23 24 25 26 27 28 29 30 13 31 32 33 1.4808 1.4308 1.2468 1.5556 1.5546 1.5496 1.5223 1.5362 1.105 1.1041 1.5362 1.1009 1.1053 1.5449 1.1055 1.1063 1.5449 1.1062 1.1055 1.5327 1.1023 1.1058 1.1032 1.108 1.0973 1.0992 1.1014 1.1059 1.1005 1.5036 1.1009 1.106 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 4 4 4 5 5 8 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 9 9 18 5 5 5 9 9 20 3 3 3 11 11 22 6 6 6 7 7 24 3 3 3 26 26 27 1 1 1 8 8 29 1 1 2 12 12 12 31 31 32 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 5 8 10 8 10 10 6 14 15 14 15 15 7 16 17 16 17 17 9 18 19 18 19 19 9 20 21 20 21 21 11 22 23 22 23 23 7 24 25 24 25 25 26 27 28 27 28 28 8 29 30 29 30 30 2 13 13 31 32 33 32 33 33 114.9205 109.0179 106.4376 110.2033 110.1462 110.6674 110.2732 113.5523 105.4776 106.4613 110.5264 111.8713 108.6126 112.7906 106.3452 105.4425 112.9437 110.3256 108.6087 111.8313 106.8337 111.0134 110.4766 110.5671 105.8888 111.6179 111.0564 106.8618 110.7161 110.4452 105.9218 117.2092 107.0321 106.0181 109.9069 107.8829 108.4682 110.5505 109.9679 109.7108 110.2088 109.5981 106.728 109.6144 109.2952 109.0082 109.22 109.4774 110.212 114.2024 109.2674 104.6802 106.0502 113.6115 108.9481 120.9022 110.9354 128.1522 111.7052 108.9538 110.0429 107.445 110.8044 107.7569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 11 11 5 5 5 8 8 8 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 8 8 8 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 11 11 11 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 8 29 30 2 13 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 11 22 23 11 22 23 11 22 23 26 27 28 26 27 28 26 27 28 9 18 19 9 18 19 9 18 19 9 20 21 9 20 21 9 20 21 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 1 29 30 1 29 30 1 29 30 31 32 33 31 32 80.996 -37.5734 -154.1351 -8.1127 170.818 52.9771 -68.1942 176.5188 171.7616 50.5903 -64.6967 -68.6664 170.1622 54.8753 -53.853 -178.1771 66.608 -170.2932 65.3827 -49.8323 67.5084 -56.8157 -172.0306 167.3268 -68.761 46.874 -74.6306 49.2815 164.9166 47.8003 171.7125 -72.6524 53.8543 173.5267 -65.9576 -66.8045 52.8678 173.3836 171.0715 -69.2561 51.2596 -54.4026 -175.3953 69.6042 63.8952 -57.0975 -172.098 -174.938 64.0693 -50.9312 56.4931 -67.5831 177.3392 177.1133 53.037 -62.0407 -61.129 174.7948 59.7171 54.0022 175.9216 -66.9833 172.8577 -65.2229 51.8722 -70.2545 51.6649 168.76 -55.1755 -176.953 65.877 69.092 -52.6855 -169.8556 -173.9079 64.3145 -52.8555 63.2335 -176.3847 -56.7471 -59.2098 61.1719 -179.1904 -177.2998 -56.9181 62.7196 29.9381 -88.6081 153.4524 -151.2287 90.2252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:13,10,9,6,7,4,5,8,11,12,3,2,1/E:(4,5)(6,7)/CRV:10.3,11.4,12.1/rA:33OO1N4CCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s3;s1s8;s1s2;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.254403 0.000000 3.144252 3.959742 0.000000 4.508983 4.756185 1.538283 0.000000 2.877902 3.800975 1.533834 2.510607 0.000000 5.538747 5.973059 2.547309 1.530859 2.945410 0.000000 4.307113 5.239879 2.542891 2.945825 1.528951 2.523717 0.000000 2.479402 2.913964 1.530257 2.477039 2.504959 3.861128 3.877484 0.000000 5.393302 5.878909 2.985863 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6.410320 3.990682 1.105937 2.573400 3.971440 4.587223 4.618112 3.934554 4.221886 6.726099 6.352427 6.028785 6.283478 2.458161 2.399976 7.461944 6.531237 5.075444 