Gaussian 09 GINC-KIMIK2021 CBGUSER 000247324 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 194.07799999999992 0 1 AuxInfo=1/0/N:13,12,14,11,10,9,8,7,5,4,6,3,2,1/CRV:1.3,3.3,9.1,11.1/rA:27OOOOO1O1NCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s7s9;s4s10;s5s11;s6s7;s8;s9;s10;s11;s12;s12;s7;s1;s13;s2;s3;s4;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13178.inp" -scrdir="/scratch/" chk=000247324.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000247324 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 2 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 8 22 9 24 10 25 12 26 13 14 11 14 21 9 10 15 11 16 12 17 13 18 19 20 23 27 1.4316 1.0078 1.4235 1.0065 1.4416 0.9834 1.4297 0.981 1.2091 1.2233 1.4775 1.3908 1.0263 1.5542 1.5454 1.1137 1.5567 1.12 1.5411 1.1163 1.5347 1.131 1.1077 1.1038 1.1011 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 10 12 11 11 14 1 1 1 9 9 10 2 2 2 8 8 11 3 3 3 8 8 12 7 7 7 9 9 13 4 4 4 10 10 19 5 5 11 6 6 7 1 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 22 24 25 26 14 21 21 9 10 15 10 15 15 8 11 16 11 16 16 8 12 17 12 17 17 9 13 18 13 18 18 10 19 20 19 20 20 11 23 23 7 27 27 109.2828 110.6362 110.1952 110.4143 123.345 114.8896 121.7648 106.8918 109.9615 103.9745 112.3226 111.6956 111.5489 110.8252 106.2411 104.9201 113.293 112.4474 108.5985 106.3047 103.816 110.6008 112.8229 111.6374 111.2568 112.9228 109.9866 109.1087 110.77 106.4617 107.37 109.26 104.0432 111.3786 110.8529 111.5555 109.5087 121.5274 123.8258 114.643 121.7338 123.8049 114.4557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 24 24 24 25 25 25 26 26 26 14 14 14 21 21 21 11 11 21 21 1 1 1 10 10 10 15 15 15 1 1 1 9 9 9 15 15 15 2 2 2 8 8 8 16 16 16 3 3 3 8 8 8 17 17 17 7 7 9 9 18 18 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 9 9 9 10 10 10 12 12 12 11 11 11 11 11 11 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 10 15 8 11 16 8 12 17 10 19 20 9 13 18 9 13 18 6 27 6 27 2 11 16 2 11 16 2 11 16 3 12 17 3 12 17 3 12 17 7 13 18 7 13 18 7 13 18 4 19 20 4 19 20 4 19 20 5 23 5 23 5 23 93.2438 -28.9385 -148.4816 11.1213 -112.346 132.7309 93.3833 -147.4 -27.9743 87.3087 -154.261 -36.383 46.603 170.9014 -71.5691 -133.6832 -9.3847 108.1447 -4.6995 176.1276 175.6058 -3.5672 3.9524 123.2626 -113.1252 124.6408 -116.049 7.5633 -109.1539 10.1563 133.7686 35.0758 -78.0683 155.7677 -83.8262 163.0297 36.8657 149.8892 36.7451 -89.4189 176.5016 52.6332 -63.7905 54.5929 -69.2755 174.3008 -71.1042 165.0275 48.6037 -172.7967 73.1142 -49.2096 -58.1414 -172.2304 65.4458 68.2264 -45.8626 -168.1864 5.5126 -175.1777 131.0476 -49.6428 -113.0914 66.2182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 162 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5760 LenP2D= 19690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.29D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00259 0.00449 0.00581 0.00846 0.01219 0.01259 0.01332 0.01544 0.01725 0.02452 0.02829 0.03566 0.03885 0.04381 0.04663 0.04730 0.04910 0.05239 0.05593 0.05937 0.06147 0.06807 0.07263 0.07733 0.08024 0.08167 0.09122 0.11763 0.13821 0.14993 0.15778 0.15876 0.16022 0.16219 0.16946 0.17322 0.17535 0.18411 0.18613 0.19631 0.20542 0.21298 0.21411 0.22789 0.23148 0.24596 0.26111 0.26429 0.28114 0.29455 0.30147 0.31240 0.31318 0.31838 0.32275 0.32841 0.33114 0.33285 0.33588 0.34227 0.35543 0.39783 0.41031 0.41880 0.43407 0.43966 0.45340 0.46267 0.48077 0.50676 0.51393 0.69116 0.83095 0.96721 RFO step: Lambda=-4.52945471D-07. 1 2 0.00106904 0.00000079 0.00000073 0.00000005 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 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 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 2.82217 1.88918 2.78326 1.88467 2.77992 1.90076 2.76845 1.87973 2.37464 2.40485 2.77697 2.58197 1.95031 2.92607 2.91685 2.08394 2.94570 2.08983 2.94961 2.09142 2.89768 2.10760 2.08040 2.09369 2.09458 2.09965 1.83425 1.83725 1.89389 1.86870 2.23183 1.97057 2.08037 1.84223 1.87069 1.83383 2.02455 1.94204 1.93629 1.89310 1.78801 1.91759 2.06487 1.90260 1.89234 1.89889 1.84533 1.94257 1.93566 1.91174 1.92885 2.06758 1.87511 1.91633 1.95852 1.79622 1.83569 1.98825 1.83558 1.94557 1.92774 1.87000 1.89565 2.12581 2.14825 2.00862 2.19692 2.12050 1.96553 1.45643 -0.71154 -2.77242 -0.67695 -2.87348 1.40119 1.48623 -2.71698 -0.62189 1.19123 -2.97863 -0.92756 0.68725 2.92812 -1.36761 -2.48558 -0.24471 1.74274 -0.12466 3.04048 3.04989 -0.06815 0.84278 2.86689 -1.24477 2.91070 -1.34838 0.82314 -1.13731 0.88680 3.05833 1.02981 -0.99277 -3.12640 -1.02240 -3.04498 1.10458 3.02278 1.00020 -1.13343 -3.07568 1.00618 -0.95851 1.12770 -1.07362 -3.03832 -1.04887 3.03299 1.06830 -2.48014 1.74189 -0.31992 -0.42465 -2.48581 1.73557 1.69899 -0.36217 -2.42398 0.14312 -3.03161 2.44526 -0.72947 -1.89784 1.21062 -0.00010 0.00000 -0.00004 0.00004 0.00006 0.00005 0.00001 -0.00003 -0.00012 0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00009 0.00001 -0.00014 0.00002 -0.00008 0.00003 0.00007 0.00000 0.00002 -0.00001 0.00001 -0.00003 -0.00007 -0.00003 0.00009 0.00003 -0.00009 0.00004 0.00004 -0.00007 0.00004 0.00001 0.00005 0.00002 -0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00012 0.00000 -0.00006 -0.00011 0.00004 0.00001 -0.00012 0.00011 0.00002 -0.00001 0.00002 -0.00003 -0.00007 0.00000 0.00003 0.00005 0.00000 -0.00001 0.00004 -0.00002 -0.00002 -0.00007 0.00001 0.00006 