Gaussian 09 GINC-KIMIK2158 CBGUSER 000151105 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 178.12319999999994 0 1 AuxInfo=1/0/N:8,9,11,13,6,5,10,4,7,14,12,3,2,1/E:(1,2)/CRV:3.3,4.3,7.3,9.3,10.3,11.3/rA:31OONCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s4;s4;s7;s7;s1s10;s11;s2s12s13;s4;s5;s5;s6;s6;s3;s8;s8;s8;s9;s9;s9;s10;s11;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26532.inp" -scrdir="/scratch/" chk=000151105.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000151105 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 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 12 30 14 31 4 5 20 8 9 15 6 16 17 7 18 19 10 11 21 22 23 24 25 26 12 27 13 28 14 14 29 1.3623 0.9726 1.3623 0.973 1.4621 1.4547 1.0196 1.526 1.5255 1.0977 1.5291 1.0976 1.0948 1.508 1.0982 1.0983 1.3866 1.3867 1.0965 1.0961 1.0945 1.0958 1.0956 1.0959 1.3949 1.087 1.3949 1.0862 1.3948 1.395 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 4 4 5 3 3 3 8 8 9 3 3 3 6 6 16 5 5 5 7 7 18 6 6 10 4 4 4 21 21 22 4 4 4 24 24 25 7 7 12 7 7 13 1 1 10 11 11 14 2 2 12 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 30 31 5 20 20 8 9 15 9 15 15 6 16 17 16 17 17 7 18 19 18 19 19 10 11 11 21 22 23 22 23 23 24 25 26 25 26 26 12 27 27 13 28 28 10 14 14 14 29 29 12 13 13 109.0238 108.315 110.7424 109.7803 109.7552 110.2883 109.4423 109.7775 111.0513 108.8263 107.402 110.9889 110.353 111.5134 109.5884 106.6291 107.6398 111.5267 110.3266 110.2956 109.4345 109.4075 105.6783 119.4139 119.3921 121.194 110.2453 111.8646 112.517 107.1191 106.0066 108.7827 111.0915 110.7469 111.4822 107.5197 107.9976 107.8406 119.4114 120.3695 120.219 119.3961 121.1518 119.452 119.4649 120.5414 119.9937 120.004 119.6435 120.3526 120.5602 119.4391 120.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 31 31 5 5 5 20 20 20 4 4 4 20 20 20 3 3 3 9 9 9 15 15 15 3 3 3 8 8 8 15 15 15 3 3 3 16 16 16 17 17 17 5 5 18 18 19 19 6 6 11 11 6 6 10 10 7 7 27 27 7 7 28 28 1 1 10 10 11 11 29 29 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 14 14 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 10 14 12 13 8 9 15 8 9 15 6 16 17 6 16 17 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 7 18 19 7 18 19 7 18 19 10 11 10 11 10 11 12 27 12 27 13 28 13 28 1 14 1 14 14 29 14 29 2 13 2 13 2 12 2 12 0.0025 -179.9987 -0.0081 -179.9926 -59.5682 177.9785 60.3352 179.0801 56.6268 -61.0165 179.9041 -58.4065 61.1736 -58.7294 62.96 -177.4598 -167.706 -48.6239 74.1907 -46.2034 72.8787 -164.3067 71.818 -169.0999 -46.2853 -59.0318 -178.4464 61.4774 178.9716 59.557 -60.5192 60.0904 -59.3242 -179.4004 -179.0771 59.0828 -57.2929 58.7873 -63.0528 -179.4285 -57.4423 -179.2824 64.342 -90.0015 89.9826 32.3529 -147.6631 147.7019 -32.314 179.9797 0.1115 -0.004 -179.8723 -179.9945 -0.1087 -0.0108 179.8751 -179.9895 0.0116 -0.1211 179.8801 0.018 179.9745 -179.8698 0.0867 0.0123 179.9968 -179.9889 -0.0044 179.9742 -0.0105 0.018 -179.9667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 186 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 31 31 31 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= 35325 LenC2= 6262 LenP2D= 20755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00211 0.00385 0.00417 0.00660 0.00678 0.01609 0.02155 0.02156 0.02160 0.02163 0.02179 0.02189 0.02191 0.02206 0.02216 0.02246 0.02374 0.04156 0.04383 0.04446 0.04975 0.05530 0.05541 0.05571 0.05622 0.05667 0.05685 0.06024 0.08898 0.09150 0.11991 0.12731 0.12858 0.14984 0.15975 0.15986 0.15999 0.16003 0.16017 0.16038 0.16077 0.16146 0.16303 0.16837 0.17671 0.18407 0.20453 0.22023 0.22097 0.23124 0.24333 0.24746 0.24952 0.25040 0.26271 0.29241 0.29888 0.30836 0.32017 0.33864 0.33881 0.33934 0.33951 0.34098 0.34110 0.34127 0.34199 0.34247 0.34382 0.34544 0.35132 0.35227 0.35247 0.37589 0.38647 0.42121 0.43049 0.43680 0.44427 0.46746 0.47233 0.49222 0.51504 0.52786 0.52858 0.54810 RFO step: Lambda=-1.55032890D-08. 1 2 0.00070792 0.00000026 0.00000014 0.00000000 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 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 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 2.67819 1.86431 2.64608 1.87729 2.81294 2.79320 1.94864 2.91904 2.91466 2.11950 2.92987 2.11731 2.08936 2.87363 2.09700 2.08908 2.68418 2.67968 2.08934 2.08806 2.08766 2.09303 2.08709 2.08884 2.65709 2.07652 2.67160 2.07128 2.68243 2.65866 2.06736 1.95299 1.89510 2.02816 1.92756 1.93038 1.93186 1.89554 1.93434 1.93354 1.88150 1.88680 1.92692 1.97194 1.90258 1.90451 1.89627 1.85916 1.96223 1.89670 1.87969 1.92339 1.93311 1.86549 2.10649 2.11019 2.06600 1.92682 1.91512 1.95286 1.90083 1.87865 1.88827 1.94356 1.93306 1.92059 1.88154 1.88878 1.89484 2.09787 2.08982 2.09548 2.11909 2.08258 2.08150 2.18442 1.98645 2.11231 2.09101 2.12166 2.07050 2.10158 2.10151 2.08008 0.00343 3.14060 0.00089 3.13705 -1.24311 2.91381 0.84359 2.82329 0.69703 -1.37319 -3.11198 -0.97385 1.08947 -0.89660 1.24153 -2.97833 -3.11370 -1.01852 1.07760 -1.00991 1.08526 -3.10180 1.05129 -3.13672 -1.04059 -1.04844 3.14116 1.04596 3.10951 1.01593 -1.07928 1.05153 -1.04205 -3.13726 -3.10980 1.03946 -0.97545 0.99621 -1.13771 3.13057 -1.02424 3.12502 1.11011 -1.55068 1.55610 0.56806 -2.60834 2.62865 -0.54775 3.10603 -0.04154 -0.00162 3.13400 -3.10493 0.04166 0.00265 -3.13395 3.13639 -0.00048 0.00079 -3.13608 -0.00155 -3.13682 3.13505 -0.00021 0.00046 -3.13577 3.13783 0.00160 -3.13682 -0.00059 -0.00137 3.13486 0.00004 0.00000 -0.00004 -0.00001 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-0.00003 0.00004 0.00003 -0.00010 -0.00002 -0.00004 -0.00071 -0.00072 -0.00067 -0.00066 -0.00067 -0.00061 0.00019 0.00020 0.00020 0.00014 0.00014 0.00015 0.00013 0.00013 0.00014 0.00035 0.00037 0.00035 0.00040 0.00043 0.00040 0.00039 0.00041 0.00039 0.00010 0.00006 0.00013 0.00009 0.00005 0.00012 0.00008 0.00004 0.00011 0.00001 -0.00001 0.00001 -0.00001 0.00006 0.00005 -0.00002 -0.00004 0.00000 -0.00003 0.00002 0.00003 0.00000 0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00007 -0.00003 -0.00006 -0.00005 -0.00002 -0.00001 0.00003 0.00002 0.00001 0.00002 0.00000 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00010 0.00006 0.00004 0.00005 0.00008 -0.00001 0.00000 -0.00008 -0.00005 0.00005 0.00004 -0.00001 -0.00003 -0.00003 -0.00003 -0.00002 0.00001 0.00005 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-0.00009 0.00004 0.00004 0.00001 0.00001 0.00004 0.00004 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 2.67833 1.86431 2.64598 1.87728 2.81288 2.79312 1.94860 2.91906 2.91468 2.11949 2.92994 2.11730 2.08935 2.87361 2.09700 2.08908 2.68424 2.67963 2.08935 2.08805 2.08767 2.09303 2.08709 2.08883 2.65704 2.07651 2.67164 2.07128 2.68246 2.65863 2.06736 1.95294 1.89509 2.02829 1.92763 1.93044 1.93189 1.89561 1.93437 1.93349 1.88146 1.88675 1.92694 1.97200 1.90259 1.90447 1.89622 1.85915 1.96224 1.89667 1.87966 1.92339 1.93317 1.86548 2.10645 2.11022 2.06601 1.92681 1.91510 1.95288 1.90083 1.87863 1.88829 1.94357 1.93306 1.92063 1.88151 1.88876 1.89483 2.09781 2.08979 2.09557 2.11912 2.08261 2.08144 2.18439 1.98639 2.11240 2.09100 2.12156 2.07060 2.10155 2.10159 2.08003 0.00335 3.14051 0.00084 3.13701 -1.24318 2.91373 0.84351 2.82296 0.69670 -1.37353 -3.11312 -0.97497 1.08838 -0.89747 1.24067 -2.97916 -3.11378 -1.01862 1.07752 -1.00992 1.08524 -3.10180 1.05117 -3.13685 -1.04071 -1.04806 3.14156 1.04634 3.10983 1.01627 -1.07896 1.05196 -1.04160 -3.13683 -3.10993 1.03935 -0.97552 0.99601 -1.13789 3.13042 -1.02438 3.12490 1.11002 -1.55064 1.55614 0.56807 -2.60833 2.62869 -0.54771 3.10603 -0.04153 -0.00161 3.13401 -3.10492 0.04165 0.00265 -3.13396 3.13638 -0.00048 0.00078 -3.13609 -0.00156 -3.13682 3.13505 -0.00021 0.00047 -3.13577 3.13783 0.00160 -3.13682 -0.00058 -0.00137 3.13486 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.002827 0.000708 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.551251e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 12 30 14 31 4 5 20 8 9 15 6 16 17 7 18 19 10 11 21 22 23 24 25 26 12 27 13 28 14 14 29 1.4172 0.9865 1.4002 0.9934 1.4885 1.4781 1.0312 1.5447 1.5424 1.1216 1.5504 1.1204 1.1056 1.5207 1.1097 1.1055 1.4204 1.418 1.1056 1.105 1.1047 1.1076 1.1044 1.1054 1.4061 1.0988 1.4137 1.0961 1.4195 1.4069 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 14 4 4 5 3 3 3 8 8 9 3 3 3 6 6 16 5 5 5 7 7 18 6 6 10 4 4 4 21 21 22 4 4 4 24 24 25 7 7 12 7 7 13 1 1 10 11 11 14 2 2 12 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 30 31 5 20 20 8 9 15 9 15 15 6 16 17 16 17 17 7 18 19 18 19 19 10 11 11 21 22 23 22 23 23 24 25 26 25 26 26 12 27 27 13 28 28 10 14 14 14 29 29 12 13 13 111.8983 108.5812 116.2049 110.4413 110.6024 110.6872 108.6065 110.8296 110.7834 107.8023 108.1056 110.4043 112.9837 109.01 109.1202 108.648 106.5221 112.4277 108.6727 107.6984 110.2019 110.7592 106.8846 120.6929 120.9047 118.3733 110.3985 109.7285 111.8904 108.9097 107.6387 108.1901 111.3575 110.7562 110.0419 107.8041 108.2193 108.5661 120.1992 119.738 120.0619 121.4151 119.3231 119.2612 125.158 113.8151 121.0264 119.806 121.5622 118.6309 120.4116 120.4078 119.18 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 31 31 5 5 5 20 20 20 4 4 4 20 20 20 3 3 3 9 9 9 15 15 15 3 3 3 8 8 8 15 15 15 3 3 3 16 16 16 17 17 17 5 5 18 18 19 19 6 6 11 11 6 6 10 10 7 7 27 27 7 7 28 28 1 1 10 10 11 11 29 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 12 12 14 14 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 10 14 12 13 8 9 15 8 9 15 6 16 17 6 16 17 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 7 18 19 7 18 19 7 18 19 10 11 10 11 10 11 12 27 12 27 13 28 13 28 1 14 1 14 14 29 14 29 2 13 2 13 2 12 2 0.1964 179.9429 0.0508 179.7397 -71.2251 166.9491 48.334 161.7626 39.9369 -78.6783 -178.3034 -55.7975 62.422 -51.3713 71.1346 -170.6458 -178.4019 -58.3571 61.742 -57.8638 62.181 -177.72 60.2345 -179.7207 -59.6216 -60.0711 179.9753 59.9289 178.1619 58.2083 -61.8381 60.2484 -59.7052 -179.7516 -178.1787 59.5568 -55.8889 57.0787 -65.1858 179.3685 -58.6849 179.0506 63.6049 -88.8477 89.1579 32.5474 -149.4471 150.6108 -31.3837 177.9624 -2.3799 -0.0927 179.565 -177.8991 2.3868 0.1517 -179.5624 179.7019 -0.0274 0.0453 -179.684 -0.089 -179.7264 179.6252 -0.0122 0.0264 -179.6663 179.7845 0.0918 -179.7265 -0.0338 -0.0785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12319999999994 