Gaussian 09 GINC-KIMIK2125 CBGUSER 000081576 EM64L-G09RevD.01 13-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 200.10399999999993 0 1 AuxInfo=1/0/N:14,15,12,13,6,7,9,8,10,11,3,4,5,1,2/CRV:8.3,9.3,10.3,11.1,12.1,13.1/rA:31OOO1O1O1CCC3CC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s6;s8;s1s4s7;s2s5s9;s1;s2;s12;s13;s6;s6;s7;s7;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8370.inp" -scrdir="/scratch/" chk=000081576.chk nprocshared=8 mem=31GB #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 000081576 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R30 1 1 2 2 3 4 5 6 6 6 6 7 7 7 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 10 12 11 13 8 10 11 7 8 16 17 10 18 19 9 11 20 21 14 22 23 15 24 25 26 27 28 29 30 31 1.3663 1.4313 1.3676 1.4313 1.2293 1.2232 1.2226 1.5262 1.5241 1.0961 1.0962 1.5137 1.0961 1.0963 1.5183 1.5089 1.0955 1.0956 1.5139 1.0957 1.0957 1.5137 1.0957 1.0958 1.0936 1.095 1.0949 1.0935 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 A51 A52 A53 10 11 7 7 7 8 8 16 6 6 6 10 10 18 3 3 6 8 8 8 11 11 20 1 1 4 2 2 5 1 1 1 14 14 22 2 2 2 15 15 24 12 12 12 26 26 27 13 13 13 29 29 30 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 13 8 16 17 16 17 17 10 18 19 18 19 19 6 9 9 11 20 21 20 21 21 4 7 7 5 9 9 14 22 23 22 23 23 15 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 115.4855 115.5505 113.4801 109.7522 109.7335 107.955 107.7802 107.973 112.7147 109.7246 109.4809 108.2646 108.0875 108.4661 122.0943 122.6445 115.2608 116.8202 107.2746 107.2981 107.7102 107.7753 109.8678 125.8591 108.8293 125.3102 125.6124 108.6045 125.7824 109.0065 109.4706 109.4619 109.7434 109.7421 109.4019 109.0124 109.4606 109.4635 109.7414 109.7484 109.4002 110.9558 110.6039 110.6064 108.8428 108.846 106.872 110.9601 110.6031 110.6072 108.8522 108.8387 106.8653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 10 13 13 11 11 11 8 8 8 16 16 16 17 17 17 7 7 16 16 17 17 6 6 18 18 19 19 3 3 3 6 6 6 8 8 20 20 21 21 1 1 1 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 12 12 12 11 11 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 4 7 14 22 23 5 9 15 24 25 10 18 19 10 18 19 10 18 19 3 9 3 9 3 9 1 4 1 4 1 4 11 20 21 11 20 21 2 5 2 5 2 5 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 0.004 -179.5827 -179.9995 -59.9506 59.9585 0.0 -179.7118 179.9988 59.9549 -59.9469 177.6441 -61.6239 57.3067 -61.4857 59.2463 178.1768 57.0117 177.7437 -63.3258 0.1515 -179.5979 -121.7251 58.5255 121.8802 -57.8693 -176.7294 3.6811 61.707 -117.8825 -55.5949 124.8156 -0.5992 -121.543 120.4478 179.1487 58.2049 -59.8043 -179.5402 0.7487 -58.8264 121.4624 59.6646 -120.0466 -179.9985 -59.1037 59.1009 60.1212 -178.984 -60.7794 -60.1296 60.7652 178.9698 179.9959 -59.0951 59.1012 -60.1336 60.7754 178.9716 60.1177 -178.9733 -60.777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6021 LenP2D= 19393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.73D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00155 0.00190 0.00263 0.00426 0.00492 0.00588 0.00596 0.01261 0.02127 0.02376 0.02889 0.03681 0.03844 0.04177 0.04712 0.04901 0.05032 0.05300 0.05352 0.05517 0.05562 0.05628 0.05677 0.05808 0.05829 0.05902 0.06130 0.09353 0.09537 0.09856 0.10654 0.11338 0.12887 0.12931 0.13247 0.13580 0.13722 0.15800 0.15965 0.15994 0.16009 0.16022 0.16125 0.19773 0.20077 0.21693 0.21930 0.22086 0.22267 0.23493 0.24261 0.24799 0.25094 0.25931 0.26229 0.27456 0.29051 0.29934 0.30566 0.30782 0.30971 0.31317 0.31753 0.33781 0.34025 0.34098 0.34131 0.34146 0.34164 0.34169 0.34180 0.34240 0.34247 0.34251 0.34289 0.34351 0.34410 0.34556 0.35290 0.38003 0.40995 0.48961 0.53337 0.77786 0.89784 0.91805 RFO step: Lambda=-1.19772873D-08. 