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00010 0.00003 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00002 0.00003 0.00001 0.00002 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00004 -0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00003 -0.00001 -0.00006 -0.00004 -0.00006 0.00002 0.00003 0.00002 0.00000 0.00002 0.00000 0.00006 0.00006 -0.00001 -0.00001 0.00000 0.00000 -0.00012 -0.00003 -0.00018 0.00004 0.00004 -0.00001 -0.00003 0.00004 -0.00003 -0.00012 0.00004 0.00002 -0.00008 -0.00015 0.00010 0.00001 0.00006 -0.00004 0.00007 0.00004 -0.00021 0.00008 -0.00002 0.00001 -0.00001 -0.00002 -0.00004 0.00009 0.00018 -0.00005 -0.00004 0.00007 -0.00002 0.00009 0.00017 -0.00023 0.00000 -0.00004 -0.00001 0.00016 -0.00018 0.00008 -0.00033 0.00029 -0.00003 0.00021 -0.00011 -0.00011 -0.00014 0.00007 0.00007 -0.00028 0.00032 0.00005 0.00009 -0.00019 0.00002 -0.00014 0.00000 0.00008 0.00009 -0.00012 0.00011 0.00014 -0.00015 0.00001 -0.00007 0.00005 0.00001 -0.00004 -0.00019 -0.00015 0.00065 0.00105 0.00115 0.00080 0.00069 0.00065 0.00061 0.00064 0.00081 0.00058 0.00077 0.00099 0.00082 0.00101 0.00123 -0.00005 0.00009 -0.00031 -0.00017 -0.00050 -0.00082 -0.00086 -0.00021 -0.00054 -0.00057 -0.00027 -0.00059 -0.00063 0.00038 0.00047 0.00042 0.00014 0.00022 0.00018 0.00020 0.00029 0.00024 -0.00060 -0.00090 -0.00086 -0.00049 -0.00079 -0.00075 -0.00061 -0.00091 -0.00087 -0.00153 -0.00150 -0.00161 -0.00141 -0.00138 -0.00150 -0.00137 -0.00134 -0.00145 0.00169 0.00168 0.00164 0.00163 0.00148 0.00146 -0.00005 0.00005 0.00016 0.00004 -0.00003 0.00006 0.00010 -0.00012 -0.00007 0.00016 -0.00005 -0.00005 0.00006 0.00022 0.00001 0.00002 -0.00032 0.00012 -0.00035 0.00002 0.00043 -0.00008 0.00006 -0.00004 -0.00001 -0.00006 -0.00015 -0.00021 0.00011 0.00038 -0.00014 -0.00002 0.00017 -0.00028 -0.00012 0.00017 0.00018 0.00011 -0.00008 -0.00036 0.00009 -0.00009 0.00041 -0.00028 0.00021 0.00030 0.00008 -0.00004 -0.00006 0.00011 -0.00038 0.00018 -0.00009 -0.00007 -0.00018 0.00019 -0.00004 -0.00004 0.00007 -0.00007 -0.00007 0.00026 -0.00018 -0.00007 0.00017 -0.00009 -0.00007 -0.00011 0.00018 0.00023 0.00024 0.00031 -0.00109 -0.00143 -0.00169 0.00113 0.00126 0.00083 -0.00051 -0.00057 -0.00078 -0.00055 -0.00074 -0.00087 -0.00018 -0.00037 -0.00050 0.00059 0.00032 0.00021 -0.00006 0.00081 0.00092 0.00129 0.00057 0.00067 0.00104 0.00072 0.00082 0.00119 -0.00081 -0.00104 -0.00060 -0.00048 -0.00071 -0.00027 -0.00072 -0.00095 -0.00052 -0.00044 -0.00029 -0.00028 -0.00028 -0.00013 -0.00012 -0.00040 -0.00026 -0.00024 0.00047 0.00044 0.00055 0.00083 0.00081 0.00091 0.00068 0.00066 0.00076 0.00072 0.00104 0.00074 0.00106 0.00087 0.00118 -0.00017 0.00002 -0.00002 0.00007 0.00001 0.00005 0.00007 -0.00008 -0.00010 0.00004 -0.00001 -0.00003 -0.00002 0.00007 0.00011 0.00003 -0.00025 0.00008 -0.00028 0.00005 0.00022 0.00000 0.00005 -0.00003 -0.00002 -0.00008 -0.00019 -0.00012 0.00030 0.00033 -0.00018 0.00005 0.00015 -0.00019 0.00005 -0.00006 0.00018 0.00008 -0.00009 -0.00020 -0.00009 -0.00001 0.00008 0.00002 0.00018 0.00051 -0.00004 -0.00015 -0.00020 0.00018 -0.00030 -0.00011 0.00023 -0.00002 -0.00009 0.00000 -0.00002 -0.00018 0.00007 0.00001 0.00002 0.00014 -0.00007 0.00007 0.00002 -0.00008 -0.00013 -0.00005 0.00019 0.00019 0.00005 0.00016 -0.00044 -0.00038 -0.00054 0.00194 0.00195 0.00147 0.00010 0.00007 0.00004 0.00003 0.00004 0.00012 0.00063 0.00064 0.00072 0.00054 0.00041 -0.00009 -0.00022 0.00031 0.00009 0.00043 0.00035 0.00014 0.00047 0.00045 0.00023 0.00057 -0.00043 -0.00057 -0.00018 -0.00034 -0.00049 -0.00010 -0.00052 -0.00067 -0.00028 -0.00104 -0.00119 -0.00113 -0.00077 -0.00092 -0.00086 -0.00102 -0.00117 -0.00111 -0.00106 -0.00105 -0.00106 -0.00058 -0.00057 -0.00058 -0.00069 -0.00068 -0.00069 0.00241 0.00272 0.00239 0.00269 0.00234 0.00265 2.82201 1.88919 2.78324 1.88474 2.77993 1.90081 2.76852 1.87965 2.37454 2.40489 2.77696 2.58195 1.95029 2.92614 2.91696 2.08397 2.94544 2.08990 2.94933 2.09147 2.89790 2.10760 2.08044 2.09366 2.09456 2.09957 1.83407 1.83713 1.89419 1.86903 2.23165 1.97062 2.08052 1.84204 1.87074 1.83376 2.02473 1.94212 1.93620 1.89290 1.78791 1.91758 2.06495 1.90262 1.89252 1.89939 1.84530 1.94241 1.93546 1.91192 1.92855 2.06747 1.87534 1.91630 1.95843 1.79622 1.83567 1.98807 1.83565 1.94558 1.92777 1.87014 1.89559 2.12588 2.14826 2.00855 2.19678 2.12044 1.96572 1.45662 -0.71149 -2.77226 -0.67739 -2.87386 1.40065 1.48817 -2.71503 -0.62042 1.19132 -2.97856 -0.92752 0.68728 2.92816 -1.36749 -2.48495 -0.24407 1.74347 -0.12412 3.04089 3.04980 -0.06837 0.84310 2.86699 -1.24434 2.91105 -1.34825 0.82361 -1.13685 0.88704 3.05889 1.02939 -0.99334 -3.12658 -1.02274 -3.04547 1.10448 3.02226 0.99953 -1.13371 -3.07673 1.00499 -0.95965 1.12693 -1.07454 -3.03918 -1.04989 3.03182 1.06718 -2.48120 1.74083 -0.32099 -0.42523 -2.48637 1.73499 1.69830 -0.36285 -2.42467 0.14553 -3.02889 2.44764 -0.72677 -1.89550 1.21326 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000043 0.004913 0.001069 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.276150e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 8 22 9 24 10 25 12 26 13 14 11 14 21 9 10 15 11 16 12 17 13 18 19 20 23 27 1.4934 0.9997 1.4728 0.9973 1.4711 1.0058 1.465 0.9947 1.2566 1.2726 1.4695 1.3663 1.0321 1.5484 1.5435 1.1028 1.5588 1.1059 1.5609 1.1067 1.5334 1.1153 1.1009 1.1079 1.1084 1.1111 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 