Gaussian 09 GINC-KIMIK2033 CBGUSER 000069193 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.14859999999993 0 1 AuxInfo=1/0/N:10,16,14,15,9,6,12,13,8,5,3,7,4,11,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:28OO1C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s3s4;s3;;s4;s6s8;s3;s1s2s7;s7;s7;s12;s13;s14s15;s5;s6;s8;s9;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31879.inp" -scrdir="/scratch/" chk=000069193.chk nprocshared=4 mem=7GB #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 000069193 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 3 3 3 4 4 5 6 6 7 7 7 8 8 9 10 10 10 12 12 13 13 14 14 15 15 16 4 11 11 5 6 10 5 8 17 9 18 11 12 13 9 19 20 21 22 23 14 24 15 25 16 26 16 27 28 1.3976 1.3933 1.2392 1.3949 1.3949 1.4913 1.3768 1.377 1.0862 1.3949 1.0867 1.4542 1.3949 1.3948 1.3949 1.0853 1.086 1.0954 1.0945 1.0953 1.3948 1.087 1.3949 1.0869 1.3948 1.086 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 6 1 1 5 3 3 4 3 3 9 11 11 12 4 4 9 6 6 8 3 3 3 21 21 22 1 1 2 7 7 14 7 7 15 12 12 16 13 13 16 14 14 15 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 6 10 10 5 8 8 4 17 17 9 18 18 12 13 13 9 19 19 8 20 20 21 22 23 22 23 23 2 7 7 14 24 24 15 25 25 16 26 26 16 27 27 15 28 28 114.1676 120.0081 120.0106 119.9813 118.697 118.662 122.641 118.6766 120.705 120.6182 119.9968 120.7018 119.3014 120.0106 119.9964 119.9931 118.6818 121.3012 120.0169 119.9958 120.0157 119.9885 111.149 110.0711 111.1444 108.6822 106.9891 108.7039 124.5654 111.0423 124.3907 120.0064 120.9382 119.0551 120.0061 121.6788 118.3101 119.9955 120.0156 119.9889 119.9961 120.0237 119.9798 120.0028 119.9988 119.9984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 11 11 4 4 6 6 10 10 5 5 10 10 5 5 5 6 6 6 1 1 8 8 1 1 5 5 3 3 18 18 12 12 13 13 11 11 13 13 11 11 12 12 4 4 19 19 7 7 24 24 7 7 25 25 12 12 26 26 13 13 27 27 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 11 11 5 5 5 5 6 6 6 6 10 10 10 10 10 10 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 8 2 7 4 17 4 17 9 18 9 18 21 22 23 21 22 23 3 17 3 17 9 19 9 19 8 20 8 20 1 2 1 2 14 24 14 24 15 25 15 25 6 20 6 20 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 28 90.0286 -89.9973 0.4346 -179.9974 -0.0137 179.8379 -179.9884 -0.1368 0.0089 -179.8744 179.9836 0.1003 -30.2084 90.2562 -149.2551 149.8169 -89.7186 30.7702 179.9806 0.1288 0.0076 -179.8442 -179.9695 -0.0304 0.0035 179.9426 0.0024 -179.9652 179.8873 -0.0803 -149.5732 29.9957 30.4475 -149.9836 -179.9902 0.198 -0.0109 -179.8227 179.9913 0.8159 0.012 -179.1635 -0.0085 179.9591 -179.9484 0.0192 0.0134 -179.9721 179.8288 -0.1567 -0.0156 -179.8128 179.1873 -0.6099 -0.0171 179.9617 179.9684 -0.0528 0.0182 -179.9606 179.8155 -0.1632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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= 7260 NPrTT= 37500 LenC2= 6467 LenP2D= 21496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.44D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00194 0.00448 0.01471 0.01659 0.01894 0.01948 0.02095 0.02139 0.02156 0.02157 0.02158 0.02161 0.02164 0.02185 0.02193 0.02219 0.02271 0.02300 0.02313 0.02404 0.03014 0.06266 0.07015 0.07237 0.12998 0.15217 0.15725 0.15959 0.15989 0.16005 0.16007 0.16012 0.16038 0.16059 0.16081 0.16324 0.21329 0.21549 0.21998 0.22189 0.22876 0.23348 0.24115 0.24396 0.25188 0.26256 0.28362 0.33353 0.34192 0.34260 0.34295 0.34916 0.35178 0.35195 0.35265 0.35268 0.35277 0.35303 0.35311 0.35435 0.35943 0.39286 0.42054 0.42199 0.42607 0.43187 0.44445 0.45837 0.46342 0.46477 0.46642 0.46824 0.47807 0.49112 0.50660 0.70177 0.88490 RFO step: Lambda=-1.45868160D-07. 1 2 0.00093989 0.00000061 0.00000087 0.00000068 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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.70164 2.66104 2.36905 2.68480 2.67628 2.87160 2.66956 2.67179 2.06188 2.67408 2.07126 2.81931 2.68375 2.68291 2.66075 2.06716 2.06995 2.08805 2.09162 2.08529 2.66307 2.06921 2.66570 2.06538 2.67524 2.06968 2.67455 2.06991 2.07074 2.19229 2.08421 2.08641 2.11251 2.19328 1.96858 2.12132 2.08115 2.10295 2.09908 2.10394 2.08685 2.09239 2.05121 2.14049 2.09149 2.07504 2.08195 2.12618 2.10070 2.09525 2.08724 1.94381 1.93738 1.94578 1.86847 1.88646 1.87869 2.17299 1.93103 2.17917 2.09589 2.06963 2.11766 2.09179 2.08191 2.10948 2.09475 2.09277 2.09566 2.09806 2.09123 2.09389 2.09438 2.09446 2.09434 -0.00319 -3.14093 -0.00434 3.13685 0.00390 -3.13747 -3.12642 0.01539 -0.00447 3.13702 3.12568 -0.01601 -0.82622 1.25394 -2.93487 2.32683 -1.87620 0.21817 -3.13879 0.00258 -0.00137 3.14000 3.13725 -0.00149 -0.00067 -3.13941 0.00244 3.14093 -3.13905 -0.00056 -3.14139 -0.00019 -0.00053 3.14067 3.14074 -0.00049 -0.00015 -3.14137 -3.14063 0.00082 0.00022 -3.14152 0.00015 -3.13836 3.13881 0.00030 0.00006 -3.14148 3.14127 -0.00026 -0.00020 3.14141 3.14154 -0.00004 -0.00003 3.14149 3.14150 -0.00016 0.00011 -3.14142 -3.14150 0.00016 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -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 -0.00001 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 0.00001 -0.00001 0.00000 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 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00017 