Gaussian 09 GINC-KIMIK2024 CBGUSER 000267939 EM64L-G09RevD.01 2-Mar-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 216.1099999999999 0 1 AuxInfo=1/0/N:11,12,15,16,9,10,13,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,11.2,12.2,13.1,14.1/rA:30OOO1O1N2N2NNC3C3CCC3C3CCHHHHHHHHHHHHHH/rB:;;;s1;s2;;;s5;s6s9;s9;s10;s1s3s7;s2s4s8;s7;s8;s11;s11;s11;s12;s12;s12;s7;s8;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3928.inp" -scrdir="/scratch/" chk=000267939.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 000267939 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 15 15 15 16 16 16 5 13 6 14 13 14 9 10 13 15 23 14 16 24 10 11 12 17 18 19 20 21 22 25 26 27 28 29 30 1.4011 1.4362 1.4011 1.4362 1.2023 1.2023 1.3016 1.3016 1.3858 1.4774 1.0159 1.3857 1.4774 1.0159 1.5081 1.4901 1.4901 1.1003 1.1 1.1057 1.1003 1.1057 1.1 1.103 1.1083 1.1041 1.1041 1.103 1.1083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 5 6 1 2 13 13 15 14 14 16 5 5 10 6 6 9 9 9 9 17 17 18 10 10 10 20 20 21 1 1 3 2 2 4 7 7 7 25 25 26 8 8 8 28 28 29 1 2 5 6 7 7 7 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 15 15 15 15 15 15 16 16 16 16 16 16 13 14 9 10 15 23 23 16 24 24 10 11 11 9 12 12 17 18 19 18 19 19 20 21 22 21 22 22 3 7 7 4 8 8 25 26 27 26 27 27 28 29 30 29 30 30 109.7807 109.7746 113.1215 113.1218 119.7184 120.6407 117.6316 119.7315 120.6546 117.643 114.7907 128.6506 116.5582 114.7911 128.65 116.5585 112.2121 111.7327 110.5891 107.8152 107.6384 106.5947 112.2114 110.5889 111.7335 107.6387 107.8146 106.5953 125.1993 105.3976 129.3707 125.1938 105.4002 129.3729 111.8416 110.6941 109.4068 108.0086 109.0939 107.6889 109.4141 111.8297 110.6985 109.0942 107.6894 108.0083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 14 6 6 1 1 2 2 15 15 23 23 13 13 13 23 23 23 16 16 24 24 14 14 14 24 24 24 5 5 11 11 5 5 5 10 10 10 6 6 6 9 9 9 1 1 1 2 2 2 5 5 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 5 13 13 6 14 14 9 9 10 10 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 3 7 10 4 8 10 11 9 12 1 3 1 3 25 26 27 25 26 27 2 4 2 4 28 29 30 28 29 30 6 12 6 12 17 18 19 17 18 19 20 21 22 20 21 22 -160.2619 34.44 -147.468 -160.2389 34.4993 -147.433 -178.1936 1.5768 -178.1905 1.5783 -163.6028 14.3804 -0.1046 177.8786 100.331 -20.1629 -138.6818 -63.6564 175.8497 57.3308 -163.6861 14.2711 -0.0314 177.9258 -138.4955 100.5197 -19.9688 57.3649 -63.6199 175.8915 120.5091 -59.2891 -59.2905 120.9113 4.9331 126.1666 -115.2673 -175.2999 -54.0663 64.4998 4.951 -115.249 126.1838 -175.2836 64.5164 -54.0509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 6345 LenP2D= 20348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.01D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00067 0.00276 0.00666 0.00693 0.00817 0.00981 0.01139 0.01218 0.01247 0.01521 0.01552 0.01739 0.01860 0.01882 0.04007 0.04808 0.06087 0.06370 0.06785 0.06917 0.07133 0.07331 0.07402 0.07566 0.07595 0.07679 0.14423 0.15201 0.15654 0.15950 0.15991 0.16000 0.16000 0.16000 0.16003 0.16010 0.16017 0.16055 0.16081 0.16551 0.18779 0.21939 0.22002 0.23931 0.24903 0.25000 0.25001 0.25003 0.25014 0.25118 0.25826 0.26669 0.28066 0.30182 0.32635 0.32781 0.32957 0.33045 0.33063 0.33233 0.33334 0.33355 0.33448 0.33630 0.33651 0.33679 0.33727 0.33981 0.34535 0.34875 0.35075 0.37698 0.40142 0.44906 0.45002 0.45762 0.47642 0.48091 0.50894 0.67201 0.69054 0.92851 1.03677 RFO step: Lambda=-5.48100398D-08. 1 2 0.00086117 0.00000051 0.00000046 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 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 2.76198 2.74970 2.76193 2.74967 2.34952 2.34952 2.50762 2.50758 2.59935 2.76952 1.92805 2.59934 2.76952 1.92805 2.81168 2.85672 2.85673 2.08792 2.07619 2.08817 2.08811 2.08799 2.07619 2.08919 2.08138 2.08912 2.08916 2.08916 2.08138 1.94623 1.94615 1.90863 1.90834 2.12623 2.05462 2.10233 2.12622 2.05463 2.10234 1.98052 2.18912 2.11355 1.98051 2.18909 2.11359 1.92092 1.92558 1.92073 1.91619 1.86455 1.91496 1.92065 1.92100 1.92559 1.86455 1.91502 1.91610 2.20051 1.84669 2.23598 2.20053 1.84666 2.23599 1.94177 1.88476 1.94154 1.89647 1.90158 1.89665 1.94168 1.94162 1.88476 1.90159 1.89657 1.89656 -3.14137 0.00031 -3.14122 3.14100 0.00015 -3.14150 -3.14155 -0.00027 3.14127 0.00008 -3.14111 0.00055 -0.00029 3.14137 2.07718 -0.00256 -2.08238 -1.06362 3.13983 1.06001 -3.14123 0.00031 -0.00003 3.14150 -2.07913 2.08043 0.00068 1.06287 -1.06076 -3.14051 3.14145 -0.00052 0.00015 3.14137 1.01876 3.13599 -1.03161 -2.12317 -0.00594 2.10964 1.03290 -1.01748 -3.13467 -2.10827 2.12454 0.00735 0.00001 0.00005 0.00005 0.00006 -0.00004 -0.00005 -0.00001 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00008 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -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 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00009 0.00007 -0.00007 0.00008 0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00004 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00001 -0.00006 0.00006 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00012 -0.00004 -0.00007 -0.00002 -0.00001 0.00000 -0.00004 0.00014 -0.00007 -0.00002 -0.00004 0.00007 -0.00004 -0.00002 0.00006 0.00000 -0.00004 0.00004 -0.00002 0.00000 0.00001 0.00003 0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00012 -0.00015 -0.00007 -0.00015 -0.00011 -0.00005 0.00003 -0.00009 -0.00003 -0.00009 -0.00012 0.00010 0.00006 -0.00004 0.00001 0.00000 -0.00023 -0.00018 -0.00019 -0.00016 -0.00011 0.00004 0.00009 -0.00002 -0.00005 -0.00001 -0.00023 -0.00026 -0.00022 0.00003 -0.00003 -0.00004 -0.00010 -0.00111 -0.00096 -0.00105 -0.00103 -0.00088 -0.00097 -0.00123 -0.00117 -0.00107 -0.00117 -0.00110 -0.00100 0.00012 