9 10 12 11 11 14 1 1 1 9 9 10 2 2 2 8 8 11 3 3 3 8 8 12 7 7 7 9 9 13 4 4 4 10 10 19 5 5 11 6 6 7 1 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 22 24 25 26 14 21 21 9 10 15 10 15 15 8 11 16 11 16 16 8 12 17 12 17 17 9 13 18 13 18 18 10 19 20 19 20 20 11 23 23 7 27 27 105.095 105.2669 108.5122 107.0685 127.8746 112.9055 119.1966 105.552 107.1826 105.0706 115.9981 111.2707 110.9414 108.4667 102.4453 109.8696 118.3083 109.0109 108.4228 108.7981 105.7297 111.301 110.9051 109.5349 110.515 118.4636 107.4358 109.7974 112.2147 102.9159 105.1773 113.9184 105.171 111.4729 110.4516 107.1433 108.613 121.8001 123.0854 115.0856 125.8741 121.4955 112.6165 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 22 22 22 24 24 24 25 25 25 26 26 26 14 14 14 21 21 21 11 11 21 21 1 1 1 10 10 10 15 15 15 1 1 1 9 9 9 15 15 15 2 2 2 8 8 8 16 16 16 3 3 3 8 8 8 17 17 17 7 7 9 9 18 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 8 8 8 9 9 9 10 10 10 12 12 12 11 11 11 11 11 11 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 9 10 15 8 11 16 8 12 17 10 19 20 9 13 18 9 13 18 6 27 6 27 2 11 16 2 11 16 2 11 16 3 12 17 3 12 17 3 12 17 7 13 18 7 13 18 7 13 18 4 19 20 4 19 20 4 19 20 5 23 5 23 5 83.4475 -40.7683 -158.8479 -38.7863 -164.6381 80.2824 85.1549 -155.6713 -35.6317 68.2522 -170.663 -53.1451 39.3766 167.7689 -78.3583 -142.4132 -14.0209 99.8519 -7.1426 174.2067 174.7461 -3.9047 48.2879 164.2608 -71.32 166.7706 -77.2566 47.1626 -65.1629 50.81 175.2291 59.004 -56.8814 -179.1293 -58.5792 -174.4646 63.2875 173.1924 57.307 -64.9409 -176.2237 57.6499 -54.9189 64.6124 -61.514 -174.0828 -60.096 173.7776 61.2088 -142.1016 99.8027 -18.3302 -24.3305 -142.4262 99.441 97.3448 -20.7508 -138.8837 8.2001 -173.6982 140.1029 -41.7954 -108.7384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 0 194.07799999999992 AuxInfo=1/0/N:13,12,14,11,10,9,8,7,5,4,6,3,2,1/CRV:1.3,3.3,9.1,11.1/rA:27OOOOO1O1NCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s7s9;s4s10;s5s11;s6s7;s8;s9;s10;s11;s12;s12;s7;s1;s13;s2;s3;s4;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.478304 0.000000 2.574048 3.744305 0.000000 3.762733 5.374646 3.617350 0.000000 4.436806 3.956084 6.209047 5.172438 0.000000 4.714971 4.119096 4.030583 4.255887 4.884078 0.000000 4.310074 3.719471 4.885830 4.067089 2.698245 2.284872 0.000000 1.431597 2.452523 2.391095 2.940132 3.836008 3.370954 3.030389 0.000000 2.399586 1.423470 3.163450 4.234488 3.541702 2.831978 2.529411 1.554200 0.000000 2.438933 3.603369 1.441563 2.423330 5.148429 3.122377 3.679285 1.545423 2.574578 0.000000 3.571477 2.385184 4.577893 4.658379 2.399523 2.854489 1.477474 2.598524 1.556707 3.671946 0.000000 3.156738 4.927942 2.348227 1.429679 5.778427 4.220469 4.542043 2.571178 3.932355 1.541106 4.808972 0.000000 3.713986 2.791362 5.446563 5.141651 1.209069 4.329264 2.467443 3.165629 2.544220 4.559002 1.534698 5.455329 0.000000 4.841597 4.384946 4.661572 3.958237 4.079932 1.223302 1.390824 3.429654 3.037996 3.476399 2.525153 4.322644 3.793819 0.000000 2.014937 3.139317 3.321587 2.508260 3.167246 3.708606 2.753423 1.113742 2.221657 2.212043 2.620403 2.691966 2.830421 3.387232 0.000000 3.132332 2.025281 2.985609 4.586117 4.472257 2.253323 2.870556 2.235934 1.120042 2.603909 2.188609 4.113592 3.488793 2.892296 3.058407 0.000000 3.378718 3.924070 2.111105 2.776002 5.298821 2.178169 3.296011 2.215132 2.691794 1.116335 3.552777 2.206505 4.721008 2.714525 2.779673 2.369706 0.000000 4.414261 2.629054 5.223441 5.688929 3.061502 3.057326 2.134512 3.536191 2.168025 4.483874 1.130998 5.754484 2.161212 2.920718 3.721364 2.402753 4.213082 0.000000 4.154888 5.780097 2.717755 2.009860 6.729515 4.470328 5.197123 3.528160 4.731280 2.194844 5.609843 1.107698 6.409335 4.699940 3.723687 4.693912 2.475932 6.475551 0.000000 2.952102 5.125023 2.526666 2.100688 6.135139 5.178463 5.312917 2.889663 4.380742 2.200764 5.374132 1.103807 5.804005 5.279272 3.009151 4.696611 3.123487 6.352514 1.806104 0.000000 4.792877 4.407589 5.641484 4.216219 2.236532 3.206590 1.026268 3.606192 3.330917 4.348905 2.124259 4.960828 2.494304 2.119065 3.022982 3.838157 4.072824 2.797352 5.655796 5.678388 0.000000 1.007763 2.844552 1.975261 4.104172 5.393290 4.957743 4.980645 2.004473 2.861315 2.418591 4.255915 3.161528 4.597905 5.300446 2.821387 3.287149 3.391762 4.986233 3.998981 2.853905 5.575446 0.000000 3.627019 2.435289 5.612052 5.815384 2.038780 5.047574 3.455910 3.476945 2.777603 4.969084 2.230939 5.938292 1.101145 4.700860 3.345225 3.745748 5.269369 2.594489 6.936303 6.133043 3.588999 4.461993 0.000000 1.867614 1.006531 3.688115 5.273358 4.095735 4.825642 4.272610 2.396793 2.012282 3.653522 3.015213 4.781488 3.044737 5.013294 3.011747 2.777208 4.235910 3.473266 5.716398 4.765458 4.835890 2.293088 2.535076 0.000000 3.148447 3.650609 0.983353 4.353198 6.493378 3.769698 4.958012 2.849423 3.139066 2.005948 4.577567 3.168098 5.621088 4.613223 3.881964 2.641896 2.228399 5.025823 3.390663 3.487786 5.827823 2.541967 5.756117 3.802588 0.000000 3.475160 5.223109 3.989022 0.980994 4.656968 4.742114 4.094157 2.857369 4.220520 2.834706 4.545727 1.996181 4.733255 4.309102 2.151855 4.795015 3.382581 5.646202 2.818530 2.259964 4.091535 3.990442 5.356741 4.995610 4.786368 0.000000 5.695825 5.451737 5.424399 4.083614 4.592799 2.052512 2.102285 4.270139 4.089101 4.157884 3.474872 4.696504 4.558666 1.102528 4.046265 3.972044 3.359985 3.874397 