AuxInfo=1/0/N:8,9,11,13,6,5,10,4,7,14,12,3,2,1/E:(1,2)/CRV:3.3,4.3,7.3,9.3,10.3,11.3/rA:31OONCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s4;s4;s7;s7;s1s10;s11;s2s12s13;s4;s5;s5;s6;s6;s3;s8;s8;s8;s9;s9;s9;s10;s11;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779717 0.000000 6.864862 7.787178 0.000000 7.730810 8.645303 1.462125 0.000000 5.562122 6.365130 1.454698 2.400114 0.000000 4.881317 5.643390 2.459189 3.763417 1.529058 0.000000 3.642926 4.135362 3.794835 4.910890 2.510855 1.508035 0.000000 8.087201 8.549352 2.452280 1.525970 2.865155 4.267849 5.162766 0.000000 9.078627 10.087937 2.439196 1.525465 3.742596 4.897114 6.207500 2.515541 0.000000 2.381372 3.664028 4.601650 5.623103 3.323412 2.500123 1.386577 6.035614 6.931439 0.000000 4.152154 3.655417 4.589728 5.612272 3.323011 2.499913 1.386657 5.513143 6.932217 2.416009 0.000000 1.362252 2.394498 5.903354 6.839068 4.545518 3.781961 2.401674 7.083858 8.212878 1.394918 2.789942 0.000000 3.663956 2.381141 5.894068 6.830229 4.545230 3.781711 2.401550 6.644427 8.213585 2.789656 1.394911 2.416047 0.000000 2.394241 1.362290 6.452266 7.368111 5.046635 4.281150 2.773115 7.351247 8.784089 2.415913 2.416160 1.394827 1.394974 0.000000 7.420102 8.571955 2.104484 1.097686 2.653933 4.071796 5.054068 2.148155 2.129213 5.514846 5.887598 6.682179 6.993073 7.341403 0.000000 5.093136 6.226202 2.105123 2.645179 1.097603 2.160575 2.745578 3.228640 4.044159 3.106036 3.730696 4.271971 4.745612 4.968528 2.423206 0.000000 5.816903 6.165734 2.117248 2.683277 1.094779 2.120061 2.687734 2.512779 4.098118 3.679917 3.044155 4.691864 4.211767 4.910397 3.047511 1.769616 0.000000 4.894329 6.099505 2.716736 4.077087 2.170445 1.098247 2.140665 4.901584 5.022398 2.634974 3.342102 4.001967 4.499020 4.760714 4.275564 2.521202 3.044170 0.000000 5.686080 6.095120 2.702584 4.066537 2.170103 1.098314 2.140371 4.433328 5.023639 3.342144 2.633984 4.499007 4.000970 4.760206 4.621826 3.074110 2.483729 1.750534 0.000000 6.872630 8.101614 1.019593 2.046064 2.039208 2.654268 4.057147 3.342680 2.613477 4.663998 5.056391 6.034094 6.342261 6.756158 2.402772 2.416410 2.958791 2.477682 2.984333 0.000000 9.008588 9.476999 3.393471 2.165378 3.914314 5.349264 6.224560 1.096486 2.660220 7.041120 6.553924 8.055621 7.633571 8.321058 2.564493 4.141566 3.569262 5.938412 5.519641 4.174236 0.000000 8.419902 8.631773 2.651522 2.185378 3.108663 4.263039 5.197010 1.096114 2.893076 6.260204 5.357226 7.301304 6.543668 7.424526 3.070297 3.772018 2.611766 4.986210 4.154876 3.607113 1.763891 0.000000 7.398843 7.741674 2.856636 2.192213 2.698825 4.114544 4.711258 1.094520 3.469302 5.506721 4.971721 6.414126 5.961251 6.614170 2.436562 2.875132 2.096213 4.865649 4.428496 3.769580 1.749892 1.781014 0.000000 9.083324 10.350463 2.699382 2.175056 4.046132 5.024071 6.393977 3.474995 1.095790 6.981571 7.283078 8.316126 8.570846 9.028633 2.475545 4.240758 4.642694 4.906921 5.215344 2.435851 3.691532 3.879073 4.323627 0.000000 9.797796 10.799830 3.396450 2.170571 4.559271 5.840420 7.066062 2.767523 1.095573 7.742678 7.751604 8.973687 8.981471 9.533404 2.465302 4.722638 4.791425 6.010051 6.018743 3.619542 2.460307 3.287585 3.696352 1.767435 0.000000 9.579891 10.391133 2.724524 2.180027 4.086643 5.067839 6.437789 2.786386 1.095912 7.323980 7.026865 8.612056 8.360867 9.071876 3.059206 4.631648 4.331160 5.255293 4.953226 2.990682 2.965646 2.735468 3.842649 1.773097 1.771154 0.000000 2.623710 4.547628 4.479021 5.470320 3.388462 2.702997 2.151299 6.130141 6.680591 1.086974 3.399528 2.157214 3.876622 3.402450 5.232198 2.969579 4.010772 2.440763 3.670582 4.327864 7.095023 6.475440 5.697181 6.577715 7.484724 7.172910 0.000000 5.238341 4.526798 4.471287 5.463316 3.400637 2.716011 2.158934 5.192658 6.695509 3.404041 1.086208 3.876112 2.148399 3.396761 5.922321 4.061899 2.924469 3.682882 2.453783 5.065152 6.220112 4.835940 4.751523 7.149323 7.513912 6.637081 4.301106 0.000000 4.548473 2.625438 6.646609 7.526860 5.345520 4.649280 3.385429 7.162288 8.896927 3.876271 2.150797 3.403125 1.086630 2.158394 7.762760 5.631644 4.852096 5.440748 4.696940 7.181551 8.111263 6.954797 6.459284 9.339060 9.636371 8.964239 4.963229 2.466443 0.000000 0.972601 3.737772 6.596146 7.447674 5.400296 4.772428 3.763484 7.970875 8.724582 2.383754 4.557468 1.914532 4.330487 3.193850 7.061545 4.831823 5.820586 4.599736 5.664378 6.479109 8.873648 8.378601 7.355440 8.628103 9.439995 9.286664 2.195849 5.626674 5.299591 0.000000 2.261760 0.972993 8.150162 8.992451 6.733762 6.026895 4.541699 9.008374 10.430656 3.781282 4.322476 2.393362 3.180125 1.906725 8.816382 6.460404 6.649392 6.348146 6.593054 8.375436 9.922196 9.184112 8.195572 10.618723 11.130312 10.811548 4.490991 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13217 0.85959 0.93813 0.88343 1.20093 0.99482 1.30392 0.42346 0.20967 0.51211 1.13223 0.85950 0.94641 0.88473 1.05694 1.15635 1.27293 0.28288 0.34622 0.47963 1.15938 0.83089 0.83911 0.77813 0.92305 1.08588 1.04266 0.08033 0.25438 0.25836 1.17433 0.81418 0.73552 0.50834 0.85073 0.90473 0.84879 0.00702 0.13498 0.04973 1.17428 0.81419 0.73422 0.61235 0.81081 0.95254 0.89358 0.00967 0.26067 0.12500 1.17421 0.81411 0.72148 0.68854 0.87215 0.93496 0.89166 0.10250 0.23703 0.15611 1.17432 0.81394 0.75515 0.34648 0.89848 0.92220 0.79815 -0.13850 -0.29418 0.12380 1.17422 0.81430 0.72823 0.67275 0.92533 0.88092 0.92023 0.23101 0.14399 0.23747 1.17423 0.81425 0.72750 0.68163 0.88103 0.92253 0.91938 0.15565 0.22292 0.22356 1.17425 0.81401 0.74059 0.55027 0.89985 0.93185 0.84094 0.14307 0.26459 0.27265 1.17431 0.81405 0.74803 0.53318 0.90847 0.93175 0.80826 0.14538 0.12999 0.24853 1.17427 0.81396 0.76777 0.25670 0.90160 0.84063 0.85736 0.06242 -0.05601 0.19418 1.17431 0.81408 0.74975 0.51938 0.91210 0.93082 0.80352 0.05766 0.14632 0.21801 1.17430 0.81399 0.77142 0.27882 0.79269 0.94958 0.85151 0.01953 0.04619 0.16931 0.52520 0.28967 0.52262 0.28033 0.52199 0.24059 0.51926 0.29149 0.51483 0.25438 0.51515 0.25151 0.51413 0.27127 0.51082 0.25572 0.51765 0.25523 0.51626 0.28008 0.51455 0.27624 0.51174 0.25723 0.51952 0.25259 0.51993 0.23187 0.51506 0.23198 0.48723 0.14147 0.48678 0.13781 -1.4449 3.2830 0.5515 3.6290 -91.9841 -74.6694 -88.3985 4.6814 -2.0105 0.7400 -6.9668 10.3479 -3.3812 4.6814 -2.0105 0.7400 27.1564 19.2269 -1.8491 25.4827 35.7404 16.0075 15.6705 1.8081 -6.0141 9.6023 -5391.2980 -497.5795 -357.0213 97.4018 -6.2465 30.0444 22.3606 21.3263 5.2607 -981.0259 -960.5762 -163.2409 9.0021 13.1603 0.6964 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:8,9,11,13,6,5,10,4,7,14,12,3,2,1/E:(1,2)/CRV:3.3,4.3,7.3,9.3,10.3,11.3/rA:31OONCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s4;s4;s7;s7;s1s10;s11;s2s12s13;s4;s5;s5;s6;s6;s3;s8;s8;s8;s9;s9;s9;s10;s11;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.702020 0.000000 7.091478 7.939164 0.000000 8.059478 8.921271 1.488546 0.000000 5.750463 6.495602 1.478098 2.518670 0.000000 5.061871 5.772592 2.487271 3.864693 1.550419 0.000000 3.783958 4.252430 3.845580 5.067775 2.552484 1.520658 0.000000 8.651525 9.089177 2.495275 1.544692 3.135769 4.513449 5.526386 0.000000 9.294757 10.306938 2.461658 1.542371 3.821918 4.923712 6.288002 2.540820 0.000000 2.506106 3.736290 4.695693 5.815209 3.394861 2.556364 1.420408 6.451249 7.012636 0.000000 4.214422 3.724143 4.676555 5.816252 3.398731 2.556999 1.418027 5.927970 7.109761 2.437763 0.000000 1.417237 2.447018 6.000233 7.045574 4.617888 3.846476 2.450266 7.537268 8.320688 1.406071 2.801727 0.000000 3.680373 2.436040 5.998049 7.057787 4.634825 3.863182 2.469689 7.105508 8.413623 2.830252 1.413749 2.437550 0.000000 2.376575 1.400243 6.568215 7.604388 5.142142 4.372391 2.852215 7.837920 8.959067 2.459563 2.440366 1.419479 1.406901 0.000000 7.736477 8.792019 2.158955 1.121593 2.731529 4.175396 5.191999 2.168736 2.170734 5.697979 6.041150 6.864742 7.162743 7.531080 0.000000 5.259192 6.320121 2.175650 2.814030 1.120430 2.190243 2.777933 3.575236 4.140551 3.156086 3.784779 4.316686 4.808311 5.033561 2.556437 0.000000 6.018019 6.332710 2.114681 2.794922 1.105642 2.173129 2.777298 2.822371 4.236119 3.787966 3.164837 4.800469 4.340008 5.041807 3.068000 1.783928 0.000000 5.117248 6.255806 2.722112 4.120552 2.176433 1.109686 2.170083 5.074554 4.936733 2.709803 3.416963 4.092616 4.605939 4.880597 4.361848 2.541039 3.083680 0.000000 5.886332 6.259312 2.675949 4.098303 2.160563 1.105493 2.173983 4.560936 5.015870 3.423044 2.715759 4.593655 4.110141 4.881846 4.664180 3.088326 2.498678 1.779361 0.000000 7.138292 8.256801 1.031174 2.085964 2.078641 2.638855 4.082924 3.377463 2.526610 4.763474 5.108287 6.143052 6.426599 6.872039 2.585754 2.557941 2.976635 2.433637 2.882413 0.000000 9.493241 9.966558 3.453948 2.190670 4.129940 5.567242 6.544753 1.105631 2.775023 7.389914 6.946122 8.441798 8.066161 8.757202 2.506366 4.396320 3.821571 6.079320 5.660302 4.228386 0.000000 9.139559 9.400457 2.733528 2.181585 3.513636 4.645090 5.736711 1.104954 2.799535 6.827340 6.004688 7.931654 7.246964 8.128134 3.090930 4.214882 3.149784 5.242401 4.424441 3.583155 1.798659 0.000000 8.002595 8.252407 2.792994 2.208846 2.874363 4.265272 5.012896 1.104744 3.514765 5.927550 5.262366 6.878604 6.325398 7.065016 2.524211 3.236554 2.239618 4.998391 4.398139 3.785160 1.784125 1.789836 0.000000 9.151735 10.422036 2.731639 2.202255 4.051797 4.975615 6.364424 3.513805 1.107582 6.929394 7.356007 8.280133 8.651118 9.066377 2.524461 4.233353 4.706346 4.742281 5.171387 2.368223 3.791375 3.821544 4.379154 0.000000 10.085709 11.094737 3.431127 2.192277 4.676320 5.907107 7.203406 2.782172 1.104438 7.887347 7.984890 9.151848 9.246290 9.779273 2.510246 4.870366 4.965702 5.963960 6.035805 3.582000 2.558040 3.149374 3.795682 1.787338 0.000000 9.772892 10.617629 2.709590 2.183872 4.159096 5.062370 6.498818 2.801042 1.105367 7.380674 7.208110 8.705006 8.570414 9.246987 3.095252 4.721943 4.494999 5.114119 4.911388 2.781116 3.140990 2.605564 3.825359 1.792799 1.794165 0.000000 2.780382 4.620304 4.589019 5.661233 3.471570 2.764760 2.184826 6.529639 6.726727 1.098849 3.437156 2.175421 3.929061 3.453112 5.439619 3.039054 4.123992 2.513010 3.752657 4.458017 7.418491 6.984835 6.139313 6.484731 7.592956 7.181661 0.000000 5.309845 4.604100 4.547547 5.657387 3.471740 2.758419 2.175898 5.570174 6.900345 3.432152 1.096074 3.897778 2.171383 3.428637 6.058777 4.119699 3.040203 3.740759 2.509727 5.087080 6.604996 5.468562 4.936656 7.268699 7.767167 6.856082 4.345146 0.000000 4.532925 2.651410 6.770361 7.778814 5.455046 4.749671 