1 2 3 0.00219586 0.00000226 0.00000000 0.00000112 0.00000003 0.00000003 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 R30 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 A47 A48 A49 A50 A51 A52 A53 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 2.63255 2.83160 2.62792 2.83042 2.37231 2.37081 2.36372 2.90399 2.88564 2.09973 2.09203 2.87044 2.09437 2.08485 2.91468 2.86967 2.09058 2.08711 2.88133 2.08819 2.08809 2.88091 2.08844 2.08719 2.08868 2.08490 2.08504 2.08870 2.08537 2.08467 2.02770 2.02384 1.97529 1.90192 1.95099 1.87967 1.91405 1.83519 1.95268 1.90107 1.95890 1.89235 1.91004 1.84453 2.14289 2.13469 2.00554 1.96447 1.87745 1.90378 1.92050 1.91012 1.88567 2.15033 1.93237 2.20025 2.16448 1.92844 2.19008 1.86264 1.88855 1.88876 1.96673 1.96710 1.88713 1.86357 1.88831 1.88339 1.96765 1.96736 1.89022 1.91565 1.93589 1.93706 1.89111 1.89121 1.89170 1.91514 1.93838 1.93390 1.89066 1.89124 1.89333 0.03191 -3.08728 3.11040 -1.05194 0.98900 -0.06866 3.05357 -3.09388 1.06696 -0.97462 -2.73292 -0.64116 1.39517 -0.64217 1.44959 -2.79727 1.37863 -2.81280 -0.77646 0.27509 -2.87892 -1.82835 1.30083 2.46668 -0.68732 -2.81869 0.34610 1.36764 -1.75076 -0.63629 2.52850 0.26329 -1.85514 2.38684 -2.86595 1.29880 -0.74241 -1.58868 1.53321 0.50504 -2.65627 2.57457 -0.58673 -3.13872 -1.04956 1.05443 1.07397 -3.12005 -1.01606 -1.06775 1.02141 3.12540 3.13642 -1.05692 1.04867 -1.07545 1.01440 3.11999 1.07129 -3.12204 -1.01645 -0.00004 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00004 -0.00003 -0.00004 -0.00004 0.00005 0.00005 -0.00004 -0.00007 0.00002 0.00002 0.00001 0.00002 -0.00001 0.00014 -0.00005 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00005 -0.00001 0.00004 0.00001 -0.00008 -0.00001 0.00002 -0.00008 0.00009 -0.00003 -0.00001 0.00002 0.00010 -0.00012 0.00002 -0.00016 -0.00003 0.00002 0.00016 -0.00005 0.00006 0.00001 0.00002 -0.00004 -0.00004 0.00010 -0.00007 -0.00001 0.00001 -0.00003 0.00000 0.00001 0.00002 0.00001 0.00003 -0.00003 0.00002 -0.00005 0.00003 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00010 0.00029 0.00029 0.00030 0.00003 -0.00015 -0.00045 -0.00049 -0.00051 0.00054 0.00046 0.00048 0.00058 0.00050 0.00052 0.00058 0.00049 0.00052 -0.00073 -0.00073 -0.00075 -0.00075 -0.00070 -0.00070 0.00057 0.00068 0.00068 0.00079 0.00068 0.00079 0.00124 0.00116 0.00109 0.00124 0.00115 0.00109 -0.00078 -0.00096 -0.00081 -0.00099 -0.00067 -0.00085 -0.00033 -0.00030 -0.00028 -0.00034 -0.00031 -0.00030 -0.00037 -0.00034 -0.00033 0.00007 0.00007 0.00007 0.00012 0.00012 0.00011 0.00013 0.00013 0.00013 -0.00007 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00006 0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00004 0.00003 -0.00002 -0.00004 0.00009 0.00002 -0.00009 0.00004 -0.00004 0.00001 0.00006 -0.00002 0.00003 -0.00002 -0.00002 0.00001 0.00002 -0.00009 0.00008 -0.00001 0.00000 0.00004 -0.00004 0.00005 -0.00003 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00003 0.00002 0.00003 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00033 0.00033 0.00033 0.00011 0.00012 0.00005 0.00005 0.00005 0.00072 0.00062 0.00066 0.00066 0.00056 0.00060 0.00076 0.00066 0.00070 0.00018 0.00023 0.00025 0.00030 0.00017 0.00023 0.00065 0.00066 0.00078 0.00079 0.00073 0.00073 -0.00022 -0.00011 -0.00012 -0.00027 -0.00016 -0.00017 -0.00032 -0.00030 -0.00038 -0.00036 -0.00039 -0.00037 -0.00010 -0.00010 -0.00009 -0.00007 -0.00007 -0.00007 -0.00013 -0.00012 -0.00012 0.00003 0.00001 0.00003 0.00006 0.00004 0.00006 0.00001 0.00000 0.00002 -0.00011 0.00005 -0.00004 -0.00003 -0.00004 0.00005 0.00002 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00004 -0.00003 0.00013 -0.00003 -0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00005 0.00007 -0.00001 -0.00012 0.00007 0.00004 -0.00018 0.00013 -0.00008 0.00000 0.00008 0.00008 -0.00008 0.00000 -0.00018 -0.00002 0.00005 0.00008 0.00003 0.00005 0.00001 0.00006 -0.00008 0.00001 0.00007 -0.00008 -0.00001 -0.00001 -0.00006 0.00001 0.00002 0.00005 0.00003 0.00005 -0.00002 -0.00001 -0.00006 0.00002 -0.00001 0.00006 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00012 0.00062 0.00062 0.00064 0.00014 -0.00003 -0.00040 -0.00043 -0.00047 0.00126 0.00107 0.00114 0.00124 0.00105 0.00112 0.00134 0.00116 0.00122 -0.00055 -0.00049 -0.00051 -0.00045 -0.00053 -0.00047 0.00122 0.00133 0.00147 0.00158 0.00141 0.00152 0.00102 0.00105 0.00097 0.00096 0.00099 0.00092 -0.00109 -0.00127 -0.00119 -0.00136 -0.00105 -0.00123 -0.00043 -0.00040 -0.00038 -0.00041 -0.00038 -0.00036 -0.00050 -0.00047 -0.00045 0.00010 0.00009 0.00010 0.00017 0.00016 0.00018 0.00014 0.00013 0.00015 2.63243 2.83165 2.62788 2.83039 2.37228 2.37085 2.36374 2.90401 2.88561 2.09975 2.09203 2.87044 2.09441 2.08482 2.91481 2.86964 2.09055 2.08711 2.88132 2.08817 2.08809 2.88091 2.08842 2.08719 2.08868 2.08490 2.08504 2.08869 2.08538 2.08468 2.02770 2.02385 1.97533 1.90187 1.95105 1.87967 1.91393 1.83526 1.95272 1.90089 1.95903 1.89228 1.91004 1.84462 2.14297 2.13461 2.00554 1.96429 1.87743 1.90383 1.92058 1.91015 1.88573 2.15034 1.93243 2.20017 2.16449 1.92851 2.19000 1.86262 1.88853 1.88870 1.96674 1.96712 1.88718 1.86360 1.88836 1.88336 1.96765 1.96730 1.89024 1.91564 1.93595 1.93704 1.89111 1.89119 1.89169 1.91512 1.93840 1.93394 1.89065 1.89123 1.89331 0.03192 -3.08716 3.11102 -1.05133 0.98963 -0.06852 3.05354 -3.09428 1.06653 -0.97508 -2.73166 -0.64009 1.39631 -0.64093 1.45064 -2.79615 1.37997 -2.81164 -0.77524 0.27454 -2.87941 -1.82886 1.30037 2.46615 -0.68780 -2.81747 0.34743 1.36910 -1.74918 -0.63488 2.53002 0.26431 -1.85410 2.38781 -2.86499 1.29979 -0.74149 -1.58977 1.53194 0.50385 -2.65762 2.57351 -0.58796 -3.13915 -1.04995 1.05405 1.07356 -3.12043 -1.01642 -1.06825 1.02094 3.12495 3.13651 -1.05683 1.04877 -1.07527 1.01456 3.12017 1.07144 -3.12191 -1.01631 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.008144 0.002197 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.927869e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 5 6 6 6 6 7 7 7 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 10 12 11 13 8 10 11 7 8 16 17 10 18 19 9 11 20 21 14 22 23 15 24 25 26 27 28 29 30 31 1.3931 1.4984 1.3906 1.4978 1.2554 1.2546 1.2508 1.5367 1.527 1.1111 1.1071 1.519 1.1083 1.1033 1.5424 1.5186 1.1063 1.1044 1.5247 1.105 1.105 1.5245 1.1052 1.1045 1.1053 1.1033 1.1034 1.1053 1.1035 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A47 A48 A49 A50 A51 A52 A53 10 11 7 7 7 8 8 16 6 6 6 10 10 18 3 3 6 8 8 8 11 11 20 1 1 4 2 2 5 1 1 1 14 14 22 2 2 2 15 15 24 12 12 12 26 26 27 13 13 13 29 29 30 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 13 8 16 17 16 17 17 10 18 19 18 19 19 6 9 9 11 20 21 20 21 21 4 7 7 5 9 9 14 22 23 22 23 23 15 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 116.1787 115.9574 113.1759 108.9718 111.7832 107.6972 109.6672 