0.00011 0.00018 0.00013 -0.00005 -0.00005 0.00002 0.00007 -0.00002 0.00003 0.00000 -0.00001 0.00003 0.00000 -0.00007 0.00003 0.00002 0.00007 -0.00003 -0.00003 0.00005 -0.00001 -0.00003 -0.00002 0.00004 0.00000 0.00000 -0.00002 0.00004 -0.00011 -0.00002 -0.00025 0.00010 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00005 0.00003 0.00003 -0.00001 -0.00001 0.00003 0.00001 -0.00004 -0.00007 -0.00006 0.00014 0.00003 -0.00005 -0.00001 -0.00007 0.00004 0.00006 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00005 0.00012 -0.00003 0.00002 0.00001 -0.00007 -0.00003 -0.00004 0.00011 0.00001 -0.00006 0.00001 0.00008 -0.00035 -0.00030 0.00017 -0.00052 -0.00054 0.00033 0.00033 0.00000 -0.00017 -0.00032 -0.00027 0.00007 0.00012 0.00054 0.00047 0.00049 0.00014 0.00007 0.00009 -0.00036 -0.00038 0.00001 -0.00001 0.00017 0.00020 0.00015 -0.00021 -0.00017 -0.00023 0.00032 0.00049 0.00032 0.00048 0.00084 0.00077 0.00092 0.00084 0.00077 0.00093 -0.00052 -0.00043 -0.00046 -0.00070 -0.00061 -0.00064 0.00003 0.00018 0.00011 0.00021 -0.00005 -0.00005 -0.00001 0.00006 -0.00004 0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00011 0.00004 0.00002 0.00005 -0.00002 -0.00001 0.00003 0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00013 -0.00001 -0.00030 0.00016 0.00002 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00003 -0.00006 0.00003 0.00004 -0.00001 -0.00003 0.00001 0.00002 -0.00005 0.00005 -0.00010 0.00007 0.00002 -0.00006 -0.00001 -0.00011 0.00018 -0.00002 -0.00003 -0.00005 0.00008 -0.00006 0.00001 0.00005 -0.00005 0.00008 0.00001 0.00000 0.00002 -0.00006 0.00000 -0.00003 0.00008 0.00001 -0.00005 -0.00001 0.00007 -0.00047 -0.00045 0.00010 -0.00067 -0.00065 0.00028 0.00036 -0.00008 -0.00020 -0.00041 -0.00039 0.00016 0.00018 0.00050 0.00048 0.00049 -0.00009 -0.00011 -0.00010 -0.00052 -0.00049 0.00005 0.00008 0.00014 0.00015 0.00014 -0.00044 -0.00043 -0.00044 0.00035 0.00046 0.00027 0.00038 -0.00027 -0.00019 -0.00013 -0.00019 -0.00011 -0.00004 -0.00175 -0.00159 -0.00153 -0.00187 -0.00171 -0.00165 2.76201 2.74988 2.76204 2.74988 2.34947 2.34947 2.50761 2.50764 2.59930 2.76954 1.92805 2.59931 2.76954 1.92805 2.81157 2.85676 2.85675 2.08797 2.07616 2.08817 2.08814 2.08800 2.07616 2.08918 2.08140 2.08913 2.08916 2.08915 2.08140 1.94610 1.94615 1.90832 1.90850 2.12625 2.05461 2.10232 2.12625 2.05461 2.10232 1.98055 2.18905 2.11358 1.98056 2.18908 2.11355 1.92093 1.92560 1.92067 1.91623 1.86445 1.91504 1.92067 1.92094 1.92558 1.86445 1.91520 1.91608 2.20048 1.84664 2.23606 2.20047 1.84667 2.23605 1.94172 1.88484 1.94155 1.89648 1.90160 1.89659 1.94169 1.94158 1.88484 1.90160 1.89653 1.89654 -3.14130 -0.00016 3.14152 3.14110 -0.00053 3.14104 -3.14127 0.00009 3.14119 -0.00012 -3.14152 0.00016 -0.00013 3.14155 2.07768 -0.00208 -2.08188 -1.06371 3.13972 1.05992 3.14144 -0.00018 0.00001 3.14158 -2.07898 2.08058 0.00082 1.06243 -1.06119 -3.14095 -3.14139 -0.00007 0.00043 -3.14144 1.01848 3.13580 -1.03174 -2.12336 -0.00605 2.10960 1.03115 -1.01908 -3.13620 -2.11014 2.12282 0.00570 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000016 0.003466 0.000861 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.567357e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 15 15 15 16 16 16 5 13 6 14 13 14 9 10 13 15 23 14 16 24 10 11 12 17 18 19 20 21 22 25 26 27 28 29 30 1.4616 1.4551 1.4616 1.4551 1.2433 1.2433 1.327 1.327 1.3755 1.4656 1.0203 1.3755 1.4656 1.0203 1.4879 1.5117 1.5117 1.1049 1.0987 1.105 1.105 1.1049 1.0987 1.1056 1.1014 1.1055 1.1055 1.1055 1.1014 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 5 6 1 2 13 13 15 14 14 16 5 5 10 6 6 9 9 9 9 17 17 18 10 10 10 20 20 21 1 1 3 2 2 4 7 7 7 25 25 26 8 8 8 28 28 29 1 2 5 6 7 7 7 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 15 15 15 15 15 15 16 16 16 16 16 16 13 14 9 10 15 23 23 16 24 24 10 11 11 9 12 12 17 18 19 18 19 19 20 21 22 21 22 22 3 7 7 4 8 8 25 26 27 26 27 27 28 29 30 29 30 30 111.5105 111.5063 109.3562 109.34 121.8239 117.7213 120.4548 121.8232 117.7214 120.4554 113.4753 125.4272 121.0975 113.4749 125.4256 121.0995 110.0606 110.3275 110.0496 109.7894 106.8307 109.7194 110.0452 110.0653 110.3283 106.8311 109.7228 109.7844 126.0799 105.8076 128.1125 126.081 105.8059 128.1131 111.255 107.9888 111.2422 108.66 108.9527 108.67 111.2502 111.2464 107.9888 108.9529 108.6657 108.6647 -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 = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 13 5 5 14 6 6 1 1 2 2 15 15 23 23 13 13 13 23 23 23 16 16 24 24 14 14 14 24 24 24 5 5 11 11 5 5 5 10 10 10 6 6 6 9 9 1 1 1 2 2 2 5 5 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 5 13 13 6 14 14 9 9 10 10 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 9 3 7 10 4 8 10 11 9 12 1 3 1 3 25 26 27 25 26 27 2 4 2 4 28 29 30 28 29 30 6 12 6 12 17 18 19 17 18 19 20 21 22 20 21 -179.9872 0.0178 180.0216 179.966 0.0084 180.0054 -179.9976 -0.0156 179.9817 0.0045 -179.9722 0.0317 -0.0167 179.9872 119.0135 -0.1465 -119.3114 -60.9408 179.8991 60.7343 180.0208 0.0177 -0.002 179.995 -119.1253 119.1997 0.0389 60.898 -60.7769 -179.9377 -180.0083 -0.0301 0.0088 -180.0129 58.3704 179.679 -59.1071 -121.6489 -0.3403 120.8736 59.1807 -58.2975 -179.6035 -120.7948 121.727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1099999999999 AuxInfo=1/0/N:11,12,15,16,9,10,13,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,11.2,12.2,13.1,14.1/rA:30OOO1O1N2N2NNC3C3CCC3C3CCHHHHHHHHHHHHHH/rB:;;;s1;s2;;;s5;s6s9;s9;s10;s1s3s7;s2s4s8;s7;s8;s11;s11;s11;s12;s12;s12;s7;s8;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.737769 0.000000 2.344956 6.932670 0.000000 6.932859 2.344951 8.606353 0.000000 1.401090 4.470175 2.710084 5.935521 0.000000 