3.466687 7.645866 9.148785 3.924118 2.194227 3.423323 1.094002 2.156670 7.942150 5.710376 5.000822 5.564061 4.828258 7.277633 8.583345 7.705013 6.812317 9.473576 9.953862 9.239530 5.022868 2.522243 0.000000 0.986549 3.686977 6.955849 7.892245 5.714243 5.078173 4.011480 8.638604 9.037287 2.605393 4.725665 2.006182 4.430817 3.234736 7.500762 5.118194 6.139891 4.944566 5.988820 6.886231 9.450598 9.180169 8.079486 8.788935 9.817632 9.572887 2.464274 5.811528 5.365847 0.000000 2.152615 0.993420 8.306023 9.268416 6.865797 6.158139 4.661090 9.555435 10.628768 3.852846 4.398356 2.451681 3.247091 1.958076 9.044284 6.554311 6.818685 6.504679 6.761114 8.543252 10.407471 9.944235 8.746072 10.659833 11.406293 11.011611 4.557600 5.367456 3.612433 3.112989 0.000000 1.7542838 0.2249021 0.2137334 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= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 35325 LenC2= 6207 LenP2D= 20449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.54D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 167 167 168 168 168 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -633.377709890295 -633.467534168482 -0.089824278187 -633.683371145162 -0.215836976681 -633.697160664576 -0.013789519414 -633.709601743577 -0.012441079001 -633.710794914180 -0.001193170602 -633.710829464269 -0.000034550089 -633.710834731866 -0.000005267598 -633.710915675213 -0.000080943347 -633.710915584016 0.000000091198 -633.710915876120 -0.000000292105 -633.710915914868 -0.000000038748 -633.710915920034 -0.000000005165 -633.710915920196 -0.000000000162 -633.710915920225 -0.000000000029 -633.710915920222 0.000000000003 -633.710915920 16 6.315896868310e+02 -3.215969679906e+03 1.081666314734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118700097. IVT= 112572 IEndB= 112572 NGot= 2818572288 MDV= 2702551792 LenX= 2702551792 LenY= 2702521075 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.68462678e-01 1.29161648e+00 2.16964062e-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 8 8 7 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 0.035549462 0.012063751 0.014805648 0.023980263 -0.014489795 0.007046458 -0.001141134 -0.011009816 -0.003723595 -0.013710581 -0.005628814 -0.004368072 0.011139858 -0.001435583 -0.012609658 0.004377848 0.001806978 -0.004791091 -0.029590473 0.007251688 -0.014025886 -0.004656042 -0.004361441 0.009255496 -0.004778474 0.000234134 -0.000018066 0.005236989 -0.000954032 0.002625334 0.006765671 -0.012956554 0.001763561 -0.030028214 -0.004347322 -0.011164617 0.000476294 -0.010332051 -0.000261176 -0.006897068 -0.005766077 -0.003243329 0.001994924 0.008351158 0.013534627 0.007862553 0.007057283 0.011666287 -0.003298139 -0.004208973 0.002682538 -0.002416662 0.007275952 -0.002210131 -0.005182633 -0.004035212 -0.000967741 -0.001327163 0.007813298 -0.008092574 -0.005563525 0.000274588 0.003619523 0.001023916 -0.002159771 -0.006149641 0.005497034 -0.001449552 0.002516610 -0.000703732 0.006707938 -0.003947116 -0.004236982 0.000618271 0.004903306 0.000555989 -0.004405258 -0.004151183 -0.003227309 0.007471146 -0.000913271 -0.004293738 -0.003395272 -0.002771123 0.006021952 -0.002907147 0.001726425 -0.001543623 0.013876282 0.001100486 0.012112741 0.013040201 0.006161971 0.035549462 0.009090390 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -633.728648291720 -633.728668884835 -0.000020593115 -633.728668861264 0.000000023571 -633.728668933377 -0.000000072114 -633.728668939945 -0.000000006567 -633.728668941565 -0.000000001620 -633.728668941623 -0.000000000058 -633.728668941650 -0.000000000027 -633.728668942 8 6.305389649036e+02 -3.178529742687e+03 1.063662692140e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118700097. IVT= 112572 IEndB= 112572 NGot= 2818572288 MDV= 2702551792 LenX= 2702551792 LenY= 2702521075 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 -18.807042 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0.439603 0.464953 0.471066 0.493737 0.497562 0.508866 0.519881 0.531076 0.576289 0.581136 0.607891 0.627265 0.646540 0.658348 0.712843 0.719592 0.729392 0.753615 0.761804 0.773458 0.793033 0.813536 0.864794 0.874528 0.885981 0.904459 0.930506 0.941244 0.958906 0.968564 0.975319 1.010728 1.021482 1.042386 1.043863 1.056915 1.072930 1.087450 1.092319 1.105115 1.120596 1.137271 1.143741 1.172526 1.188028 1.203779 1.268194 1.306926 1.319701 1.371686 1.434972 1.534064 1.699022 1.750300 22.295089 22.497577 22.531557 22.578722 22.595841 22.636713 22.645036 22.655700 22.672701 22.695624 22.782518 31.521544 41.502505 41.532129 29.117440 29.117028 22.048960 15.955792 15.955852 15.961284 15.958883 15.955890 15.954143 15.954759 15.955223 15.956511 15.956600 15.956786 2.508831 2.670065 1.709534 1.565601 1.492790 1.584119 1.723937 1.657587 1.349240 1.591493 1.595698 1.507356 1.381436 1.662373 1.583686 1.241420 1.308182 1.233933 1.199867 1.178811 1.240875 1.210091 1.329878 1.782440 1.154536 1.327158 1.409946 1.261583 1.463067 1.934254 1.370694 1.583946 1.799811 1.288775 1.232202 1.470330 1.425136 1.803863 1.629792 1.505590 1.701405 1.551327 1.575715 1.164913 1.254517 1.435519 1.573745 1.231129 1.231159 1.159876 1.174087 1.350096 1.377075 1.273874 1.623928 1.288431 1.616457 