3.800681 3.920488 0.000000 2.056697 3.734855 2.930068 4.245514 3.731105 5.423569 5.014751 2.216196 5.881873 2.708212 1.100498 3.299286 4.417133 4.659249 4.238247 3.315946 4.210770 6.304774 5.484617 5.020938 5.704362 3.114192 2.549845 6.815217 6.299653 3.774033 2.270670 2.647138 1.795715 0.000000 2.515763 3.309556 5.025488 6.401669 4.147770 7.112897 5.169118 4.763036 6.511416 5.489288 3.989597 2.167285 1.100943 6.387315 7.104161 3.209193 4.128716 8.069247 7.495190 5.474320 4.936664 4.667847 5.806250 7.301161 6.561738 6.120380 4.775539 6.240079 4.453266 4.471784 0.000000 2.906609 2.999387 5.962360 7.332119 5.423634 8.296323 6.662237 5.252505 7.901088 6.429404 4.173363 2.136403 1.106019 7.226889 7.871005 4.554891 5.290587 9.202380 8.707724 6.994966 6.559061 5.117338 6.141694 8.788707 7.890358 7.246044 5.708758 6.955794 4.206867 4.674860 1.779168 0.000000 3.323703 2.694891 5.755644 6.919709 4.923544 7.769369 6.059256 5.182251 7.163420 6.569251 4.573970 2.145985 1.100285 6.615255 7.630615 4.263728 4.490266 8.583268 8.358328 6.624771 5.777375 4.727278 6.164486 8.033114 6.940252 7.283579 6.049408 7.233087 4.689351 5.345588 1.811959 1.782185 0.000000 1.4111215 0.4296834 0.3907668 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= 169 170 170 170 170 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 6637 LenP2D= 22373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.55D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 169 169 169 169 169 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -596.956742227648 -596.957126613200 -0.000384385552 -597.155355815600 -0.198229202400 -597.112226897500 0.043128918099 -597.232607583669 -0.120380686168 -597.242590576490 -0.009982992821 -597.242876682688 -0.000286106198 -597.242892090195 -0.000015407507 -597.242983725762 -0.000091635566 -597.242983666055 0.000000059707 -597.242984145633 -0.000000479578 -597.242984186076 -0.000000040443 -597.242984243757 -0.000000057681 -597.242984245041 -0.000000001284 -597.242984245057 -0.000000000016 -597.242984245079 -0.000000000023 -597.242984245 16 5.945612955556e+02 -3.184811234440e+03 1.088290826897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 402653184 MDV= 296905449 LenX= 296905449 LenY= 296876108 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.60245974e+00 4.40923897e-03 -8.94110181e-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 8 8 7 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 0.008992189 0.025959763 -0.001611959 0.003785188 -0.069667971 0.018795012 0.004043536 -0.005336659 -0.006292070 -0.009714187 -0.015107065 0.004118069 0.010471835 0.016465888 0.012195091 -0.011202762 -0.003822342 -0.001465578 -0.001608456 0.009591459 0.004483911 0.009935626 -0.022753391 0.001327448 -0.010878353 0.004065018 0.010955894 -0.009887644 0.013759733 -0.013419304 -0.001757492 -0.002889774 -0.011197818 -0.003894319 0.053171603 -0.014655588 0.016617135 0.014855177 0.017248905 0.002078820 0.007086390 -0.005358258 0.005483269 0.005946759 0.001234406 -0.008353230 -0.009469654 -0.000810586 -0.004411137 -0.001482653 -0.007301947 0.005637851 0.001517865 -0.002253910 0.001275008 -0.000962638 0.001134315 0.000867813 -0.001345641 0.000177153 0.001717368 -0.004159531 -0.004113401 -0.007073691 0.010089967 -0.009457812 -0.003599373 0.008168895 0.002943649 0.003273069 -0.001865774 -0.002096826 0.001924942 -0.000737650 -0.001906136 0.005880963 -0.004465114 0.002003202 -0.000772278 -0.003690797 0.005270041 0.002342555 -0.003848031 0.004905816 -0.006806707 -0.000462824 -0.000128626 0.000379368 -0.008729044 -0.001757771 -0.002476900 -0.004539493 -0.002252992 -0.002311070 -0.002448553 -0.000218841 0.000041064 -0.002893918 -0.000493487 0.069667971 0.011748404 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -597.256735077932 -597.256848598478 -0.000113520546 -597.257189658766 -0.000341060288 -597.257189485969 0.000000172796 -597.257189826554 -0.000000340584 -597.257190435708 -0.000000609154 -597.257190449443 -0.000000013735 -597.257190450078 -0.000000000636 -597.257190450151 -0.000000000073 -597.257190450166 -0.000000000015 -597.257190450 10 5.942582232654e+02 -3.152027424457e+03 1.072133181552e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 402653184 MDV= 296905449 LenX= 296905449 LenY= 296876108 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= 14535 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.936177 -18.888838 -14.276593 -10.156014 -10.108411 -10.105190 -10.103907 -10.097121 -10.096795 -10.048297 -10.046031 -10.034857 -10.018387 -1.135514 -1.077747 -1.058597 -0.891701 -0.857342 -0.856874 -0.823924 -0.800927 -0.751630 -0.735980 -0.714358 -0.660812 -0.651703 -0.626385 -0.608257 -0.594625 -0.574365 -0.568561 -0.564111 -0.548829 -0.537530 -0.532845 -0.521244 -0.515534 -0.514365 -0.506670 -0.502055 -0.498836 -0.489053 -0.469925 -0.469003 -0.449272 -0.441147 -0.434420 -0.431386 -0.429902 -0.389226 -0.355004 -0.173543 -0.129690 -0.092803 -0.084141 -0.079201 -0.077960 -0.070080 -0.057707 -0.049297 -0.040089 -0.033731 -0.030269 -0.013099 -0.010950 -0.003611 0.003188 0.006173 0.015258 0.021035 0.028937 0.036839 0.040186 0.044726 0.048969 0.052559 0.056502 0.064798 0.066041 0.069869 0.079956 0.084643 0.094077 0.105973 0.121320 0.127349 0.136339 0.140931 0.145226 0.157123 0.159267 0.169855 0.179340 0.181265 0.188895 0.199920 0.209000 0.217123 0.234168 0.243601 0.253374 0.270079 0.282581 0.288288 0.301643 0.314297 0.324196 0.345264 0.360983 0.366319 0.372371 0.382949 0.412788 0.441278 0.477360 0.520102 0.530060 0.566385 0.611570 0.619411 0.653178 0.695049 0.709536 0.724242 0.740449 0.753033 0.755787 0.788536 0.799705 0.813804 0.846777 0.854236 0.862356 0.876803 0.910902 0.927190 0.940507 0.962076 0.968287 0.978754 0.991941 1.001040 1.012417 1.036419 1.047628 1.049927 1.073447 1.083759 1.131319 1.160196 1.175629 1.224980 1.268999 1.294884 1.423595 1.523145 1.594479 22.239534 22.291146 22.370411 22.403818 22.413487 22.453602 22.477255 22.498038 22.516198 22.527243 31.307304 41.369843 41.397072 29.116193 29.116741 22.049963 15.958097 15.956639 15.958064 15.957405 15.957102 15.955697 15.957155 15.957089 15.958031 15.954667 2.467697 1.809380 2.771943 1.386771 1.503719 1.482389 1.441429 1.538867 1.559020 1.404712 1.540508 1.274812 1.478699 1.284853 1.197633 1.331645 1.226142 1.117192 1.334605 1.612975 1.226954 1.309269 1.345777 1.272892 1.271846 1.310950 1.216018 1.342817 1.439578 1.183254 1.190942 1.452334 1.927043 1.426685 1.627904 1.164772 2.353995 2.448245 2.230482 1.864139 1.905810 1.604980 1.639681 1.797783 1.412819 1.426049 1.227188 1.203260 1.414082 1.011386 1.211425 1.278645 1.541169 1.247142 1.310582 1.567591 1.344425 1.365706 1.511885 1.287237 1.280846 1.343280 1.346575 1.340752 1.403610 1.398136 1.324695 1.311684 1.921244 1.432693 1.339230 