0.00006 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00001 0.00003 -0.00005 0.00003 -0.00004 0.00001 -0.00002 0.00004 -0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00004 0.00003 -0.00008 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00186 -0.00167 0.00022 0.00024 0.00001 -0.00017 -0.00003 -0.00020 0.00011 0.00007 0.00016 0.00012 -0.00031 -0.00029 -0.00029 -0.00035 -0.00033 -0.00033 0.00008 0.00025 -0.00013 0.00004 -0.00006 -0.00011 0.00013 0.00008 -0.00011 -0.00010 -0.00007 -0.00006 -0.00079 -0.00077 -0.00081 -0.00080 -0.00003 0.00001 -0.00001 0.00003 0.00005 -0.00001 0.00003 -0.00003 -0.00001 -0.00002 0.00005 0.00003 -0.00001 0.00000 -0.00005 -0.00004 -0.00003 -0.00006 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00004 0.00005 -0.00003 0.00018 -0.00005 -0.00005 0.00004 -0.00003 0.00004 -0.00005 -0.00003 -0.00007 0.00002 -0.00003 0.00001 -0.00001 0.00007 0.00000 0.00000 0.00005 -0.00008 0.00007 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00012 -0.00001 0.00012 -0.00011 -0.00006 0.00008 -0.00002 0.00003 -0.00009 0.00006 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00003 0.00001 -0.00009 -0.00004 0.00008 0.00020 -0.00017 0.00002 -0.00004 -0.00004 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00088 0.00064 -0.00014 -0.00014 -0.00018 -0.00017 -0.00052 -0.00051 0.00009 0.00008 0.00045 0.00043 -0.00118 -0.00101 -0.00096 -0.00153 -0.00136 -0.00131 -0.00006 -0.00007 0.00019 0.00018 0.00011 0.00002 -0.00011 -0.00020 -0.00001 0.00014 0.00000 0.00015 0.00082 0.00082 0.00085 0.00085 0.00003 -0.00001 0.00001 -0.00004 -0.00004 0.00005 -0.00001 0.00008 0.00002 -0.00013 0.00011 -0.00004 -0.00001 -0.00005 0.00004 0.00000 0.00001 0.00003 -0.00007 -0.00006 0.00001 0.00002 0.00005 0.00007 -0.00002 -0.00003 -0.00003 -0.00004 0.00001 0.00000 0.00001 -0.00006 0.00005 -0.00003 0.00007 -0.00005 -0.00003 -0.00008 0.00002 0.00000 0.00001 -0.00001 0.00007 0.00000 0.00000 0.00006 -0.00010 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00016 -0.00016 -0.00003 0.00003 -0.00001 0.00000 -0.00005 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00008 -0.00006 0.00007 0.00022 -0.00019 0.00004 0.00001 -0.00001 0.00000 0.00000 -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 -0.00099 -0.00103 0.00008 0.00010 -0.00017 -0.00033 -0.00056 -0.00072 0.00021 0.00015 0.00060 0.00054 -0.00149 -0.00130 -0.00124 -0.00189 -0.00170 -0.00164 0.00002 0.00018 0.00006 0.00022 0.00005 -0.00009 0.00002 -0.00013 -0.00013 0.00004 -0.00007 0.00009 0.00003 0.00005 0.00004 0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00004 0.00002 0.00004 0.00002 -0.00015 0.00016 0.00000 -0.00002 -0.00005 -0.00001 -0.00004 -0.00001 -0.00003 -0.00004 -0.00006 0.00002 0.00003 0.00006 0.00006 -0.00001 -0.00001 0.00001 0.00001 2.70165 2.66105 2.36905 2.68473 2.67633 2.87158 2.66963 2.67174 2.06184 2.67399 2.07128 2.81931 2.68375 2.68290 2.66082 2.06716 2.06995 2.08811 2.09152 2.08537 2.66307 2.06921 2.66570 2.06538 2.67524 2.06968 2.67455 2.06991 2.07074 2.19228 2.08422 2.08657 2.11235 2.19326 1.96861 2.12131 2.08116 2.10290 2.09912 2.10394 2.08686 2.09239 2.05121 2.14048 2.09149 2.07503 2.08196 2.12619 2.10071 2.09524 2.08723 1.94374 1.93732 1.94585 1.86869 1.88626 1.87873 2.17300 1.93102 2.17916 2.09589 2.06963 2.11767 2.09179 2.08192 2.10948 2.09475 2.09277 2.09566 2.09806 2.09123 2.09389 2.09439 2.09446 2.09434 -0.00418 3.14123 -0.00426 3.13695 0.00373 -3.13780 -3.12698 0.01467 -0.00426 3.13717 3.12629 -0.01547 -0.82771 1.25264 -2.93612 2.32494 -1.87789 0.21653 -3.13877 0.00276 -0.00130 3.14022 3.13730 -0.00157 -0.00066 -3.13953 0.00231 3.14096 -3.13912 -0.00047 -3.14136 -0.00015 -0.00049 3.14072 3.14074 -0.00049 -0.00015 -3.14138 -3.14062 0.00086 0.00024 -3.14148 0.00016 -3.13850 3.13897 0.00030 0.00004 -3.14153 3.14126 -0.00031 -0.00021 3.14138 3.14150 -0.00009 -0.00001 3.14152 3.14155 -0.00010 0.00010 -3.14143 -3.14149 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.005196 0.000940 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.465613e-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 R29 1 1 2 3 3 3 4 4 5 6 6 7 7 7 8 8 9 10 10 10 12 12 13 13 14 14 15 15 16 4 11 11 5 6 10 5 8 17 9 18 11 12 13 9 19 20 21 22 23 14 24 15 25 16 26 16 27 28 1.4296 1.4082 1.2536 1.4207 1.4162 1.5196 1.4127 1.4139 1.0911 1.4151 1.0961 1.4919 1.4202 1.4197 1.408 1.0939 1.0954 1.1049 1.1068 1.1035 1.4092 1.095 1.4106 1.093 1.4157 1.0952 1.4153 1.0953 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 5 6 1 1 5 3 3 4 3 3 9 11 11 12 4 4 9 6 6 8 3 3 3 21 21 22 1 1 2 7 7 14 7 7 15 12 12 16 13 13 16 14 14 15 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 6 10 10 5 8 8 4 17 17 9 18 18 12 13 13 9 19 19 8 20 20 21 22 23 22 23 23 2 7 7 14 24 24 15 25 25 16 26 26 16 27 27 15 28 28 125.609 119.4165 119.5426 121.0377 125.6659 112.7912 121.5426 119.2414 120.49 120.2686 120.5469 119.568 119.8851 117.5257 122.6409 119.8333 118.8913 119.2872 121.8214 120.361 120.049 119.5898 111.3723 111.0037 111.485 107.0554 108.086 107.6409 124.5031 110.6399 124.857 120.0858 118.5813 121.3329 119.8507 119.2848 120.8645 120.0206 119.9067 120.0727 120.2102 119.8187 119.9711 119.9994 120.0039 