105.1487 111.8803 108.923 112.2369 108.4239 109.4373 105.6841 122.7785 122.3086 114.9089 112.5559 107.5698 109.0788 110.0367 109.4418 108.0411 123.2048 110.7165 126.0648 124.0158 110.4914 125.4825 106.7213 108.2059 108.2183 112.6854 112.7064 108.1248 106.7747 108.192 107.91 112.7383 112.7215 108.3017 109.7588 110.9182 110.9855 108.3524 108.3583 108.3865 109.7293 111.061 110.8042 108.3266 108.3601 108.4798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 10 10 10 13 13 11 11 11 8 8 8 16 16 16 17 17 17 7 7 16 16 17 17 6 6 18 18 19 19 3 3 3 6 6 6 8 8 20 20 21 21 1 1 1 22 22 22 23 23 23 2 2 2 24 24 24 25 25 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 10 10 12 12 12 11 11 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 4 7 14 22 23 5 9 15 24 25 10 18 19 10 18 19 10 18 19 3 9 3 9 3 9 1 4 1 4 1 4 11 20 21 11 20 21 2 5 2 5 2 5 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 1.8282 -176.8879 178.2126 -60.272 56.6654 -3.9337 174.9569 -177.2665 61.1324 -55.8414 -156.5847 -36.7358 79.9375 -36.7937 83.0553 -160.2715 78.9896 -161.1614 -44.4882 15.7612 -164.95 -104.7569 74.5318 141.3305 -39.3808 -161.499 19.8299 78.3598 -100.3113 -36.4567 144.8723 15.0855 -106.292 136.7556 -164.2069 74.4156 -42.5368 -91.0246 87.8462 28.9364 -152.1928 147.5118 -33.6174 -179.8354 -60.1351 60.4144 61.5341 -178.7656 -58.2161 -61.1778 58.5226 179.072 179.7035 -60.557 60.0844 -61.6185 58.121 178.7624 61.3806 -178.8799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.10399999999993 AuxInfo=1/0/N:14,15,12,13,6,7,9,8,10,11,3,4,5,1,2/CRV:8.3,9.3,10.3,11.1,12.1,13.1/rA:31OOO1O1O1CCC3CC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s6;s8;s1s4s7;s2s5s9;s1;s2;s12;s13;s6;s6;s7;s7;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.564513 0.000000 5.025075 4.217334 0.000000 2.306744 7.559572 5.037668 0.000000 7.657900 2.304785 2.690707 7.283536 0.000000 3.709719 4.905332 2.413484 2.840825 4.443919 0.000000 2.343785 6.242922 2.808282 2.434769 5.356615 1.526225 0.000000 4.892558 3.734425 1.229315 4.356175 2.931375 1.524070 2.550628 0.000000 6.235002 2.337408 2.414553 5.285027 2.434866 2.569620 3.926582 1.518295 0.000000 1.366319 7.435177 4.311589 1.223192 6.791517 2.530815 1.513749 3.897663 5.099878 0.000000 7.469942 1.367553 2.879121 6.737607 1.222577 3.942584 5.129135 2.578593 1.508860 6.438718 0.000000 1.431312 9.794941 6.427962 2.715425 9.029544 4.892972 3.678167 6.201051 7.459166 2.366099 8.767295 0.000000 9.824643 1.431276 5.178613 8.945989 2.713125 6.230330 7.486181 4.938230 3.672588 8.753433 2.367950 11.099656 0.000000 2.398290 10.957367 7.284620 4.204928 9.958663 6.105216 4.724700 7.267967 8.631041 3.662239 9.842047 1.513865 12.202902 0.000000 10.951467 2.398253 6.540175 9.836343 4.202541 7.271471 8.637274 6.132078 4.717970 9.795716 3.663821 12.158784 1.513748 13.345969 0.000000 4.047800 5.010688 3.104824 2.800779 4.847458 1.096140 2.159084 2.134081 2.788758 2.791955 4.210492 5.084859 6.372605 6.380631 7.296958 0.000000 3.992549 4.992539 3.103655 2.780906 4.835133 1.096245 2.158924 2.131883 2.781041 2.756873 4.195702 5.023738 6.353777 6.310933 7.276501 1.773373 0.000000 2.600327 6.467736 2.789578 3.102739 5.373119 2.158689 1.096081 2.813296 4.233314 2.129044 5.289571 3.948803 7.635204 4.811709 8.849419 2.485500 3.064805 0.000000 2.550077 6.423129 2.729845 3.135214 5.312128 2.155753 1.096312 2.776125 4.202310 2.126924 5.239724 3.914974 7.582870 4.753688 8.802684 3.062984 2.508384 1.778910 0.000000 6.377818 2.561217 3.095561 5.227318 3.113096 