Gaussian 09 GINC-KIMIK2080 CBGUSER 000077459 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.13139999999987 0 1 AuxInfo=1/0/N:17,18,15,16,11,12,9,10,13,14,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1,17.1,18.1/rA:28O1O1O1O1NNN2N2C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;s9;s9;s10;s1s5s9;s2s6s10;s11;s12s15;s5;s6;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6377.inp" -scrdir="/scratch/" chk=000077459.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000077459 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 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 0 0 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 (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 1 2 3 4 5 5 5 6 6 6 9 9 9 10 10 11 11 12 12 15 15 16 17 17 17 18 18 18 13 14 7 8 7 13 17 8 14 18 10 11 13 12 14 15 19 16 20 16 21 22 23 24 25 26 27 28 1.2375 1.2374 1.2358 1.2357 1.4905 1.4037 1.4557 1.4904 1.4038 1.4557 1.3949 1.3948 1.4571 1.3949 1.4572 1.3949 1.0871 1.3949 1.0871 1.3948 1.086 1.0861 1.0932 1.0941 1.0942 1.0931 1.0942 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 13 8 8 14 3 4 10 10 11 9 9 12 9 9 15 10 10 16 1 1 5 2 2 6 11 11 16 12 12 15 5 5 5 23 23 24 6 6 6 26 26 27 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 17 17 14 18 18 5 6 11 13 13 12 14 14 15 19 19 16 20 20 5 9 9 6 10 10 16 21 21 15 22 22 23 24 25 24 25 25 26 27 28 27 28 28 120.5745 118.8489 120.5766 120.5794 118.8493 120.5713 113.551 113.5618 119.9938 121.3002 118.706 119.9977 121.304 118.6983 120.0085 120.7065 119.285 120.0034 120.7186 119.2779 124.0538 117.165 118.781 124.0569 117.1641 118.7786 119.9977 120.0045 119.9978 119.9989 120.0051 119.996 111.3776 109.064 109.0884 108.6477 108.6707 109.9819 111.375 109.0661 109.0889 108.6545 108.6673 109.9785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 13 17 7 7 17 17 7 7 7 13 13 13 14 18 8 8 18 18 8 8 8 14 14 14 11 11 13 13 10 10 13 13 10 10 11 11 9 9 14 14 9 9 12 12 9 9 19 19 10 10 20 20 11 11 21 21 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 7 7 13 13 13 13 17 17 17 17 17 17 8 8 14 14 14 14 18 18 18 18 18 18 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 3 1 9 1 9 23 24 25 23 24 25 4 4 2 10 2 10 26 27 28 26 27 28 12 14 12 14 15 19 15 19 1 5 1 5 16 20 16 20 2 6 2 6 16 21 16 21 15 22 15 22 12 22 12 22 179.9992 -0.0056 179.9988 -0.194 0.0037 179.8108 -179.974 60.1203 -60.0239 0.0212 -119.8844 119.9713 -179.9968 0.0019 -179.9944 -0.1951 0.0069 179.8062 -179.9806 60.1057 -60.036 0.0181 -119.8956 119.9628 -0.0033 -179.9833 179.9598 -0.0202 -0.0034 -179.9851 -179.9674 0.0509 89.857 -89.9634 -90.1794 90.0002 0.0101 -179.9685 179.9905 0.012 89.7969 -90.0162 -90.1833 90.0036 0.0034 -179.9999 179.9853 -0.018 -0.0101 179.9981 179.9688 -0.0231 0.0034 179.9952 -179.9934 -0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 168 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7530 LenP2D= 24943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.78D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00616 0.00952 0.00953 0.01083 0.01132 0.01327 0.01347 0.01579 0.01646 0.01961 0.02085 0.02155 0.02157 0.02157 0.02159 0.02174 0.02228 0.02964 0.03402 0.03781 0.04470 0.07467 0.07640 0.07799 0.07800 0.14148 0.15829 0.15999 0.16000 0.16000 0.16001 0.16024 0.16042 0.16101 0.16225 0.16873 0.22002 0.22451 0.23407 0.24322 0.24770 0.24910 0.24942 0.24995 0.25000 0.25099 0.25311 0.26361 0.27134 0.31825 0.33403 0.34332 0.34336 0.34340 0.34368 0.34452 0.34464 0.35150 0.35228 0.35269 0.35293 0.37274 0.37403 0.37513 0.38094 0.42300 0.42952 0.43608 0.45033 0.46337 0.46479 0.47177 0.47742 0.54250 0.77324 0.86738 0.88050 0.88756 RFO step: Lambda=-2.52068739D-07. 1 2 3 0.00143779 0.00000131 0.00000000 0.00000067 0.00000015 0.00000015 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.38131 2.38136 2.40450 2.40449 2.69027 2.70468 2.78768 2.69029 2.70470 2.78771 2.69546 2.67325 2.84168 2.67329 2.84156 2.66673 2.06593 2.66671 2.06592 2.66799 2.06869 2.06869 2.07613 2.08495 2.08447 2.07612 2.08495 2.08447 2.05321 2.10676 2.11816 2.05324 2.10674 2.11816 1.96835 1.96832 2.08648 2.07325 2.11205 2.08648 2.07305 2.11228 2.10272 2.09098 2.08937 2.10272 2.09100 2.08936 2.08266 2.13093 2.06928 2.08260 2.13088 2.06934 2.09386 2.09038 2.09894 2.09385 2.09038 2.09895 1.87766 1.91552 1.91862 1.92633 1.93680 1.88910 1.87768 1.91552 1.91860 1.92630 1.93683 1.88909 3.07952 0.04434 -2.98494 0.18326 0.04951 -3.06548 3.08911 0.99270 -1.08318 0.05793 -2.03848 2.16883 3.08004 0.04473 -2.98550 0.18439 0.04907 -3.06422 3.08917 0.99278 -1.08308 0.05785 -2.03854 2.16879 -0.02443 -3.00617 -3.00605 0.29540 0.01512 -3.11058 2.99309 -0.13262 0.76304 -2.40593 -2.21614 0.89807 0.01515 -3.11056 2.99321 -0.13250 0.76149 -2.40923 -2.21780 0.89467 0.00373 -3.14123 3.12944 -0.01551 0.00369 -3.14123 3.12942 -0.01550 -0.01321 3.13173 3.13176 -0.00648 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00005 0.00003 0.00000 0.00008 0.00002 -0.00005 0.00001 -0.00005 0.00003 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00008 0.00004 0.00004 -0.00002 0.00001 0.00001 -0.00012 -0.00011 0.00002 0.00005 -0.00007 -0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00006 0.00008 -0.00014 0.00002 0.00005 -0.00007 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00003 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00006 -0.00005 -0.00005 0.00006 -0.00001 0.00007 0.00007 0.00000 0.00007 0.00010 -0.00004 -0.00004 -0.00004 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00006 0.00007 0.00003 -0.00003 0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00006 0.00009 -0.00001 -0.00007 0.00011 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00005 -0.00001 0.00002 0.00000 0.00001 -0.00005 0.00004 0.00002 -0.00005 0.00003 -0.00003 -0.00007 -0.00002 0.00006 -0.00001 0.00006 -0.00003 -0.00007 -0.00002 0.00007 -0.00001 0.00006 -0.00008 -0.00048 -0.00142 -0.00140 -0.00101 -0.00099 0.00030 0.00028 0.00026 -0.00011 -0.00013 -0.00015 0.00044 0.00019 -0.00074 -0.00159 -0.00049 -0.00134 0.00023 0.00020 0.00018 -0.00002 -0.00005 -0.00007 0.00037 0.00011 0.00005 -0.00020 -0.00028 -0.00025 0.00003 0.00006 0.00026 0.00023 -0.00005 -0.00008 -0.00027 -0.00021 -0.00003 0.00002 -0.00009 0.00078 -0.00033 0.00054 0.00009 0.00005 0.00007 0.00002 0.00009 0.00006 0.00003 0.00000 0.00000 0.00003 0.00005 0.00007 -0.00008 -0.00008 0.00005 0.00005 0.00001 0.00010 -0.00004 0.00000 0.00013 -0.00005 -0.00022 0.00009 -0.00005 0.00010 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00006 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00006 0.00003 0.00005 0.00004 -0.00004 -0.00001 -0.00019 -0.00016 0.00005 0.00027 -0.00029 -0.00002 0.00025 -0.00023 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00015 0.00015 -0.00034 0.00008 0.00011 -0.00015 -0.00004 0.00009 -0.00005 -0.00001 0.00008 -0.00006 0.00014 0.00012 0.00004 -0.00019 -0.00002 -0.00008 0.00011 0.00014 0.00003 -0.00017 -0.00003 -0.00008 0.00079 0.00056 0.00039 0.00196 0.00062 0.00218 -0.00005 0.00003 0.00003 -0.00028 -0.00020 -0.00020 -0.00088 -0.00070 0.00251 0.00110 0.00233 0.00092 -0.00029 -0.00023 -0.00024 -0.00010 -0.00005 -0.00006 -0.00017 -0.00013 -0.00034 -0.00030 0.00014 0.00002 0.00037 0.00025 0.00031 -0.00130 0.00011 -0.00150 0.00018 0.00016 0.00018 0.00016 -0.00072 0.00073 -0.00069 0.00076 -0.00012 -0.00009 0.00000 0.00003 -0.00016 -0.00008 -0.00013 -0.00005 0.00012 0.00004 0.00010 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00007 0.00009 0.00003 0.00007 0.00014 0.00002 -0.00013 0.00004 -0.00009 0.00006 -0.00003 0.00001 0.00001 0.00002 -0.00001 0.00006 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00012 0.00010 0.00009 0.00001 0.00000 0.00000 -0.00020 -0.00015 0.00006 0.00020 -0.00019 -0.00003 0.00018 -0.00012 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00017 0.00019 -0.00039 0.00007 0.00013 -0.00015 -0.00003 0.00005 -0.00001 0.00000 0.00003 -0.00003 0.00011 0.00005 0.00001 -0.00013 -0.00003 -0.00002 0.00008 0.00007 0.00001 -0.00010 -0.00005 -0.00001 0.00071 0.00008 -0.00103 0.00056 -0.00040 0.00119 0.00024 0.00031 0.00029 -0.00039 -0.00033 -0.00035 -0.00044 -0.00051 0.00177 -0.00049 0.00183 -0.00042 -0.00006 -0.00003 -0.00006 -0.00013 -0.00010 -0.00013 0.00019 -0.00001 -0.00029 -0.00050 -0.00014 -0.00023 0.00039 0.00030 0.00057 -0.00106 0.00006 -0.00158 -0.00009 -0.00006 0.00015 0.00018 -0.00081 0.00152 -0.00103 0.00130 -0.00002 -0.00004 0.00007 0.00005 -0.00007 -0.00001 -0.00010 -0.00005 0.00013 0.00007 0.00014 0.00009 2.38129 2.38134 2.40449 2.40450 2.69034 2.70477 2.78771 2.69036 2.70484 2.78773 2.69533 2.67329 2.84159 2.67336 2.84153 2.66673 2.06595 2.66673 2.06592 2.66805 2.06870 2.06870 2.07615 2.08496 2.08447 2.07614 2.08496 2.08447 2.05308 2.10686 2.11825 2.05325 2.10674 2.11816 1.96816 1.96817 2.08654 2.07346 2.11186 2.08645 2.07323 2.11216 2.10272 2.09097 2.08939 2.10273 2.09100 2.08934 2.08282 2.13111 2.06889 2.08267 2.13101 2.06919 2.09382 2.09042 2.09893 2.09385 2.09041 2.09892 1.87777 1.91557 1.91863 1.92620 1.93677 1.88908 1.87776 1.91559 1.91861 1.92620 1.93679 1.88907 3.08023 0.04442 -2.98596 0.18382 0.04911 -3.06429 3.08935 0.99300 -1.08289 0.05754 -2.03881 2.16848 3.07960 0.04423 -2.98374 0.18389 0.05090 -3.06465 3.08911 0.99275 -1.08314 0.05773 -2.03864 2.16866 -0.02424 -3.00619 -3.00634 0.29491 0.01498 -3.11081 2.99348 -0.13231 0.76362 -2.40699 -2.21608 0.89650 0.01506 -3.11062 2.99336 -0.13232 0.76068 -2.40771 -2.21883 0.89596 0.00371 -3.14127 3.12951 -0.01546 0.00362 -3.14125 3.12932 -0.01555 -0.01309 3.13180 3.13191 -0.00639 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000030 0.005106 0.001438 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.180167e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 5 5 6 6 6 9 9 9 10 10 11 11 12 12 15 15 16 17 17 17 18 18 18 13 14 7 8 7 13 17 8 14 18 10 11 13 12 14 15 19 16 20 16 21 22 23 24 25 26 27 28 1.2601 1.2602 1.2724 1.2724 1.4236 1.4313 1.4752 1.4236 1.4313 1.4752 1.4264 1.4146 1.5038 1.4146 1.5037 1.4112 1.0932 1.4112 1.0932 1.4118 1.0947 1.0947 1.0986 1.1033 1.1031 1.0986 1.1033 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 13 8 8 14 3 4 10 10 11 9 9 12 9 9 15 10 10 16 1 1 5 2 2 6 11 11 16 12 12 15 5 5 5 23 23 24 6 6 6 26 26 27 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 17 17 14 18 18 5 6 11 13 13 12 14 14 15 19 19 16 20 20 5 9 9 6 10 10 16 21 21 15 22 22 23 24 25 24 25 25 26 27 28 27 28 28 117.6402 120.7084 121.3619 117.642 120.7074 121.3617 112.7784 112.7763 119.5467 118.7887 121.0114 119.5462 118.777 121.0245 120.4771 119.8046 119.7121 120.477 119.8054 119.7114 119.3274 122.0932 118.5612 119.324 122.0907 118.5646 119.9692 119.7699 120.2606 119.9688 119.77 120.2609 107.5818 109.751 109.9289 110.3704 110.9705 108.2374 107.5832 109.7514 109.9275 110.3687 110.9723 108.2368 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 13 17 7 7 17 17 7 7 7 13 13 13 14 18 8 8 18 18 8 8 8 14 14 14 11 11 13 13 10 10 13 13 10 10 11 11 9 9 14 14 9 9 12 12 9 9 19 19 10 10 20 20 11 11 21 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 7 7 13 13 13 13 17 17 17 17 17 17 8 8 14 14 14 14 18 18 18 18 18 18 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 3 3 1 9 1 9 23 24 25 23 24 25 4 4 2 10 2 10 26 27 28 26 27 28 12 14 12 14 15 19 15 19 1 5 1 5 16 20 16 20 2 6 2 6 16 21 16 21 15 22 15 22 12 22 12 176.4434 2.5405 -171.0242 10.5 2.8365 -175.6392 176.9928 56.8774 -62.0616 3.3191 -116.7962 124.2647 176.4734 2.5631 -171.0567 10.5647 2.8115 -175.5671 176.9962 56.8818 -62.0559 3.3148 -116.7997 124.2626 -1.4 -172.241 -172.2337 16.9253 0.8662 -178.2233 171.4912 -7.5983 43.7191 -137.8495 -126.9755 51.4559 0.8682 -178.2221 171.4984 -7.5919 43.6299 -138.0387 -127.0708 51.2606 