119.9968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 11 11 4 4 6 6 10 10 5 5 10 10 5 5 5 6 6 6 1 1 8 8 1 1 5 5 3 3 18 18 12 12 13 13 11 11 13 13 11 11 12 12 4 4 19 19 7 7 24 24 7 7 25 25 12 12 26 26 13 13 27 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 11 11 5 5 5 5 6 6 6 6 10 10 10 10 10 10 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 9 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:10,16,14,15,9,6,12,13,8,5,3,7,4,11,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:28OO1C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s3s4;s3;;s4;s6s8;s3;s1s2s7;s7;s7;s12;s13;s14s15;s5;s6;s8;s9;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331512 0.000000 3.658446 4.282646 0.000000 1.397552 2.680622 2.384195 0.000000 2.386754 3.294614 1.394876 1.376800 0.000000 4.150711 4.697393 1.394871 2.753159 2.416090 0.000000 2.347499 2.384550 5.732917 3.621714 4.419913 6.287356 0.000000 2.386490 3.288289 2.789607 1.376995 2.415954 2.415983 4.419332 0.000000 3.658408 4.278025 2.415939 2.384478 2.789841 1.394860 5.732625 1.394936 0.000000 4.886779 5.362191 1.491312 3.754281 2.500111 2.499738 6.810554 4.280919 3.781551 0.000000 1.393253 1.239227 4.389511 2.342788 3.160353 4.889536 1.454187 3.159772 4.389281 5.533351 0.000000 3.590634 2.915171 6.850655 4.754443 5.612358 7.291684 1.394947 5.341846 6.631034 7.947009 2.467731 0.000000 2.733784 3.574197 6.145391 4.106949 4.759353 6.841125 1.394773 5.060126 6.381269 7.117229 2.467406 2.415884 0.000000 4.715566 4.289423 8.117537 5.986781 6.824670 8.606640 2.416095 6.603982 7.933055 9.175837 3.746735 1.394829 2.789737 0.000000 4.100874 4.761942 7.531832 5.486674 6.142365 8.228395 2.415969 6.378246 7.725499 8.467327 3.746517 2.789660 1.394862 2.416020 0.000000 4.919221 5.048521 8.413824 6.292128 7.049162 9.019038 2.789754 7.048843 8.413679 9.405606 4.243942 2.415854 2.415974 1.394822 1.394918 0.000000 2.617316 3.480705 2.161629 2.144433 1.086155 3.405042 4.295742 3.395473 3.875936 2.718988 3.242803 5.543376 4.439723 6.652946 5.765705 6.746710 0.000000 5.237327 5.667399 2.162028 3.839783 3.405516 1.086682 7.357501 3.396023 2.147128 2.718527 5.945955 8.330440 7.924906 9.660652 9.313219 10.099406 4.310940 0.000000 2.628241 3.477321 3.874925 2.151024 3.399314 3.399610 4.306574 1.085318 2.153714 5.366236 3.252362 5.058075 5.007548 6.256883 6.216105 6.758481 4.289610 4.290513 0.000000 4.536959 5.040936 3.400190 3.371868 3.875831 2.154190 6.500687 2.153968 1.085990 4.652335 5.204454 7.282466 7.208386 8.573716 8.510888 9.121929 4.961920 2.469950 2.480679 0.000000 4.923361 5.178037 2.145361 4.004579 2.654769 3.363349 6.574708 4.786607 4.524055 1.095366 5.387448 7.685997 6.849886 8.866540 8.152398 9.072367 2.469769 3.702484 5.851549 5.468273 0.000000 5.320069 6.159970 2.131279 4.240452 3.017303 3.013051 7.350680 4.768540 4.263460 1.094528 6.154129 8.575990 7.479148 9.745049 8.795191 9.842209 3.138703 3.131696 5.832860 5.091016 1.779293 0.000000 5.713144 5.910900 2.145230 4.491813 3.361657 2.656407 7.600899 4.786230 4.026141 1.095269 6.256453 8.650075 8.032076 9.930393 9.396967 10.264080 3.699873 2.473091 5.851253 4.725735 1.760832 1.779456 0.000000 3.961892 2.699071 6.897363 4.905124 5.786738 7.208934 2.164805 5.308844 6.501833 8.020498 2.700951 1.086953 3.407152 2.144672 3.876504 3.394439 5.844669 8.193827 4.984777 7.064310 7.790069 8.751369 8.607934 0.000000 2.470635 3.873996 5.597539 3.732788 4.216516 6.386410 2.172321 4.809532 6.056890 6.488743 2.713314 3.411870 1.086895 3.876234 2.136575 3.389241 3.811556 7.455417 4.913429 6.946344 6.247862 6.725327 7.470672 4.322842 0.000000 5.673944 4.979949 9.003141 6.887573 7.752496 9.428841 3.400373 7.404924 8.705815 10.073040 4.619881 2.154208 3.875785 1.086048 3.400129 2.153918 7.617789 10.460540 6.988309 9.279400 9.755376 10.694484 10.774992 2.466009 4.962247 0.000000 4.749909 5.692480 8.047121 6.102536 6.660805 8.808341 3.400328 7.045272 8.368203 8.901016 4.619715 3.875749 2.154362 3.400093 1.086093 2.153945 6.199110 9.884757 6.924751 9.177148 8.575458 9.113031 9.887250 4.962584 2.453828 4.296824 0.000000 5.973657 6.116037 9.474546 7.355817 8.101840 10.091172 3.875867 8.101719 9.474557 10.443022 5.330054 3.400111 3.400219 2.154078 2.154159 1.086113 7.762936 11.173329 7.775078 10.166854 10.086124 10.851468 11.317340 4.288755 4.281502 2.480701 2.480665 0.000000 1.6106768 0.2387812 0.2288592 -9.91519 -9.91474 -9.91392 -9.91386 -9.91258 -9.91217 -9.90521 -9.90203 -9.90140 -9.89894 -9.88774 -1.03058 -0.94819 -0.80211 -0.79264 -0.72198 -0.70702 -0.69192 -0.68326 -0.62978 -0.61061 -0.56582 -0.55388 -0.54718 -0.50833 -0.49087 -0.45563 -0.44267 -0.43941 -0.42279 -0.41183 -0.40104 -0.39561 -0.38764 -0.38235 -0.37802 -0.37134 -0.35683 -0.34526 -0.33514 -0.32349 -0.31912 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22.48391 22.52708 22.55050 22.55990 22.59067 22.63513 22.67057 22.67481 22.68340 22.69415 22.79013 22.80662 41.54847 41.56158 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81199 -18.75937 -10.02783 -9.95898 -9.92343 -9.91519 -9.91474 -9.91392 -9.91386 -9.91258 -9.91217 -9.90521 -9.90203 -9.90140 -9.89894 -9.88774 -1.03058 -0.94819 -0.80211 -0.79264 -0.72198 -0.70702 -0.69192 -0.68326 -0.62978 -0.61061 -0.56582 -0.55388 -0.54718 -0.50833 -0.49087 -0.45563 -0.44267 -0.43941 -0.42279 -0.41183 -0.40104 -0.39561 -0.38764 -0.38235 -0.37802 -0.37134 -0.35683 -0.34526 -0.33514 -0.32349 -0.31912 -0.31433 -0.30942 -0.30487 -0.26504 -0.24580 -0.23996 -0.22941 -0.22532 -0.21879 -0.08088 -0.04489 -0.03650 -0.03114 -0.00127 0.07993 0.08911 0.09823 0.10206 0.10672 0.11752 0.12775 0.13567 0.13711 0.14827 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13229 0.85933 0.94332 0.90792 1.02674 1.26072 1.17156 0.19670 0.45655 0.35093 1.13252 0.85914 0.97629 0.85626 1.28861 1.01991 1.07394 0.39445 0.33736 0.26782 1.17437 0.81400 0.76192 0.34432 0.91715 0.89655 0.78664 -0.20417 -0.11881 0.12797 1.17435 0.81389 0.77718 0.26765 0.75575 0.95562 0.86604 -0.07206 -0.11160 0.12869 1.17429 0.81397 0.75026 0.53293 0.92875 0.91616 0.81641 0.12993 0.23739 0.23089 1.17434 0.81404 0.75155 0.54267 0.93780 0.89670 0.80405 0.20532 0.07908 0.22086 1.17426 0.81386 0.75804 0.41021 0.90610 0.89306 0.85481 -0.09240 -0.07332 0.07256 1.17430 0.81405 0.75164 0.52735 0.93306 0.90478 0.81719 0.08987 0.14716 0.22827 1.17438 0.81411 0.75743 0.50198 0.91920 0.91635 0.78772 -0.01882 0.13854 0.19993 1.17415 0.81430 0.72562 0.71879 0.92334 0.91260 0.92122 0.21358 0.19835 0.21211 1.17455 0.81380 0.80562 0.23832 0.91434 0.75934 0.80652 0.10741 0.17304 0.10042 1.17436 0.81398 0.75554 0.54184 0.92711 0.88679 0.81289 0.04935 0.20447 0.20189 1.17436 0.81398 0.75583 0.54422 0.94648 0.87938 0.80181 0.09481 0.16034 0.17539 1.17438 0.81412 0.75666 0.50596 0.93485 0.87563 0.81712 0.05449 0.11850 0.17327 1.17438 0.81411 0.75639 0.50412 0.92443 0.88243 0.82045 -0.03311 0.17157 0.21234 1.17440 0.81412 0.75993 0.50763 0.94962 0.86221 0.80596 0.14569 0.06062 0.14793 0.51655 0.22720 0.52016 0.23876 0.51610 0.23132 0.52032 0.24676 0.51380 0.25786 0.51183 0.24999 0.51353 0.25939 0.51579 0.21595 0.51642 0.21910 0.51962 0.24167 0.51985 0.24301 0.51993 0.24177 -0.4398 -1.0302 -1.2374 1.6691 -69.2884 -84.9963 -98.5443 -0.6633 1.2379 -1.6514 14.9879 -0.7199 -14.2680 -0.6633 1.2379 -1.6514 -33.7174 8.9742 -5.3156 -0.5824 4.8193 4.8910 -6.7281 -1.2416 -8.2149 -23.8969 -4783.0643 -635.5612 -406.7784 40.4792 25.6993 38.2366 4.9298 -12.3020 3.6867 -962.3257 -1017.6481 -161.1408 42.2739 -16.2878 9.2471 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 0 200.14859999999993 AuxInfo=1/0/N:10,16,14,15,9,6,12,13,8,5,3,7,4,11,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:28OO1C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s3s4;s3;;s4;s6s8;s3;s1s2s7;s7;s7;s12;s13;s14s15;s5;s6;s8;s9;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356801 0.000000 3.796143 4.272512 0.000000 1.429646 2.953537 2.444369 0.000000 2.528760 2.896285 1.420733 1.412669 0.000000 4.230046 5.313307 1.416225 2.806397 2.449624 0.000000 2.385332 2.436254 5.930729 3.768164 4.531151 6.567956 0.000000 2.368304 4.333256 2.846526 1.413851 2.466641 2.449287 4.713897 0.000000 3.676691 5.336984 2.458694 2.430039 2.833288 1.415061 6.057115 1.408009 0.000000 5.068898 4.952203 1.519587 3.834841 2.540991 2.556183 6.973166 4.366011 3.856632 0.000000 1.408164 1.253646 4.487747 2.524116 3.073222 5.245444 1.491913 3.717362 4.936228 5.483674 0.000000 3.692686 2.874014 6.934071 4.988815 5.513375 7.735476 1.420178 6.057289 7.359224 7.789086 2.490198 0.000000 2.756759 3.713880 6.551136 4.164281 5.242941 6.916031 1.419733 4.723199 6.130113 7.775952 2.554673 2.457367 0.000000 4.836596 4.282649 8.278005 6.211300 6.859412 9.000813 2.451410 7.148485 8.504780 9.182356 3.793984 1.409237 2.832936 0.000000 4.167376 4.884490 7.961182 5.572352 6.644753 8.309272 2.449321 6.062431 7.469571 9.171799 3.835877 2.828381 1.410626 2.451700 0.000000 5.027573 5.114566 8.730231 6.456683 7.345935 9.255364 2.829447 7.152689 8.554931 9.802583 4.320336 2.446702 2.449924 1.415675 1.415313 0.000000 2.804782 2.209179 2.186788 2.177151 1.091098 3.442983 4.298611 3.451551 3.924327 2.750292 2.811785 5.040226 5.267541 6.437139 6.616438 7.117259 0.000000 5.325398 6.335458 2.176925 3.902455 3.442144 1.096062 7.662851 3.439823 2.179302 2.762738 6.328834 8.818779 8.000721 10.093012 9.388928 10.349393 4.349807 0.000000 2.529102 4.800620 3.940128 2.169962 3.447071 3.451764 4.612893 1.093894 2.191647 5.459518 3.934422 6.022125 4.295639 6.950032 5.525344 6.742289 4.339624 4.358376 0.000000 4.537233 6.369004 3.449607 3.424206 3.928654 2.180492 6.874401 2.169205 1.095371 4.734961 5.869490 8.226089 6.767969 9.297038 8.039132 9.217017 5.019693 2.509686 2.525774 0.000000 5.216929 4.725482 2.180333 4.143341 2.782404 3.358577 6.893521 4.881121 4.557529 1.104950 5.417360 7.574463 7.815770 8.975271 9.179887 9.698052 2.659018 3.642912 5.951159 5.486013 0.000000 5.375503 5.038587 2.177139 4.240932 2.940639 3.209090 7.138881 4.864988 4.440127 1.106836 5.664897 7.868810 8.008551 9.263088 9.382378 9.945330 2.956736 3.404935 5.935649 5.318868 1.778595 0.000000 5.943829 6.016469 2.180630 4.619243 3.457335 2.671592 7.962670 4.885058 4.080855 1.103488 6.482651 8.832292 8.685812 10.216963 10.091534 10.786858 3.809695 2.424870 5.964218 4.770505 1.787638 1.784110 0.000000 4.036114 2.525836 6.788555 5.150458 5.392010 7.755558 2.168823 6.375025 