4.470199 1.401083 5.935409 2.710191 3.311844 0.000000 2.244958 7.792232 2.340842 9.033595 3.418167 6.569303 0.000000 7.792013 2.244965 9.033207 2.340797 6.569142 3.417918 9.749896 0.000000 2.255979 3.637607 3.887384 4.838605 1.301597 2.369512 4.479440 5.775028 0.000000 3.637608 2.255978 4.838677 3.887175 2.369505 1.301599 5.775231 4.479376 1.508074 0.000000 2.785432 4.312102 4.784685 4.814948 2.517358 2.993810 4.928122 6.295156 1.490061 2.550290 0.000000 4.312080 2.785421 4.815172 4.784175 2.993795 2.517350 6.295484 4.928330 2.550292 1.490058 3.666949 0.000000 1.436195 6.772908 1.202295 8.203257 2.321137 5.620023 1.385754 8.832315 3.472219 4.670720 4.165472 5.013866 0.000000 6.772899 1.436240 8.203082 1.202308 5.620005 2.321081 8.832501 1.385669 4.670627 3.472133 5.013680 4.165375 7.921419 0.000000 3.635860 9.157736 2.915266 10.487073 4.746584 7.977475 1.477370 11.129148 5.859917 7.115192 6.315062 7.471733 2.476439 10.249088 0.000000 9.157339 3.636136 10.486660 2.915292 7.977227 4.746390 11.128766 1.477353 7.115012 5.860036 7.471440 6.315715 10.248716 2.476517 12.529077 0.000000 2.402521 5.372049 4.500541 5.837581 2.720371 4.021915 4.286809 7.344174 2.161156 3.500605 1.100319 4.511275 3.729748 6.073212 5.617434 8.517958 0.000000 3.616383 4.419952 5.342370 4.800564 3.263320 3.293846 5.750726 6.401845 2.155047 2.803457 1.100039 3.647418 4.887223 5.077896 7.061747 7.507055 1.778039 0.000000 3.489913 4.117269 5.649140 4.163958 3.201383 2.804028 5.526810 5.840063 2.145142 2.864868 1.105701 4.211449 4.922500 4.533312 6.966049 6.907343 1.780611 1.768450 0.000000 5.372072 2.402522 5.837812 4.499833 4.021963 2.720356 7.344612 4.287212 3.500594 2.161148 4.511187 1.100323 6.073457 3.729630 8.518450 5.618412 5.447303 4.397006 4.896259 0.000000 4.117431 3.489696 4.164179 5.648727 2.804166 3.201278 5.840711 5.526812 2.864995 2.145135 4.211588 1.105700 4.533690 4.922307 6.908119 6.966370 4.896517 4.375033 4.826234 1.780615 0.000000 4.419716 3.616535 4.800917 5.341767 3.293642 3.263400 6.401861 5.751113 2.803365 2.155054 3.647386 1.100038 5.077922 4.887218 7.506787 7.062763 4.397081 3.365077 4.374888 1.778034 1.768456 0.000000 2.341196 7.796950 3.218684 8.799021 3.617230 6.502711 1.015893 9.674883 4.490707 5.862396 4.705224 6.599406 2.094590 8.708494 2.146347 10.995740 3.974111 5.602387 5.148605 7.637429 6.275418 6.743159 0.000000 7.796531 2.341414 8.798496 3.218726 6.502430 3.616947 9.674582 1.015864 5.862236 4.490870 6.599198 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7.605743 6.345602 7.562350 7.861919 11.411069 2.499158 13.669434 13.079864 13.265433 0.000000 9.796528 4.106039 11.010227 3.533484 8.565413 5.339350 11.824164 2.147324 7.675990 6.333153 8.041110 6.578305 10.861546 3.094371 13.206521 1.102984 9.118582 7.949483 7.563805 5.753760 7.264732 7.236977 11.747499 2.569709 13.866259 13.287558 13.672071 1.797877 0.000000 9.227268 3.970809 10.756240 2.537343 8.144601 4.862857 11.231678 2.137365 7.180414 6.057035 7.318807 6.695424 10.415928 2.590812 12.669618 1.108295 8.335367 7.326755 6.639260 6.107120 7.439122 7.368789 11.009290 3.036999 13.286424 12.896114 13.081477 1.786338 1.789058 0.000000 1.5812484 0.1534109 0.1504186 -14.04960 -14.03495 -14.03493 -10.04473 -10.04473 -9.95365 -9.95354 -9.93563 -9.93562 -9.89577 -9.89576 -1.04475 -1.04408 -0.97602 -0.97491 -0.86546 -0.86178 -0.82826 -0.79139 -0.68249 -0.66767 -0.64928 -0.64456 -0.58585 -0.55667 -0.53997 -0.52171 -0.46969 -0.45275 -0.44881 -0.43514 -0.43229 -0.42433 -0.41307 -0.40788 -0.40351 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82054 -18.82052 -18.75383 -18.75382 -14.04960 -14.04960 -14.03495 -14.03493 -10.04473 -10.04473 -9.95365 -9.95354 -9.93563 -9.93562 -9.89577 -9.89576 -1.04475 -1.04408 -0.97602 -0.97491 -0.86546 -0.86178 -0.82826 -0.79139 -0.68249 -0.66767 -0.64928 -0.64456 -0.58585 -0.55667 -0.53997 -0.52171 -0.46969 -0.45275 -0.44881 -0.43514 -0.43229 -0.42433 -0.41307 -0.40788 -0.40351 -0.38741 -0.38331 -0.37598 -0.36809 -0.36581 -0.36450 -0.35725 -0.35371 -0.35140 -0.32684 -0.32314 -0.32068 -0.25146 -0.24814 -0.23826 -0.23372 -0.23176 -0.22613 -0.21543 -0.21376 -0.06425 -0.02813 -0.00673 -0.00311 0.03910 0.05062 0.06606 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13246 0.85917 0.95952 0.91326 0.93926 1.30540 1.15185 0.18468 0.48393 0.37020 1.13246 0.85917 0.95952 0.91327 0.93920 1.30531 1.15199 0.18464 0.48383 0.37033 1.13246 0.85922 0.97726 0.81894 1.24177 1.10231 1.06841 0.41420 0.36036 0.22101 1.13246 0.85922 0.97725 0.81895 1.24181 1.10234 1.06835 0.41421 0.36081 0.22058 1.16013 0.82980 0.92786 0.79726 0.79436 0.94271 1.06193 -0.03263 0.26048 0.21986 1.16013 0.82980 0.92786 0.79726 0.79440 0.94375 1.06085 -0.03268 0.26055 0.21989 1.15913 0.83129 0.82427 0.68991 0.96028 1.14430 1.01044 0.13003 0.41565 0.20738 1.15913 0.83129 0.82424 0.68978 0.96037 1.14494 1.00985 0.13009 0.41650 0.20651 1.17440 0.81402 0.77638 0.36177 0.87984 0.79232 0.89097 -0.01378 0.15930 0.06053 1.17440 0.81402 0.77638 0.36175 0.87986 0.79282 0.89046 -0.01384 0.15876 0.06111 1.17414 0.81432 0.72582 0.70404 0.95923 0.91899 0.87585 0.23668 0.20650 0.15618 1.17414 0.81432 0.72582 0.70404 0.95923 0.91868 0.87616 0.23668 0.20610 0.15656 1.17448 0.81435 0.80342 0.12204 0.82351 0.80899 0.85627 0.10267 0.13391 0.08781 1.17448 0.81435 0.80341 0.12203 0.82350 0.80874 0.85653 0.10275 0.13408 0.08761 1.17425 0.81447 0.73208 0.69624 0.77762 0.95377 0.95470 0.08070 0.20642 0.21711 1.17425 0.81447 0.73208 0.69625 0.77769 0.95368 0.95473 0.08073 0.20633 0.21711 0.50706 0.23651 0.50667 0.25048 0.50042 0.22528 0.50706 0.23650 0.50043 0.22529 0.50667 0.25049 0.49221 0.18067 0.49220 0.18061 0.51249 0.25646 0.50321 0.22836 0.51175 0.25602 