Gaussian 09 GINC-KIMIK2077 CBGUSER 000188843 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.08929999999992 0 1 AuxInfo=1/0/N:11,12,14,8,7,9,13,10,6,5,4,3,1,2/E:(1,2)/CRV:6.3,7.3,8.3,9.2,10.1,11.1/rA:27OOOO1O1N2CCC3C3CCC3CHHHHHHHHHHHHH/rB:;;;;s2;s2;s1;s6;s1s4s7;s9;s9;s3s5s8;s3;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12109.inp" -scrdir="/scratch/" chk=000188843.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000188843 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 14 12 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 14.0030740 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 0 0 0 0 0 2 0 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 5 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 14 14 14 8 10 6 7 13 14 10 13 9 10 15 16 13 17 18 11 12 19 20 21 22 23 24 25 26 27 1.4367 1.3993 1.4083 1.4433 1.3785 1.4532 1.1994 1.203 1.3047 1.5167 1.1095 1.1109 1.5184 1.1117 1.1087 1.4985 1.4952 1.0988 1.1022 1.1 1.0998 1.1042 1.097 1.0949 1.0952 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 13 2 2 2 2 10 10 15 1 1 1 13 13 17 6 6 11 1 1 4 9 9 9 19 19 20 9 9 9 22 22 23 3 3 5 3 3 3 25 25 26 1 2 3 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 10 7 14 9 10 15 16 15 16 16 13 17 18 17 18 18 11 12 12 4 7 7 19 20 21 20 21 21 22 23 24 23 24 24 5 8 8 25 26 27 26 27 27 117.6062 108.0729 116.7807 112.7397 109.9288 111.8753 102.4683 111.5404 110.4778 110.204 108.3195 111.1123 103.7864 110.9075 112.1518 110.3442 116.728 125.8496 117.4197 121.2804 106.06 132.6592 111.054 112.6277 110.6586 107.3624 107.938 106.9778 110.9886 111.3203 112.5604 106.7489 107.6675 107.2773 122.7269 107.0372 130.2359 109.9301 102.5322 109.1214 112.0619 110.8391 112.018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 7 6 6 6 14 14 13 13 13 2 2 2 2 15 15 16 16 1 1 17 17 18 18 6 6 6 12 12 12 6 6 6 11 11 11 1 1 1 1 1 2 2 2 2 3 3 3 3 3 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 8 8 8 10 10 6 7 7 7 13 13 14 14 14 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 13 17 18 4 7 9 10 15 16 5 8 25 26 27 11 12 1 4 1 4 1 4 3 5 3 5 3 5 19 20 21 19 20 21 22 23 24 22 23 24 -90.6792 31.3804 149.966 -7.2128 172.5777 168.1208 -83.2783 41.2223 159.2517 1.4552 -178.4796 -54.1778 -173.5108 67.5723 178.538 -0.8475 160.5108 -19.7326 35.8169 -144.4265 -87.1222 92.6344 -162.842 17.2299 74.9731 -104.9549 -48.8991 131.1728 -125.7662 -5.3097 114.3768 53.6727 174.1292 -66.1843 90.8068 -27.948 -148.4376 -88.5749 152.6703 32.1807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 162 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= 5226 LenP2D= 17060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.46D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00093 0.00155 0.00625 0.00772 0.00998 0.01171 0.01219 0.01549 0.01954 0.02041 0.03921 0.04101 0.05036 0.05942 0.06336 0.07091 0.07162 0.07261 0.07376 0.07454 0.07504 0.10195 0.10633 0.11504 0.11721 0.14329 0.14487 0.15758 0.15829 0.15965 0.16007 0.16033 0.16039 0.16092 0.16154 0.16500 0.20543 0.22709 0.22995 0.23908 0.24969 0.25007 0.25081 0.25194 0.25331 0.25859 0.28156 0.28571 0.30605 0.31003 0.32406 0.32492 0.32682 0.32703 0.32788 0.33003 0.33202 0.33456 0.33708 0.33741 0.33863 0.34044 0.34224 0.34276 0.34444 0.38257 0.38559 0.39556 0.45279 0.48165 0.50085 0.71741 0.94596 1.04253 RFO step: Lambda=-2.24128132D-08. 