7.577867 7.449258 2.658200 1.094980 3.440052 2.188555 3.923117 3.448135 4.725727 8.807311 6.517765 8.526752 7.133679 7.464631 8.522083 0.000000 2.392761 4.027127 6.095422 3.651548 4.907707 6.257812 2.174447 3.924499 5.323864 7.438760 2.775640 3.443177 1.092953 3.925813 2.183179 3.445588 5.157475 7.315411 3.342168 5.857848 7.591991 7.735554 8.266209 4.333090 0.000000 5.814354 4.940765 9.096303 7.148603 7.676554 9.907542 3.443667 8.157329 9.491014 9.892285 4.663149 2.173604 3.928164 1.095229 3.444479 2.181182 7.144573 10.991933 8.009397 10.317652 9.612701 9.924901 10.949814 2.524746 5.021038 0.000000 4.809279 5.848968 8.581353 6.145103 7.335303 8.772037 3.441774 6.411444 7.795191 9.876288 4.724606 3.923726 2.174005 3.443957 1.095348 2.179863 7.430725 9.824321 5.712722 8.233508 9.950927 10.123097 10.742916 5.018456 2.516019 4.349219 0.000000 6.095989 6.188224 9.818941 7.525522 8.438618 10.316360 3.925234 8.164862 9.571686 10.898360 5.416025 3.439042 3.441668 2.180905 2.180503 1.095787 8.210911 11.408198 7.688799 10.190472 10.787753 11.035397 11.881245 4.356326 4.351570 2.512451 2.510349 0.000000 1.5488682 0.2351252 0.2044005 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= 178 178 178 178 179 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 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 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= 7260 NPrTT= 37500 LenC2= 6398 LenP2D= 21206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 8.04D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -689.924256258951 -689.883111494471 0.041144764479 -690.083229584891 -0.200118090419 -690.121618121089 -0.038388536198 -690.224622427865 -0.103004306776 -690.229383734767 -0.004761306903 -690.230106694569 -0.000722959802 -690.230257393649 -0.000150699079 -690.230264670277 -0.000007276628 -690.230283332940 -0.000018662663 -690.230283002155 0.000000330785 -690.230283516275 -0.000000514120 -690.230283544543 -0.000000028268 -690.230283573844 -0.000000029301 -690.230283575337 -0.000000001494 -690.230283575380 -0.000000000043 -690.230283575368 0.000000000012 -690.230283575 17 6.878122963982e+02 -3.570535060593e+03 1.211491831817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.73029662e-01 -4.05310324e-01 -4.86830076e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.012512046 -0.005373280 -0.007385730 0.011544301 0.009181257 0.011778813 0.007402724 -0.008504537 0.006864101 -0.001062861 -0.002529406 -0.004416033 0.003716183 -0.011810930 0.004161942 0.007194394 0.008074347 -0.002505800 0.000317033 -0.002972109 -0.005383444 0.002960091 0.020506947 -0.009735108 0.004839511 0.008001775 -0.004229741 0.003358509 -0.004610699 0.006637287 -0.008059064 0.002613916 0.006389793 -0.004892289 0.011876799 0.010331895 -0.001422934 -0.014354366 -0.011089329 -0.005477098 0.007131366 0.004874401 -0.002166782 -0.008429884 -0.005042945 -0.012903842 -0.002379242 -0.002701627 -0.003391196 -0.004444611 0.002397454 0.006254559 -0.000669102 0.002114086 -0.005786668 0.003030289 -0.001831029 0.002143520 0.005711581 -0.001995720 -0.002244536 -0.005355223 0.002473106 0.004501187 -0.006781688 -0.002904080 0.006036070 0.000841639 0.001217087 0.005220101 0.002861360 0.003103410 0.006510432 0.000375230 -0.001053599 -0.003993784 0.004120229 0.002472613 -0.001555368 -0.005060627 -0.003391240 -0.006530148 -0.001051033 -0.001150562 0.020506947 0.006427016 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -690.246626491455 -690.246803897085 -0.000177405629 -690.246840403164 -0.000036506079 -690.246836680314 0.000003722850 -690.246840942022 -0.000004261707 -690.246840977596 -0.000000035574 -690.246841030712 -0.000000053116 -690.246841032330 -0.000000001618 -690.246841032436 -0.000000000107 -690.246841032450 -0.000000000014 -690.246841032 10 6.867577807377e+02 -3.526822954968e+03 1.190252225839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.819666 -18.765318 -10.038713 -9.973607 -9.932833 -9.923123 -9.920939 -9.920291 -9.919604 -9.919548 -9.919170 -9.911290 -9.908994 -9.904204 -9.902962 -9.892037 -1.016596 -0.944736 -0.792760 -0.782127 -0.716004 -0.700058 -0.688379 -0.677962 -0.628120 -0.606615 -0.567136 -0.553616 -0.535084 -0.506260 -0.486903 -0.449760 -0.444540 -0.428097 -0.411983 -0.411342 -0.400565 -0.398261 -0.386008 -0.383495 -0.373028 -0.368828 -0.344810 -0.343637 -0.335475 -0.325627 -0.324066 -0.313311 -0.308102 -0.300231 -0.287478 -0.242369 -0.239344 -0.232013 -0.223154 -0.210598 -0.093669 -0.049366 -0.040068 -0.032430 0.001691 0.059010 0.092147 0.093932 0.102049 0.103034 0.110343 0.121649 0.129452 0.131999 0.143426 0.146836 0.147275 0.159139 0.167704 0.173982 0.179479 0.191783 0.194012 0.202171 0.218912 0.231621 0.242604 0.243973 0.251984 0.253350 0.265360 0.270467 0.278299 0.281311 0.296388 0.298030 0.312774 0.323308 0.330534 0.337638 0.341423 0.347950 0.354493 0.361054 0.363308 0.365174 0.375080 0.380213 0.384154 0.384722 0.393310 0.395391 0.404884 0.413020 0.415536 0.416929 0.423156 0.426275 0.438127 0.458435 0.468779 0.483824 0.492218 0.497701 0.501318 0.528724 0.529217 0.581051 0.590215 0.603879 0.616371 0.623906 0.626035 0.649319 0.666357 0.691659 0.711578 0.717337 0.724144 0.731344 0.796827 0.821348 