2.773936 4.187735 2.119727 1.095522 5.188134 2.117195 7.515308 3.918650 8.746386 4.768358 3.103366 2.534828 4.736871 4.367202 0.000000 6.429200 2.568882 3.090175 5.258861 3.106885 2.786752 4.200316 2.120106 1.095619 5.224669 2.118111 7.575470 3.921719 8.814554 4.775390 2.557179 3.113486 4.390473 4.720534 1.793427 0.000000 2.072343 9.897401 6.768937 2.689590 9.284336 5.066578 4.028234 6.431751 7.591199 2.645338 8.941333 1.095667 11.228447 2.147770 12.221402 5.321946 4.956696 4.548000 4.164580 7.487812 7.756707 0.000000 2.072235 9.962475 6.792589 2.689634 9.333009 5.090833 4.023486 6.464157 7.639605 2.645263 8.996292 1.095668 11.296574 2.147754 12.297169 5.045163 5.294677 4.165942 4.513024 7.748152 7.598075 1.788452 0.000000 10.000357 2.072247 5.224441 9.253125 2.687451 6.493916 7.660454 5.136472 4.019603 8.984940 2.647082 11.309816 1.095746 12.358612 2.147700 6.570641 6.790030 7.652574 7.801953 4.518081 4.148263 11.540410 11.467298 0.000000 9.966040 2.072286 5.222713 9.237892 2.687381 6.489683 7.652329 5.135564 4.022820 8.964088 2.647070 11.269211 1.095751 12.308056 2.147793 6.804091 6.548577 7.853279 7.591144 4.153777 4.523704 11.362403 11.567428 1.788565 0.000000 3.355681 11.899781 8.328424 4.833709 10.989690 7.012016 5.699290 8.247287 9.565682 4.505290 10.823547 2.161457 13.174920 1.093579 14.276695 7.218891 7.147724 5.820656 5.771671 9.633901 9.705931 2.496646 2.496680 13.353095 13.299429 0.000000 2.655612 11.029738 7.216893 4.631700 9.901234 6.256030 4.814766 7.312595 8.723944 3.949236 9.866928 2.158121 12.232115 1.094993 13.424705 6.472262 6.639900 4.649935 4.907722 8.972666 8.863884 3.062272 2.496260 12.290615 12.365993 1.780005 0.000000 2.655598 10.971889 7.194883 4.631667 9.856015 6.236563 4.818573 7.284344 8.682210 3.949228 9.817582 2.158100 12.170179 1.094924 13.356410 6.686669 6.378089 4.989493 4.594656 8.752516 8.997935 2.496372 3.062219 12.357639 12.177515 1.779985 1.758924 0.000000 11.912004 3.355613 7.339660 10.877639 4.831309 8.260760 9.582879 7.049151 5.692886 10.790223 4.507002 13.149696 2.161364 14.300645 1.093522 8.315011 8.294317 9.753121 9.702079 5.782125 5.787049 13.230777 13.307989 2.496663 2.496669 15.251367 14.352368 14.281908 0.000000 10.987802 2.655519 6.778862 9.744811 4.629375 7.289360 8.699557 6.261305 4.808259 9.787064 3.950543 12.149660 2.158011 13.384677 1.094998 7.149858 7.344513 8.864578 8.997611 4.933868 4.612802 12.241567 12.190231 2.496238 3.062299 14.287140 13.438507 13.484258 1.780067 0.000000 10.957241 2.655651 6.777720 9.730701 4.629499 7.285783 8.692669 6.260719 4.811031 9.768375 3.950678 12.112635 2.158102 13.338933 1.095052 7.361577 7.125744 9.035712 8.818644 4.608380 4.947813 12.076824 12.283043 3.062315 2.496445 14.237970 13.506496 13.322281 1.779961 1.758953 0.000000 2.5737374 0.1443855 0.1376047 -10.03041 -10.02935 -9.99599 -9.95315 -9.95306 -9.92429 -9.91221 -9.91140 -9.89284 -9.89183 -1.03379 -1.03288 -0.97477 -0.95437 -0.95003 -0.74677 -0.73378 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5 O 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13232 0.85931 0.94967 0.87759 0.99577 1.19710 1.26173 0.11577 0.37661 0.45870 1.13232 0.85932 0.94831 0.87645 0.99690 1.19687 1.26264 0.12085 0.37614 0.46274 1.13252 0.85914 0.97964 0.85711 1.36737 1.08401 0.92883 0.42493 0.18526 0.33251 1.13248 0.85921 0.97470 0.84127 1.31654 1.07071 1.01352 0.43951 0.19848 0.37410 1.13252 0.85914 0.98016 0.84140 1.32367 1.06909 0.99625 0.42115 0.19244 0.35936 1.17420 0.81416 0.72573 0.63192 0.86239 0.90989 