4.933341 5.711693 2.391826 6.171621 5.554590 6.029282 5.443317 4.497282 0.000000 0.8050990 0.5360891 0.4685896 -18.75327 -14.03963 -10.01041 -10.00863 -9.96836 -9.96544 -9.96436 -9.96406 -9.95009 -1.01611 -0.99028 -0.98580 -0.96117 -0.94956 -0.92972 -0.85814 -0.72603 -0.69864 -0.65098 -0.59120 -0.57825 -0.56489 -0.52744 -0.50989 -0.49762 -0.47769 -0.46984 -0.46442 -0.44512 -0.43584 -0.42396 -0.40376 -0.39993 -0.38762 -0.37961 -0.37401 -0.36858 -0.36520 -0.35080 -0.31048 -0.30550 -0.28655 -0.27809 -0.26575 -0.25814 -0.24781 -0.23323 -0.22859 -0.22546 -0.21140 -0.09385 -0.04207 0.00054 0.02358 0.04791 0.06934 0.07816 0.08469 0.09942 0.10295 0.10896 0.12011 0.13152 0.13698 0.14599 0.15714 0.15764 0.17393 0.17818 0.18205 0.18883 0.20459 0.21533 0.22210 0.22615 0.25789 0.27337 0.28471 0.29127 0.29434 0.31268 0.32512 0.33365 0.34307 0.35281 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79657 -18.79392 -18.78145 -18.76862 -18.75701 -18.75327 -14.03963 -10.01041 -10.00863 -9.96836 -9.96544 -9.96436 -9.96406 -9.95009 -1.01611 -0.99028 -0.98580 -0.96117 -0.94956 -0.92972 -0.85814 -0.72603 -0.69864 -0.65098 -0.59120 -0.57825 -0.56489 -0.52744 -0.50989 -0.49762 -0.47769 -0.46984 -0.46442 -0.44512 -0.43584 -0.42396 -0.40376 -0.39993 -0.38762 -0.37961 -0.37401 -0.36858 -0.36520 -0.35080 -0.31048 -0.30550 -0.28655 -0.27809 -0.26575 -0.25814 -0.24781 -0.23323 -0.22859 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.13227 0.85956 0.93518 0.91213 1.15767 1.08069 1.22730 0.38702 0.34893 0.43627 1.13225 0.85956 0.93454 0.91059 1.25215 0.97138 1.24783 0.46890 0.22555 0.46128 1.13229 0.85954 0.93843 0.91133 1.20044 1.25361 1.00740 0.45386 0.48198 0.23330 1.13229 0.85956 0.94362 0.89215 1.25675 1.14871 1.05562 0.47263 0.40084 0.27362 1.13248 0.85919 0.97834 0.83745 0.95665 1.31776 1.11983 0.33597 0.40421 0.22854 1.13242 0.85930 0.96642 0.85350 1.03910 1.31336 1.06441 0.35590 0.43775 0.24577 1.15919 0.83118 0.82650 0.70919 1.13783 0.94794 1.01884 0.42570 0.10833 0.20462 1.17440 0.81406 0.74323 0.54178 0.87001 0.75446 0.94301 0.02426 0.06379 0.19057 1.17442 0.81404 0.74282 0.56483 0.86623 0.74935 0.93997 0.04278 0.02919 0.21199 1.17443 0.81399 0.74799 0.56341 0.85774 0.87866 0.81998 0.09447 0.09121 0.10710 1.17436 0.81406 0.73616 0.58322 0.91736 0.77102 0.91375 0.15161 -0.00029 0.06042 1.17439 0.81417 0.74696 0.60179 0.87259 0.93520 0.79114 0.11689 0.21985 0.10168 1.17461 0.81388 0.80232 0.47088 0.66031 0.98601 0.85030 0.13537 0.17274 0.05421 1.17452 0.81426 0.80134 0.36087 0.75213 0.93234 0.84295 0.13470 0.14006 0.09503 0.51467 0.26683 0.50925 0.21439 0.50548 0.21109 0.49699 0.22870 0.51406 0.25147 0.51431 0.27059 0.48333 0.18593 0.45902 0.16296 0.51149 0.26051 0.46087 0.17279 0.48447 0.14145 0.49259 0.15843 0.51404 0.28837 -0.2940 -0.4340 0.0193 0.5245 -82.1911 -86.0796 -88.1299 5.3225 -1.4051 -2.4314 3.2758 -0.6128 -2.6630 5.3225 -1.4051 -2.4314 74.9658 -5.5108 2.8132 34.9987 0.0442 11.6262 -6.6595 0.5917 -8.9485 -9.0559 -1775.2483 -940.9722 -632.5831 78.6617 119.6565 119.0849 0.9414 75.6239 -27.5327 -447.6795 -418.5353 -336.7122 2.1402 -34.3607 57.2383 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.07799999999992 AuxInfo=1/0/N:13,12,14,11,10,9,8,7,5,4,6,3,2,1/CRV:1.3,3.3,9.1,11.1/rA:27OOOOO1O1NCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s7s9;s4s10;s5s11;s6s7;s8;s9;s10;s11;s12;s12;s7;s1;s13;s2;s3;s4;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.679687 0.000000 2.823830 4.241891 0.000000 2.905177 4.987363 3.648587 0.000000 5.362926 4.064945 5.799065 5.629914 0.000000 4.632004 4.394761 2.741998 5.701360 4.958091 0.000000 4.697113 3.752882 3.951430 5.412685 2.662716 2.350359 0.000000 1.493430 2.451849 2.451509 2.770162 4.059742 3.651454 3.313296 0.000000 2.422373 1.472836 3.020839 4.312112 3.652891 3.061861 2.602456 1.548408 0.000000 2.444339 3.859272 1.471069 2.537070 4.731528 3.180211 3.421813 1.543532 2.622087 0.000000 3.870380 2.364029 4.009759 5.154323 2.441531 3.020078 1.469511 2.667694 1.558795 3.428510 0.000000 2.889378 4.983128 2.417709 1.465001 5.743728 4.632097 4.843211 2.556978 3.978278 1.560867 4.842945 0.000000 4.383571 2.816090 5.106992 5.215881 1.256607 4.444750 2.420968 3.206348 2.566807 4.165568 1.533384 5.299244 0.000000 5.023597 4.504855 3.477559 5.720067 3.998382 1.272594 1.366321 3.760486 3.172764 3.385925 2.547871 4.819759 3.748072 0.000000 2.074337 2.762937 3.415375 2.476609 3.572173 4.466696 3.582578 1.102776 2.202860 2.194392 2.894947 2.790649 2.867123 4.304285 0.000000 2.744332 2.121185 2.603468 4.842453 4.529491 2.450439 2.867641 2.176271 1.105888 2.780085 2.177705 4.215810 3.502511 2.975296 3.101763 0.000000 3.412417 4.275060 2.138166 3.112560 4.183882 2.844287 2.756519 2.179397 2.905159 1.106731 3.180559 2.207249 3.868855 2.695302 2.562100 3.125746 0.000000 4.502484 2.443522 4.693649 6.159826 3.037387 3.337043 2.124511 3.528718 2.109719 4.361296 1.115294 5.823592 2.119107 3.003781 3.843778 2.416419 4.183498 0.000000 3.966806 5.875970 3.010368 2.049966 6.009856 4.913301 5.094961 3.425252 4.753969 2.202074 5.372772 1.100900 5.777461 4.965784 3.539284 4.979196 2.362940 6.403471 0.000000 2.971023 5.364375 2.346639 2.135901 6.696378 4.953282 5.579543 3.105750 4.439119 2.164095 5.516610 1.107933 6.131881 5.391867 3.557383 4.464694 3.004294 6.398157 1.793907 0.000000 5.415475 4.430155 4.784741 5.752543 2.129685 3.250574 1.032059 3.964537 3.417613 4.055996 