1.132671 1.314283 1.374171 1.257567 1.392502 1.453522 1.481163 1.159465 1.399837 1.163566 1.373250 1.187439 1.418390 1.354351 1.489904 1.473215 1.434423 1.399771 1.294605 1.611818 1.519345 1.562252 1.324912 1.378586 2.086215 2.070948 2.050689 2.092443 1.876890 1.904243 1.618963 1.957260 2.379327 2.113394 2.084696 2.267850 2.149022 2.057948 2.137513 2.213627 1.945031 1.999164 2.021714 2.413631 2.396576 2.138091 3.244597 2.268067 2.490570 2.194494 2.181329 2.513322 2.428079 2.585285 2.367169 2.447502 2.457960 2.969932 3.047608 3.010053 2.942900 3.000156 2.644795 3.091954 2.938657 3.066334 2.919052 2.931348 2.886781 2.585223 2.666520 2.752046 2.719507 2.703498 2.710960 2.882446 2.642581 2.614693 2.671360 2.625100 2.641102 2.630638 2.758740 2.732259 2.792744 2.989056 3.538299 4.998128 5.104149 57.407121 57.411972 57.412839 57.408729 57.401207 57.389165 57.394840 57.387658 57.382340 57.397601 57.383755 80.072622 105.845893 105.845022 6.305389649036D+02 PT1857.600S Sat Sep 2 18:23:36 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 O O N 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 -0.458233 -0.417802 -0.252163 -0.028354 -0.387302 -0.592753 0.600166 -0.728459 -0.722684 -0.632075 -0.441940 0.187109 -0.325956 0.132657 0.185129 0.197042 0.237414 0.189248 0.230782 0.233340 0.214600 0.233461 0.227119 0.203657 0.209210 0.231024 0.227890 0.248192 0.252967 0.371304 0.375411 0.00000 -9.92487 -9.91493 -9.91182 -9.91049 -9.90194 -9.89961 -9.89771 -9.88247 -9.87558 -0.98600 -0.95629 -0.81822 -0.77731 -0.71229 -0.68260 -0.67607 -0.63347 -0.61349 -0.58037 -0.56048 -0.52502 -0.50958 -0.49777 -0.48197 -0.43536 -0.42766 -0.41536 -0.40069 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1.37169 1.43497 1.53406 1.69902 1.75030 22.29509 22.49758 22.53156 22.57872 22.59584 22.63671 22.64504 22.65570 22.67270 22.69562 22.78252 31.52154 41.50250 41.53213 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 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 -18.80704 -18.78293 -13.97314 -9.96888 -9.96165 -9.92487 -9.91493 -9.91182 -9.91049 -9.90194 -9.89961 -9.89771 -9.88247 -9.87558 -0.98600 -0.95629 -0.81822 -0.77731 -0.71229 -0.68260 -0.67607 -0.63347 -0.61349 -0.58037 -0.56048 -0.52502 -0.50958 -0.49777 -0.48197 -0.43536 -0.42766 -0.41536 -0.40069 -0.39170 -0.38721 -0.37817 -0.37458 -0.34990 -0.33859 -0.33501 -0.33251 -0.32892 -0.31777 -0.30988 -0.30656 -0.29824 -0.29403 -0.29233 -0.28231 -0.27145 -0.21323 -0.18168 -0.16446 -0.03258 -0.02044 0.01082 0.06430 0.06865 0.09359 0.09891 0.10332 0.10668 0.11208 0.11894 0.13232 0.13794 0.14612 0.15551 0.15908 0.16112 0.16642 0.16860 0.17885 0.18136 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-0.9817 0.7078 4.5134 22.1169 -2.1853 34.7368 44.3383 13.0953 9.0362 1.8350 -4.3601 10.4728 -5755.5409 -505.6025 -348.3369 89.2770 29.4357 11.9824 25.9136 54.3811 8.1335 -1025.1933 -1019.4146 -165.2602 20.8653 28.2792 -11.4638 0 -633.7286689 9.218E-9 1.581E-5 -4.9763425,7.7424424,-2.7660999,4.2220147,-0.7298368,0.526243 C01 [X(C11H17N1O2)] -0.6746752 1.3553841 0.1016244 @ 0.000025646 0.000028173 0.000011874 -0.000036089 0.000021766 -0.000016657 0.000010796 0.000023163 0.000041260 0.000026968 -0.000011817 -0.000035678 -0.000040807 -0.000003912 -0.000008394 0.000005673 0.000003732 -0.000006956 0.000000790 -0.000031832 -0.000002400 0.000004828 -0.000001919 0.000000246 -0.000001713 -0.000008499 0.000007637 0.000018326 0.000035013 0.000007595 -0.000027167 0.000019611 -0.000012480 -0.000045997 -0.000032727 -0.000022020 0.000028722 0.000015532 0.000005550 0.000051670 -0.000021101 0.000008938 -0.000004696 -0.000004716 0.000009306 0.000007019 0.000000587 0.000000755 0.000003965 0.000001316 -0.000000583 -0.000001261 0.000001424 0.000001322 -0.000002593 0.000002621 -0.000002724 -0.000001137 -0.000010333 0.000009007 -0.000000060 -0.000004745 0.000005237 -0.000000617 -0.000001511 0.000002888 0.000001388 -0.000004917 0.000002583 -0.000003139 -0.000000382 0.000004198 -0.000002157 -0.000000830 0.000009341 -0.000003405 0.000001307 0.000006394 -0.000005043 -0.000003212 0.000000489 0.000005864 -0.000002079 -0.000002417 -0.000009367 -0.000003644 -0.000011938 -0.000003442 0.000002918 -0.000003312 -0.000002964 -0.000008988 -0.000009062 178.12319999999994 AuxInfo=1/0/N:8,9,11,13,6,5,10,4,7,14,12,3,2,1/E:(1,2)/CRV:3.3,4.3,7.3,9.3,10.3,11.3/rA:31OONCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s4;s4;s7;s7;s1s10;s11;s2s12s13;s4;s5;s5;s6;s6;s3;s8;s8;s8;s9;s9;s9;s10;s11;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000151105 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:8,9,11,13,6,5,10,4,7,14,12,3,2,1/E:(1,2)/CRV:3.3,4.3,7.3,9.3,10.3,11.3/rA:31OONCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s4;s4;s7;s7;s1s10;s11;s2s12s13;s4;s5;s5;s6;s6;s3;s8;s8;s8;s9;s9;s9;s10;s11;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30611.inp" -scrdir="/scratch/" chk=000151105-Freq.chk nprocshared=12 mem=21GB #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 000151105 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 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000098 0.000025 0.059816 0.019608 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.047275e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 