1 2 0.00094241 0.00000045 0.00000037 0.00000002 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 2.77028 2.66876 2.81708 2.74160 2.63074 2.80721 2.34790 2.35469 2.48460 2.88512 2.08725 2.08773 2.89089 2.08841 2.07907 2.85850 2.85869 2.09166 2.08211 2.09120 2.09010 2.08806 2.08214 2.08379 2.07574 2.08360 2.01646 1.86891 2.01975 1.91738 1.96370 1.94636 1.84869 1.90732 1.88931 1.90619 1.92536 1.93400 1.85576 1.90194 1.92753 1.91917 2.01684 2.17536 2.09097 2.15758 1.88752 2.23804 1.92816 1.93616 1.92503 1.90125 1.87110 1.90068 1.93161 1.92145 1.93725 1.85463 1.90259 1.91443 2.17419 1.89661 2.21235 1.92120 1.82809 1.92075 1.94175 1.90869 1.94226 -1.44090 0.66693 2.75196 -0.12746 3.00523 2.97004 -1.34257 0.80778 2.87968 0.01867 -3.11568 -1.07545 3.11880 1.02950 3.11572 -0.03132 2.97048 -0.18055 0.79847 -2.35256 -1.27587 1.85629 -2.99848 0.15055 1.15781 -1.97634 -0.95208 2.19695 -2.11667 -0.00642 2.10104 1.03010 3.14035 -1.03538 1.13190 -0.91320 -3.03628 -2.01536 2.22272 0.09964 0.00002 -0.00007 -0.00001 -0.00002 -0.00003 0.00001 -0.00002 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00007 -0.00010 -0.00014 -0.00002 -0.00005 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00000 -0.00006 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00010 0.00003 0.00002 -0.00005 0.00002 -0.00002 -0.00002 0.00003 0.00004 -0.00005 -0.00006 -0.00005 0.00001 0.00003 0.00005 0.00001 0.00006 -0.00018 0.00012 0.00005 -0.00001 -0.00004 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00006 0.00007 -0.00013 0.00010 -0.00016 -0.00001 0.00011 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00040 -0.00043 -0.00044 0.00016 0.00022 -0.00037 -0.00020 -0.00016 -0.00025 -0.00004 0.00001 0.00050 0.00047 0.00050 0.00002 -0.00012 0.00045 0.00051 0.00044 0.00050 0.00046 0.00053 0.00044 0.00049 0.00051 0.00056 0.00044 0.00050 -0.00059 -0.00056 -0.00063 -0.00045 -0.00043 -0.00050 0.00024 0.00047 0.00035 0.00010 0.00033 0.00021 0.00001 -0.00010 0.00003 -0.00004 -0.00003 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00003 0.00004 0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00007 0.00003 0.00003 -0.00004 -0.00002 0.00011 -0.00002 0.00001 -0.00003 -0.00001 -0.00005 -0.00002 0.00003 0.00002 0.00003 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00002 0.00001 0.00001 -0.00005 0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00049 -0.00049 -0.00049 -0.00017 -0.00019 0.00004 -0.00018 -0.00025 -0.00024 0.00009 0.00011 0.00041 0.00040 0.00040 0.00004 0.00019 0.00015 0.00013 0.00022 0.00020 0.00027 0.00025 0.00023 0.00025 0.00028 0.00030 0.00021 0.00022 -0.00015 -0.00014 -0.00017 -0.00029 -0.00028 -0.00031 -0.00015 -0.00011 -0.00011 0.00001 0.00005 0.00004 0.00007 -0.00020 -0.00011 -0.00006 -0.00007 0.00005 -0.00002 -0.00004 0.00004 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00007 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00006 0.00011 0.00005 -0.00002 -0.00002 -0.00003 0.00009 0.00000 0.00004 -0.00009 -0.00007 -0.00010 -0.00002 0.00006 0.00008 0.00005 0.00004 -0.00016 0.00012 0.00008 -0.00001 -0.00007 0.00004 0.00001 0.00003 -0.00001 0.00002 -0.00010 0.00009 -0.00011 0.00011 -0.00021 0.00001 0.00011 0.00004 0.00001 -0.00004 -0.00001 -0.00002 -0.00003 0.00004 0.00001 0.00000 -0.00089 -0.00092 -0.00093 -0.00001 0.00003 -0.00033 -0.00038 -0.00042 -0.00048 0.00006 0.00012 0.00091 0.00087 0.00090 0.00006 0.00008 0.00060 0.00065 0.00065 0.00070 0.00073 0.00078 0.00066 0.00073 0.00079 0.00086 0.00065 0.00072 -0.00073 -0.00070 -0.00080 -0.00074 -0.00071 -0.00081 0.00010 0.00036 0.00024 0.00011 0.00037 0.00025 2.77035 2.66856 2.81698 2.74154 2.63067 2.80726 2.34789 2.35465 2.48464 2.88512 2.08726 2.08775 2.89089 2.08842 2.07906 2.85843 2.85866 2.09163 2.08212 2.09121 2.09012 2.08810 2.08211 2.08378 2.07573 2.08360 2.01652 1.86901 2.01980 1.91736 1.96369 1.94633 1.84878 1.90733 1.88936 1.90611 1.92529 1.93390 1.85574 1.90199 1.92760 1.91922 2.01688 2.17520 2.09109 2.15766 1.88751 2.23797 1.92820 1.93618 1.92506 1.90124 1.87112 1.90058 1.93170 1.92134 1.93736 1.85442 1.90260 1.91454 2.17423 1.89662 2.21231 1.92119 1.82808 1.92072 1.94179 1.90870 1.94226 -1.44178 0.66600 2.75103 -0.12748 3.00526 2.96972 -1.34295 0.80736 2.87920 0.01873 -3.11556 -1.07455 3.11967 1.03040 3.11579 -0.03125 2.97108 -0.17990 0.79912 -2.35186 -1.27514 1.85706 -2.99782 0.15128 1.15860 -1.97548 -0.95143 2.19767 -2.11740 -0.00712 2.10023 1.02936 3.13964 -1.03620 1.13200 -0.91283 -3.03604 -2.01525 2.22310 0.09989 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000011 0.003375 0.000942 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.782237e-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 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 14 14 14 8 10 6 7 13 14 10 13 9 10 15 16 13 17 18 11 12 19 20 21 22 23 24 25 26 27 1.466 1.4122 1.4907 1.4508 1.3921 1.4855 1.2425 1.246 1.3148 1.5267 1.1045 1.1048 1.5298 1.1051 1.1002 1.5127 1.5128 1.1069 1.1018 1.1066 1.106 1.105 1.1018 1.1027 1.0984 1.1026 -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 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 6 13 2 2 2 2 10 10 15 1 1 1 13 13 17 6 6 11 1 1 4 9 9 9 19 19 20 9 9 9 22 22 23 3 3 5 3 3 3 25 25 26 1 2 3 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 10 7 14 9 10 15 16 15 16 16 13 17 18 17 18 18 11 12 12 4 7 7 19 20 21 20 21 21 22 23 24 23 24 24 5 8 8 25 26 27 26 27 27 115.5345 107.0806 115.7231 109.8577 112.512 111.5184 105.9223 109.2817 108.2496 109.2169 110.3148 110.81 106.3272 108.9731 110.4391 109.9604 115.5566 124.6388 119.8039 123.6203 108.1471 128.2303 110.4754 110.934 110.2963 108.9333 107.2061 108.9009 110.6732 110.091 110.9963 106.2623 109.0107 109.6888 124.5721 108.6679 126.7586 110.0766 104.742 110.0506 111.2538 109.3599 111.2832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 8 8 7 6 6 6 14 14 13 13 13 2 2 2 2 15 15 16 16 1 1 17 17 18 18 6 6 6 12 12 12 6 6 6 11 11 1 1 1 1 1 2 2 2 2 3 3 3 3 3 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 8 8 8 10 10 6 7 7 7 13 13 14 14 14 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 13 17 18 4 7 9 10 15 16 5 8 25 26 27 11 12 1 4 1 4 1 4 3 5 3 5 3 5 19 20 21 19 20 21 22 23 24 22 23 -82.5574 38.212 157.6759 -7.3032 172.1867 170.1709 -76.9234 46.2822 164.9938 1.0697 -178.5156 -61.619 178.6941 58.9858 178.5179 -1.7947 170.1958 -10.3449 45.7488 -134.7919 -73.1019 106.3574 -171.8004 8.6258 66.3376 -113.2361 -54.5504 125.8759 -121.276 -0.3676 120.3805 59.0204 179.9287 -59.3231 64.8533 -52.3223 -173.9658 -115.4716 127.3527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.08929999999992 AuxInfo=1/0/N:11,12,14,8,7,9,13,10,6,5,4,3,1,2/E:(1,2)/CRV:6.3,7.3,8.3,9.2,10.1,11.1/rA:27OOOO1O1N2CCC3C3CCC3CHHHHHHHHHHHHH/rB:;;;;s2;s2;s1;s6;s1s4s7;s9;s9;s3s5s8;s3;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.581694 0.000000 3.559158 6.835707 0.000000 2.267014 2.885523 4.499086 0.000000 2.803049 5.348495 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1.526741 2.434816 4.115635 0.000000 6.300695 3.711202 9.300977 5.051736 8.306790 2.394323 4.755891 7.239918 1.512655 5.192679 0.000000 6.106677 2.685966 8.846567 4.539211 7.360446 2.505627 4.116812 7.110637 1.512754 4.753340 2.617488 0.000000 2.458963 5.490427 1.392129 3.309148 1.246048 6.192790 4.379652 1.529791 7.203600 3.162085 8.230467 7.659064 0.000000 4.890061 7.739804 1.485510 5.397114 2.761734 8.502554 6.728978 3.762023 9.407537 5.514519 10.434533 9.698795 2.437191 0.000000 2.523952 2.121394 6.141987 3.248171 4.781604 2.514754 1.104523 3.968433 3.796045 2.159767 4.805820 4.661569 4.846155 7.262454 0.000000 2.726023 2.050546 5.722744 3.099688 3.822036 3.299612 1.104778 4.035853 4.330265 2.146597 5.671245 4.638018 4.331819 6.546927 1.801051 0.000000 2.126391 4.988384 2.678821 2.441963 3.139130 5.169808 4.065510 1.105139 6.131990 2.590395 6.851459 6.881310 2.158917 4.065322 4.361011 4.556252 0.000000 2.065505 5.693677 2.606290 3.759570 3.215520 