2.098854 5.321062 2.403591 2.075505 3.978614 3.845571 3.237035 2.721054 5.433698 6.177533 0.000000 0.999708 3.207842 2.252114 3.303171 6.006017 4.342646 4.908634 2.001839 2.744536 2.415220 4.247978 2.883366 5.029826 4.965987 2.854175 2.661285 3.468764 4.810312 3.942187 2.654581 5.731662 0.000000 4.224856 2.436395 5.541551 5.307065 2.080450 5.218536 3.426723 3.355190 2.766243 4.605536 2.240757 5.609918 1.108402 4.693312 2.898497 3.783744 4.540912 2.583238 6.225382 6.374625 3.508805 4.994012 0.000000 2.067416 0.997323 4.159052 4.653035 4.835652 4.878631 4.515584 2.415464 1.984305 3.846896 3.218335 4.743755 3.621918 5.144686 2.767334 2.475329 4.490946 3.406265 5.738390 4.977734 5.223470 2.631188 3.146138 0.000000 3.445777 4.229724 1.005837 4.476611 5.599127 1.792745 3.407613 2.836100 2.908851 2.028634 3.643446 3.267778 4.930429 2.709570 3.823986 2.273844 2.276214 4.199178 3.719139 3.325669 4.308982 2.926872 5.485555 4.346820 0.000000 2.234594 4.488185 3.706471 0.994709 5.786720 5.852385 5.613413 2.555847 4.055880 2.765089 5.106359 1.997779 5.185267 5.983963 2.326684 4.590253 3.558589 6.015308 2.865210 2.338314 6.051538 2.741807 5.096130 3.996388 4.561110 0.000000 6.002709 5.569205 4.238299 6.329726 4.412697 2.081202 2.066144 4.689419 4.240994 4.111825 3.468719 5.388297 4.450491 1.111086 5.128197 4.081144 3.237105 3.908890 5.317137 6.003810 2.301363 5.936323 5.484303 6.222912 3.488260 6.727173 0.000000 0.7897368 0.5173849 0.4412226 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= 165 165 165 165 165 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5736 LenP2D= 19560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.25D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 164 164 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -779.365152424640 -779.256612170029 0.108540254611 -779.584950082295 -0.328337912266 -779.606317439760 -0.021367357465 -779.654698194913 -0.048380755153 -779.657858628513 -0.003160433600 -779.658507054344 -0.000648425832 -779.658544718812 -0.000037664468 -779.658546991392 -0.000002272580 -779.658501290888 0.000045700504 -779.658501552403 -0.000000261515 -779.658501538448 0.000000013955 -779.658501611338 -0.000000072890 -779.658501625889 -0.000000014551 -779.658501626481 -0.000000000592 -779.658501626482 -0.000000000001 -779.658501626514 -0.000000000032 -779.658501627 17 7.769118246886e+02 -3.873095411597e+03 1.295094053314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15649796e-01 -1.70747329e-01 7.59009717e-03 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 8 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022120216 -0.025726859 -0.007405715 0.007689852 -0.032275704 0.009082003 -0.013616821 -0.012350555 0.021102454 0.010061403 0.015371583 -0.020753509 0.018999941 0.022438534 -0.066497234 -0.024085805 0.003553903 0.059790798 0.002130808 0.001738386 -0.003823429 0.006601222 0.012506873 -0.008584805 0.005057373 0.006856318 0.015662606 -0.002387698 0.010688505 -0.007731180 0.005291056 0.012656831 0.009743691 -0.002814061 0.005550209 0.009352070 -0.016345917 -0.008705326 0.060134326 0.027481846 -0.011972620 -0.052277633 0.002278542 0.003831106 0.007861940 0.000025554 0.000335049 -0.012944390 -0.002214174 -0.005976777 -0.007725289 -0.008024336 -0.002010019 -0.006830991 0.000359408 -0.006454032 0.003815398 -0.002011062 -0.004041716 0.004035276 0.000947601 0.002578997 -0.001067640 0.004081432 0.007361334 -0.003808982 0.000315620 -0.006444855 0.002069087 -0.000363178 0.009999552 0.001588886 -0.000349170 -0.000446506 0.006062483 0.001836753 -0.002766687 -0.005312932 0.001174029 0.003704475 -0.005537289 0.066497234 0.016891387 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -779.688907532706 -779.688935833931 -0.000028301225 -779.688934942942 0.000000890990 -779.688936275437 -0.000001332496 -779.688936344815 -0.000000069377 -779.688936377316 -0.000000032501 -779.688936378212 -0.000000000896 -779.688936378272 -0.000000000060 -779.688936378309 -0.000000000038 -779.688936378 9 7.762638331295e+02 -3.850336706318e+03 1.283805031366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808259 -18.794632 -18.776529 -18.775489 -18.767784 -18.757419 -14.068680 -10.034783 -10.021850 -9.989625 -9.984024 -9.975325 -9.968997 -9.946870 -1.001899 -0.982846 -0.973364 -0.944552 -0.928268 -0.923442 -0.886503 -0.744903 -0.705491 -0.656435 -0.609156 -0.594784 -0.558147 -0.537412 -0.515823 -0.491623 -0.489346 -0.471191 -0.455353 -0.440144 -0.436529 -0.430203 -0.420924 -0.401644 -0.393761 -0.386208 -0.376794 -0.366105 -0.360070 -0.358140 -0.316913 -0.308983 -0.301257 -0.282950 -0.271555 -0.259513 -0.254596 -0.247549 -0.237086 -0.227470 -0.219973 -0.113214 -0.070706 0.003529 0.037655 0.042413 0.060198 0.076154 0.082086 0.086663 0.093645 0.110387 0.115544 0.124083 0.127488 0.133730 0.145243 0.149331 0.151101 0.165336 0.172870 0.178112 0.198700 0.200850 0.206989 0.218091 0.250659 0.261927 0.273920 0.276336 0.291288 0.291854 0.304934 0.312697 0.336046 0.343186 0.355940 0.361861 0.381505 0.388546 0.395552 0.405303 0.424275 0.431758 0.438775 0.470084 0.473857 0.494180 0.510439 0.537849 0.567561 0.599551 0.610785 0.623287 0.628325 0.653423 0.665401 0.686627 0.710663 0.730588 0.748735 0.762670 0.782955 0.789098 0.804178 0.813784 0.838803 0.854848 0.871834 0.873476 0.899974 0.925569 0.939599 0.958129 0.973047 0.983470 1.003479 1.018628 1.023567 1.040962 1.080632 1.081126 