0.2136 -179.9791 179.3039 -0.8888 0.2115 -179.9794 179.3027 -0.8882 -0.757 179.4349 179.4367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.13139999999987 AuxInfo=1/0/N:17,18,15,16,11,12,9,10,13,14,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1,17.1,18.1/rA:28O1O1O1O1NNN2N2C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;s9;s9;s10;s1s5s9;s2s6s10;s11;s12s15;s5;s6;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.126603 0.000000 4.616464 4.279341 0.000000 4.282482 4.616470 7.888797 0.000000 2.333955 3.553259 2.284844 5.954279 0.000000 3.555247 2.333964 5.953161 2.284845 4.370004 0.000000 3.671442 3.504162 1.235760 6.854437 1.490475 4.980058 0.000000 3.506980 3.671387 6.854305 1.235674 4.980932 1.490395 5.767059 0.000000 2.302447 3.188815 4.092457 4.663111 2.462348 3.331971 2.863410 3.485470 0.000000 3.189249 2.302382 4.662179 4.092516 3.331443 2.462433 3.484507 2.863536 1.394910 0.000000 3.156710 4.438305 4.636083 5.611041 3.296482 4.576317 3.460373 4.457716 1.394850 2.415928 0.000000 4.438989 3.156624 5.609610 4.636110 4.575683 3.296515 4.456329 3.460515 2.416022 1.394904 2.789608 0.000000 1.237530 3.417760 3.572473 4.815051 1.403704 3.532550 2.514024 3.815409 1.457129 2.486146 2.453831 3.759836 0.000000 3.418648 1.237413 4.813279 3.572554 3.531694 1.403789 3.813809 2.514089 2.486235 1.457178 3.759830 2.453823 2.909039 0.000000 4.415697 4.935860 5.588079 6.018983 4.550390 5.074083 4.437626 4.862756 2.416100 2.789805 1.394904 2.415928 3.738620 4.246734 0.000000 4.936399 4.415398 6.017801 5.588636 5.073559 4.550657 4.861574 4.438270 2.789843 2.416100 2.415899 1.394920 4.246725 3.738618 1.394769 0.000000 2.846316 4.508723 2.690368 6.595800 1.455678 5.184232 2.536579 5.808786 3.808035 4.651379 4.611338 5.960862 2.483593 4.587793 5.929747 6.503497 0.000000 4.510620 2.846298 6.594083 2.690489 5.183925 1.455686 5.807498 2.536522 4.651769 3.808091 5.961356 4.611348 4.588453 2.483609 6.503916 5.929954 5.717240 0.000000 3.234609 5.271233 4.680093 6.298453 3.352532 5.400423 3.630616 5.217818 2.162424 3.405850 1.087121 3.876669 2.672009 4.645335 2.147353 3.396214 4.476071 6.740103 0.000000 5.272157 3.234905 6.296607 4.679769 5.399707 3.352483 5.216145 3.630435 3.406006 2.162600 3.876667 1.087121 4.645421 2.672145 3.396187 2.147291 6.739544 4.476058 4.963679 0.000000 5.228641 5.999378 6.255429 6.929707 5.353075 6.133352 5.180843 5.819712 3.400278 3.875847 2.154153 3.400111 4.606695 5.332750 1.086042 2.153960 6.681084 7.571812 2.469781 4.291025 0.000000 6.000062 5.228465 6.928310 6.255969 6.132811 5.353369 5.818390 5.181475 3.875955 3.400368 3.400139 2.154233 5.332811 4.606766 2.153999 1.086113 7.571372 6.681337 4.291120 2.469726 2.480744 0.000000 2.422015 4.905745 3.770494 6.159793 2.115209 5.087997 3.467038 5.521205 4.027219 4.896103 4.854300 6.250598 2.575261 4.775131 6.217959 6.812904 1.093167 5.569736 4.675683 7.032295 6.970755 7.898189 0.000000 3.587211 4.318533 2.663947 6.822820 2.087244 5.238704 2.800123 6.091588 4.413710 4.996706 5.375120 6.313763 3.187725 4.648107 6.617364 7.019636 1.094142 5.525676 5.382156 6.963409 7.438151 8.067477 1.776810 0.000000 3.588317 5.419642 2.663037 7.583996 2.087590 6.206684 2.799819 6.765996 4.416155 5.410122 4.953319 6.638367 3.188550 5.526075 6.271756 7.007213 1.094195 6.799130 4.609779 7.483579 6.889305 8.051924 1.777108 1.792383 0.000000 4.906865 2.421945 6.157183 3.770533 5.086905 2.115133 5.519170 3.466890 4.896105 4.027149 6.250561 4.854194 4.775123 2.575145 6.812875 6.217897 5.568788 1.093101 7.032187 4.675722 7.898109 6.970770 5.584985 5.194186 6.636098 0.000000 4.320713 3.587336 6.822060 2.663984 5.239094 2.087307 6.091154 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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|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|V|V|V|V|V|V|V|V -18.83606 -18.83605 -18.77937 -18.77934 -14.15226 -14.15226 -14.08806 -14.08806 -10.03635 -10.03631 -9.94504 -9.94503 -9.93650 -9.93613 -9.92339 -9.92337 -9.91995 -9.91958 -1.10802 -1.10793 -1.00723 -1.00365 -0.89326 -0.89281 -0.81498 -0.73104 -0.72257 -0.69011 -0.68735 -0.65451 -0.64733 -0.59557 -0.58508 -0.53657 -0.51077 -0.50419 -0.48801 -0.47163 -0.46772 -0.46193 -0.45731 -0.44040 -0.43166 -0.40972 -0.40233 -0.40110 -0.39488 -0.39335 -0.38289 -0.38122 -0.37372 -0.37283 -0.37266 -0.36656 -0.35047 -0.33622 -0.32949 -0.27192 -0.26731 -0.26411 -0.25909 -0.23729 -0.22694 -0.22346 -0.21997 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13253 0.85912 0.97865 0.85583 1.13839 1.20795 1.03218 0.36401 0.37766 0.25091 1.13253 0.85912 0.97864 0.85579 1.13849 1.20791 1.03219 0.36391 0.37754 0.25101 1.13270 0.85887 0.99509 0.91505 0.97273 1.18898 1.14880 0.23874 0.34886 0.36821 1.13270 0.85887 0.99508 0.91501 0.97277 1.18918 1.14862 0.23859 0.34897 0.36819 1.15948 0.83065 0.85242 0.71725 1.01674 0.99563 0.98695 0.21518 0.18720 0.20270 1.15948 0.83065 0.85242 0.71727 1.01664 0.99558 0.98708 0.21494 0.18717 0.20298 1.16070 0.82934 0.98354 0.87171 0.84801 0.98608 0.79546 0.06710 0.18373 0.14290 1.16070 0.82934 0.98351 0.87167 0.84811 0.98612 0.79547 0.06691 0.18380 0.14303 1.17422 0.81377 0.75962 0.37028 0.87471 0.92162 0.86379 0.04108 -0.09028 0.01419 1.17422 0.81377 0.75962 0.37032 0.87470 0.92158 0.86378 0.04120 -0.09024 0.01402 1.17434 0.81398 0.75476 0.53211 0.85888 0.91799 0.85963 0.23406 0.00412 0.22595 1.17434 0.81398 0.75476 0.53212 0.85884 0.91797 0.85965 0.23409 0.00415 0.22594 1.17443 0.81376 0.79329 0.28840 0.81370 0.88597 0.82924 0.07851 0.12717 0.09670 1.17443 0.81376 0.79329 0.28836 0.81378 0.88600 0.82914 0.07836 0.12717 0.09682 1.17438 0.81412 0.75747 0.51365 0.84142 0.94228 0.84149 0.11725 0.10848 0.11796 1.17438 0.81412 0.75747 0.51368 0.84139 0.94225 0.84151 0.11720 0.10842 0.11802 1.17415 0.81439 0.73353 0.69769 0.94859 0.81750 0.96102 0.18171 0.11103 0.20625 1.17415 