0.93417 0.06430 0.12853 0.24364 1.17418 0.81417 0.72512 0.63944 0.84758 0.91084 0.95213 0.07974 0.12874 0.24408 1.17462 0.81384 0.78911 0.35358 0.93305 0.87206 0.65875 0.03188 0.00779 0.15891 1.17413 0.81406 0.72582 0.66993 0.87389 0.92196 0.94254 0.09796 0.17894 0.21821 1.17457 0.81395 0.80368 0.22833 0.87439 0.86838 0.72473 0.04375 0.07480 0.16875 1.17454 0.81397 0.80193 0.20974 0.87265 0.86530 0.73938 0.05442 0.06780 0.17253 1.17432 0.81426 0.74908 0.57300 0.73447 0.90444 0.98475 0.01477 0.09345 0.19431 1.17432 0.81426 0.74903 0.57261 0.72367 0.91280 0.98648 0.01083 0.09122 0.19759 1.17418 0.81434 0.72676 0.67273 0.89785 0.90089 0.93931 0.16032 0.16527 0.23007 1.17418 0.81434 0.72675 0.67220 0.90167 0.89779 0.93832 0.16661 0.16272 0.22817 0.51057 0.24105 0.51052 0.24256 0.50871 0.22725 0.50831 0.22737 0.50605 0.22961 0.50583 0.22892 0.51815 0.25836 0.51813 0.25830 0.51772 0.25581 0.51772 0.25577 0.51182 0.27300 0.51248 0.25751 0.51251 0.25752 0.51176 0.27130 0.51272 0.25910 0.51270 0.25913 0.1130 -2.6049 0.0889 2.6089 -58.9947 -105.0179 -84.1364 9.9565 0.1795 -0.0292 23.7216 -22.3015 -1.4201 9.9565 0.1795 -0.0292 -2.0899 4.0101 -1.3953 -0.8854 -0.7505 3.5681 -1.4016 1.5845 0.3888 -1.1771 -7287.7697 -578.8583 -123.5446 -70.5122 3.1881 8.3354 -0.3835 -1.9213 -0.0575 -1738.3084 -1497.0328 -99.0516 -2.5754 0.7791 -19.4763 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.10399999999993 AuxInfo=1/0/N:14,15,12,13,6,7,9,8,10,11,3,4,5,1,2/CRV:8.3,9.3,10.3,11.1,12.1,13.1/rA:31OOO1O1O1CCC3CC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s6;s8;s1s4s7;s2s5s9;s1;s2;s12;s13;s6;s6;s7;s7;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.063739 0.000000 5.141246 3.278407 0.000000 2.329995 7.504894 4.863875 0.000000 8.116667 2.333363 3.469888 7.018061 0.000000 3.732960 4.665164 2.446104 2.889870 4.601765 0.000000 2.396880 5.680873 2.853772 2.474865 5.787612 1.536725 0.000000 4.947496 3.246015 1.255375 4.290307 3.316861 1.527017 2.557409 0.000000 6.280466 2.391320 2.454527 5.334250 2.464892 2.587408 3.937758 1.542383 0.000000 1.393084 7.074334 4.251813 1.254576 6.919930 2.531520 1.518969 3.859962 5.112419 0.000000 7.490728 1.390633 2.834763 6.600290 1.250824 3.909575 5.103329 2.545947 1.518564 6.356137 0.000000 1.498419 9.463982 6.530746 2.757280 9.346943 4.970710 3.789185 6.283142 7.556797 2.455152 8.800281 0.000000 9.315688 1.497795 4.288867 8.798030 2.764584 6.021233 6.946373 4.532712 3.781355 8.357869 2.449616 10.725954 0.000000 2.425851 10.431197 7.456748 4.245541 10.516117 6.151990 4.804651 7.360296 8.701875 3.722353 9.905030 1.524732 11.653278 0.000000 9.945644 2.426013 5.111252 9.714605 4.252343 6.874137 7.648106 5.436033 4.797506 9.129214 3.718111 11.409787 1.524510 12.200042 0.000000 3.975370 5.180970 3.045966 2.471341 4.606376 1.111130 2.169416 2.144283 2.934249 2.605811 4.175677 4.982736 6.474799 6.324309 7.500453 0.000000 4.073655 4.830888 3.251384 3.245847 5.021428 1.107053 2.202211 2.166850 2.699593 2.967899 4.188342 5.241515 6.286632 6.402863 7.037503 1.761555 0.000000 2.798176 5.622281 2.447419 3.052295 5.620662 2.166676 1.108292 2.635604 4.163406 2.144685 5.061872 4.156336 6.726922 5.050632 7.451916 2.651903 3.085133 0.000000 2.501743 5.794050 3.209325 3.274998 6.314477 2.204970 1.103252 3.006923 4.301607 2.154012 5.464404 3.976918 7.072734 4.721926 7.564777 3.086827 2.489038 1.762544 0.000000 6.469366 2.468363 3.058550 5.721292 3.297551 2.931452 4.203651 2.152435 1.106286 5.403538 2.163583 7.774035 3.956744 8.843552 4.682398 