1.100996 1.116506 1.123441 1.157900 1.195033 1.242499 1.258051 1.321618 1.381119 1.393456 1.608710 1.620471 1.631695 1.714599 1.725093 1.780315 22.356163 22.396819 22.437965 22.533173 22.590865 22.611289 22.631661 31.433798 41.460206 41.475977 41.491174 41.512306 41.516711 41.518272 29.117351 29.118581 29.118067 29.117983 29.118203 29.118559 22.045156 15.958087 15.955460 15.956879 15.958704 15.957942 15.959018 15.959124 2.604405 2.490446 2.364513 2.504725 2.670817 2.586869 2.172742 1.747382 1.788746 1.700743 1.665734 1.603707 1.623859 1.570583 1.459660 1.456280 1.528247 1.236939 1.525365 1.561847 1.751077 1.805032 1.727669 1.835026 2.027396 1.757229 1.691429 1.602754 1.725351 1.766032 1.992456 2.080160 2.222543 2.107404 2.296891 2.179600 2.141873 2.283673 2.268033 2.284028 2.263535 2.029147 2.048532 1.943623 1.999731 1.687269 1.524150 1.699948 1.732004 1.388212 1.757520 1.546000 1.656583 1.666652 1.710232 1.744964 1.641701 1.785617 1.771849 1.759531 1.735880 1.631766 1.586378 1.951924 1.664333 1.704629 1.821517 2.267660 1.966010 1.949865 1.492869 1.895550 1.748415 1.691646 1.798124 2.035454 2.049971 1.905589 1.961502 2.069639 1.795287 2.197096 2.392009 2.008673 1.892328 2.688723 2.438721 3.216469 2.168038 2.396257 2.242489 2.290334 2.485804 2.453588 2.401971 2.521171 2.501202 2.444251 2.505914 2.739504 2.720568 2.607752 2.855923 2.671830 2.797823 2.862129 2.801508 2.847528 2.727524 2.829319 2.777394 3.032223 3.100834 2.906707 2.787922 2.866246 2.835086 2.764089 2.898618 2.771033 2.796224 2.815033 2.834742 2.772455 2.698447 2.805277 2.948798 3.066614 3.154152 3.078872 3.329745 3.547035 4.889624 4.941464 4.946135 4.951683 4.878155 4.840886 57.401509 57.410554 57.408688 57.402649 57.395999 57.377924 57.384590 80.074837 105.849972 105.847111 105.849451 105.846899 105.846916 105.846942 7.762638331295D+02 PT4261.900S 2018-01-26T08:30:15.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O N C C C C C C C H H H H H H H H H H H H H -0.477013 -0.464033 -0.472168 -0.435777 -0.170417 -0.267930 -0.369333 -0.119557 -0.135609 -0.148980 -0.121662 -0.374656 -0.120634 -0.048186 0.218504 0.276360 0.283434 0.274316 0.234471 0.215106 0.330739 0.378024 0.228002 0.366341 0.374079 0.348985 0.197595 0.00000 -18.75742 -14.06868 -10.03478 -10.02185 -9.98963 -9.98402 -9.97532 -9.96900 -9.94687 -1.00190 -0.98285 -0.97336 -0.94455 -0.92827 -0.92344 -0.88650 -0.74490 -0.70549 -0.65644 -0.60916 -0.59478 -0.55815 -0.53741 -0.51582 -0.49162 -0.48935 -0.47119 -0.45535 -0.44014 -0.43653 -0.43020 -0.42092 -0.40164 -0.39376 -0.38621 -0.37679 -0.36610 -0.36007 -0.35814 -0.31691 -0.30898 -0.30126 -0.28295 -0.27156 -0.25951 -0.25460 -0.24755 -0.23709 -0.22747 -0.21997 -0.11321 -0.07071 0.00353 0.03765 0.04241 0.06020 0.07615 0.08209 0.08666 0.09365 0.11039 0.11554 0.12408 0.12749 0.13373 0.14524 0.14933 0.15110 0.16534 0.17287 0.17811 0.19870 0.20085 0.20699 0.21809 0.25066 0.26193 0.27392 0.27634 0.29129 0.29185 0.30493 0.31270 0.33605 0.34319 0.35594 0.36186 0.38150 0.38855 0.39555 0.40530 0.42428 0.43176 0.43878 0.47008 0.47386 0.49418 0.51044 0.53785 0.56756 0.59955 0.61079 0.62329 0.62833 0.65342 0.66540 0.68663 0.71066 0.73059 0.74873 0.76267 0.78295 0.78910 0.80418 0.81378 0.83880 0.85485 0.87183 0.87348 0.89997 0.92557 0.93960 0.95813 0.97305 0.98347 1.00348 1.01863 1.02357 1.04096 1.08063 1.08113 1.10100 1.11651 1.12344 1.15790 1.19503 1.24250 1.25805 1.32162 1.38112 1.39346 1.60871 1.62047 1.63170 1.71460 1.72509 1.78032 22.35616 22.39682 22.43797 22.53317 22.59087 22.61129 22.63166 31.43380 41.46021 41.47598 41.49117 41.51231 41.51671 41.51827 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80826 -18.79463 -18.77653 -18.77549 -18.76778 -18.75742 -14.06868 -10.03478 -10.02185 -9.98963 -9.98402 -9.97532 -9.96900 -9.94687 -1.00190 -0.98285 -0.97336 -0.94455 -0.92827 -0.92344 -0.88650 -0.74490 -0.70549 -0.65644 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0.26385 0.47665 0.17640 0.46913 0.15970 0.50383 0.24822 0.46923 0.15815 0.45858 0.15391 0.47877 0.15297 0.51065 0.28769 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 O O O O O O N C C C C C C C H H H H H H H H H H H H H -0.483643 -0.470833 -0.479109 -0.429046 -0.206559 -0.315408 -0.353336 -0.209783 -0.132959 -0.153538 -0.087446 -0.366999 -0.102553 -0.055580 0.296048 0.275463 0.236460 0.292775 0.224368 0.225555 0.346950 0.371173 0.247947 0.372618 0.387517 0.368260 0.201656 0.00000 7.87915405e-01 1.70441041e-01 3.98691075e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0027 0.4332 1.0134 2.2859 -87.4121 -77.9837 -99.7544 5.9485 -0.0853 -1.2048 0.9713 10.3997 -11.3710 5.9485 -0.0853 -1.2048 85.8855 23.3689 1.2875 26.0960 -5.5494 28.8642 31.4655 -21.4232 -12.3989 10.3328 -1929.7102 -795.2542 -911.5088 16.0050 -49.7367 32.9268 -95.6996 -67.1039 -116.0265 -420.9256 -558.6272 -276.4092 -27.0935 -11.4072 8.8167 0 -779.6889364 9.638E-9 3.947E-5 0.7221259,7.7319524,-8.4540784,4.4225869,-0.0634172,-0.8957525 C01 [X(C7H13N1O6)] 0.7879154 0.170441 0.3986911 @ 0.000091039 0.000002370 -0.000021243 0.000064157 0.000053864 -0.000034428 0.000006959 0.000020884 0.000008277 -0.000001716 -0.000034246 0.000023739 -0.000019945 -0.000100602 0.000061844 -0.000017653 -0.000033367 -0.000004641 0.000002777 0.000024567 0.000057610 -0.000058466 -0.000082036 -0.000056762 0.000051497 0.000023086 0.000036943 -0.000049529 -0.000088324 -0.000022102 -0.000063739 -0.000040198 