0.81439 0.73353 0.69770 0.94864 0.81749 0.96100 0.18171 0.11104 0.20625 0.51857 0.22618 0.51857 0.22618 0.51915 0.23904 0.51912 0.23911 0.50407 0.21715 0.50918 0.23004 0.50963 0.23465 0.50410 0.21712 0.50917 0.23008 0.50962 0.23467 -0.0009 0.0649 -0.0023 0.0650 -103.9003 -84.7998 -113.5594 -0.0085 -19.0344 -0.0070 -3.1472 15.9534 -12.8062 -0.0085 -19.0344 -0.0070 -0.0697 24.0859 -0.0287 -0.0073 -6.7282 0.0015 0.0285 14.7806 -0.0028 5.6262 -2826.9934 -1617.8689 -844.8911 0.0002 -176.7063 -0.0609 -0.0653 15.4011 0.0118 -698.7134 -591.6923 -433.2152 -0.0220 -46.5520 -0.0192 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 0 240.13139999999987 AuxInfo=1/0/N:17,18,15,16,11,12,9,10,13,14,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1,17.1,18.1/rA:28O1O1O1O1NNN2N2C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;s9;s9;s10;s1s5s9;s2s6s10;s11;s12s15;s5;s6;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.036484 0.000000 4.563316 5.209983 0.000000 5.216584 4.563361 9.066729 0.000000 2.324482 3.735910 2.246861 7.120713 0.000000 3.740095 2.324474 7.117704 2.246842 5.314657 0.000000 3.587884 4.225884 1.272405 7.859189 1.423628 5.967331 0.000000 4.231145 3.587954 7.858795 1.272401 5.969464 1.423641 6.634674 0.000000 2.421316 2.991522 4.091046 5.262832 2.523439 3.707344 2.821178 4.008682 0.000000 2.992317 2.421248 5.260798 4.091226 3.706531 2.523434 4.006956 2.821400 1.426375 0.000000 3.548072 4.331606 4.135462 6.214294 3.107875 4.920094 2.964201 4.971273 1.414622 2.454745 0.000000 4.332187 3.548659 6.212602 4.133217 4.919553 3.106827 4.969881 2.962328 2.454758 1.414645 2.821730 0.000000 1.260136 2.938484 3.551176 5.729580 1.431256 4.054324 2.442488 4.580452 1.503755 2.522246 2.540548 3.818043 0.000000 2.939789 1.260161 5.725438 3.551202 4.052309 1.431267 4.577139 2.442532 2.522035 1.503687 3.817866 2.540673 2.900487 0.000000 4.730092 5.047956 5.303963 6.232789 4.490418 5.237240 4.185112 5.044831 2.453070 2.833920 1.411171 2.444407 3.831475 4.329759 0.000000 5.048010 4.730526 6.232717 5.302171 5.237355 4.489621 5.044694 4.183782 2.833928 2.453082 2.444420 1.411162 4.329824 3.831535 1.411840 0.000000 2.821411 4.570826 2.671830 7.957521 1.475174 6.190661 2.519477 6.913958 3.893998 4.985099 4.506021 6.280417 2.534226 5.061797 5.909782 6.670412 0.000000 4.575573 2.821363 7.953261 2.671796 6.190280 1.475191 6.911013 2.519491 4.985823 3.893947 6.280882 4.505016 5.063888 2.534248 6.670200 5.908908 6.844876 0.000000 3.803887 5.049985 3.628330 7.153577 2.890445 5.842024 2.642421 5.926531 2.175712 3.446147 1.093245 3.914863 2.757747 4.693860 2.171612 3.433141 4.150208 7.153440 0.000000 5.050843 3.804907 7.151010 3.623635 5.841163 2.888513 5.924529 2.638476 3.446161 2.175737 3.914858 1.093240 4.694085 2.758003 3.433120 2.171592 7.152616 4.148408 5.008030 0.000000 5.641007 6.113187 5.710538 7.188107 5.189126 6.313608 4.730602 6.040898 3.441938 3.928601 2.173440 3.438120 4.708623 5.423844 1.094705 2.179307 6.563889 7.753834 2.496614 4.339236 0.000000 6.113243 5.641677 7.188040 5.707508 6.313731 5.187948 6.040764 4.728408 3.928607 3.441952 3.438134 2.173432 5.423908 4.708738 2.179310 1.094704 7.754067 6.562586 4.339258 2.496591 2.515170 0.000000 2.320958 4.497258 3.742917 7.450061 2.088603 5.840606 3.402460 6.512196 4.052174 4.993273 4.839848 6.347501 2.558743 4.904164 6.227051 6.871824 1.098640 6.405302 4.604195 7.152821 6.955473 7.964265 0.000000 3.527825 4.618745 2.641178 8.432904 2.119776 6.508896 2.796096 7.409541 4.518521 5.474218 5.216919 6.784439 3.230992 5.353677 6.581528 7.259972 1.103308 6.993230 4.929615 7.588951 7.263074 8.334548 1.807805 0.000000 3.631253 5.604611 2.676747 8.824795 2.121823 7.150146 2.833912 7.764480 4.510851 5.748260 4.830317 6.959122 3.276509 6.010567 6.226056 7.163535 1.103052 7.880856 4.235041 7.902957 6.725527 8.221358 1.814153 1.787665 0.000000 4.500662 2.320891 7.443968 3.742891 5.838603 2.088632 6.507832 3.402489 4.993414 4.052068 6.347488 4.839400 4.905140 2.558785 6.871560 6.226590 6.403170 1.098637 7.152929 4.603539 7.963975 6.954862 6.037162 6.391727 7.481712 0.000000 4.624958 3.527944 8.431422 2.641362 6.510771 2.119795 7.408969 2.796141 5.475968 4.518839 6.785952 5.215825 5.357287 3.231039 7.260391 6.580773 6.995878 1.103308 7.591130 4.927198 8.334998 7.261617 6.396407 7.198380 8.009081 1.807784 0.000000 5.609179 3.631068 8.818843 2.676464 7.148875 2.121820 7.760139 2.833860 5.748449 4.510475 6.958963 4.828946 6.012156 3.276504 7.162701 6.224645 7.880055 1.103051 7.903105 4.232947 8.220443 6.723654 7.483409 8.005342 8.914981 1.814169 1.787658 0.000000 0.6568799 0.2902774 0.2279995 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= 194 194 195 195 195 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7372 LenP2D= 24415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.85D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -905.229292076867 -905.147558532484 0.081733544383 -905.006061471160 0.141497061324 -901.437014913064 3.569046558096 -901.437116243945 -0.000101330881 -901.901878525997 -0.464762282052 -902.531037456464 -0.629158930466 -884.156675737875 18.374361718588 -900.839814776036 -16.683139038160 -905.628549131503 -4.788734355468 -905.622326578542 0.006222552961 -905.587770548568 0.034556029974 -905.697270026040 -0.109499477472 -905.698080976813 -0.000810950773 -905.698400262770 -0.000319285957 -905.698446929558 -0.000046666788 -905.698449342795 -0.000002413237 -905.698450787081 -0.000001444287 -905.698451015082 -0.000000228000 -905.698451045139 -0.000000030057 -905.698451071603 -0.000000026464 -905.698451078930 -0.000000007327 -905.698451082265 -0.000000003335 -905.698451082590 -0.000000000325 -905.698451082595 -0.000000000005 -905.698451083 25 9.026785419793e+02 -4.769340512270e+03 1.635528915246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.37178334e-04 2.55374446e-02 -9.10582118e-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 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.006200016 -0.030758642 0.032832324 -0.006275201 -0.030838920 -0.032931795 -0.017837956 -0.015931419 -0.004680454 0.017933537 -0.016003581 0.004694813 -0.008295540 -0.006777801 -0.000806895 0.008284054 -0.006805455 0.000770319 0.030238020 0.020759998 0.013309662 -0.030362508 0.020861161 -0.013306346 -0.011028193 0.015522694 -0.013903801 0.011064805 0.015551871 0.013811300 -0.006776919 0.005656724 0.004997213 0.006757079 0.005652114 -0.004944402 -0.003524443 0.009145298 -0.015614268 0.003621027 0.009224105 0.015793850 -0.003254954 0.009140554 0.005692271 0.003267184 0.009173348 -0.005716207 -0.003864139 -0.005575358 0.000514904 0.003911925 -0.005568826 -0.000477998 -0.004198854 -0.001869905 0.003523607 0.004200232 -0.001890086 -0.003519559 -0.002161962 0.005196622 0.002504888 0.002144658 0.005153406 -0.002492157 0.005669208 0.003210098 0.003138065 -0.003566676 -0.005367275 -0.004216820 -0.007382820 -0.002348930 -0.000235975 -0.005695955 0.003181159 -0.003164217 0.003564717 -0.005345646 0.004192889 0.007369657 -0.002347308 0.000234791 0.032931795 0.011677382 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -905.724967417540 -905.725417705988 -0.000450288448 -905.725349303271 0.000068402717 -905.725425464234 -0.000076160963 -905.725428471850 -0.000003007616 -905.725630533521 -0.000202061671 -905.725630246552 0.000000286969 -905.725630825126 -0.000000578574 -905.725630919924 -0.000000094798 -905.725630979861 -0.000000059937 -905.725630997050 -0.000000017189 -905.725630997266 -0.000000000216 -905.725630997331 -0.000000000065 -905.725630997372 -0.000000000040 -905.725630997 14 9.018153613492e+02 -4.706551226034e+03 1.604664993679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V -18.816593 -18.816567 -18.782133 -18.782128 -14.141091 -14.141065 -14.096893 -14.096870 -10.045921 -10.045893 -9.956169 -9.955903 -9.947566 -9.947544 -9.938856 -9.938835 -9.936103 -9.935792 -1.078672 -1.078606 -0.997535 -0.990442 -0.893297 -0.893221 -0.814625 -0.730081 -0.725356 -0.696955 -0.696659 -0.655154 -0.643775 -0.590988 -0.589977 -0.534901 -0.505336 -0.494169 -0.486764 -0.467045 -0.463322 -0.461527 -0.456395 -0.440220 -0.430460 -0.415369 -0.398675 -0.397096 -0.386372 -0.385158 -0.381189 -0.379713 -0.373338 -0.373142 -0.356918 -0.356325 -0.351941 -0.339131 -0.335069 -0.269358 -0.267233 -0.264972 -0.262354 -0.248106 -0.239670 -0.214851 -0.213551 -0.138093 -0.137524 -0.098757 -0.078300 -0.042139 -0.026972 0.055698 0.068986 0.069319 0.075226 0.083535 0.089773 0.099297 0.104869 0.111687 0.126576 0.129651 0.131818 0.137532 0.155006 0.156687 0.168225 0.179837 0.186551 0.192820 0.194587 0.202576 0.209822 0.211306 0.227705 0.233475 0.245028 0.245077 0.251374 0.262420 0.271600 0.282488 0.298114 0.306705 0.309151 0.320887 0.337404 0.338904 0.351624 0.351974 0.365178 0.366935 0.366962 0.380655 0.392202 0.405374 0.423913 0.426825 0.433485 0.444139 0.452876 0.458155 0.464493 0.472930 0.475675 0.505163 0.510674 0.539332 0.547045 0.559493 0.576149 0.588454 0.593356 0.597080 0.598204 0.612278 0.629189 0.630814 0.638721 0.667557 0.671789 0.694596 0.722417 0.736195 0.746278 0.753476 0.766544 0.784556 0.831333 0.841636 0.848250 0.863461 0.872464 0.892154 0.922656 0.930096 0.946597 0.954695 0.961981 0.991194 0.993712 1.017725 1.026269 1.065952 1.074566 1.087654 1.103723 1.140195 1.149705 1.167658 1.190886 1.200277 1.209419 1.254050 1.282972 1.377996 1.406000 1.479602 1.591734 1.624794 1.673255 1.713847 22.263965 22.467641 22.523636 22.525204 22.537894 22.554867 22.564580 22.648838 22.682852 22.761619 31.277292 31.285538 31.426111 31.447379 41.455543 41.462596 41.523662 41.532536 29.116479 29.116480 29.116748 29.116784 22.048872 22.048880 22.043851 22.043935 15.954290 15.957195 15.953113 15.952606 15.956669 15.956671 15.952893 15.955290 15.955361 15.955765 2.495632 2.496889 2.494803 2.567928 2.345154 2.353668 1.534214 1.620213 1.583326 1.899720 1.866785 2.094241 2.071104 1.637778 1.500346 1.370842 1.811870 1.853446 1.831123 1.889864 1.343730 1.970271 1.371304 1.484930 1.530258 1.514400 1.765525 1.956960 1.659465 1.635225 1.372961 1.431637 1.470167 1.688047 1.951469 1.946228 1.620063 1.379719 1.491272 2.098149 1.856195 1.913498 1.532872 2.149707 2.122594 2.579679 2.550530 2.471901 2.508342 1.880036 1.723956 2.023212 2.007397 1.888018 2.227497 1.823335 2.541308 2.539397 1.552739 1.302364 1.519493 1.172220 1.768031 2.143128 1.567897 1.475085 0.972253 1.061977 1.421761 1.537737 1.636323 2.324840 2.171207 1.493472 1.352043 1.433058 1.205644 1.420425 1.443045 1.559494 1.565724 2.044852 1.450381 1.623897 2.409326 1.685288 2.329503 2.242110 1.901867 2.149566 1.687038 2.397025 2.053178 1.767798 1.895988 2.178269 1.885874 2.014813 2.165701 2.319625 2.230318 2.365889 1.945382 2.446812 2.226760 1.976788 2.902841 2.197751 2.284480 2.585533 1.967244 2.228307 2.366710 2.243135 3.195874 2.082858 2.342837 2.039498 2.127051 2.421294 2.549546 2.317335 2.479213 2.292276 2.484014 2.472069 2.318453 2.375468 2.263128 2.769157 2.528420 2.608676 2.830833 2.741563 2.876595 2.941798 2.828129 2.543868 2.881167 2.582769 2.854907 3.065851 2.823971 2.834361 2.712787 2.573631 2.756550 2.791877 2.747394 2.784944 2.996060 3.025468 2.633478 3.299480 3.267970 3.298054 2.819011 3.698241 3.890846 3.005277 4.997634 5.039731 5.167272 5.249101 57.409935 57.405570 57.393829 57.393596 57.400627 57.403646 57.400198 57.396407 57.401450 57.386197 80.087474 80.082222 80.065759 80.068767 105.847271 105.845539 105.844542 105.841156 9.018153613492D+02 PT4803.300S Fri Jun 9 17:35:04 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N N N N C C C C C C C C C C H H H H H H H H H H -0.197222 -0.197131 -0.168028 -0.167985 -0.164196 -0.164220 0.131425 0.131357 0.257017 0.257035 -0.375813 -0.375854 0.098820 