850.5994222193 174 404 174 53 53 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 31 31 31 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 0 178.12319999999994 AuxInfo=1/0/N:8,9,11,13,6,5,10,4,7,14,12,3,2,1/E:(1,2)/CRV:3.3,4.3,7.3,9.3,10.3,11.3/rA:31OONCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s4;s4;s7;s7;s1s10;s11;s2s12s13;s4;s5;s5;s6;s6;s3;s8;s8;s8;s9;s9;s9;s10;s11;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.702021 0.000000 7.091478 7.939163 0.000000 8.059478 8.921271 1.488546 0.000000 5.750463 6.495602 1.478097 2.518670 0.000000 5.061872 5.772593 2.487271 3.864692 1.550419 0.000000 3.783958 4.252431 3.845579 5.067775 2.552483 1.520658 0.000000 8.651525 9.089177 2.495275 1.544692 3.135769 4.513448 5.526386 0.000000 9.294757 10.306938 2.461659 1.542372 3.821919 4.923712 6.288002 2.540821 0.000000 2.506107 3.736290 4.695692 5.815209 3.394861 2.556364 1.420407 6.451248 7.012636 0.000000 4.214422 3.724142 4.676555 5.816252 3.398731 2.556999 1.418027 5.927969 7.109761 2.437762 0.000000 1.417238 2.447017 6.000233 7.045574 4.617888 3.846477 2.450266 7.537268 8.320689 1.406072 2.801727 0.000000 3.680373 2.436040 5.998048 7.057786 4.634824 3.863182 2.469688 7.105508 8.413623 2.830252 1.413749 2.437549 0.000000 2.376575 1.400243 6.568215 7.604388 5.142142 4.372391 2.852215 7.837921 8.959068 2.459563 2.440366 1.419479 1.406902 0.000000 7.736477 8.792019 2.158954 1.121593 2.731528 4.175396 5.191998 2.168736 2.170735 5.697979 6.041149 6.864742 7.162743 7.531081 0.000000 5.259192 6.320121 2.175649 2.814030 1.120430 2.190243 2.777933 3.575236 4.140551 3.156086 3.784778 4.316686 4.808310 5.033562 2.556437 0.000000 6.018020 6.332710 2.114680 2.794921 1.105642 2.173129 2.777298 2.822370 4.236119 3.787966 3.164837 4.800470 4.340008 5.041807 3.068000 1.783927 0.000000 5.117248 6.255807 2.722112 4.120551 2.176433 1.109687 2.170084 5.074554 4.936733 2.709804 3.416963 4.092617 4.605939 4.880598 4.361848 2.541040 3.083680 0.000000 5.886332 6.259313 2.675948 4.098301 2.160563 1.105493 2.173983 4.560935 5.015869 3.423044 2.715760 4.593655 4.110141 4.881847 4.664179 3.088325 2.498677 1.779361 0.000000 7.138293 8.256802 1.031174 2.085963 2.078641 2.638855 4.082923 3.377463 2.526610 4.763474 5.108287 6.143053 6.426598 6.872039 2.585753 2.557941 2.976635 2.433637 2.882413 0.000000 9.493241 9.966558 3.453948 2.190670 4.129940 5.567242 6.544753 1.105631 2.775023 7.389914 6.946122 8.441799 8.066161 8.757203 2.506366 4.396320 3.821572 6.079320 5.660301 4.228386 0.000000 9.139560 9.400458 2.733528 2.181585 3.513636 4.645090 5.736711 1.104955 2.799534 6.827340 6.004688 7.931654 7.246964 8.128135 3.090929 4.214882 3.149784 5.242401 4.424441 3.583154 1.798660 0.000000 8.002595 8.252407 2.792994 2.208846 2.874364 4.265272 5.012896 1.104744 3.514765 5.927550 5.262366 6.878604 6.325397 7.065016 2.524211 3.236553 2.239618 4.998392 4.398138 3.785160 1.784126 1.789836 0.000000 9.151735 10.422037 2.731639 2.202255 4.051797 4.975615 6.364424 3.513806 1.107582 6.929394 7.356007 8.280134 8.651117 9.066378 2.524462 4.233354 4.706346 4.742281 5.171386 2.368223 3.791375 3.821543 4.379154 0.000000 10.085709 11.094738 3.431127 2.192277 4.676320 5.907107 7.203406 2.782173 1.104439 7.887347 7.984890 9.151849 9.246289 9.779274 2.510246 4.870366 4.965702 5.963960 6.035804 3.582000 2.558040 3.149373 3.795682 1.787338 0.000000 9.772892 10.617629 2.709590 2.183872 4.159096 5.062370 6.498817 2.801043 1.105366 7.380674 7.208110 8.705007 8.570414 9.246987 3.095251 4.721943 4.494999 5.114118 4.911387 2.781115 3.140990 2.605564 3.825359 1.792799 1.794165 0.000000 2.780382 4.620305 4.589019 5.661233 3.471570 2.764760 2.184827 6.529640 6.726728 1.098850 3.437156 2.175422 3.929061 3.453112 5.439619 3.039055 4.123993 2.513010 3.752657 4.458017 7.418491 6.984835 6.139314 6.484731 7.592956 7.181661 0.000000 5.309846 4.604100 4.547547 5.657386 3.471740 2.758420 2.175899 5.570174 6.900345 3.432152 1.096075 3.897778 2.171383 3.428637 6.058777 4.119699 3.040202 3.740759 2.509727 5.087080 6.604995 5.468562 4.936655 7.268699 7.767167 6.856081 4.345146 0.000000 4.532925 2.651410 6.770361 7.778814 5.455046 4.749671 3.466688 7.645866 9.148785 3.924118 2.194227 3.423322 1.094003 2.156671 7.942150 5.710376 5.000822 5.564062 4.828259 7.277633 8.583345 7.705013 6.812317 9.473576 9.953863 9.239530 5.022869 2.522243 0.000000 0.986549 3.686978 6.955849 7.892245 5.714242 5.078174 4.011480 8.638604 9.037288 2.605393 4.725665 2.006182 4.430817 3.234736 7.500762 5.118195 6.139891 4.944566 5.988820 6.886232 9.450598 9.180169 8.079486 8.788935 9.817632 9.572887 2.464274 5.811528 5.365847 0.000000 2.152616 0.993420 8.306023 9.268416 6.865797 6.158139 4.661091 9.555435 10.628768 3.852847 4.398356 2.451681 3.247091 1.958076 9.044285 6.554311 6.818686 6.504680 6.761115 8.543252 10.407472 9.944235 8.746072 10.659833 11.406293 11.011611 4.557600 5.367456 3.612433 3.112989 0.000000 C11H17NO2 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 0 178.12319999999994 AuxInfo=1/0/N:8,9,11,13,6,5,10,4,7,14,12,3,2,1/E:(1,2)/CRV:3.3,4.3,7.3,9.3,10.3,11.3/rA:31OONCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s4;s4;s7;s7;s1s10;s11;s2s12s13;s4;s5;s5;s6;s6;s3;s8;s8;s8;s9;s9;s9;s10;s11;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7542840 