0.859503 0.870604 0.885482 0.898105 0.911415 0.922522 0.939014 0.960060 0.971078 0.983764 1.011866 1.036730 1.056519 1.063761 1.071930 1.086747 1.113763 1.147586 1.163433 1.181614 1.218811 1.246461 1.256186 1.297994 1.311264 1.381300 1.456439 1.479300 1.685736 1.750107 22.261418 22.304562 22.471551 22.539106 22.545017 22.551578 22.578148 22.627226 22.651245 22.657563 22.668406 22.695741 22.762111 22.780426 41.515544 41.551090 29.114884 29.116699 15.956752 15.957238 15.953724 15.956199 15.954505 15.956403 15.954345 15.956137 15.955752 15.955892 15.954465 15.955093 15.953412 15.955980 2.511044 2.796401 1.518928 1.534477 1.659204 1.574107 1.620589 1.715052 1.518021 1.726370 1.539666 1.510828 1.518661 1.535510 1.248807 1.193478 1.492657 1.542359 1.511215 1.459789 1.595775 1.678573 1.192333 1.436094 0.940393 1.278061 1.373244 1.142540 1.616344 1.459174 1.241654 1.420220 1.517404 1.867181 1.675748 1.299993 1.177196 2.459200 1.193629 1.479492 1.783250 1.389192 1.390494 1.553924 1.949680 2.388840 1.354994 1.606772 1.464650 1.433703 1.430541 1.142944 1.236560 1.180966 1.483811 1.518993 1.140573 1.570986 1.283719 1.258084 1.077946 1.243560 1.932329 1.282348 1.208755 1.337492 1.324624 1.470076 1.324255 1.368575 1.272885 1.305100 1.305499 1.639134 1.430230 1.385088 1.199668 1.323876 1.718197 1.514219 1.860935 1.970943 1.623960 1.882306 1.714534 1.460670 1.722508 1.484273 1.772250 1.512585 1.749959 1.927821 1.999297 1.735233 1.680089 2.085459 2.258723 1.928635 2.383124 2.217960 1.536798 1.549514 2.036270 1.807090 1.731881 2.440321 2.267612 2.212775 2.126603 2.404810 2.994560 2.780809 2.921709 2.028633 2.070645 2.448250 2.589198 2.612091 2.647620 2.433691 2.405725 2.717068 2.606595 2.845279 2.937210 2.973005 2.914830 2.775692 2.839118 2.985584 2.951739 2.989876 2.940764 2.948839 2.975392 2.886936 2.607920 2.664548 2.632880 2.765350 2.709563 2.686952 2.901120 2.640976 2.659716 2.889919 2.756697 2.935254 2.963736 2.935997 5.076599 5.378292 57.410207 57.408204 57.407495 57.407349 57.405961 57.408879 57.401792 57.396782 57.391460 57.387959 57.396412 57.397154 57.380685 57.383204 105.848625 105.840120 6.867577807377D+02 PT5794.900S Sat Jun 3 14:19:31 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 C C C C C C C C C C C C C C H H H H H H H H H H H H -0.306068 -0.206298 0.500049 0.444496 -0.530990 -0.426405 0.282820 -0.387684 -0.190819 -0.814047 0.106653 -0.368237 -0.346595 -0.224973 -0.227093 -0.228119 0.256250 0.241078 0.252574 0.232919 0.228341 0.238177 0.227079 0.268258 0.264479 0.238710 0.237137 0.238308 0.00000 -9.92312 -9.92094 -9.92029 -9.91960 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13230 0.85937 0.94278 0.89792 1.01903 1.23522 1.19069 0.22299 0.45878 0.35813 1.13252 0.85916 0.97461 0.86115 1.29291 1.02389 1.06243 0.41520 0.36416 0.25633 1.17444 0.81401 0.75890 0.39629 0.90843 0.76646 0.89018 -0.22321 0.17018 -0.12556 1.17448 0.81399 0.77554 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0.14028 0.20670 0.00891 0.50605 0.18977 0.51610 0.24994 0.51223 0.23528 0.51575 0.25606 0.50845 0.25841 0.50694 0.25623 0.51109 0.26752 0.51045 0.22017 0.51232 0.22104 0.51521 0.25067 0.51528 0.25284 0.51528 0.25133 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 C C C C C C C C C C C C C C H H H H H H H H H H H H -0.317210 -0.242367 0.469881 0.396277 -0.459481 -0.435867 0.216377 -0.420857 -0.185364 -0.804890 0.159444 -0.331203 -0.329668 -0.221633 -0.216447 -0.222582 0.304184 0.233960 0.252481 0.228192 0.233132 0.236832 0.221396 0.269375 0.266647 0.234113 0.231885 0.233393 0.00000 -2.43714914e-01 1.95677930e-01 -5.46100277e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6195 0.4974 -1.3880 1.5993 -68.5509 -97.3705 -87.8194 -0.9838 1.3028 -3.9458 16.0294 -12.7902 -3.2392 -0.9838 1.3028 -3.9458 -38.7053 35.4206 -15.6535 -0.0890 8.5063 3.7056 -4.4182 21.6764 1.5604 1.0279 -5075.8463 -231.9212 -826.0174 35.9046 -16.0644 34.6140 146.0686 -22.4939 117.1187 -1101.8269 -1023.4932 -184.2693 -36.7556 2.4477 24.6762 0 -690.246841 8.145E-9 5.47E-6 11.9174691,-9.5092262,-2.4082429,-0.7314263,0.9686209,-2.9335739 C01 [X(C14H12O2)] -0.2437149 0.1956779 -0.5461003 @ -0.000005995 -0.000003968 0.000003341 0.000002211 -0.000002909 0.000007222 -0.000000981 -0.000009401 -0.000001589 -0.000005249 0.000004538 0.000007423 -0.000002665 -0.000001034 -0.000001066 0.000000491 -0.000004421 0.000003420 -0.000002194 0.000002498 -0.000000829 0.000006352 -0.000000807 -0.000003149 -0.000000001 0.000004036 0.000002558 -0.000003066 -0.000012989 -0.000003632 0.000004139 0.000006365 -0.000013305 -0.000004783 0.000000412 0.000000118 0.000002657 -0.000001941 0.000000678 0.000003266 -0.000000180 0.000000797 -0.000002295 -0.000001181 -0.000002209 0.000000693 0.000000920 -0.000003305 0.000004753 -0.000002133 -0.000001332 0.000000530 -0.000005531 0.000000045 -0.000000984 -0.000003599 -0.000001241 0.000000974 -0.000003418 0.000000029 0.000011332 0.000023983 0.000013819 -0.000016060 0.000015080 0.000001953 0.000005717 -0.000005057 -0.000003203 0.000001430 0.000001765 -0.000000455 0.000000922 -0.000000630 -0.000001807 -0.000001398 0.000002027 -0.000000657 0.000000571 -0.000002025 -0.000001841 -0.000000368 -0.000000401 -0.000001784 