0.098882 -0.228503 -0.228428 -0.645869 -0.645888 0.255250 0.255255 0.241808 0.241767 0.278782 0.260774 0.255713 0.278789 0.260756 0.255708 0.00000 -14.14106 -14.09689 -14.09687 -10.04592 -10.04589 -9.95617 -9.95590 -9.94757 -9.94754 -9.93886 -9.93883 -9.93610 -9.93579 -1.07867 -1.07861 -0.99754 -0.99044 -0.89330 -0.89322 -0.81462 -0.73008 -0.72536 -0.69695 -0.69666 -0.65515 -0.64378 -0.59099 -0.58998 -0.53490 -0.50534 -0.49417 -0.48676 -0.46704 -0.46332 -0.46153 -0.45640 -0.44022 -0.43046 -0.41537 -0.39867 -0.39710 -0.38637 -0.38516 -0.38119 -0.37971 -0.37334 -0.37314 -0.35692 -0.35633 -0.35194 -0.33913 -0.33507 -0.26936 -0.26723 -0.26497 -0.26235 -0.24811 -0.23967 -0.21485 -0.21355 -0.13809 -0.13752 -0.09876 -0.07830 -0.04214 -0.02697 0.05570 0.06899 0.06932 0.07523 0.08354 0.08977 0.09930 0.10487 0.11169 0.12658 0.12965 0.13182 0.13753 0.15501 0.15669 0.16823 0.17984 0.18655 0.19282 0.19459 0.20258 0.20982 0.21131 0.22771 0.23348 0.24503 0.24508 0.25137 0.26242 0.27160 0.28249 0.29811 0.30671 0.30915 0.32089 0.33740 0.33890 0.35162 0.35197 0.36518 0.36694 0.36696 0.38065 0.39220 0.40537 0.42391 0.42683 0.43348 0.44414 0.45288 0.45816 0.46449 0.47293 0.47568 0.50516 0.51067 0.53933 0.54705 0.55949 0.57615 0.58845 0.59336 0.59708 0.59820 0.61228 0.62919 0.63081 0.63872 0.66756 0.67179 0.69460 0.72242 0.73619 0.74628 0.75348 0.76654 0.78456 0.83133 0.84164 0.84825 0.86346 0.87246 0.89215 0.92266 0.93010 0.94660 0.95470 0.96198 0.99119 0.99371 1.01773 1.02627 1.06595 1.07457 1.08765 1.10372 1.14020 1.14970 1.16766 1.19089 1.20028 1.20942 1.25405 1.28297 1.37800 1.40600 1.47960 1.59173 1.62479 1.67326 1.71385 22.26396 22.46764 22.52364 22.52520 22.53789 22.55487 22.56458 22.64884 22.68285 22.76162 31.27729 31.28554 31.42611 31.44738 41.45554 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-0.00462 0.00453 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13255 0.85911 0.97748 0.87379 1.21461 1.14003 1.01029 0.38121 0.31253 0.32030 1.13255 0.85911 0.97747 0.87382 1.21480 1.13998 1.01016 0.38114 0.31229 0.32068 1.13274 0.85887 0.99300 0.92753 0.94785 1.23146 1.11456 0.20888 0.40703 0.39314 1.13274 0.85887 0.99300 0.92754 0.94786 1.23200 1.11402 0.20860 0.40729 0.39313 1.15947 0.83067 0.85310 0.71632 0.98368 0.99046 1.02733 0.13138 0.19109 0.27578 1.15947 0.83067 0.85307 0.71646 0.98339 0.99028 1.02779 0.13086 0.19072 0.27673 1.16058 0.82949 0.97005 0.87070 0.89059 0.96581 0.80618 0.01844 0.20203 0.19146 1.16058 0.82949 0.97004 0.87076 0.89067 0.96573 0.80619 0.01794 0.20206 0.19199 1.17432 0.81380 0.75460 0.46159 0.88735 0.90084 0.82168 -0.08867 -0.08326 0.14989 1.17432 0.81380 0.75457 0.46179 0.88736 0.90077 0.82179 -0.08867 -0.08321 0.15005 1.17439 0.81398 0.75754 0.54488 0.91362 0.90977 0.78585 0.17941 0.00860 0.23381 1.17439 0.81397 0.75755 0.54494 0.91362 0.90977 0.78581 0.17913 0.00865 0.23379 1.17455 0.81383 0.79395 0.28793 0.82376 0.88085 0.77094 0.03026 0.09800 0.13811 1.17455 0.81383 0.79394 0.28789 0.82385 0.88105 0.77066 0.02996 0.09799 0.13829 1.17442 0.81413 0.75796 0.53226 0.89101 0.93819 0.77423 0.05120 0.11363 0.18895 1.17442 0.81413 0.75794 0.53233 0.89100 0.93817 0.77430 0.05121 0.11363 0.18902 1.17421 0.81440 0.73479 0.70319 0.94372 0.81348 0.94580 0.16580 0.12308 0.20516 1.17421 0.81440 0.73479 0.70321 0.94383 0.81348 0.94569 0.16583 0.12312 0.20510 0.51429 0.23406 0.51428 0.23404 0.51427 0.24351 0.51427 0.24351 0.50155 0.22374 0.50436 0.23164 0.50558 0.23933 0.50155 0.22372 0.50436 0.23166 0.50558 0.23932 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 O O O O N N N N C C C C C C C C C C H H H H H H H H H H -0.221906 -0.222018 -0.215057 -0.215042 -0.159285 -0.159458 0.094676 0.094562 0.207850 0.207425 -0.321855 -0.321630 0.187809 0.187987 -0.235984 -0.236152 -0.623638 -0.623654 0.251653 0.251676 0.242218 0.242225 0.274706 0.264005 0.255083 0.274725 0.263979 0.255102 0.00000 -6.76009403e-04 4.42379836e-01 -3.45381870e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0017 1.1244 -0.0001 1.1244 -112.0797 -87.4345 -106.8148 -0.0243 -19.2387 -0.0004 -9.9700 14.6751 -4.7051 -0.0243 -19.2387 -0.0004 -0.2253 41.7204 -0.0537 -0.0017 -27.6382 0.1403 0.0852 3.9236 -0.0174 2.4194 -4429.4260 -1521.9746 -479.6537 -0.8878 -143.4846 -0.4462 -0.0519 139.6048 0.0855 -787.4058 -689.1927 -381.6051 -0.1584 5.2747 -0.1888 0 -905.725631 8.133E-9 3.976E-5 -7.4124783,10.9106119,-3.4981336,-0.0180597,-14.303511,-0.0003183 C01 [X(C10H10N4O4)] -0.000676 0.4423798 -0.0000345 @ -0.000007956 0.000003643 0.000017719 -0.000006922 -0.000034163 0.000052485 0.000022108 -0.000032079 0.000041944 -0.000013823 -0.000036008 -0.000026935 -0.000120745 -0.000005175 -0.000023755 0.000102680 -0.000030864 0.000071655 0.000043987 0.000094491 -0.000032442 -0.000028033 0.000065992 0.000028714 0.000054647 -0.000020155 0.000007805 -0.000077618 -0.000056146 0.000051394 -0.000029350 0.000002083 -0.000008543 0.000026371 0.000012246 -0.000002650 0.000118881 -0.000003158 -0.000016766 -0.000067271 0.000082457 -0.000161386 -0.000035983 0.000001017 0.000015212 0.000029620 -0.000002204 -0.000014714 -0.000007554 0.000004512 0.000013280 0.000009802 0.000008768 -0.000008242 -0.000009557 -0.000007102 0.000003121 -0.000002923 -0.000000753 -0.000003691 0.000000236 0.000003654 -0.000001702 -0.000000306 0.000002875 0.000001646 -0.000001616 -0.000020459 0.000004251 0.000004979 -0.000010544 0.000004591 0.000001127 0.000001499 0.000004240 -0.000000165 -0.000015574 -0.000007607 -0.000001381 -0.000009030 -0.000002772 -0.000003239 0.000000179 -0.000006853 240.13139999999987 AuxInfo=1/0/N:17,18,15,16,11,12,9,10,13,14,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1,17.1,18.1/rA:28O1O1O1O1NNN2N2C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;s9;s9;s10;s1s5s9;s2s6s10;s11;s12s15;s5;s6;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000077459 