1.356627 1.296308 1.524929 1.348296 1.522814 1.399557 1.548841 1.662049 1.615739 1.415807 1.826301 1.840048 1.726335 1.743147 2.056685 1.440563 1.394405 2.129921 2.257484 2.216267 2.106158 1.642362 1.855344 1.881289 1.995495 1.977844 2.626906 2.456669 2.067695 1.896001 1.610938 2.586870 2.149287 2.399847 2.530256 2.652684 2.465845 2.789884 2.478683 2.828641 2.917450 2.963408 2.812141 2.910015 2.998444 2.939266 3.026580 3.053222 3.078810 2.969809 2.758212 2.608356 2.661636 2.678588 2.583030 2.636841 2.709123 2.614853 2.641202 2.742918 2.713530 2.833911 2.749543 2.778906 2.807485 2.709247 2.852425 2.952741 2.748686 2.887933 4.387508 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13244 0.85926 0.95236 0.90231 1.16051 1.15868 1.08535 0.37573 0.37101 0.27316 1.13255 0.85913 0.97847 0.86063 1.13478 1.06727 1.17208 0.39841 0.21154 0.40263 1.15950 0.83079 0.83022 0.78741 0.99071 0.99298 0.99032 0.18317 0.15136 0.16090 1.17440 0.81407 0.73780 0.64155 0.80295 0.83760 0.96418 0.03752 0.09467 0.23223 1.17439 0.81405 0.73769 0.65064 0.94732 0.88298 0.77850 0.11233 0.15292 0.09359 1.17424 0.81425 0.72062 0.64439 0.86824 0.90991 0.89831 0.10693 0.17813 0.13104 1.17424 0.81424 0.72003 0.64824 0.84995 0.89581 0.93149 0.05312 0.12422 0.22912 1.17437 0.81406 0.73825 0.62793 0.79269 0.84725 0.97897 0.02425 0.09753 0.25498 1.17426 0.81431 0.72182 0.63141 0.90176 0.88412 0.88104 0.15862 0.12969 0.10178 1.17426 0.81423 0.73626 0.72132 0.98265 0.90101 0.79949 0.20777 0.16616 0.09817 1.17436 0.81416 0.74084 0.65711 0.88267 0.86264 0.85623 0.10294 0.15730 0.12318 1.17475 0.81397 0.81828 0.23606 0.74985 0.89319 0.76408 0.11924 0.03666 0.08916 1.17415 0.81435 0.72730 0.72272 0.92450 0.89512 0.93536 0.19079 0.15252 0.19853 0.51165 0.22347 0.51201 0.22465 0.50929 0.19557 0.51213 0.23427 0.50721 0.23044 0.51289 0.25205 0.51282 0.24933 0.50737 0.23328 0.50698 0.18208 0.50852 0.22279 0.51151 0.22601 0.51096 0.27274 0.50937 0.21794 0.50867 0.20590 0.50834 0.22522 0.50245 0.21708 0.51338 0.22573 0.50344 0.24890 0.49704 0.22611 0.50130 0.23306 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 O O N 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 -0.270822 -0.217490 -0.077366 -0.336979 -0.344423 -0.446058 -0.440447 -0.350301 -0.398797 -0.601324 -0.371444 0.304748 -0.735333 0.264878 0.263340 0.295134 0.253600 0.262352 0.235067 0.237842 0.259351 0.310941 0.268689 0.262481 0.216298 0.272686 0.285424 0.266440 0.280475 0.260892 0.247658 0.276849 0.265637 1.00000 -1.85518155e+00 -3.15144346e-03 -8.38599447e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7154 -0.0080 -2.1315 5.1748 -52.4247 -72.5735 -65.4889 8.4628 0.6401 6.5750 11.0710 -9.0778 -1.9932 8.4628 0.6401 6.5750 15.5788 29.1077 -14.2825 -8.1254 33.5038 8.2614 5.6610 10.9224 -6.3045 12.7337 -2392.3961 -492.9546 -578.4405 101.7094 -5.7154 0.6004 -62.8558 -5.2338 -67.3147 -537.3322 -520.7218 -176.3451 20.4846 -14.4760 -6.6030 0 -597.2571905 4.551E-9 1.638E-5 8.2310123,-6.7491198,-1.4818925,6.2918598,0.4758977,4.8883818 C01 [X(C10H20N1O2)] -1.70263 0.2571121 -0.8526639 @ 0.000044922 0.000006285 0.000049567 0.000019174 -0.000013952 0.000008848 -0.000019398 -0.000011765 -0.000007533 0.000029219 0.000014937 -0.000004514 -0.000002720 -0.000000614 -0.000005245 -0.000001426 -0.000006101 0.000002966 -0.000010256 -0.000003943 -0.000000682 -0.000001729 0.000016591 0.000003618 -0.000000516 -0.000002768 -0.000012775 0.000008348 -0.000011744 0.000013238 -0.000005889 -0.000034566 -0.000042412 -0.000053323 0.000047188 -0.000023820 -0.000065242 0.000008470 0.000056131 0.000001307 -0.000001901 -0.000000205 0.000001805 -0.000009564 -0.000000265 -0.000004808 0.000001282 0.000000311 -0.000000866 0.000001209 0.000001270 -0.000000491 -0.000003818 -0.000005857 0.000000548 -0.000005940 -0.000006091 -0.000004465 -0.000001398 0.000001670 -0.000003501 0.000000446 -0.000002083 0.000004151 -0.000002544 0.000006450 0.000007299 -0.000002402 0.000001767 -0.000004911 -0.000006009 -0.000002254 -0.000003105 -0.000002373 -0.000001129 0.000002931 -0.000001911 -0.000008519 -0.000003455 -0.000000248 -0.000000567 0.000000967 -0.000001127 -0.000004889 0.000005692 0.000006637 0.000013050 0.000008984 0.000006899 0.000006630 0.000014994 0.000007705 -0.000015931 0.000017697 0.000007412 -0.000006062 0.000018064 -0.000000372 -0.000014686 166.11249999999995 AuxInfo=1/0/N:13,10,9,6,7,4,5,8,11,12,3,2,1/E:(4,5)(6,7)/CRV:10.3,11.4,12.1/rA:33OO1N4CCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s3;s1s8;s1s2;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000217310 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H20NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 1 1 AuxInfo=1/0/N:13,10,9,6,7,4,5,8,11,12,3,2,1/E:(4,5)(6,7)/CRV:10.3,11.4,12.1/rA:33OO1N4CCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s3;s1s8;s1s2;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22497.inp" -scrdir="/scratch/" chk=000217310-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 000217310 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 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000322 0.000093 0.081124 0.030192 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.114823e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 888.3788498134 170 392 170 51 51 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 33 33 33 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 0 166.11249999999995 AuxInfo=1/0/N:13,10,9,6,7,4,5,8,11,12,3,2,1/E:(4,5)(6,7)/CRV:10.3,11.4,12.1/rA:33OO1N4CCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s3;s1s8;s1s2;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331152 0.000000 3.187473 4.301877 0.000000 4.633408 5.288980 1.555563 0.000000 3.102073 4.175496 1.554597 2.532312 0.000000 5.691142 6.519862 2.586401 1.536208 2.968452 0.000000 4.520645 5.655081 2.574258 2.961213 1.536184 2.539480 0.000000 2.530443 3.167485 1.549573 2.486993 2.545059 3.890489 3.922264 0.000000 5.631323 6.424889 3.029004 2.551839 2.548539 1.544925 1.544851 4.380120 0.000000 3.597305 5.281195 1.522273 2.524416 2.530726 3.134326 3.116200 2.520551 3.735717 0.000000 1.480849 2.714255 2.631037 3.910458 3.270233 5.195889 4.721961 1.532720 5.535039 2.999784 0.000000 1.430845 1.246807 4.079038 5.330035 3.741070 6.419753 5.172332 3.228921 6.197612 4.829106 2.454760 0.000000 2.417727 2.476151 5.178343 6.488997 4.485435 7.383870 5.698296 4.598224 6.902325 5.803327 3.770663 1.503552 0.000000 4.741481 4.892799 2.134965 1.104952 2.772529 2.184315 3.360450 2.563684 2.839431 3.437859 4.079251 5.147438 6.337901 0.000000 5.066833 5.736579 2.147584 1.104079 3.468225 2.200589 3.953405 2.703080 3.520584 2.674573 4.061417 5.854430 7.124922 1.794058 0.000000 2.369420 3.862119 2.142916 3.465214 1.100915 3.970833 2.211432 2.775425 3.524559 2.695497 