200.14859999999993 AuxInfo=1/0/N:10,16,14,15,9,6,12,13,8,5,3,7,4,11,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:28OO1C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s3s4;s3;;s4;s6s8;s3;s1s2s7;s7;s7;s12;s13;s14s15;s5;s6;s8;s9;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000069193 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:10,16,14,15,9,6,12,13,8,5,3,7,4,11,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:28OO1C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s3s4;s3;;s4;s6s8;s3;s1s2s7;s7;s7;s12;s13;s14s15;s5;s6;s8;s9;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23534.inp" -scrdir="/scratch/" chk=000069193-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 000069193 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000145 0.000040 0.153772 0.032714 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.363050e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 959.5661321864 184 432 184 56 56 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 0 200.14859999999993 AuxInfo=1/0/N:10,16,14,15,9,6,12,13,8,5,3,7,4,11,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:28OO1C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s3s4;s3;;s4;s6s8;s3;s1s2s7;s7;s7;s12;s13;s14s15;s5;s6;s8;s9;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356800 0.000000 3.796143 4.272512 0.000000 1.429646 2.953537 2.444370 0.000000 2.528760 2.896284 1.420733 1.412670 0.000000 4.230046 5.313307 1.416225 2.806397 2.449624 0.000000 2.385331 2.436254 5.930729 3.768164 4.531151 6.567956 0.000000 2.368305 4.333256 2.846526 1.413851 2.466641 2.449286 4.713897 0.000000 3.676692 5.336984 2.458694 2.430039 2.833289 1.415061 6.057116 1.408009 0.000000 5.068898 4.952203 1.519588 3.834842 2.540991 2.556183 6.973166 4.366011 3.856633 0.000000 1.408164 1.253646 4.487748 2.524116 3.073222 5.245444 1.491913 3.717362 4.936229 5.483674 0.000000 3.692685 2.874014 6.934071 4.988815 5.513376 7.735476 1.420178 6.057289 7.359224 7.789087 2.490198 0.000000 2.756759 3.713880 6.551137 4.164281 5.242941 6.916031 1.419732 4.723199 6.130114 7.775952 2.554674 2.457366 0.000000 4.836595 4.282650 8.278006 6.211300 6.859413 9.000813 2.451410 7.148486 8.504780 9.182356 3.793984 1.409237 2.832936 0.000000 4.167376 4.884490 7.961182 5.572352 6.644754 8.309273 2.449320 6.062431 7.469572 9.171799 3.835878 2.828380 1.410626 2.451699 0.000000 5.027572 5.114566 8.730231 6.456682 7.345935 9.255363 2.829446 7.152689 8.554931 9.802583 4.320336 2.446701 2.449923 1.415674 1.415313 0.000000 2.804781 2.209178 2.186789 2.177151 1.091097 3.442983 4.298611 3.451550 3.924328 2.750293 2.811785 5.040225 5.267541 6.437139 6.616437 7.117258 0.000000 5.325399 6.335457 2.176924 3.902456 3.442144 1.096063 7.662851 3.439823 2.179302 2.762738 6.328835 8.818779 8.000722 10.093013 9.388928 10.349393 4.349808 0.000000 2.529103 4.800619 3.940128 2.169962 3.447071 3.451763 4.612893 1.093894 2.191647 5.459519 3.934423 6.022125 4.295639 6.950032 5.525344 6.742289 4.339623 4.358377 0.000000 4.537234 6.369004 3.449607 3.424206 3.928655 2.180492 6.874402 2.169205 1.095370 4.734961 5.869491 8.226089 6.767970 9.297038 8.039133 9.217016 5.019693 2.509686 2.525774 0.000000 5.216930 4.725482 2.180334 4.143342 2.782404 3.358577 6.893522 4.881121 4.557530 1.104950 5.417360 7.574463 7.815771 8.975272 9.179888 9.698052 2.659019 3.642912 5.951160 5.486013 0.000000 5.375503 5.038586 2.177139 4.240932 2.940638 3.209090 7.138881 4.864987 4.440127 1.106835 5.664896 7.868809 8.008551 9.263088 9.382378 9.945329 2.956735 3.404935 5.935649 5.318868 1.778595 0.000000 5.943829 6.016468 2.180630 4.619244 3.457334 2.671592 7.962671 4.885058 4.080855 1.103487 6.482651 8.832292 8.685813 10.216963 10.091534 10.786858 3.809695 2.424870 5.964218 4.770505 1.787638 1.784110 0.000000 4.036113 2.525837 6.788556 5.150457 5.392010 7.755557 2.168823 6.375025 7.577867 7.449259 2.658199 1.094981 3.440051 2.188555 3.923117 3.448134 4.725727 8.807312 6.517765 8.526752 7.133680 7.464630 8.522083 0.000000 2.392761 4.027127 6.095422 3.651547 4.907707 6.257811 2.174447 3.924499 5.323864 7.438761 2.775640 3.443176 1.092953 3.925813 2.183179 3.445587 5.157474 7.315411 3.342168 5.857849 7.591991 7.735553 8.266209 4.333090 0.000000 5.814354 4.940765 9.096304 7.148603 7.676554 9.907542 3.443667 8.157330 9.491014 9.892286 4.663149 2.173605 3.928164 1.095229 3.444478 2.181182 7.144573 10.991933 8.009397 10.317653 9.612701 9.924901 10.949814 2.524745 5.021038 0.000000 4.809279 5.848968 8.581353 6.145102 7.335304 8.772037 3.441773 6.411444 7.795191 9.876288 4.724606 3.923725 2.174005 3.443956 1.095348 2.179863 7.430725 9.824321 5.712722 8.233509 9.950928 10.123096 10.742916 5.018456 2.516019 4.349219 0.000000 6.095989 6.188225 9.818941 7.525522 8.438618 10.316360 3.925234 8.164863 9.571687 10.898360 5.416026 3.439042 3.441668 2.180905 2.180502 1.095788 8.210911 11.408198 7.688799 10.190472 10.787754 11.035396 11.881245 4.356326 4.351570 2.512451 2.510348 0.000000 C14H12O2 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 0 200.14859999999993 