0.51175 0.25600 0.51249 0.25646 0.50320 0.22836 -0.0005 0.9254 -0.0005 0.9254 -55.2466 -89.8374 -96.9501 0.0353 -25.0088 0.0078 25.4314 -9.1594 -16.2720 0.0353 -25.0088 0.0078 -0.0154 42.7615 0.2683 0.0101 101.3806 0.2054 0.0369 21.2037 0.0499 1.7092 -5771.6394 -440.1623 -606.7061 0.1381 -507.3408 -0.4636 0.1058 -229.0270 0.1500 -1355.3103 -1486.2781 -170.3732 0.1141 -69.3162 -0.1078 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1099999999999 AuxInfo=1/0/N:11,12,15,16,9,10,13,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,11.2,12.2,13.1,14.1/rA:30OOO1O1N2N2NNC3C3CCC3C3CCHHHHHHHHHHHHHH/rB:;;;s1;s2;;;s5;s6s9;s9;s10;s1s3s7;s2s4s8;s7;s8;s11;s11;s11;s12;s12;s12;s7;s8;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.896113 0.000000 2.407050 7.190342 0.000000 7.190721 2.407050 8.957182 0.000000 1.461577 4.631015 2.746232 6.226994 0.000000 4.631263 1.461552 6.227014 2.746134 3.521802 0.000000 2.258259 8.144403 2.355620 9.413834 3.577218 6.888851 0.000000 8.144402 2.258219 9.413323 2.355623 6.888556 3.577127 10.397005 0.000000 2.276558 3.647758 4.060712 4.973300 1.326977 2.355322 4.534720 5.881518 0.000000 3.647954 2.276292 4.973297 4.060558 2.355346 1.326954 5.881724 4.534411 1.487879 0.000000 2.691716 4.258928 4.971933 4.837223 2.524236 2.798328 4.723971 6.303687 1.511710 2.611991 0.000000 4.259030 2.691269 4.837090 4.971595 2.798394 2.524203 6.303735 4.723366 2.612022 1.511715 4.000240 0.000000 1.455078 7.042040 1.243310 8.538066 2.411030 5.892052 1.375515 9.299541 3.566308 4.766166 4.146656 5.013446 0.000000 7.042193 1.455063 8.537800 1.243311 5.891880 2.410937 9.299748 1.375511 4.766044 3.566067 5.013451 4.146197 8.285718 0.000000 3.670574 9.498001 2.927903 10.855950 4.876416 8.290260 1.465567 11.755991 5.936515 7.222970 6.189419 7.483273 2.483132 10.698865 0.000000 9.498081 3.670532 10.855487 2.927896 8.290003 4.876312 11.756103 1.465565 7.222804 5.936220 7.483287 6.188812 10.698735 2.483118 13.138011 0.000000 2.660566 5.000807 4.970730 5.487811 2.853835 3.572346 4.428929 7.010110 2.156820 3.340543 1.104881 4.635088 4.038353 5.720628 5.866255 8.160872 0.000000 3.773385 3.718824 5.991877 3.860037 3.398218 2.310422 5.820558 5.555024 2.155521 2.673007 1.098671 4.180694 5.225309 4.208298 7.286121 6.626142 1.802722 0.000000 2.670439 4.992528 4.979073 5.477158 2.858045 3.564560 4.440678 7.000310 2.156781 3.335940 1.105014 4.631834 4.048372 5.710696 5.878064 8.150428 1.774496 1.802056 0.000000 4.991709 2.670813 5.476170 4.979465 3.563876 2.858357 6.999430 4.441234 3.335422 2.156704 4.631288 1.104981 5.709778 4.048828 8.149383 5.878486 5.120664 4.701904 5.416902 0.000000 5.001810 2.659309 5.488468 4.969525 3.573145 2.853465 7.011041 4.427022 3.341106 2.156911 4.635607 1.104916 5.721492 4.036873 8.161824 5.864448 5.423335 4.705428 5.122159 1.774501 0.000000 3.718876 3.772949 3.859875 5.991588 2.310527 3.398196 5.555000 5.819934 2.673074 2.155537 4.180751 1.098672 4.208245 5.224872 6.626061 7.285496 4.705435 4.622674 4.702042 1.802067 1.802696 0.000000 2.300788 8.101326 3.223509 9.125383 3.756130 6.755560 1.020280 10.322395 4.454635 5.899822 4.311930 6.553895 2.058802 9.145119 2.169022 11.625182 3.923386 5.377500 3.936001 7.260358 7.271206 5.942458 0.000000 8.101153 2.300741 9.124665 3.223512 6.755154 3.756053 10.322160 1.020281 5.899534 4.454286 6.553763 4.311250 9.144706 2.058800 11.624810 2.169027 7.270134 5.942413 7.261191 3.936506 3.921400 5.376764 10.348094 0.000000 4.282314 10.095435 3.680414 11.377707 5.524263 8.863522 2.131873 12.344190 6.524999 7.836405 6.675113 8.143834 3.211301 11.264619 1.105553 13.709755 6.182156 7.755305 6.447288 8.715775 8.909554 7.308947 2.576018 12.238311 0.000000 3.939624 9.508191 2.467899 11.071331 4.899396 8.411045 2.087592 11.757265 6.098490 7.243193 6.602125 7.277509 2.533941 10.791267 1.101418 13.177012 6.365142 7.696519 6.375478 7.909480 7.921785 6.324367 3.018167 11.531338 1.792920 0.000000 4.283230 10.097047 3.683009 11.378479 5.525777 8.864775 2.131688 12.345735 6.526191 7.837939 6.675506 8.146007 3.212836 11.265866 1.105517 13.711173 6.434291 7.757065 6.193724 8.900188 8.731693 7.309551 2.574700 12.240209 1.799536 1.793003 0.000000 10.096142 4.282756 11.377506 3.681271 8.863748 5.524810 12.344845 2.131798 7.836874 6.525203 8.144750 6.674710 11.264942 3.211863 13.710268 1.105534 8.909511 7.309872 8.717941 6.447793 6.180608 7.754700 12.239387 2.575712 14.344544 13.719159 14.232700 0.000000 10.096409 4.282698 11.377605 3.682136 8.863971 5.525026 12.345174 2.131752 7.837097 6.525373 8.145090 6.674644 11.265158 3.212246 13.710505 1.105535 8.729591 7.308768 8.900296 6.193807 6.432379 7.756333 12.239765 2.575007 14.231332 13.719599 14.346123 1.799538 0.000000 9.508419 3.939585 11.071058 2.467882 8.410883 4.899280 11.757589 2.087590 7.243096 6.098235 7.277592 6.601586 10.791321 2.533922 13.177253 1.101419 7.921090 6.324505 7.910425 6.376047 6.363313 7.695991 11.531920 3.018170 13.719107 13.307613 13.720308 1.792970 1.792959 0.000000 2.1316408 0.1452011 0.1364136 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= 175 175 175 175 175 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 6270 LenP2D= 20140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.15D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 174 175 175 175 175 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -831.668470075475 -831.443397539356 0.225072536119 -831.909915348056 -0.466517808700 -831.974556734461 -0.064641386405 -832.034653948806 -0.060097214345 -832.043104097589 -0.008450148783 -832.043447423521 -0.000343325932 -832.043500108890 -0.000052685369 -832.043506158123 -0.000006049233 -832.043519446072 -0.000013287949 -832.043519028275 0.000000417797 -832.043519667903 -0.000000639628 -832.043519720005 -0.000000052102 -832.043519733602 -0.000000013597 -832.043519735396 -0.000000001794 -832.043519735444 -0.000000000048 -832.043519735450 -0.000000000005 -832.043519735449 0.000000000000 -832.043519735 18 8.290485231147e+02 -4.081565867268e+03 1.353897633663e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.12626021e-04 3.64078859e-01 -1.92134003e-04 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 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017913850 -0.001277411 -0.020918774 -0.017929933 -0.001381056 0.020911632 0.005615720 -0.019662899 0.058453532 -0.005606299 -0.019418783 -0.058526871 -0.025270966 0.000968766 0.026426775 0.025277653 0.001110260 -0.026420736 0.014883425 -0.008590780 0.014668766 -0.014883964 -0.008472893 -0.014740155 -0.015570559 -0.000928001 -0.005178051 0.015577936 -0.000944452 0.005168393 0.006619175 -0.000888790 -0.016213133 -0.006626102 -0.000974495 0.016209289 0.007263951 0.027797429 -0.063110026 -0.007269234 0.027489381 0.063220870 -0.001691049 0.005756868 0.002635265 0.001689360 0.005715714 -0.002585118 0.001852528 0.000650682 0.000897199 -0.002926215 -0.002366540 0.002326585 -0.002081246 0.000385169 0.001961127 -0.001850536 0.000657788 -0.000897946 0.002082335 0.000396488 -0.001957410 0.002928346 -0.002353881 -0.002336410 -0.006661275 -0.000215316 -0.001815769 0.006659665 -0.000226942 0.001829985 0.001357858 -0.001576462 -0.001696597 -0.004543526 0.000110957 -0.004646375 0.001293009 -0.000148289 -0.000294817 -0.001295518 -0.000140505 0.000295327 -0.001362917 -0.001566817 0.001684662 0.004554528 0.000094807 0.004648780 0.063220870 0.016331442 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -832.070559797299 -832.070617099142 -0.000057301843 -832.070616763203 0.000000335939 -832.070617176684 -0.000000413481 -832.070617189474 -0.000000012790 -832.070617193993 -0.000000004518 -832.070617194213 -0.000000000221 -832.070617194259 -0.000000000045 -832.070617194282 -0.000000000023 -832.070617194 9 8.283898666177e+02 -4.054971236219e+03 1.341029598260e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.827185 -18.827185 -18.749852 -18.749851 -14.058906 -14.058900 -14.040007 -14.040003 -10.046836 -10.046831 -9.963330 -9.963201 -9.938304 -9.938301 -9.895345 -9.895338 -1.021500 -1.020708 -0.952347 -0.950821 -0.867534 -0.864526 -0.831075 -0.793876 -0.677754 -0.668323 -0.655872 -0.641559 -0.586464 -0.553465 -0.541321 -0.514339 -0.465909 -0.443010 -0.442800 -0.425945 -0.425456 -0.423209 -0.422419 -0.405362 -0.405005 -0.392460 -0.387252 -0.373619 -0.372289 -0.366102 -0.362564 -0.356042 -0.351647 -0.347515 -0.325974 -0.319890 -0.315111 -0.260892 -0.244942 -0.237242 -0.232718 -0.232247 -0.231113 -0.226695 -0.213045 -0.092678 -0.008965 -0.004624 -0.004589 0.005966 0.026401 0.059159 0.061946 0.086604 0.087416 0.103385 0.103415 0.105918 0.125845 0.138226 0.139122 0.144629 0.152726 0.153762 0.159548 0.167036 0.167098 0.179474 0.182165 0.188596 0.196258 0.209320 0.214506 0.223221 0.224122 0.229935 0.238267 0.249503 0.264719 0.265008 0.277139 0.278718 0.295839 0.307756 0.310626 0.318992 0.322659 0.331391 0.342293 0.346103 0.383195 0.391261 0.395194 0.408593 0.412113 0.443336 0.452392 0.454894 0.463225 0.503912 0.504624 0.505813 0.514681 0.524856 0.525001 0.558945 0.574287 0.577281 0.606261 0.607934 0.622211 0.626697 0.653115 0.653430 0.686950 0.699542 0.704704 0.777970 0.782816 0.797702 0.808047 0.810771 0.818936 0.857296 0.865589 0.868290 0.872891 0.896251 0.910863 0.918774 0.973426 0.980246 1.008279 1.049193 1.049349 1.067135 1.072585 1.075245 1.089268 1.089887 1.100695 1.101992 1.119184 1.177208 1.233765 1.260879 1.307762 1.309426 1.362814 1.367950 1.404187 1.419739 1.626538 1.634137 1.682777 1.712753 22.340497 22.343502 22.388903 22.531153 22.531182 22.589492 22.625821 22.659512 31.450628 31.451199 31.475121 31.489838 41.486038 41.488362 41.523057 41.523419 29.116229 29.116225 29.117521 29.117523 22.046559 22.046890 22.046503 22.046503 15.959846 15.959847 15.956158 15.952863 15.958364 15.958364 15.954922 15.955705 2.419472 2.428805 2.626041 2.662001 2.094282 2.086463 2.069161 2.259485 1.669182 1.403238 1.639461 1.670207 1.685316 1.769136 1.615239 1.797019 1.924063 1.723618 1.843794 1.281741 1.693244 1.787301 1.283711 1.819920 1.045997 1.882560 1.262655 1.817919 1.308080 1.105588 1.421061 1.410561 1.977062 1.453596 1.342922 1.518596 1.781389 2.014250 2.204906 2.099791 2.471398 2.446014 2.037651 1.928131 2.102882 2.036885 2.269391 3.085672 2.493580 1.956292 2.868672 1.417463 1.625030 2.368019 2.194569 1.421835 1.422525 1.457984 1.238921 1.101227 1.033884 1.198800 1.185711 1.255331 1.158023 0.957129 0.958808 1.056858 1.592269 1.121881 1.428716 1.452404 1.705205 1.350341 1.340415 1.355553 1.492645 1.275711 1.356134 1.916466 1.474102 2.096381 1.780203 1.747919 1.960887 2.380384 1.224578 1.192842 2.880801 2.716853 1.238825 1.974661 2.654356 1.465124 1.876750 2.151524 2.324246 2.215453 2.821964 2.122974 1.967973 2.135419 2.928398 2.078532 3.301483 3.194223 2.696560 2.692033 2.123578 2.224939 2.019027 2.222300 2.220852 2.074131 2.553867 2.312048 2.684142 2.317463 2.783805 2.646849 2.670980 2.768506 2.845637 2.935433 2.935463 2.935527 3.039211 2.953854 3.059047 2.924784 2.921582 2.835723 2.818191 2.529321 2.527396 2.488134 2.546414 2.440271 2.587970 2.592154 2.625372 2.802040 2.587039 2.664473 2.849005 2.921510 3.294943 3.243804 3.753636 3.560767 4.343186 3.874949 5.051378 5.067396 5.265360 5.121533 57.398275 57.396659 57.422294 57.392688 57.392666 57.409882 57.387942 57.375364 80.074414 80.074201 80.066820 80.065719 105.846486 105.846191 105.846859 105.846236 8.283898666177D+02 PT5398.400S Fri Mar 2 01:01:21 