2.940453 3.132552 3.680541 3.746624 4.266031 0.000000 3.273594 3.674642 2.133888 2.757458 1.105285 3.335061 2.181989 2.632251 2.809950 3.444282 3.486127 3.487922 4.271213 2.536914 3.746271 1.791718 0.000000 6.619926 7.209228 3.507293 2.136735 3.944575 1.105482 3.501189 4.614647 2.191758 4.116529 6.028312 7.252542 8.271513 2.456713 2.522593 4.993153 4.112524 0.000000 6.010839 7.155621 2.932396 2.191504 3.452687 1.106304 2.877997 4.335925 2.193529 2.906805 5.477781 6.929001 7.859111 3.104582 2.505569 4.287867 4.081327 1.765118 0.000000 4.785370 6.286060 2.902013 3.423171 2.191911 2.870129 1.106153 4.348817 2.195246 2.864255 4.967419 5.660488 6.125322 4.083921 4.236401 2.533294 3.105140 3.892829 2.770916 0.000000 4.845872 5.843752 3.499954 3.947917 2.137098 3.501870 1.105497 4.672183 2.191304 4.094780 5.330631 5.292579 5.552908 4.157261 4.987866 2.523339 2.471582 4.346839 3.894403 1.765393 0.000000 2.791296 2.618841 2.148714 2.746972 2.651776 4.114256 4.053249 1.102335 4.396933 3.447939 2.171392 2.984372 4.360925 2.364266 3.161974 2.997619 2.264078 4.715851 4.791715 4.719035 4.639330 0.000000 3.452335 3.905729 2.137644 2.540487 3.459467 4.044403 4.671969 1.105766 4.870771 2.817509 2.147746 4.145784 5.577800 2.661601 2.292927 3.800774 3.562305 4.598169 4.415437 5.028976 5.533535 1.791680 0.000000 6.591082 7.478303 4.023792 3.503326 3.503410 2.183563 2.186577 5.440502 1.103214 4.487881 6.549086 7.189009 7.787230 3.852937 4.356187 4.368907 3.827135 2.564426 2.480572 2.492638 2.561455 5.498248 5.897823 0.000000 5.820723 6.210857 3.452770 2.856202 2.841317 2.183806 2.182290 4.539729 1.107964 4.480235 5.771764 6.139838 6.840004 2.698989 3.877454 3.859126 2.653691 2.478137 3.098960 3.100298 2.481721 4.283138 5.055349 1.774346 0.000000 4.513013 6.206238 2.154695 2.704407 2.819552 2.731175 2.818153 3.470230 3.298797 1.097257 4.067991 5.710984 6.562768 3.737450 2.929846 3.125820 3.817302 3.727484 2.197207 2.295181 3.833806 4.279020 3.737624 3.830238 4.232276 0.000000 3.023659 5.051637 2.152097 3.476639 2.701006 4.072927 3.407877 2.826506 4.386267 1.099243 2.740672 4.379083 5.181104 4.264804 3.711141 2.400344 3.663840 5.110804 3.852826 3.045592 4.197774 3.750261 3.333572 5.109055 5.109438 1.790651 0.000000 4.075347 5.627190 2.150037 2.797271 3.480354 3.597115 4.131280 2.673801 4.521385 1.101428 3.118143 5.316351 6.430638 3.711745 2.489548 3.670702 4.256526 4.406136 3.292160 3.897992 5.148076 3.713436 2.536284 5.267682 5.225958 1.795290 1.805017 0.000000 2.120572 2.439735 3.526981 4.593290 4.210110 5.999745 5.704365 2.123592 6.410320 3.990682 1.105936 2.573399 3.971440 4.587223 4.618112 3.934554 4.221885 6.726099 6.352427 6.028785 6.283478 2.458161 2.399976 7.461945 6.531237 5.075444 3.800680 3.920488 0.000000 2.056697 3.734855 2.930068 4.245514 3.731105 5.423569 5.014751 2.216197 5.881874 2.708212 1.100498 3.299286 4.417133 4.659249 4.238247 3.315945 4.210769 6.304774 5.484617 5.020939 5.704362 3.114193 2.549844 6.815218 6.299653 3.774033 2.270670 2.647139 1.795715 0.000000 2.515762 3.309555 5.025488 6.401668 4.147770 7.112897 5.169118 4.763037 6.511416 5.489288 3.989598 2.167285 1.100943 6.387315 7.104161 3.209193 4.128716 8.069247 7.495191 5.474321 4.936664 4.667847 5.806249 7.301160 6.561738 6.120379 4.775539 6.240079 4.453266 4.471784 0.000000 2.906609 2.999387 5.962360 7.332119 5.423634 8.296323 6.662238 5.252506 7.901088 