5.975406 4.438921 1.100197 7.134573 3.303234 7.881742 7.983311 2.173981 4.034391 4.421916 4.730791 1.806071 0.000000 7.205884 4.337133 10.319120 6.048247 9.211961 3.137767 5.470998 8.230588 2.164395 6.105291 1.106856 2.903226 9.203859 11.435909 5.456424 6.300473 7.900868 8.854980 0.000000 5.995275 3.956594 9.081263 5.052175 8.266408 2.478520 4.716191 6.910720 2.166348 5.072657 1.101804 3.542574 8.055238 10.314490 4.552691 5.723485 6.526400 7.423857 1.797360 0.000000 6.743603 4.346015 9.432103 5.200617 8.580534 3.130396 5.396366 7.511596 2.161947 5.586604 1.106616 2.902441 8.457390 10.529904 5.578301 6.320116 6.978211 8.202519 1.781680 1.796802 0.000000 6.374078 2.725158 9.248869 5.082904 7.555615 2.883594 4.155863 7.507953 2.166358 5.082382 3.318338 1.106033 7.983892 10.050859 4.656681 4.475282 7.429728 8.357575 3.354330 4.172110 3.817470 0.000000 5.705833 2.579757 8.114568 3.913462 6.608485 2.800454 3.898304 6.583205 2.158176 4.302327 3.382913 1.104955 6.965164 8.867207 4.662609 4.323266 6.332794 7.538813 3.878128 4.213939 3.477237 1.768816 0.000000 7.096768 3.772874 9.722486 5.391727 8.326150 3.389673 5.190064 8.028269 2.167228 5.733656 2.677000 1.101820 8.590557 10.562601 5.698358 5.737353 7.701676 8.905576 2.735172 3.751336 2.669031 1.797569 1.804241 0.000000 5.076370 7.938066 2.132437 5.884621 2.760890 8.820283 6.844332 4.137414 9.786113 5.803390 10.892507 10.050415 2.739165 1.102694 7.335990 6.506674 4.681356 4.315742 11.850074 10.774185 11.081278 10.290364 9.242486 10.972016 0.000000 5.702454 8.680604 2.060035 6.197587 3.823651 9.346515 7.669484 4.431644 10.241032 6.382322 11.185144 10.583946 3.313388 1.098434 8.153672 7.559392 4.601050 4.539316 12.216606 11.018284 11.225124 10.996104 9.753313 11.412112 1.816766 0.000000 5.112346 7.511860 2.132034 5.166864 2.737946 8.335557 6.663450 4.109866 9.125370 5.460996 10.198926 9.264105 2.719723 1.102593 7.341537 6.457608 4.270575 4.628243 11.189727 10.190325 10.228360 9.630569 8.357458 10.080575 1.799372 1.817001 0.000000 1.9431957 0.2217447 0.2200490 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= 158 158 158 158 158 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 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= 5242 LenP2D= 17075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.58D-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= 160 160 160 160 160 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -742.247755356372 -742.149822473041 0.097932883331 -742.443069835773 -0.293247362731 -742.450644046330 -0.007574210558 -742.543724213620 -0.093080167290 -742.549146480379 -0.005422266759 -742.549430702964 -0.000284222584 -742.549593088353 -0.000162385389 -742.549596189386 -0.000003101033 -742.549588585862 0.000007603524 -742.549588630671 -0.000000044809 -742.549588859472 -0.000000228801 -742.549588900919 -0.000000041447 -742.549588910417 -0.000000009499 -742.549588911070 -0.000000000652 -742.549588911096 -0.000000000026 -742.549588911113 -0.000000000018 -742.549588911 17 7.400755314236e+02 -3.523311824118e+03 1.149375209505e+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= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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. 