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O N N N N C C C C C C C C H H H H H H H H H H H H H H -0.299724 -0.299717 -0.195937 -0.195975 0.038237 0.038188 -0.372695 -0.372708 0.104233 0.104276 -0.771748 -0.771738 0.272558 0.272523 -0.607362 -0.607321 0.256426 0.242849 0.274296 0.256441 0.274287 0.242840 0.327127 0.327193 0.231047 0.268433 0.232230 0.232247 0.231050 0.268444 0.00000 -14.05890 -14.04001 -14.04000 -10.04684 -10.04683 -9.96333 -9.96320 -9.93830 -9.93830 -9.89535 -9.89534 -1.02150 -1.02071 -0.95235 -0.95082 -0.86753 -0.86453 -0.83107 -0.79388 -0.67775 -0.66832 -0.65587 -0.64156 -0.58646 -0.55347 -0.54132 -0.51434 -0.46591 -0.44301 -0.44280 -0.42595 -0.42546 -0.42321 -0.42242 -0.40536 -0.40500 -0.39246 -0.38725 -0.37362 -0.37229 -0.36610 -0.36256 -0.35604 -0.35165 -0.34751 -0.32597 -0.31989 -0.31511 -0.26089 -0.24494 -0.23724 -0.23272 -0.23225 -0.23111 -0.22669 -0.21304 -0.09268 -0.00896 -0.00462 -0.00459 0.00597 0.02640 0.05916 0.06195 0.08660 0.08742 0.10339 0.10341 0.10592 0.12584 0.13823 0.13912 0.14463 0.15273 0.15376 0.15955 0.16704 0.16710 0.17947 0.18217 0.18860 0.19626 0.20932 0.21451 0.22322 0.22412 0.22994 0.23827 0.24950 0.26472 0.26501 0.27714 0.27872 0.29584 0.30776 0.31063 0.31899 0.32266 0.33139 0.34229 0.34610 0.38319 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6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13254 0.85910 0.96383 0.92710 0.93110 1.28847 1.13938 0.20574 0.49687 0.37225 1.13254 0.85910 0.96383 0.92710 0.93114 1.28848 1.13934 0.20575 0.49687 0.37222 1.13254 0.85917 0.97922 0.83998 1.27882 1.07046 1.03086 0.43729 0.39345 0.21691 1.13254 0.85917 0.97922 0.83998 1.27881 1.07047 1.03086 0.43729 0.39345 0.21692 1.16030 0.82961 0.93732 0.84415 0.78217 0.88507 1.06991 -0.01225 0.28291 0.20571 1.16030 0.82961 0.93733 0.84418 0.78222 0.88509 1.06984 -0.01222 0.28291 0.20564 1.15909 0.83131 0.82122 0.68623 0.94644 1.20391 0.97731 0.09220 0.49273 0.16795 1.15909 0.83131 0.82122 0.68623 0.94645 1.20391 0.97730 0.09221 0.49273 0.16794 1.17446 0.81397 0.77731 0.38421 0.87717 0.75276 0.91258 -0.03472 0.21222 0.02524 1.17446 0.81397 0.77732 0.38419 0.87718 0.75276 0.91259 -0.03473 0.21221 0.02522 1.17416 0.81433 0.72560 0.70367 0.97176 0.93017 0.84340 0.23397 0.20829 0.13086 1.17416 0.81433 0.72560 0.70366 0.97176 0.93016 0.84339 0.23397 0.20829 0.13086 1.17455 0.81441 0.80450 0.11692 0.81378 0.78449 0.85960 0.09215 0.15527 0.06792 1.17455 0.81441 0.80450 0.11690 0.81378 0.78449 0.85962 0.09216 0.15526 0.06791 1.17424 0.81447 0.73247 0.69704 0.77778 0.95299 0.95980 0.08154 0.20344 0.20949 1.17424 0.81447 0.73247 0.69704 0.77775 0.95299 0.95983 0.08152 0.20345 0.20951 0.50375 0.25506 0.50377 0.20484 0.50368 0.25496 0.50369 0.25493 0.50374 0.25510 0.50376 0.20485 0.49057 0.18178 0.49057 0.18178 0.51103 0.25693 0.50479 0.22421 0.51103 0.25697 0.51103 0.25693 0.51103 0.25697 0.50479 0.22422 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O N N N N C C C C C C C C H H H H H H H H H H H H H H -0.316386 -0.316381 -0.238693 -0.238696 0.015094 0.015103 -0.378384 -0.378384 0.104778 0.104825 -0.736206 -0.736194 0.316412 0.316411 -0.603262 -0.603265 0.241188 0.291391 0.241354 0.241377 0.241165 0.291389 0.327649 0.327648 0.232042 0.270999 0.231996 0.232036 0.231998 0.270998 0.00000 2.97559556e-04 -8.51547449e-04 1.76824230e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0008 -0.0022 0.0004 0.0023 -49.6850 -94.0500 -99.0805 0.0851 -30.7485 0.0055 31.2535 -13.1115 -18.1420 0.0851 -30.7485 0.0055 0.0706 48.5231 0.3049 -0.0242 8.5119 0.0834 0.0685 17.0401 0.0948 5.2850 -5995.9176 -129.7102 -725.7216 1.5824 -657.6368 0.0214 0.5476 -294.8145 0.6996 -1475.3957 -1657.0296 -136.3236 0.4511 -61.9549 0.3463 0 -832.0706172 5.257E-9 2.294E-5 23.2362303,-9.7480628,-13.4881675,0.0632427,-22.8607816,0.0041103 C01 [X(C8H14N4O4)] 0.0002976 -0.0008515 0.0001768 @ -0.000041822 0.000012402 -0.000079953 -0.000000856 0.000000665 0.000044897 -0.000005157 0.000000341 -0.000045375 0.000006043 -0.000000918 0.000046223 -0.000010664 -0.000008802 0.000060399 0.000006000 -0.000001776 -0.000029670 -0.000021618 -0.000009684 -0.000008044 0.000012671 -0.000010553 0.000004375 -0.000008799 0.000015684 0.000011795 0.000070891 -0.000004173 -0.000009303 -0.000014895 0.000033483 -0.000010771 0.000023427 0.000015054 0.000009800 0.000049572 0.000002666 0.000079537 -0.000061137 -0.000000060 -0.000068665 0.000004470 -0.000006165 -0.000003375 -0.000005668 -0.000001451 0.000005900 0.000001216 -0.000017826 -0.000015231 0.000005115 -0.000009022 0.000002596 0.000009844 -0.000015455 0.000009630 -0.000015306 -0.000003283 0.000007004 0.000002979 -0.000003376 -0.000003665 -0.000003305 -0.000008374 -0.000006446 0.000001697 0.000001903 -0.000000564 -0.000002635 0.000002852 -0.000000639 -0.000004870 0.000002490 -0.000002858 0.000007747 0.000003305 0.000003478 -0.000001841 0.000003877 0.000002990 0.000001224 0.000001523 -0.000001196 0.000003543 0.000000548 0.000000180 -0.000007867 0.000004128 -0.000003049 216.1099999999999 AuxInfo=1/0/N:11,12,15,16,9,10,13,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,11.2,12.2,13.1,14.1/rA:30OOO1O1N2N2NNC3C3CCC3C3CCHHHHHHHHHHHHHH/rB:;;;s1;s2;;;s5;s6s9;s9;s10;s1s3s7;s2s4s8;s7;s8;s11;s11;s11;s12;s12;s12;s7;s8;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000267939 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H14N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1099999999999 0 1 AuxInfo=1/0/N:11,12,15,16,9,10,13,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,11.2,12.2,13.1,14.1/rA:30OOO1O1N2N2NNC3C3CCC3C3CCHHHHHHHHHHHHHH/rB:;;;s1;s2;;;s5;s6s9;s9;s10;s1s3s7;s2s4s8;s7;s8;s11;s11;s11;s12;s12;s12;s7;s8;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5378.inp" -scrdir="/scratch/" chk=000267939-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 