6.429405 4.173364 2.136403 1.106020 7.226890 7.871005 4.554891 5.290587 9.202380 8.707724 6.994967 6.559062 5.117338 6.141693 8.788708 7.890359 7.246044 5.708758 6.955794 4.206867 4.674860 1.779169 0.000000 3.323702 2.694890 5.755643 6.919707 4.923544 7.769369 6.059255 5.182251 7.163420 6.569251 4.573970 2.145985 1.100285 6.615255 7.630615 4.263728 4.490265 8.583268 8.358328 6.624771 5.777375 4.727278 6.164484 8.033114 6.940252 7.283578 6.049408 7.233088 4.689351 5.345588 1.811960 1.782186 0.000000 C10H20NO2(1+) 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 0 166.11249999999995 AuxInfo=1/0/N:13,10,9,6,7,4,5,8,11,12,3,2,1/E:(4,5)(6,7)/CRV:10.3,11.4,12.1/rA:33OO1N4CCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s3;s1s8;s1s2;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4111216 0.4296834 0.3907668 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= 7021 NPrTT= 34786 LenC2= 6637 LenP2D= 22373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.55D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 169 169 169 169 169 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -596.962897950051 -596.909507704188 0.053390245864 -597.131488071630 -0.221980367442 -597.059141150990 0.072346920640 -597.227001963713 -0.167860812723 -597.256385976771 -0.029384013058 -597.256836611362 -0.000450634591 -597.256937950449 -0.000101339086 -597.256943887038 -0.000005936590 -597.257139158492 -0.000195271454 -597.257139495203 -0.000000336711 -597.257139484163 0.000000011040 -597.257139524237 -0.000000040074 -597.257139533309 -0.000000009072 -597.257139533939 -0.000000000629 -597.257139534016 -0.000000000078 -597.257139534012 0.000000000004 -597.257139534 17 5.942584077915e+02 -3.152027792647e+03 1.072133395508e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248044. IVT= 107644 IEndB= 107644 NGot= 939524096 MDV= 833776073 LenX= 833776073 LenY= 833746732 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= 14535 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108149960. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.07D-15 1.00D-09 XBig12= 1.14D+02 4.59D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.07D-15 1.00D-09 XBig12= 2.29D+01 1.32D+00. 99 vectors produced by pass 2 Test12= 6.07D-15 1.00D-09 XBig12= 6.04D-02 2.10D-02. 99 vectors produced by pass 3 Test12= 6.07D-15 1.00D-09 XBig12= 1.10D-05 2.77D-04. 43 vectors produced by pass 4 Test12= 6.07D-15 1.00D-09 XBig12= 4.36D-10 1.67D-06. 3 vectors produced by pass 5 Test12= 6.07D-15 1.00D-09 XBig12= 1.27D-14 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 442 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.292 -4.591 111.706 0.285 1.705 101.369 176.502 -8.747 175.518 8.492 6.253 194.841 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1748.400S Wed Dec 6 18:46:53 2017 -18.93616 -18.88883 -14.27659 -10.15600 -10.10841 -10.10518 -10.10391 -10.09712 -10.09680 -10.04829 -10.04603 -10.03486 -10.01839 -1.13550 -1.07775 -1.05859 -0.89169 -0.85734 -0.85688 -0.82393 -0.80092 -0.75163 -0.73599 -0.71436 -0.66081 -0.65169 -0.62638 -0.60826 -0.59463 -0.57436 -0.56856 -0.56411 -0.54882 -0.53753 -0.53284 -0.52124 -0.51554 -0.51437 -0.50667 -0.50206 -0.49884 -0.48905 -0.46993 -0.46900 -0.44926 -0.44114 -0.43442 -0.43139 -0.42990 -0.38921 -0.35500 -0.17354 -0.12969 -0.09280 -0.08414 -0.07920 -0.07797 -0.07008 -0.05770 -0.04929 -0.04009 -0.03372 -0.03027 -0.01310 -0.01095 -0.00361 0.00319 0.00617 0.01526 0.02103 0.02894 0.03684 0.04019 0.04473 0.04897 0.05256 0.05651 0.06480 0.06604 0.06987 0.07995 0.08466 0.09408 0.10597 0.12132 0.12735 0.13634 0.14093 0.14522 0.15713 0.15927 0.16986 0.17935 0.18127 0.18890 0.19993 0.20901 0.21713 0.23418 0.24358 0.25335 0.27008 0.28257 0.28826 0.30165 0.31429 0.32417 0.34527 0.36098 0.36632 0.37237 0.38295 0.41279 0.44131 0.47735 0.52011 0.53007 0.56638 0.61158 0.61940 0.65314 0.69507 0.70954 0.72425 0.74045 0.75303 0.75580 0.78854 0.79972 0.81381 0.84677 0.85424 0.86236 0.87679 0.91090 0.92719 0.94051 0.96208 0.96829 0.97875 0.99195 1.00104 1.01241 1.03641 1.04763 1.04993 1.07345 1.08376 1.13132 1.16019 1.17565 1.22497 1.26900 1.29487 1.42359 1.52315 1.59451 22.23954 22.29115 22.37042 22.40382 22.41349 22.45360 22.47726 22.49804 22.51620 22.52725 31.30730 41.36986 41.39708 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 O O N 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 -0.270851 -0.217511 -0.077346 -0.337211 -0.344429 -0.445882 -0.440602 -0.350313 -0.398748 -0.601330 -0.371411 0.304819 -0.735288 0.264921 0.263404 0.295168 0.253609 0.262329 0.235020 0.237894 0.259377 0.310962 0.268659 0.262482 0.216288 0.272674 0.285432 0.266446 0.280458 0.260867 0.247628 0.276847 0.265637 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.270851 -0.217511 -0.077346 0.191114 0.204348 0.051467 0.056670 0.229308 0.080022 0.223222 0.169914 0.304819 0.054824 1.00000 1.71350958e+00 -5.28817348e-01 6.90561724e-01 1.28291680e+02 -4.59147739e+00 1.11706300e+02 2.85425159e-01 1.70547477e+00 1.01369473e+02 -9.6561 -0.0007 -0.0005 0.0003 5.2063 12.2805 26.7352 36.1012 51.2011 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4932 35.7240 51.1773 66.8792 123.3495 148.9131 191.5800 213.8763 231.7586 264.7004 311.6958 329.0522 343.3438 390.0254 412.9715 421.5384 440.7766 466.1234 506.6306 552.5860 578.2092 621.5613 669.5442 731.8894 770.7739 813.5017 835.2029 845.3702 860.7281 899.2991 929.3892 941.5553 967.9101 981.3406 994.4347 1006.9640 1039.0246 1044.3194 1062.1344 1083.2124 1112.9779 1116.7061 1163.5136 1171.8932 1177.3025 1181.5753 1215.0470 1252.0147 1267.3432 1281.2918 1300.6895 1323.2665 1337.5040 1347.2217 1354.9976 1361.9285 1373.0620 1382.6711 1390.8410 1397.7649 1428.3082 1442.8804 1448.1540 1451.2624 1452.2613 1462.1291 1468.6743 1469.8614 1471.6029 1486.3481 1489.1538 1498.7142 1669.8669 2994.9498 3005.7875 3006.9741 3007.8089 3014.8678 3020.1253 3023.3176 3028.8821 3033.5493 3060.8779 3063.4362 3078.4709 3090.5880 3098.7660 3099.1390 3110.6640 3116.3821 3142.9354 3143.6260 3163.4635 3.0126 2.5139 1.4512 3.4054 3.2245 3.2325 1.5194 2.4766 3.9838 1.6826 2.5985 2.2238 1.8621 2.1600 2.1182 2.9020 2.5005 2.9730 2.2988 2.0155 2.8178 3.5740 3.1980 3.8823 1.6871 3.2455 1.9658 2.1705 1.9442 3.1726 1.5855 2.2176 1.9336 2.0666 2.1023 2.2544 1.7469 2.1764 2.6840 2.2328 1.8712 1.1764 2.3725 2.8589 1.4425 1.7074 1.4305 1.2057 1.2333 1.1275 1.1954 1.3545 1.2482 1.3229 1.4218 1.3870 1.3710 1.2269 1.2209 1.3365 1.1472 1.0870 1.0505 1.0610 1.0825 1.0644 1.0789 1.0744 1.0901 1.0759 1.0844 1.0568 9.7702 1.0680 1.0624 1.0624 1.0397 1.0603 1.0618 1.0627 1.0615 1.0370 1.0993 1.0973 1.1006 1.1071 1.1039 1.0929 1.1050 1.1014 1.1045 1.1028 1.1026 0.0012 0.0019 0.0022 0.0090 0.0289 0.0422 0.0329 0.0667 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