0.2249021 0.2137334 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= 35325 LenC2= 6207 LenP2D= 20449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.54D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 168 168 168 168 168 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -633.422306487799 -633.499832743395 -0.077526255596 -633.700788993980 -0.200956250585 -633.714927634587 -0.014138640607 -633.727467501406 -0.012539866819 -633.728624171016 -0.001156669610 -633.728667458389 -0.000043287374 -633.728674105047 -0.000006646657 -633.728664945646 0.000009159401 -633.728664824919 0.000000120727 -633.728665153797 -0.000000328878 -633.728665200091 -0.000000046295 -633.728665206367 -0.000000006276 -633.728665206601 -0.000000000233 -633.728665206639 -0.000000000038 -633.728665206651 -0.000000000012 -633.728665207 16 6.305389745119e+02 -3.178529743077e+03 1.063662681139e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118700389. IVT= 112864 IEndB= 112864 NGot= 2818572288 MDV= 2702551500 LenX= 2702551500 LenY= 2702520783 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= 15225 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596651. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.68D-15 1.04D-09 XBig12= 2.74D+02 8.15D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.68D-15 1.04D-09 XBig12= 9.46D+01 1.70D+00. 93 vectors produced by pass 2 Test12= 6.68D-15 1.04D-09 XBig12= 3.72D-01 7.31D-02. 93 vectors produced by pass 3 Test12= 6.68D-15 1.04D-09 XBig12= 2.63D-04 2.52D-03. 49 vectors produced by pass 4 Test12= 6.68D-15 1.04D-09 XBig12= 1.72D-08 1.58D-05. 4 vectors produced by pass 5 Test12= 6.68D-15 1.04D-09 XBig12= 1.27D-12 9.89D-08. 2 vectors produced by pass 6 Test12= 6.68D-15 1.04D-09 XBig12= 4.48D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 427 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.074 1.485 131.957 -15.777 3.380 92.197 286.958 0.712 255.427 -47.650 14.072 154.684 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1115.200S Sat Sep 2 18:25:24 2017 -18.80704 -18.78293 -13.97314 -9.96888 -9.96165 -9.92487 -9.91493 -9.91183 -9.91049 -9.90194 -9.89961 -9.89772 -9.88247 -9.87557 -0.98600 -0.95629 -0.81822 -0.77731 -0.71229 -0.68260 -0.67607 -0.63347 -0.61349 -0.58036 -0.56048 -0.52502 -0.50958 -0.49777 -0.48197 -0.43536 -0.42766 -0.41536 -0.40069 -0.39170 -0.38721 -0.37817 -0.37458 -0.34990 -0.33859 -0.33501 -0.33251 -0.32892 -0.31777 -0.30988 -0.30656 -0.29824 -0.29404 -0.29233 -0.28231 -0.27145 -0.21323 -0.18168 -0.16446 -0.03258 -0.02045 0.01082 0.06430 0.06866 0.09359 0.09891 0.10332 0.10669 0.11208 0.11895 0.13232 0.13794 0.14612 0.15551 0.15908 0.16112 0.16642 0.16860 0.17885 0.18136 0.18557 0.19339 0.20380 0.20826 0.21525 0.21980 0.22322 0.23740 0.25027 0.26297 0.28054 0.28414 0.29323 0.30631 0.31330 0.31675 0.32872 0.32968 0.33671 0.34256 0.34542 0.36004 0.36739 0.38113 0.38819 0.39140 0.39679 0.40433 0.40907 0.42108 0.42204 0.43257 0.43961 0.46495 0.47106 0.49374 0.49756 0.50886 0.51988 0.53107 0.57629 0.58114 0.60789 0.62726 0.64652 0.65835 0.71285 0.71958 0.72939 0.75362 0.76180 0.77346 0.79304 0.81353 0.86480 0.87453 0.88598 0.90446 0.93051 0.94124 0.95891 0.96857 0.97532 1.01073 1.02149 1.04238 1.04387 1.05691 1.07293 1.08745 1.09232 1.10512 1.12058 1.13727 1.14374 1.17253 1.18803 1.20378 1.26819 1.30692 1.31970 1.37169 1.43497 1.53406 1.69902 1.75029 22.29509 22.49758 22.53156 22.57872 22.59584 22.63671 22.64504 22.65570 22.67270 22.69562 22.78252 31.52154 41.50250 41.53213 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 O O N 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 -0.494093 -0.434495 -0.299031 -0.022370 -0.363545 -0.588005 0.569799 -0.674594 -0.713493 -0.558676 -0.422913 0.181566 -0.318749 0.133208 0.177738 0.190646 0.222018 0.189360 0.232153 0.242911 0.203556 0.222939 0.216742 0.203422 0.212943 0.226815 0.225879 0.237470 0.248894 0.370398 0.381507 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 O O N C C C C C C C C C C C -0.123695 -0.052988 -0.056120 0.155368 0.049119 -0.166492 0.569799 -0.031358 -0.070313 -0.332797 -0.185444 0.181566 -0.069855 0.133208 0.00000 -6.42672565e-01 -1.36704324e+00 -1.43669764e-01 1.83074325e+02 1.48547699e+00 1.31956887e+02 -1.57769784e+01 3.38022470e+00 9.21966743e+01 -10.1742 -3.4369 -0.0007 -0.0005 -0.0005 10.1825 17.4982 31.6339 48.4040 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7856 31.5608 48.3809 71.2903 116.2343 135.0935 181.7648 204.3403 224.5899 242.1129 263.0198 276.5857 289.6964 296.3624 367.6406 377.1187 430.8730 442.4384 449.4480 472.7927 478.9026 534.5763 570.3505 615.6310 659.2932 710.9652 737.7810 766.0958 798.4265 822.8938 827.1418 843.3293 918.1096 928.2285 940.5076 947.8464 961.6266 1033.1328 1037.5860 1073.1866 1089.4118 1125.4435 1137.3095 1156.6607 1160.0325 1178.2036 1182.3109 1197.8223 1228.4318 1265.8258 1278.5605 1288.1901 1318.3695 1335.4569 1338.9520 1363.7971 1376.5191 1389.5207 1409.8846 1431.4305 1449.3858 1465.3640 1469.6206 1475.7701 1477.9671 1488.6287 1495.6753 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