0.000011260 0.000060123 0.000028044 0.000044337 0.000058504 0.000044752 -0.000109629 0.000025017 0.000038339 -0.000041039 -0.000034812 -0.000010770 -0.000014068 0.000004738 -0.000014626 0.000019937 -0.000005925 0.000048980 0.000013724 -0.000004225 -0.000000576 0.000010715 -0.000017586 0.000010635 -0.000013793 0.000003955 0.000001085 -0.000001270 -0.000048995 -0.000006905 0.000001854 0.000019930 0.000033004 0.000002405 -0.000024229 0.000001729 -0.000011172 -0.000041072 -0.000000689 -0.000014287 -0.000011331 0.000078125 0.000056514 0.000032334 0.000023319 -0.000026203 -0.000021806 -0.000020442 0.000021477 194.07799999999992 AuxInfo=1/0/N:13,12,14,11,10,9,8,7,5,4,6,3,2,1/CRV:1.3,3.3,9.1,11.1/rA:27OOOOO1O1NCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s7s9;s4s10;s5s11;s6s7;s8;s9;s10;s11;s12;s12;s7;s1;s13;s2;s3;s4;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000247324 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H13NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.07799999999992 0 1 AuxInfo=1/0/N:13,12,14,11,10,9,8,7,5,4,6,3,2,1/CRV:1.3,3.3,9.1,11.1/rA:27OOOOO1O1NCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s7s9;s4s10;s5s11;s6s7;s8;s9;s10;s11;s12;s12;s7;s1;s13;s2;s3;s4;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14376.inp" -scrdir="/scratch/" chk=000247324-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 000247324 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000258 0.000078 0.027096 0.009781 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.114143e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1010.5788720603 166 388 166 55 55 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 27 27 27 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 0 194.07799999999992 AuxInfo=1/0/N:13,12,14,11,10,9,8,7,5,4,6,3,2,1/CRV:1.3,3.3,9.1,11.1/rA:27OOOOO1O1NCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s7s9;s4s10;s5s11;s6s7;s8;s9;s10;s11;s12;s12;s7;s1;s13;s2;s3;s4;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.679686 0.000000 2.823829 4.241892 0.000000 2.905177 4.987364 3.648587 0.000000 5.362925 4.064945 5.799065 5.629914 0.000000 4.632003 4.394762 2.741998 5.701360 4.958091 0.000000 4.697113 3.752883 3.951430 5.412685 2.662716 2.350360 0.000000 1.493430 2.451848 2.451509 2.770162 4.059742 3.651454 3.313296 0.000000 2.422373 1.472836 3.020840 4.312112 3.652890 3.061861 2.602456 1.548408 0.000000 2.444338 3.859272 1.471069 2.537070 4.731528 3.180211 3.421813 1.543532 2.622088 0.000000 3.870380 2.364029 4.009759 5.154324 2.441531 3.020079 1.469512 2.667694 1.558795 3.428510 0.000000 2.889378 4.983128 2.417709 1.465001 5.743728 4.632098 4.843212 2.556979 3.978279 1.560868 4.842946 0.000000 4.383570 2.816090 5.106992 5.215881 1.256607 4.444751 2.420969 3.206347 2.566807 4.165568 1.533384 5.299244 0.000000 5.023597 4.504855 3.477559 5.720067 3.998382 1.272594 1.366322 3.760486 3.172764 3.385925 2.547872 4.819760 3.748073 0.000000 2.074337 2.762938 3.415375 2.476609 3.572173 4.466696 3.582579 1.102776 2.202861 2.194392 2.894947 2.790648 2.867124 4.304286 0.000000 2.744331 2.121185 2.603469 4.842453 4.529490 2.450439 2.867641 2.176271 1.105888 2.780085 2.177705 4.215810 3.502511 2.975295 3.101763 0.000000 3.412417 4.275060 2.138165 3.112560 4.183882 2.844287 2.756519 2.179397 2.905159 1.106730 3.180559 2.207249 3.868855 2.695302 2.562100 3.125745 0.000000 4.502484 2.443523 4.693650 6.159826 3.037387 3.337044 2.124512 3.528717 2.109719 4.361296 1.115295 5.823593 2.119108 3.003781 3.843778 2.416419 4.183498 0.000000 3.966806 5.875970 3.010368 2.049965 6.009855 4.913301 5.094961 3.425252 4.753969 2.202074 5.372772 1.100899 5.777461 4.965785 3.539283 4.979196 2.362940 6.403471 0.000000 2.971022 5.364375 2.346638 2.135900 6.696377 4.953281 5.579543 3.105750 4.439119 2.164095 5.516610 1.107933 6.131881 5.391867 3.557382 4.464694 3.004294 6.398156 1.793907 0.000000 5.415475 4.430156 4.784741 5.752543 2.129685 3.250575 1.032060 3.964538 3.417613 4.055996 2.098854 5.321063 2.403592 2.075505 3.978615 3.845571 3.237035 2.721055 5.433698 6.177533 0.000000 0.999708 3.207842 2.252115 3.303171 6.006017 4.342646 4.908634 2.001839 2.744536 2.415220 4.247978 2.883366 5.029826 4.965987 2.854175 2.661285 3.468763 4.810312 3.942188 2.654581 5.731663 0.000000 4.224856 2.436395 5.541552 5.307065 2.080450 5.218536 3.426723 3.355190 2.766243 4.605536 2.240757 5.609918 1.108402 4.693312 2.898498 3.783744 4.540912 2.583239 6.225382 6.374625 3.508805 4.994012 0.000000 2.067415 0.997323 4.159052 4.653034 4.835652 4.878630 4.515584 2.415463 1.984304 3.846895 3.218335 4.743754 3.621918 5.144687 2.767334 2.475328 4.490946 3.406265 5.738390 4.977733 5.223471 2.631187 3.146138 0.000000 3.445777 4.229725 1.005838 4.476611 5.599127 1.792744 3.407613 2.836100 2.908851 2.028634 3.643447 3.267779 4.930429 2.709570 3.823986 2.273844 2.276214 4.199179 3.719139 3.325669 4.308982 2.926872 5.485556 4.346820 0.000000 2.234595 4.488186 3.706471 0.994708 5.786720 5.852385 5.613414 2.555847 4.055881 2.765089 5.106360 1.997778 5.185267 5.983964 2.326684 4.590254 3.558589 6.015308 2.865209 2.338313 6.051539 2.741807 5.096130 3.996387 4.561111 0.000000 6.002708 5.569205 4.238300 6.329727 4.412697 2.081203 2.066144 4.689420 4.240994 4.111826 3.468719 5.388298 4.450492 1.111086 5.128198 4.081144 3.237106 3.908891 5.317137 6.003810 2.301363 5.936324 5.484303 6.222913 3.488261 6.727174 