AuxInfo=1/0/N:10,16,14,15,9,6,12,13,8,5,3,7,4,11,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:28OO1C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s3s4;s3;;s4;s6s8;s3;s1s2s7;s7;s7;s12;s13;s14s15;s5;s6;s8;s9;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5488684 0.2351252 0.2044005 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= 7260 NPrTT= 37500 LenC2= 6398 LenP2D= 21206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 8.04D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -689.956858593283 -690.042490214083 -0.085631620801 -690.070945218803 -0.028455004720 -689.788440860982 0.282504357821 -690.226045471464 -0.437604610482 -690.242629461468 -0.016583990004 -690.246689478132 -0.004060016664 -690.246855041728 -0.000165563595 -690.246870501136 -0.000015459408 -690.246891733158 -0.000021232022 -690.246891609310 0.000000123847 -690.246891923577 -0.000000314267 -690.246891980655 -0.000000057079 -690.246892020163 -0.000000039508 -690.246892021362 -0.000000001199 -690.246892021464 -0.000000000101 -690.246892021458 0.000000000006 -690.246892021 17 6.867575874064e+02 -3.526822465539e+03 1.190251853925e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022843. 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= 17020 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= 8.24D-15 1.15D-09 XBig12= 5.25D+02 1.14D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.24D-15 1.15D-09 XBig12= 1.27D+02 2.67D+00. 84 vectors produced by pass 2 Test12= 8.24D-15 1.15D-09 XBig12= 4.93D-01 8.34D-02. 84 vectors produced by pass 3 Test12= 8.24D-15 1.15D-09 XBig12= 2.47D-04 2.15D-03. 62 vectors produced by pass 4 Test12= 8.24D-15 1.15D-09 XBig12= 3.49D-08 1.52D-05. 13 vectors produced by pass 5 Test12= 8.24D-15 1.15D-09 XBig12= 4.25D-12 1.96D-07. 2 vectors produced by pass 6 Test12= 8.24D-15 1.15D-09 XBig12= 1.16D-15 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 413 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.631 -0.139 166.407 -0.150 -0.151 64.996 425.655 2.572 373.648 -0.133 -0.193 96.555 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1327.100S Sat Jun 3 14:25:17 2017 -18.81968 -18.76534 -10.03874 -9.97360 -9.93284 -9.92313 -9.92095 -9.92028 -9.91961 -9.91956 -9.91918 -9.91128 -9.90899 -9.90420 -9.90295 -9.89203 -1.01660 -0.94475 -0.79277 -0.78213 -0.71601 -0.70006 -0.68839 -0.67796 -0.62812 -0.60662 -0.56714 -0.55362 -0.53508 -0.50626 -0.48691 -0.44976 -0.44455 -0.42810 -0.41200 -0.41135 -0.40057 -0.39827 -0.38602 -0.38349 -0.37302 -0.36883 -0.34481 -0.34364 -0.33548 -0.32563 -0.32407 -0.31331 -0.30810 -0.30024 -0.28748 -0.24237 -0.23935 -0.23203 -0.22315 -0.21060 -0.09368 -0.04937 -0.04006 -0.03243 0.00168 0.05900 0.09214 0.09393 0.10205 0.10303 0.11032 0.12164 0.12943 0.13200 0.14342 0.14682 0.14727 0.15914 0.16769 0.17398 0.17947 0.19172 0.19401 0.20215 0.21890 0.23162 0.24255 0.24394 0.25195 0.25333 0.26534 0.27043 0.27825 0.28129 0.29638 0.29803 0.31278 0.32329 0.33049 0.33763 0.34142 0.34795 0.35447 0.36106 0.36331 0.36518 0.37508 0.38019 0.38413 0.38472 0.39331 0.39538 0.40491 0.41302 0.41554 0.41692 0.42316 0.42628 0.43813 0.45841 0.46878 0.48384 0.49222 0.49767 0.50135 0.52872 0.52922 0.58105 0.59021 0.60386 0.61638 0.62391 0.62603 0.64930 0.66632 0.69168 0.71156 0.71733 0.72414 0.73136 0.79684 0.82135 0.85952 0.87060 0.88549 0.89810 0.91141 0.92250 0.93901 0.96005 0.97108 0.98376 1.01186 1.03672 1.05651 1.06372 1.07193 1.08674 1.11372 1.14758 1.16343 1.18161 1.21879 1.24646 1.25618 1.29799 1.31126 1.38130 1.45643 1.47930 1.68570 1.75010 22.26141 22.30456 22.47154 22.53910 22.54501 22.55158 22.57814 22.62723 22.65124 22.65757 22.66840 22.69575 22.76210 22.78043 41.51553 41.55107 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 C C C C C C C C C C C C C C H H H H H H H H H H H H -0.317085 -0.242167 0.469895 0.396155 -0.459148 -0.435868 0.216273 -0.420943 -0.185350 -0.804863 0.159021 -0.331230 -0.329637 -0.221668 -0.216393 -0.222581 0.304150 0.233953 0.252491 0.228180 0.233129 0.236827 0.221390 0.269392 0.266658 0.234134 0.231879 0.233406 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 C C C C C C C C C C C C C C -0.317085 -0.242167 0.469895 0.396155 -0.154998 -0.201915 0.216273 -0.168452 0.042830 -0.113517 0.159021 -0.061837 -0.062979 0.012466 0.015486 0.010824 0.00000 2.51454234e-01 5.76827833e-01 1.04628421e-02 2.57631224e+02 -1.38853329e-01 1.66407134e+02 -1.49528343e-01 -1.50920545e-01 6.49961622e+01 -4.2016 0.0004 0.0006 0.0008 9.1571 11.1814 22.7727 33.0254 39.9900 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 22.4670 32.9326 39.9662 73.0381 81.0033 159.6345 176.0602 207.1124 254.9724 273.3887 310.9027 376.7134 403.9241 437.5944 440.4192 456.6323 513.7765 561.4684 566.9680 614.5409 671.8895 673.7309 694.0233 700.3312 716.7481 790.3183 795.2647 804.1088 864.3080 893.4725 900.0309 927.5963 955.5167 977.5831 984.3805 990.4536 996.9549 999.2162 1009.5742 1020.2217 1047.7088 1050.4481 1086.3004 1092.6646 1132.3081 1173.4848 1174.3794 1182.5252 1232.4644 1247.4300 1300.4253 1315.5562 1381.2839 1390.6342 1398.4650 1423.1661 1438.4841 1470.4966 1474.4368 1476.9385 1480.6836 1584.6393 1597.9344 1606.1645 1611.0277 1624.7313 2979.2406 3059.9593 3088.4474 3128.6395 3131.0392 3143.5834 3149.0877 3156.3939 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