3.04181899e-01 -9.28833168e-02 -4.72507803e-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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007144816 0.019883329 -0.002831909 0.006683256 0.004552054 0.027804027 -0.002540148 -0.005579051 -0.018921627 -0.013784616 -0.065892649 0.020588307 -0.012229537 0.025078702 0.062603280 -0.011497007 -0.001064453 -0.031363967 -0.003674399 0.003963596 0.013170216 -0.001555771 0.000031827 -0.010313567 -0.007845997 -0.003592433 -0.001626832 0.013575350 0.060272250 -0.018950013 -0.000091235 0.002783896 -0.011650376 0.007227249 -0.005024049 0.013276288 0.009098428 -0.023207025 -0.055945173 0.006087262 -0.002139639 -0.003298091 0.001477062 -0.004930081 0.002440439 0.005843410 -0.001054551 -0.006177416 0.003461967 0.002763282 0.000981486 0.004873184 -0.006461345 0.005047290 -0.004975156 -0.000066600 0.002496949 0.002905573 0.001458765 0.001210369 -0.001829679 -0.004882304 0.000841558 -0.003149085 0.003424097 0.002152259 0.000653924 0.002016207 -0.000413137 -0.004004797 -0.002221930 -0.004096023 0.003352096 0.003265890 0.003934976 0.006120146 -0.000813942 0.003175823 0.002963334 -0.002563841 0.005864864 0.065892649 0.016374066 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -742.565134456550 -742.565148735964 -0.000014279415 -742.565148637468 0.000000098496 -742.565148778826 -0.000000141358 -742.565148787994 -0.000000009168 -742.565148791029 -0.000000003035 -742.565148791141 -0.000000000113 -742.565148791123 0.000000000019 -742.565148791124 -0.000000000002 -742.565148791 9 7.392968980632e+02 -3.508576328759e+03 1.142651715803e+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= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820965 -18.814667 -18.795899 -18.775640 -18.769186 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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 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 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 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 N 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 1.13242 0.85927 0.95195 0.89629 1.02646 1.18101 1.20712 0.22144 0.38219 0.39920 1.13258 0.85912 0.96644 0.92860 1.00787 1.28365 1.05559 0.25039 0.44027 0.32783 1.13241 0.85929 0.95292 0.88648 1.02833 1.20959 1.17644 0.21148 0.41580 0.39227 1.13255 0.85913 0.98000 0.85281 1.22829 1.05996 1.08507 0.42224 0.20856 0.38818 1.13256 0.85913 0.97985 0.85522 1.24624 1.05838 1.06654 0.42958 0.37727 0.21756 1.16031 0.82969 0.93771 0.81090 0.88945 0.93735 0.91587 0.11228 0.24463 0.18482 1.17434 0.81409 0.74859 0.62682 0.76803 0.89217 0.95776 0.06961 0.13845 0.18840 1.17433 0.81415 0.74586 0.64973 0.78727 0.91970 0.90987 0.08145 0.16253 0.14569 1.17450 0.81418 0.78208 0.31829 0.84092 0.77885 0.90587 0.01610 0.13106 0.02825 1.17471 0.81398 0.81862 0.21931 0.80607 0.87679 0.73616 0.07371 0.05490 0.13427 1.17421 0.81434 0.72737 0.71522 0.90205 0.92585 0.90143 0.19130 0.22051 0.18477 1.17419 0.81435 0.72722 0.70126 0.93979 0.92434 0.87205 0.22686 0.22021 0.13627 1.17466 0.81406 0.81242 0.21508 0.81067 0.73807 0.88534 0.06640 0.15188 0.05477 1.17437 0.81435 0.75253 0.67447 0.81299 0.96009 0.85486 0.13248 0.19347 0.13065 0.50557 0.24872 0.50570 0.23287 0.50106 0.22759 0.50808 0.22422 0.50606 0.26538 0.50703 0.24374 0.50598 0.26123 0.50304 0.24820 0.50170 0.23233 0.51017 0.27066 0.50967 0.24560 0.51271 0.24979 0.50934 0.24209 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 N C C C C C C C C H H H H H H H H H H H H H -0.257346 -0.252344 -0.265004 -0.216786 -0.222321 -0.023014 -0.378262 -0.390578 0.209903 0.291477 -0.757037 -0.736557 0.276653 -0.500261 0.245712 0.261424 0.271352 0.267699 0.228560 0.249225 0.232795 0.248768 0.265972 0.219166 0.244729 0.237505 0.248567 0.00000 3.59561141e-01 -1.84873514e-01 -3.80142497e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9139 -0.4699 -0.9662 1.4105 -51.4917 -81.6528 -82.2503 -0.5934 -2.2762 -0.8832 20.3066 -9.8546 -10.4520 -0.5934 -2.2762 -0.8832 66.4840 -24.8043 -1.3672 14.5445 -54.3483 12.4978 4.5777 -9.3407 5.8332 -8.2988 -4457.1604 -390.6037 -440.8248 4.3775 154.2034 48.4046 10.3961 57.9800 3.4817 -965.3487 -1015.0821 -137.2360 -29.2057 28.9590 23.4210 0 -742.5651488 4.037E-9 1.791E-5 15.0974744,-7.3266317,-7.7708426,-0.4411574,-1.6922824,-0.656642 