0.000000 C7H13NO6 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 0 194.07799999999992 AuxInfo=1/0/N:13,12,14,11,10,9,8,7,5,4,6,3,2,1/CRV:1.3,3.3,9.1,11.1/rA:27OOOOO1O1NCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s7s9;s4s10;s5s11;s6s7;s8;s9;s10;s11;s12;s12;s7;s1;s13;s2;s3;s4;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7897367 0.5173848 0.4412225 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= 6105 NPrTT= 31209 LenC2= 5736 LenP2D= 19560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.25D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -779.408066870127 -779.480957655092 -0.072890784965 -779.580098550065 -0.099140894973 -778.876609939702 0.703488610363 -779.616001989468 -0.739392049766 -779.684081177290 -0.068079187822 -779.688577022570 -0.004495845280 -779.688867044974 -0.000290022404 -779.688867397841 -0.000000352867 -779.688879305641 -0.000011907800 -779.688901494156 -0.000022188515 -779.688901663033 -0.000000168877 -779.688901659154 0.000000003879 -779.688901861590 -0.000000202436 -779.688901878639 -0.000000017050 -779.688901878922 -0.000000000283 -779.688901878981 -0.000000000059 -779.688901878973 0.000000000008 -779.688901878945 0.000000000027 -779.688901879 19 7.762639454931e+02 -3.850336702116e+03 1.283804982683e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 939524096 MDV= 843349966 LenX= 843349966 LenY= 843321969 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407262. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.27D-15 1.19D-09 XBig12= 1.19D+02 4.09D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.27D-15 1.19D-09 XBig12= 2.67D+01 1.14D+00. 81 vectors produced by pass 2 Test12= 7.27D-15 1.19D-09 XBig12= 6.40D-02 2.75D-02. 81 vectors produced by pass 3 Test12= 7.27D-15 1.19D-09 XBig12= 4.10D-05 5.75D-04. 55 vectors produced by pass 4 Test12= 7.27D-15 1.19D-09 XBig12= 3.92D-09 4.92D-06. 5 vectors produced by pass 5 Test12= 7.27D-15 1.19D-09 XBig12= 3.05D-13 5.86D-08. 1 vectors produced by pass 6 Test12= 7.27D-15 1.19D-09 XBig12= 1.46D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 385 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.637 -3.010 105.008 -9.636 -1.400 93.268 155.773 -13.683 181.126 -35.594 11.022 180.633 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1339.700S 2018-01-26T08:36:05.000+01:00 -18.80827 -18.79463 -18.77652 -18.77550 -18.76778 -18.75741 -14.06868 -10.03479 -10.02186 -9.98963 -9.98402 -9.97532 -9.96899 -9.94686 -1.00190 -0.98285 -0.97336 -0.94455 -0.92827 -0.92343 -0.88651 -0.74490 -0.70549 -0.65643 -0.60916 -0.59479 -0.55814 -0.53741 -0.51582 -0.49162 -0.48935 -0.47119 -0.45536 -0.44014 -0.43653 -0.43020 -0.42092 -0.40165 -0.39376 -0.38621 -0.37680 -0.36610 -0.36007 -0.35814 -0.31691 -0.30898 -0.30126 -0.28295 -0.27156 -0.25951 -0.25460 -0.24755 -0.23709 -0.22747 -0.21996 -0.11322 -0.07071 0.00353 0.03767 0.04242 0.06019 0.07615 0.08209 0.08666 0.09365 0.11038 0.11554 0.12408 0.12749 0.13372 0.14524 0.14933 0.15110 0.16534 0.17287 0.17811 0.19870 0.20085 0.20699 0.21810 0.25065 0.26192 0.27392 0.27633 0.29126 0.29187 0.30490 0.31269 0.33605 0.34320 0.35594 0.36186 0.38150 0.38853 0.39555 0.40532 0.42427 0.43175 0.43877 0.47008 0.47386 0.49418 0.51046 0.53784 0.56757 0.59955 0.61079 0.62329 0.62831 0.65342 0.66540 0.68662 0.71065 0.73058 0.74873 0.76268 0.78298 0.78910 0.80419 0.81380 0.83879 0.85487 0.87184 0.87348 0.89997 0.92557 0.93960 0.95813 0.97304 0.98346 1.00348 1.01862 1.02355 1.04096 1.08063 1.08114 1.10099 1.11650 1.12345 1.15790 1.19504 1.24249 1.25805 1.32161 1.38113 1.39342 1.60872 1.62047 1.63169 1.71460 1.72509 1.78032 22.35615 22.39682 22.43796 22.53317 22.59087 22.61130 22.63166 31.43380 41.46020 41.47597 41.49117 41.51231 41.51672 41.51828 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 O O O O O O N C C C C C C C H H H H H H H H H H H H H -0.483609 -0.470853 -0.479077 -0.429078 -0.206522 -0.315410 -0.353257 -0.209888 -0.132576 -0.153532 -0.087810 -0.366893 -0.102548 -0.055576 0.296010 0.275397 0.236386 0.292834 0.224354 0.225544 0.346964 0.371191 0.247932 0.372608 0.387518 0.368244 0.201647 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 O O O O N C C C C C C C -0.112419 -0.098245 -0.091559 -0.060834 -0.206522 -0.315410 -0.006293 0.086122 0.142821 0.082854 0.205024 0.083005 0.145385 0.146071 0.00000 8.28652187e-01 3.02938498e-01 1.75204277e-01 1.02637107e+02 -3.00963439e+00 1.05008454e+02 -9.63578916e+00 -1.40019606e+00 9.32680721e+01 -12.8299 -0.0006 -0.0005 -0.0002 4.1707 10.7820 50.9035 65.9265 105.7399 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.6089 65.6937 105.7348 111.9667 119.6425 146.3805 153.3145 175.9269 194.2828 222.5918 243.1745 279.1895 284.0028 321.3731 344.1911 386.3329 429.0444 482.5811 508.5582 525.1937 579.0924 609.0567 646.4299 668.8225 698.0686 736.9293 752.3360 772.7408 815.5322 819.6261 898.5753 946.4550 955.9666 971.0401 977.8050 1012.7932 1021.5026 1044.6476 1055.8055 1068.5995 1103.0906 1171.9261 1196.1149 1220.3867 1240.7643 1250.3378 1271.5745 1284.5187 1293.9103 1309.0526 1334.9650 1339.4776 1344.9286 1368.1950 1373.2584 1377.9792 1390.9927 1406.1354 1473.2681 1496.1238 1607.0674 1634.1987 2924.7479 2974.0516 2997.7749 3011.7210 3018.7330 3021.2089 3067.8165 3100.3304 3291.0958 3403.6616 3438.5809 3465.9640 3506.7331 5.7828 5.7367 3.4740 7.6083 4.0446 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