000267939 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000027 0.017341 0.004082 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.175419e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1053.4811826843 188 440 188 61 61 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1099999999999 AuxInfo=1/0/N:11,12,15,16,9,10,13,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,11.2,12.2,13.1,14.1/rA:30OOO1O1N2N2NNC3C3CCC3C3CCHHHHHHHHHHHHHH/rB:;;;s1;s2;;;s5;s6s9;s9;s10;s1s3s7;s2s4s8;s7;s8;s11;s11;s11;s12;s12;s12;s7;s8;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.896113 0.000000 2.407051 7.190343 0.000000 7.190720 2.407049 8.957183 0.000000 1.461576 4.631016 2.746232 6.226995 0.000000 4.631263 1.461551 6.227015 2.746134 3.521803 0.000000 2.258260 8.144403 2.355620 9.413834 3.577218 6.888851 0.000000 8.144401 2.258218 9.413324 2.355623 6.888556 3.577127 10.397005 0.000000 2.276558 3.647759 4.060712 4.973300 1.326977 2.355322 4.534719 5.881518 0.000000 3.647954 2.276292 4.973297 4.060557 2.355347 1.326954 5.881723 4.534411 1.487879 0.000000 2.691716 4.258928 4.971933 4.837223 2.524236 2.798329 4.723971 6.303687 1.511710 2.611991 0.000000 4.259029 2.691270 4.837090 4.971595 2.798393 2.524203 6.303734 4.723366 2.612022 1.511716 4.000240 0.000000 1.455078 7.042040 1.243310 8.538066 2.411030 5.892052 1.375515 9.299540 3.566308 4.766166 4.146656 5.013446 0.000000 7.042193 1.455062 8.537800 1.243311 5.891880 2.410937 9.299747 1.375511 4.766044 3.566067 5.013451 4.146197 8.285717 0.000000 3.670574 9.498001 2.927903 10.855950 4.876415 8.290260 1.465566 11.755991 5.936514 7.222970 6.189418 7.483272 2.483132 10.698864 0.000000 9.498081 3.670532 10.855488 2.927895 8.290004 4.876312 11.756103 1.465565 7.222804 5.936220 7.483287 6.188813 10.698735 2.483119 13.138011 0.000000 2.660566 5.000808 4.970731 5.487811 2.853836 3.572347 4.428929 7.010110 2.156820 3.340543 1.104881 4.635088 4.038353 5.720628 5.866255 8.160873 0.000000 3.773385 3.718824 5.991877 3.860037 3.398219 2.310422 5.820558 5.555024 2.155521 2.673006 1.098671 4.180695 5.225309 4.208298 7.286121 6.626142 1.802722 0.000000 2.670439 4.992528 4.979073 5.477158 2.858045 3.564560 4.440678 7.000310 2.156780 3.335939 1.105014 4.631833 4.048372 5.710697 5.878064 8.150428 1.774495 1.802056 0.000000 4.991708 2.670813 5.476171 4.979465 3.563876 2.858357 6.999430 4.441235 3.335423 2.156704 4.631288 1.104981 5.709778 4.048828 8.149383 5.878487 5.120664 4.701904 5.416902 0.000000 5.001810 2.659309 5.488468 4.969525 3.573145 2.853466 7.011041 4.427023 3.341106 2.156912 4.635607 1.104916 5.721492 4.036873 8.161824 5.864448 5.423336 4.705428 5.122159 1.774502 0.000000 3.718875 3.772950 3.859875 5.991589 2.310527 3.398197 5.555000 5.819934 2.673075 2.155538 4.180751 1.098672 4.208245 5.224872 6.626061 7.285496 4.705436 4.622675 4.702042 1.802067 1.802696 0.000000 2.300789 8.101327 3.223508 9.125384 3.756130 6.755561 1.020280 10.322395 4.454635 5.899822 4.311931 6.553895 2.058801 9.145119 2.169022 11.625182 3.923386 5.377501 3.936001 7.260358 7.271206 5.942458 0.000000 8.101152 2.300741 9.124665 3.223511 6.755154 3.756052 10.322160 1.020281 5.899534 4.454286 6.553763 4.311250 9.144706 2.058800 11.624809 2.169027 7.270135 5.942413 7.261191 3.936506 3.921400 5.376764 10.348094 0.000000 4.282314 10.095436 3.680414 11.377708 5.524263 8.863522 2.131873 12.344190 6.524999 7.836405 6.675113 8.143834 3.211302 11.264619 1.105553 13.709755 6.182156 7.755305 6.447288 8.715775 8.909555 7.308947 2.576017 12.238311 0.000000 3.939625 9.508192 2.467899 11.071332 4.899395 8.411045 2.087592 11.757266 6.098491 7.243193 6.602125 7.277509 2.533942 10.791267 1.101418 13.177013 6.365143 7.696520 6.375478 7.909480 7.921785 6.324368 3.018167 11.531338 1.792921 0.000000 4.283230 10.097047 3.683008 11.378479 5.525776 8.864775 2.131688 12.345735 6.526191 7.837939 6.675505 8.146007 3.212836 11.265866 1.105517 13.711173 6.434291 7.757064 6.193723 8.900188 8.731693 7.309551 2.574699 12.240208 1.799537 1.793004 0.000000 10.096141 4.282756 11.377506 3.681271 8.863748 5.524810 12.344845 2.131798 7.836874 6.525204 8.144750 6.674711 11.264942 3.211863 13.710268 1.105534 8.909511 7.309873 8.717941 6.447793 6.180609 7.754701 12.239387 2.575712 14.344544 13.719159 14.232699 0.000000 10.096409 4.282698 11.377606 3.682136 8.863971 5.525027 12.345175 2.131753 7.837097 6.525374 8.145090 6.674645 11.265158 3.212247 13.710505 1.105535 8.729592 7.308768 8.900296 6.193808 6.432379 7.756334 12.239766 2.575007 14.231332 13.719600 14.346123 1.799537 0.000000 9.508419 3.939585 11.071059 2.467881 8.410884 4.899280 11.757590 2.087590 7.243096 6.098235 7.277593 6.601587 10.791321 2.533922 13.177253 1.101419 7.921090 6.324505 7.910425 6.376048 6.363313 7.695992 11.531920 3.018170 13.719107 13.307613 13.720307 1.792970 1.792959 0.000000 C8H14N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1099999999999 AuxInfo=1/0/N:11,12,15,16,9,10,13,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,11.2,12.2,13.1,14.1/rA:30OOO1O1N2N2NNC3C3CCC3C3CCHHHHHHHHHHHHHH/rB:;;;s1;s2;;;s5;s6s9;s9;s10;s1s3s7;s2s4s8;s7;s8;s11;s11;s11;s12;s12;s12;s7;s8;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1316412 0.1452011 0.1364136 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= 7750 NPrTT= 39718 LenC2= 6270 LenP2D= 20140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.15D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 175 175 175 175 175 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -831.686197762350 -831.317105406513 0.369092355837 -831.903642533526 -0.586537127013 -832.034479026227 -0.130836492701 -832.053803599060 -0.019324572834 -832.070009226256 -0.016205627195 -832.070631009352 -0.000621783096 -832.070672934935 -0.000041925583 -832.070677118151 -0.000004183216 -832.070636260259 0.000040857892 -832.070633930380 0.000002329879 -832.070636680707 -0.000002750327 -832.070636672588 0.000000008118 -832.070636715639 -0.000000043050 -832.070636719331 -0.000000003692 -832.070636719909 -0.000000000578 -832.070636719945 -0.000000000035 -832.070636719955 -0.000000000010 -832.070636720 18 8.283897850576e+02 -4.054971193925e+03 1.341029589463e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208811. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.33D-15 1.08D-09 XBig12= 5.59D+02 2.00D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.33D-15 1.08D-09 XBig12= 3.49D+02 4.56D+00. 90 vectors produced by pass 2 Test12= 8.33D-15 1.08D-09 XBig12= 5.47D-01 1.21D-01. 90 vectors produced by pass 3 Test12= 8.33D-15 1.08D-09 XBig12= 2.86D-04 1.73D-03. 64 vectors produced by pass 4 Test12= 8.33D-15 1.08D-09 XBig12= 5.35D-08 3.68D-05. 10 vectors produced by pass 5 Test12= 8.33D-15 1.08D-09 XBig12= 5.02D-12 2.00D-07. 2 vectors produced by pass 6 Test12= 8.33D-15 1.08D-09 XBig12= 5.39D-16 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 436 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.048 -2.701 126.020 -0.014 -0.021 74.851 415.941 14.258 260.389 -0.030 -0.044 114.846 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1237.400S Fri Mar 2 01:06:36 2018 -18.82718 -18.82718 -18.74985 -18.74985 -14.05891 -14.05890 -14.04001 -14.04001 -10.04683 -10.04683 -9.96333 -9.96320 -9.93830 -9.93830 -9.89535 -9.89534 -1.02150 -1.02071 -0.95235 -0.95082 -0.86753 -0.86453 -0.83108 -0.79388 -0.67775 -0.66832 -0.65587 -0.64156 -0.58647 -0.55347 -0.54132 -0.51434 -0.46591 -0.44301 -0.44280 -0.42595 -0.42546 -0.42321 -0.42242 -0.40536 -0.40501 -0.39246 -0.38725 -0.37362 -0.37229 -0.36610 -0.36256 -0.35604 -0.35165 -0.34751 -0.32597 -0.31989 -0.31511 -0.26089 -0.24494 -0.23724 -0.23272 -0.23225 -0.23111 -0.22670 -0.21305 -0.09268 -0.00897 -0.00462 -0.00459 0.00596 0.02640 0.05916 0.06194 0.08660 0.08742 0.10339 0.10342 0.10592 0.12585 0.13822 0.13912 0.14463 0.15273 0.15377 0.15955 0.16703 0.16709 0.17947 0.18216 0.18860 0.19626 0.20933 0.21452 0.22322 0.22412 0.22995 0.23828 0.24950 0.26472 0.26501 0.27715 0.27872 0.29586 0.30776 0.31063 0.31900 0.32267 0.33140 0.34229 0.34611 0.38321 0.39127 0.39519 0.40860 0.41212 0.44334 0.45239 0.45489 0.46323 0.50391 0.50462 0.50581 0.51469 0.52486 0.52501 0.55895 0.57429 0.57728 0.60627 0.60795 0.62221 0.62670 0.65311 0.65343 0.68695 0.69953 0.70470 0.77797 0.78283 0.79770 0.80804 0.81076 0.81893 0.85730 0.86559 0.86830 0.87290 0.89625 0.91087 0.91877 0.97342 0.98024 1.00828 1.04919 1.04935 1.06714 1.07258 1.07525 1.08927 1.08989 1.10069 1.10200 1.11919 1.17721 1.23376 1.26087 1.30776 1.30942 1.36281 1.36795 1.40419 1.41973 1.62651 1.63411 1.68278 1.71277 22.34050 22.34350 22.38890 22.53116 22.53118 22.58949 22.62582 22.65951 31.45062 31.45120 31.47512 31.48984 41.48604 41.48836 41.52306 41.52342 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O N N N N C C C C C C C C H H H H H H H H H H H H H H -0.316387 -0.316382 -0.238718 -0.238721 0.015104 0.015113 -0.378398 -0.378399 0.104706 0.104752 -0.736125 -0.736113 0.316452 0.316451 -0.603235 -0.603237 0.241183 0.291382 0.241348 0.241371 0.241160 0.291380 0.327643 0.327641 0.232037 0.270988 0.231992 0.232031 0.231994 0.270987 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N N N N C C C C C C C C -0.316387 -0.316382 -0.238718 -0.238721 0.015104 0.015113 -0.050755 -0.050758 0.104706 0.104752 0.037787 0.037798 0.316452 0.316451 0.131781 0.131776 0.00000 -3.06806531e-04 -1.65984784e-04 8.52220017e-04 2.70048186e+02 -2.70076613e+00 1.26019581e+02 -1.43931099e-02 -2.12265944e-02 7.48514461e+01 -9.0291 0.0006 0.0008 0.0011 1.4526 2.6383 22.7064 25.2384 28.5035 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.7064 25.2384 28.3190 48.1082 69.6057 89.3699 94.5829 94.5909 100.7933 108.2359 113.9868 157.0506 168.4109 198.0062 204.0198 207.9719 246.2297 269.9691 310.3118 321.2395 338.6142 449.8371 451.0357 471.0728 559.3727 570.9406 574.1257 574.8456 582.6860 644.9831 685.4711 685.5243 731.4847 798.8960 867.2071 877.6792 881.8532 913.2567 983.3144 1021.5328 1034.2845 1036.7424 1046.9254 1049.3667 1125.3808 1125.4000 1126.0526 1146.6876 1146.8275 1187.6196 1192.3792 1346.5138 1387.3127 1387.8526 1431.9152 1431.9508 1454.4901 1455.3625 1457.5742 1466.3522 1470.3484 1471.5880 1484.1690 1484.1787 1509.2690 1512.5557 1537.8665 1543.0026 1734.7273 1736.1065 2981.7664 2981.9866 2997.3727 2997.4670 3060.5393 3060.5567 3076.2475 3076.3508 3114.3639 3114.3641 3135.3923 3135.4335 3573.2495 3573.3342 4.5510 5.0154 4.0065 4.7752 4.3780 3.3564 1.0967 1.0991 4.8426 1.1145 1.0481 3.2793 3.9466 6.6507 4.2673 6.3627 3.4163 3.2629 5.9793 4.3710 12.3638 4.5339 4.6457 4.1899 7.0958 6.4520 1.1203 1.1194 3.0801 6.2386 11.9638 12.0883 4.1503 3.5214 7.2207 5.4450 6.6415 5.3751 2.6155 2.0882 1.4554 4.8753 1.6143 4.8438 1.2808 1.2808 2.5559 1.6286 1.6077 2.4118 2.3499 3.7698 1.2203 1.2163 1.1568 1.1559 1.0729 1.3606 1.3138 1.2538 1.0488 1.0466 1.0440 1.0440 1.3166 1.3615 7.7384 7.1987 10.1819 10.1128 1.0353 1.0353 1.0372 1.0374 1.1027 1.1027 1.0966 1.0966 1.0984 1.0984 1.1001 1.1000 1.0772 1.0772 0.0014 0.0019 0.0019 0.0065 0.0125 0.0158 0.0058 0.0058 0.0290 0.0077 0.0080 0.0477 0.0659 0.1536 0.1047 0.1621 0.1220 0.1401 0.3392 0.2658 0.8352 0.5405 0.5568 0.5478 1.3081 1.2392 0.2176 0.2179 0.6161 1.5291 3.3121 3.3470 1.3084 1.3242 3.1995 2.4713 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