C01 [X(C8H13N1O5)] 0.3595611 -0.1848735 -0.3801425 @ -0.000061343 -0.000022227 0.000036305 0.000009699 0.000002239 -0.000029342 -0.000037992 0.000016294 0.000007899 -0.000006220 0.000022901 0.000003032 0.000000517 -0.000004494 -0.000042675 0.000012612 0.000009667 0.000016173 -0.000017760 -0.000022409 0.000010297 0.000019986 -0.000020090 -0.000013924 -0.000026993 -0.000022105 -0.000010815 0.000056908 0.000006134 -0.000038851 0.000006195 0.000006536 0.000025693 -0.000024774 0.000007741 -0.000028579 0.000032172 -0.000003578 0.000037761 0.000017843 -0.000005169 0.000014355 0.000001205 0.000003157 -0.000003966 0.000003748 0.000013849 -0.000004211 -0.000005769 -0.000001480 0.000003106 -0.000006414 -0.000001305 0.000000433 0.000004175 -0.000005126 -0.000002381 -0.000002373 -0.000005488 -0.000006253 0.000004380 -0.000005139 -0.000007851 0.000009158 0.000002978 0.000012119 0.000013495 0.000011987 0.000010273 0.000005020 0.000009669 0.000006001 -0.000003624 0.000001408 -0.000000551 -0.000002691 0.000000723 0.000003249 -0.000001160 0.000003326 0.000002705 190.08929999999992 AuxInfo=1/0/N:11,12,14,8,7,9,13,10,6,5,4,3,1,2/E:(1,2)/CRV:6.3,7.3,8.3,9.2,10.1,11.1/rA:27OOOO1O1N2CCC3C3CCC3CHHHHHHHHHHHHH/rB:;;;;s2;s2;s1;s6;s1s4s7;s9;s9;s3s5s8;s3;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000188843 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H13NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.08929999999992 0 1 AuxInfo=1/0/N:11,12,14,8,7,9,13,10,6,5,4,3,1,2/E:(1,2)/CRV:6.3,7.3,8.3,9.2,10.1,11.1/rA:27OOOO1O1N2CCC3C3CCC3CHHHHHHHHHHHHH/rB:;;;;s2;s2;s1;s6;s1s4s7;s9;s9;s3s5s8;s3;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13094.inp" -scrdir="/scratch/" chk=000188843-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000188843 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 14 12 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 14.0030740 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 0 0 0 0 0 2 0 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| 0.000132 0.000032 0.082403 0.033263 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.472777e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 884.0625855239 166 388 166 54 54 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 0 190.08929999999992 AuxInfo=1/0/N:11,12,14,8,7,9,13,10,6,5,4,3,1,2/E:(1,2)/CRV:6.3,7.3,8.3,9.2,10.1,11.1/rA:27OOOO1O1N2CCC3C3CCC3CHHHHHHHHHHHHH/rB:;;;;s2;s2;s1;s6;s1s4s7;s9;s9;s3s5s8;s3;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.674605 0.000000 3.659334 6.801039 0.000000 2.341195 2.881640 4.373571 0.000000 2.815291 5.189426 2.336514 3.434983 0.000000 4.152745 1.490736 7.399471 3.266746 6.155088 0.000000 2.380852 1.450793 5.724058 2.494461 4.151144 2.365917 0.000000 1.465967 4.902276 2.375209 2.751282 2.484833 5.294600 3.742440 0.000000 5.347402 2.298381 8.370986 4.046854 7.114372 1.314795 3.523916 6.386999 0.000000 1.412245 2.476261 4.416885 1.242456 3.216217 3.037611 1.526740 2.434815 4.115635 0.000000 6.300695 3.711202 9.300977 5.051736 8.306790 2.394324 4.755892 7.239918 1.512656 5.192680 0.000000 6.106677 2.685965 8.846567 4.539211 7.360446 2.505627 4.116812 7.110636 1.512754 4.753340 2.617489 0.000000 2.458963 5.490428 1.392129 3.309149 1.246047 6.192790 4.379652 1.529791 7.203600 3.162086 8.230467 7.659064 0.000000 4.890060 7.739804 1.485510 5.397114 2.761734 8.502553 6.728977 3.762023 9.407536 5.514518 10.434533 9.698794 2.437190 0.000000 2.523952 2.121394 6.141987 3.248171 4.781604 2.514754 1.104523 3.968433 3.796045 2.159767 4.805820 4.661568 4.846155 7.262453 0.000000 2.726023 2.050545 5.722744 3.099688 3.822037 3.299612 1.104778 4.035853 4.330265 2.146597 5.671245 4.638017 4.331819 6.546927 1.801051 0.000000 2.126391 4.988384 2.678821 2.441964 3.139130 