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H10N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.13139999999987 0 1 AuxInfo=1/0/N:17,18,15,16,11,12,9,10,13,14,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1,17.1,18.1/rA:28O1O1O1O1NNN2N2C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;s9;s9;s10;s1s5s9;s2s6s10;s11;s12s15;s5;s6;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7256.inp" -scrdir="/scratch/" chk=000077459-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 000077459 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 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 0 0 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 (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| 0.000151 0.000048 0.030155 0.008484 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.870753e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1294.3452034958 200 472 200 65 65 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 28 28 28 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 0 240.13139999999987 AuxInfo=1/0/N:17,18,15,16,11,12,9,10,13,14,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1,17.1,18.1/rA:28O1O1O1O1NNN2N2C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;s9;s9;s10;s1s5s9;s2s6s10;s11;s12s15;s5;s6;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.036484 0.000000 4.563317 5.209983 0.000000 5.216583 4.563361 9.066729 0.000000 2.324482 3.735909 2.246862 7.120712 0.000000 3.740095 2.324474 7.117705 2.246842 5.314657 0.000000 3.587884 4.225883 1.272405 7.859189 1.423628 5.967331 0.000000 4.231145 3.587954 7.858795 1.272401 5.969463 1.423642 6.634673 0.000000 2.421316 2.991521 4.091046 5.262832 2.523439 3.707345 2.821177 4.008682 0.000000 2.992317 2.421248 5.260799 4.091226 3.706531 2.523434 4.006955 2.821400 1.426375 0.000000 3.548072 4.331606 4.135462 6.214294 3.107875 4.920095 2.964201 4.971273 1.414622 2.454745 0.000000 4.332187 3.548660 6.212602 4.133217 4.919552 3.106827 4.969880 2.962329 2.454759 1.414645 2.821730 0.000000 1.260136 2.938484 3.551177 5.729580 1.431255 4.054325 2.442488 4.580452 1.503755 2.522246 2.540549 3.818043 0.000000 2.939790 1.260162 5.725438 3.551202 4.052309 1.431267 4.577139 2.442532 2.522035 1.503686 3.817866 2.540672 2.900488 0.000000 4.730092 5.047955 5.303963 6.232788 4.490418 5.237240 4.185111 5.044830 2.453070 2.833920 1.411171 2.444406 3.831475 4.329759 0.000000 5.048010 4.730525 6.232717 5.302171 5.237355 4.489621 5.044693 4.183781 2.833927 2.453081 2.444420 1.411161 4.329824 3.831535 1.411840 0.000000 2.821412 4.570827 2.671830 7.957521 1.475175 6.190662 2.519478 6.913959 3.893998 4.985099 4.506021 6.280417 2.534227 5.061797 5.909782 6.670412 0.000000 4.575573 2.821364 7.953262 2.671796 6.190280 1.475191 6.911013 2.519492 4.985823 3.893947 6.280883 4.505017 5.063888 2.534249 6.670200 5.908909 6.844877 0.000000 3.803887 5.049984 3.628330 7.153576 2.890445 5.842024 2.642421 5.926530 2.175711 3.446147 1.093244 3.914862 2.757747 4.693859 2.171612 3.433140 4.150207 7.153440 0.000000 5.050843 3.804907 7.151010 3.623635 5.841163 2.888513 5.924528 2.638476 3.446161 2.175737 3.914858 1.093240 4.694085 2.758003 3.433120 2.171591 7.152616 4.148409 5.008030 0.000000 5.641008 6.113187 5.710538 7.188107 5.189126 6.313608 4.730602 6.040898 3.441938 3.928601 2.173440 3.438120 4.708623 5.423844 1.094705 2.179307 6.563889 7.753834 2.496614 4.339235 0.000000 6.113243 5.641677 7.188041 5.707508 6.313731 5.187948 6.040763 4.728408 3.928608 3.441953 3.438134 2.173432 5.423908 4.708738 2.179310 1.094705 7.754067 6.562587 4.339258 2.496591 2.515169 0.000000 2.320958 4.497258 3.742916 7.450061 2.088602 5.840607 3.402459 6.512196 4.052174 4.993273 4.839848 6.347501 2.558743 4.904165 6.227051 6.871824 1.098640 6.405303 4.604195 7.152821 6.955474 7.964265 0.000000 3.527825 4.618745 2.641177 8.432904 2.119775 6.508896 2.796096 7.409542 4.518520 5.474218 5.216919 6.784439 3.230992 5.353677 6.581527 7.259972 1.103308 6.993230 4.929615 7.588951 7.263073 8.334548 1.807805 0.000000 3.631254 5.604611 2.676747 8.824796 2.121824 7.150146 2.833912 7.764480 4.510851 5.748260 4.830317 6.959122 3.276509 6.010568 6.226055 7.163535 1.103052 7.880856 4.235041 7.902957 6.725527 8.221359 1.814153 1.787666 0.000000 4.500662 2.320892 7.443969 3.742891 5.838603 2.088632 6.507832 3.402490 4.993415 4.052068 6.347489 4.839400 4.905140 2.558786 6.871560 6.226590 6.403171 1.098637 7.152929 4.603540 7.963975 6.954863 6.037161 6.391727 7.481712 0.000000 4.624957 3.527944 8.431422 2.641362 6.510770 2.119795 7.408969 2.796141 5.475968 4.518839 6.785952 5.215826 5.357286 3.231040 7.260391 6.580773 6.995878 1.103308 7.591130 4.927198 8.334998 7.261618 6.396407 7.198380 8.009081 1.807784 0.000000 5.609179 3.631069 8.818843 2.676463 7.148875 2.121820 7.760138 2.833861 5.748449 4.510475 6.958964 4.828947 6.012156 3.276504 7.162701 6.224645 7.880055 1.103051 7.903104 4.232948 8.220443 6.723654 7.483409 8.005342 8.914982 1.814169 1.787659 0.000000 C10H10N4O4 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 0 240.13139999999987 AuxInfo=1/0/N:17,18,15,16,11,12,9,10,13,14,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1,17.1,18.1/rA:28O1O1O1O1NNN2N2C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;s9;s9;s10;s1s5s9;s2s6s10;s11;s12s15;s5;s6;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6568799 0.2902774 0.2279995 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= 8256 NPrTT= 43186 LenC2= 7372 LenP2D= 24415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.85D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -905.241966871051 -903.765057407429 1.476909463621 -904.023886972239 -0.258829564809 -901.680928761306 2.342958210933 -905.582634786981 -3.901706025675 -905.584445708954 -0.001810921973 -905.707424123434 -0.122978414480 -905.722872517042 -0.015448393608 -905.725297314039 -0.002424796997 -905.725400513222 -0.000103199182 -905.725429054998 -0.000028541777 -905.725430806294 -0.000001751296 -905.725619587819 -0.000188781525 -905.725614326673 0.000005261146 -905.725620107901 -0.000005781228 -905.725620163453 -0.000000055551 -905.725620215606 -0.000000052153 -905.725620224157 -0.000000008551 -905.725620224828 -0.000000000671 -905.725620224938 -0.000000000110 -905.725620224970 -0.000000000033 -905.725620224979 -0.000000000009 -905.725620224949 0.000000000030 -905.725620224992 -0.000000000042 -905.725620225 24 9.018155369576e+02 -4.706551484193e+03 1.604665123515e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083716. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.01D-14 1.15D-09 XBig12= 5.51D+02 1.23D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.01D-14 1.15D-09 XBig12= 3.95D+02 5.32D+00. 84 vectors produced by pass 2 Test12= 1.01D-14 1.15D-09 XBig12= 1.65D+00 1.33D-01. 84 vectors produced by pass 3 Test12= 1.01D-14 1.15D-09 XBig12= 1.15D-03 3.01D-03. 72 vectors produced by pass 4 Test12= 1.01D-14 1.15D-09 XBig12= 2.88D-07 4.43D-05. 15 vectors produced by pass 5 Test12= 1.01D-14 1.15D-09 XBig12= 2.69D-11 5.36D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.15D-09 XBig12= 4.62D-15 8.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 426 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.987 0.019 170.794 11.932 -0.011 99.925 438.687 0.147 345.534 85.715 -0.065 225.372 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1775.900S Fri Jun 9 17:42:40 2017 -18.81659 -18.81656 -18.78213 -18.78213 -14.14108 -14.14106 -14.09689 -14.09686 -10.04592 -10.04589 -9.95617 -9.95590 -9.94756 -9.94754 -9.93886 -9.93884 -9.93610 -9.93579 -1.07867 -1.07860 -0.99753 -0.99044 -0.89329 -0.89322 -0.81462 -0.73008 -0.72536 -0.69695 -0.69666 -0.65515 -0.64377 -0.59099 -0.58998 -0.53490 -0.50533 -0.49417 -0.48676 -0.46704 -0.46332 -0.46152 -0.45639 -0.44022 -0.43046 -0.41537 -0.39868 -0.39710 -0.38637 -0.38516 -0.38119 -0.37971 -0.37334 -0.37314 -0.35692 -0.35632 -0.35194 -0.33913 -0.33507 -0.26936 -0.26723 -0.26497 -0.26236 -0.24811 -0.23967 -0.21485 -0.21355 -0.13809 -0.13752 -0.09876 -0.07830 -0.04214 -0.02697 0.05571 0.06899 0.06932 0.07523 0.08354 0.08978 0.09931 0.10488 0.11168 0.12658 0.12966 0.13182 0.13753 0.15503 0.15671 0.16824 0.17985 0.18656 0.19282 0.19459 0.20257 0.20983 0.21131 0.22770 0.23351 0.24502 0.24507 0.25138 0.26245 0.27163 0.28250 0.29813 0.30669 0.30915 0.32090 0.33744 0.33892 0.35162 0.35197 0.36520 0.36695 0.36698 0.38072 0.39219 0.40537 0.42393 0.42683 0.43352 0.44414 0.45291 0.45823 0.46448 0.47297 0.47570 0.50520 0.51066 0.53932 0.54703 0.55949 0.57616 0.58846 0.59336 0.59710 0.59822 0.61226 0.62920 0.63081 0.63873 0.66760 0.67177 0.69457 0.72240 0.73620 0.74629 0.75349 0.76656 0.78454 0.83131 0.84166 0.84826 0.86348 0.87246 0.89215 0.92264 0.93008 0.94659 0.95468 0.96199 0.99118 0.99373 1.01772 1.02625 1.06596 1.07459 1.08765 1.10373 1.14021 1.14969 1.16766 1.19086 1.20024 1.20941 1.25409 1.28296 1.37801 1.40601 1.47961 1.59175 1.62480 1.67327 1.71384 22.26396 22.46764 22.52364 22.52521 22.53789 22.55486 22.56458 22.64883 22.68285 22.76162 31.27730 31.28555 31.42612 31.44738 41.45555 41.46260 41.52366 41.53253 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 O O O O N N N N C C C C C C C C C C H H H H H H H H H H -0.221929 -0.222041 -0.215061 -0.215044 -0.159324 -0.159503 0.094677 0.094563 0.207814 0.207383 -0.321848 -0.321625 0.187876 0.188058 -0.235953 -0.236121 -0.623639 -0.623656 0.251670 0.251695 0.242216 0.242223 0.274697 0.264002 0.255077 0.274717 0.263977 0.255097 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 17 18 O O O O N N N N C C C C C C C C C C -0.221929 -0.222041 -0.215061 -0.215044 -0.159324 -0.159503 0.094677 0.094563 0.207814 0.207383 -0.070178 -0.069929 0.187876 0.188058 0.006263 0.006102 0.170137 0.170134 0.00000 -4.76752109e-04 4.42481649e-01 -1.11201800e-04 2.06987257e+02 1.88462296e-02 1.70793529e+02 1.19316719e+01 -1.10256496e-02 9.99249393e+01 -7.3772 -4.7605 -1.9584 -0.0006 -0.0006 -0.0003 11.0601 49.0742 55.3544 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9074 49.0740 55.3438 66.6546 75.3312 111.0657 117.7814 118.2019 158.1962 159.8741 175.5047 209.0251 236.0625 268.2481 310.2116 317.4815 333.4110 349.3747 374.1562 374.7560 390.2080 400.9945 454.5098 468.8113 560.1709 572.8673 641.3886 684.4053 689.0101 707.3634 766.9255 771.9201 777.7334 780.8779 856.5114 868.0151 879.7959 938.5434 939.3046 955.7053 994.3719 1044.3295 1102.0184 1113.6937 1113.7626 1138.1955 1142.5069 1184.1249 1192.6142 1214.9833 1285.1819 1310.3099 1316.5420 1370.5251 1371.8577 1375.6314 1411.8517 1412.4615 1428.8829 1461.8937 1461.9712 1468.2407 1468.8772 1477.7740 1576.3355 1583.6336 1599.6675 1602.0088 3010.1733 3010.2188 3097.5239 3097.5623 3142.9557 3150.6586 3150.7010 3157.3673 3171.0514 3180.2017 11.7349 5.8278 4.1412 4.0720 6.0122 2.2912 1.6037 1.1084 4.8815 12.9993 6.5799 6.6334 7.7287 6.2893 4.7890 3.8362 4.7130 4.9471 7.1164 5.2461 6.9645 4.0230 7.6374 7.3555 6.0856 5.6092 5.7342 5.6291 8.0013 4.1393 6.1094 3.4077 1.9461 4.5239 3.6813 3.2791 1.4582 4.5096 5.1189 1.5242 1.3499 2.5065 3.2618 1.3412 1.3398 2.6101 1.9795 1.0758 2.5713 2.6152 1.4665 5.3586 4.5455 7.9630 8.2125 11.1118 1.2636 1.2438 2.0969 1.0490 1.0596 1.1252 1.0779 2.3353 7.0388 10.4363 10.5439 6.4247 1.0333 1.0333 1.1011 1.1010 1.0863 1.1014 1.1014 1.0908 1.0948 1.1003 0.0008 0.0083 0.0075 0.0107 0.0201 0.0167 0.0131 0.0091 0.0720 0.1958 0.1194 0.1708 0.2538 0.2666 0.2715 0.2278 0.3087 0.3558 0.5870 0.4341 0.6248 0.3811 0.9296 0.9525 1.1251 1.0846 1.3898 1.5535 2.2380 1.2203 2.1172 1.1963 0.6935 1.6253 1.5912 1.4557 0.6650 2.3404 2.6610 0.8202 0.7864 1.6106 2.3339 0.9801 0.9792 1.9923 1.5224 0.8887 2.1548 2.2745 1.4271 5.4207 4.6419 8.8125 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