5.169808 4.065510 1.105139 6.131990 2.590395 6.851459 6.881310 2.158917 4.065321 4.361011 4.556252 0.000000 2.065506 5.693678 2.606289 3.759570 3.215520 5.975406 4.438921 1.100198 7.134573 3.303234 7.881742 7.983310 2.173981 4.034390 4.421917 4.730792 1.806071 0.000000 7.205884 4.337133 10.319120 6.048247 9.211962 3.137768 5.470998 8.230587 2.164396 6.105291 1.106857 2.903226 9.203860 11.435909 5.456424 6.300472 7.900868 8.854980 0.000000 5.995275 3.956594 9.081263 5.052174 8.266408 2.478519 4.716191 6.910719 2.166347 5.072657 1.101804 3.542574 8.055239 10.314489 4.552691 5.723485 6.526400 7.423857 1.797361 0.000000 6.743603 4.346015 9.432102 5.200616 8.580534 3.130396 5.396366 7.511595 2.161947 5.586604 1.106616 2.902441 8.457390 10.529904 5.578301 6.320115 6.978211 8.202519 1.781681 1.796803 0.000000 6.374078 2.725158 9.248869 5.082904 7.555615 2.883595 4.155864 7.507953 2.166359 5.082383 3.318339 1.106033 7.983892 10.050859 4.656681 4.475282 7.429729 8.357576 3.354329 4.172111 3.817470 0.000000 5.705834 2.579757 8.114568 3.913462 6.608486 2.800454 3.898304 6.583205 2.158177 4.302328 3.382913 1.104955 6.965165 8.867208 4.662609 4.323265 6.332795 7.538813 3.878127 4.213939 3.477236 1.768816 0.000000 7.096768 3.772874 9.722486 5.391727 8.326150 3.389673 5.190064 8.028269 2.167228 5.733657 2.677000 1.101821 8.590558 10.562601 5.698358 5.737353 7.701677 8.905576 2.735171 3.751336 2.669031 1.797569 1.804241 0.000000 5.076370 7.938067 2.132437 5.884621 2.760890 8.820283 6.844331 4.137414 9.786112 5.803389 10.892507 10.050414 2.739164 1.102694 7.335989 6.506674 4.681356 4.315742 11.850074 10.774184 11.081277 10.290365 9.242486 10.972016 0.000000 5.702455 8.680604 2.060035 6.197587 3.823650 9.346515 7.669483 4.431645 10.241031 6.382321 11.185145 10.583945 3.313387 1.098434 8.153672 7.559392 4.601049 4.539315 12.216607 11.018284 11.225124 10.996105 9.753313 11.412112 1.816765 0.000000 5.112347 7.511860 2.132034 5.166864 2.737947 8.335557 6.663449 4.109865 9.125369 5.460996 10.198926 9.264104 2.719723 1.102593 7.341537 6.457608 4.270574 4.628242 11.189727 10.190325 10.228360 9.630569 8.357459 10.080575 1.799372 1.817001 0.000000 C8H13NO5 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 0 190.08929999999992 AuxInfo=1/0/N:11,12,14,8,7,9,13,10,6,5,4,3,1,2/E:(1,2)/CRV:6.3,7.3,8.3,9.2,10.1,11.1/rA:27OOOO1O1N2CCC3C3CCC3CHHHHHHHHHHHHH/rB:;;;;s2;s2;s1;s6;s1s4s7;s9;s9;s3s5s8;s3;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9431958 0.2217447 0.2200491 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= 5242 LenP2D= 17075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.58D-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= 160 160 160 160 160 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -742.260107718734 -742.077376991279 0.182730727455 -742.443805371986 -0.366428380707 -742.459479644836 -0.015674272850 -742.557024683539 -0.097545038703 -742.564338405916 -0.007313722377 -742.564928006752 -0.000589600836 -742.565108091463 -0.000180084712 -742.565112029903 -0.000003938439 -742.565135200279 -0.000023170376 -742.565134825145 0.000000375134 -742.565135443276 -0.000000618130 -742.565135496439 -0.000000053164 -742.565135514900 -0.000000018461 -742.565135517949 -0.000000003049 -742.565135518155 -0.000000000206 -742.565135518184 -0.000000000029 -742.565135518207 -0.000000000023 -742.565135518 18 7.392969842843e+02 -3.508576574879e+03 1.142651869552e+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= 402653184 MDV= 306479054 LenX= 306479054 LenY= 306451057 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407311. 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= 7.20D-15 1.19D-09 XBig12= 1.62D+02 6.36D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.20D-15 1.19D-09 XBig12= 9.94D+01 2.40D+00. 81 vectors produced by pass 2 Test12= 7.20D-15 1.19D-09 XBig12= 1.63D-01 8.96D-02. 81 vectors produced by pass 3 Test12= 7.20D-15 1.19D-09 XBig12= 1.47D-04 9.86D-04. 52 vectors produced by pass 4 Test12= 7.20D-15 1.19D-09 XBig12= 1.06D-08 1.34D-05. 4 vectors produced by pass 5 Test12= 7.20D-15 1.19D-09 XBig12= 5.78D-13 7.25D-08. 1 vectors produced by pass 6 Test12= 7.20D-15 1.19D-09 XBig12= 1.51D-16 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 381 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.671 2.989 95.070 -9.403 1.380 93.800 210.436 17.939 171.026 -24.498 3.393 179.060 (Enter /mnt/data/applications/G09/g09/l716.exe) PT933.600S 2017-10-25T02:30:38.000+02:00 -18.82097 -18.81466 -18.79590 -18.77563 -18.76918 -14.03452 -10.04222 -10.03269 -9.97851 -9.96015 -9.96005 -9.94407 -9.89867 -9.89416 -1.02644 -1.01382 -0.97097 -0.94746 -0.93954 -0.80839 -0.72015 -0.68256 -0.66163 -0.63840 -0.62292 -0.54489 -0.50419 -0.48668 -0.47259 -0.46304 -0.44098 -0.43619 -0.42665 -0.42214 -0.40729 -0.39886 -0.39358 -0.38982 -0.38075 -0.35676 -0.35143 -0.34998 -0.34827 -0.32652 -0.31963 -0.31708 -0.31315 -0.29644 -0.27244 -0.26798 -0.24356 -0.23836 -0.22504 -0.20379 -0.05655 -0.05062 -0.03094 0.01377 0.02372 0.05646 0.08529 0.09187 0.10451 0.11327 0.12157 0.12998 0.13382 0.14564 0.14995 0.15080 0.16259 0.16425 0.16469 0.16962 0.17875 0.18454 0.19320 0.19641 0.20321 0.20791 0.22027 0.23267 0.23936 0.24783 0.26085 0.27145 0.27963 0.29070 0.29705 0.30235 0.31282 0.31394 0.32631 0.33614 0.34819 0.36763 0.37410 0.38374 0.40247 0.41954 0.44060 0.45099 0.45681 0.48869 0.49488 0.51167 0.53415 0.54518 0.60334 0.62562 0.63334 0.64491 0.65720 0.66036 0.67694 0.71581 0.73786 0.76320 0.77530 0.80197 0.83264 0.83570 0.83957 0.87108 0.88719 0.89659 0.90902 0.92082 0.93389 0.94726 1.01271 1.02051 1.03041 1.03380 1.06419 1.07155 1.08667 1.08900 1.10483 1.11713 1.12880 1.15048 1.23069 1.25912 1.30230 1.34786 1.36844 1.62691 1.65901 1.67779 1.68354 1.72361 22.34719 22.37389 22.42076 22.48996 22.55235 22.57834 22.61687 22.63740 31.47882 41.47892 41.48677 41.50388 41.51557 41.53115 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 N C C C C C C C C H H H H H H H H H H H H H -0.257344 -0.252340 -0.265029 -0.216786 -0.222379 -0.022983 -0.378256 -0.390750 0.209882 0.291522 -0.757045 -0.736584 0.276827 -0.500289 0.245693 0.261400 0.271408 0.267720 0.228565 0.249232 0.232800 0.248780 0.265975 0.219166 0.244734 0.237512 0.248569 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 N C C C C C C C C -0.257344 -0.252340 -0.265029 -0.216786 -0.222379 -0.022983 0.128837 0.148378 0.209882 0.291522 -0.046448 -0.002664 0.276827 0.230526 0.00000 -3.75153835e-01 -3.23386837e-01 -2.50437911e-01 1.53671119e+02 2.98888808e+00 9.50704836e+01 -9.40313435e+00 1.37950756e+00 9.37999939e+01 -10.4878 -2.9902 -0.0009 -0.0006 -0.0005 4.0870 17.7920 25.8742 36.8397 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 17.6566 25.8499 36.7972 41.5558 56.1652 79.2145 85.8434 91.1093 153.2773 179.3441 183.9777 206.1477 214.5588 260.2110 290.6683 308.5996 318.8542 361.4264 416.4107 477.8221 492.6893 532.7260 536.0651 574.3122 652.2025 667.0675 812.0170 832.1110 840.8562 841.4324 931.0504 957.7898 971.4885 989.3195 997.7896 1017.7122 1048.4664 1064.7980 1084.3863 1106.4583 1115.2161 1150.6746 1155.9768 1228.5792 1231.4830 1283.6863 1333.3128 1346.4046 1382.6923 1393.0830 1413.5506 1421.9432 1425.8521 1451.4978 1453.9469 1454.0315 1461.3081 1464.1771 1467.5849 1613.4945 1667.1399 1687.5157 2976.0966 2989.3438 3008.2654 3016.7136 3028.2856 3054.5382 3071.1946 3086.2230 3107.7066 3111.4856 3112.2010 3118.0686 3154.9146 4.1934 4.6360 3.2207 5.3861 5.3091 2.8031 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