3.502059 2.659988 4.604748 4.313452 0.000000 6.418055 3.271290 3.233581 5.091196 2.679380 2.713321 4.220010 2.170803 1.104449 5.132588 2.154609 7.553839 4.556372 8.821944 5.689886 2.664791 2.726265 4.555901 4.751203 1.788988 0.000000 2.121550 9.680163 6.953584 2.712099 9.552093 5.075985 4.131518 6.512899 7.635430 2.721458 8.978346 1.105021 11.016395 2.201246 11.719912 5.018757 5.143379 4.724584 4.312934 7.777307 7.520516 0.000000 2.121673 9.664141 6.631495 2.685838 9.294148 5.179572 4.082952 6.436177 7.724020 2.695642 8.887758 1.104971 10.867298 2.201466 11.661785 4.992786 5.608266 4.265102 4.515050 8.086829 7.647009 1.789335 0.000000 10.041025 2.120928 5.059789 9.306924 2.718888 6.573229 7.648066 5.134950 4.137623 8.992163 2.721770 11.408757 1.105156 12.420456 2.201805 6.895667 6.781523 7.484350 7.856345 4.343292 4.698347 11.636595 11.510197 0.000000 9.168166 2.116782 4.031670 8.684329 2.690962 6.046272 6.843767 4.520896 4.055583 8.235644 2.678771 10.559682 1.104492 11.467284 2.201087 6.437480 6.496802 6.457174 7.053896 4.464168 4.821118 10.941684 10.615084 1.791057 0.000000 3.399048 11.457161 8.471505 4.890126 11.444685 7.076713 5.794170 8.338460 9.652381 4.585575 10.876349 2.164693 12.688905 1.105282 13.272023 7.144320 7.302617 6.047645 5.777744 9.812981 9.698496 2.552271 2.550284 13.430951 12.493290 0.000000 2.677679 10.371830 7.283765 4.658691 10.469277 6.326780 4.870522 7.374016 8.806757 3.989790 9.893446 2.177901 11.502216 1.103282 12.019409 6.547768 6.726364 4.879273 4.783185 9.010222 9.019722 3.114576 2.550270 12.319120 11.230798 1.790751 0.000000 2.681052 10.391023 7.582348 4.675567 10.702536 6.245771 4.915212 7.444965 8.732894 4.010181 9.978777 2.178803 11.647523 1.103353 12.080444 6.570431 6.347380 5.289591 4.597474 8.737389 8.915995 2.549166 3.115413 12.441454 11.544275 1.790874 1.789570 0.000000 10.909665 3.398739 5.986836 10.686127 4.896991 7.878632 8.622515 6.406383 5.785798 10.104286 4.579918 12.373331 2.164129 13.143758 1.105292 8.463750 8.095892 8.347593 8.561749 5.745164 6.635193 12.723746 12.587860 2.553017 2.550894 14.217534 12.911196 13.048362 0.000000 10.235122 2.683922 5.627780 9.970646 4.683676 7.085184 7.946348 5.745208 4.923831 9.407248 4.013956 11.693272 2.179691 12.496367 1.103532 7.741245 7.076447 7.896843 7.795292 4.588089 5.762096 11.914667 12.016487 2.550484 3.115760 13.565204 12.397726 12.303674 1.790669 0.000000 9.376164 2.675972 4.720255 9.387193 4.662643 6.594270 7.171067 5.198632 4.849896 8.682339 3.979830 10.862171 2.176177 11.545644 1.103161 7.330834 6.799236 6.926723 6.981826 4.697888 5.857341 11.232526 11.157576 3.113842 2.546501 12.633608 11.313376 11.392090 1.790746 1.790667 0.000000 1.8024628 0.1545154 0.1469221 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= 171 171 171 171 171 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6109 LenP2D= 19549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.27D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 170 170 170 171 171 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -765.397936787883 -765.523110348523 -0.125173560639 -765.644570268660 -0.121459920137 -764.927124886151 0.717445382509 -765.773800386180 -0.846675500029 -765.813357097670 -0.039556711490 -765.828648387226 -0.015291289556 -765.829847374641 -0.001198987415 -765.830017776276 -0.000170401635 -765.830026066973 -0.000008290697 -765.830069701701 -0.000043634729 -765.830069738342 -0.000000036640 -765.830069877962 -0.000000139620 -765.830069929419 -0.000000051458 -765.830069940495 -0.000000011076 -765.830069940743 -0.000000000248 -765.830069940897 -0.000000000154 -765.830069940896 0.000000000001 -765.830069941 18 7.632945294523e+02 -3.698985418379e+03 1.216928579331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854215. IVT= 120532 IEndB= 120532 NGot= 4160749568 MDV= 4021959506 LenX= 4021959506 LenY= 4021925941 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.44516364e-02 -1.02484192e+00 3.49759761e-02 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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004973315 0.018249786 0.000351558 0.005543108 -0.023719203 0.000111439 0.007899168 0.037575978 -0.000391739 0.008499869 -0.044265502 -0.000087706 -0.015870488 0.034616666 0.000412779 -0.000549708 0.001457409 -0.000393143 -0.004797921 -0.002407003 0.001769633 0.002557724 -0.016636657 0.000216014 0.003313659 -0.001143861 0.000269638 -0.029424532 0.033533867 -0.001689483 0.027992331 -0.012523501 -0.001245803 0.030356299 -0.009090561 0.000939833 -0.030411571 0.008314765 0.000668857 -0.003281694 0.008446178 0.000026741 0.003839562 -0.008575185 0.000030067 0.000003948 -0.008627989 -0.002883784 0.000236558 -0.008504204 0.002991602 0.000787779 0.007455417 -0.001376599 0.000676138 0.007682917 0.000405055 -0.000944875 -0.010882457 0.001172337 -0.001086637 -0.010700868 -0.001334035 -0.001143122 -0.007452495 0.003205603 -0.000824846 -0.007305658 -0.003558319 0.000768273 0.007378440 -0.003223886 0.000894744 0.007421792 0.003115804 0.005461548 -0.003493562 0.000153372 0.001195165 0.003022931 -0.005684265 0.000717149 0.002789751 0.005900514 -0.005578919 0.003273608 0.000096085 -0.001075486 -0.002998948 -0.005840177 -0.000779905 -0.002891850 0.005872007 0.044265502 0.011540257 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -765.852875166162 -765.852889969792 -0.000014803630 -765.852889737357 0.000000232435 -765.852890067813 -0.000000330456 -765.852890092889 -0.000000025076 -765.852890097296 -0.000000004407 -765.852890097454 -0.000000000158 -765.852890097513 -0.000000000059 -765.852890097514 -0.000000000002 -765.852890098 9 7.623155158430e+02 -3.691423081175e+03 1.213802701763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854215. IVT= 120532 IEndB= 120532 NGot= 4160749568 MDV= 4021959506 LenX= 4021959506 LenY= 4021925941 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.808776 -18.806406 -18.773536 -18.764823 -18.761428 -10.032933 -10.032578 -10.010705 -9.960327 -9.955817 -9.931049 -9.923048 -9.921111 -9.899248 -9.895462 -1.010543 -1.008382 -0.971053 -0.933040 -0.930939 -0.745490 -0.725990 -0.706610 -0.690997 -0.635561 -0.584796 -0.569789 -0.520548 -0.506664 -0.489449 -0.464009 -0.456329 -0.448825 -0.436719 -0.428369 -0.419448 -0.408272 -0.400893 -0.391902 -0.383405 -0.369579 -0.362088 -0.356038 -0.353181 -0.348178 -0.346321 -0.337580 -0.333412 -0.320091 -0.315235 -0.310033 -0.304100 -0.301275 -0.260719 -0.256637 -0.233294 -0.228708 -0.219040 -0.077786 -0.050565 -0.047880 0.047669 0.052863 0.077506 0.083499 0.089665 0.098256 0.102639 0.108242 0.112238 0.129058 0.141600 0.148141 0.153871 0.157432 0.159024 0.162550 0.163800 0.172621 0.176494 0.177435 0.184182 0.185042 0.190777 0.195415 0.199411 0.209281 0.215112 0.239532 0.247093 0.252075 0.264313 0.267544 0.270887 0.274969 0.276919 0.281597 0.289460 0.295797 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1.566292 1.614760 1.565698 1.695519 1.740424 1.621435 1.321516 1.249289 1.307072 1.187195 1.144718 1.648467 1.961577 1.620868 1.773300 1.659916 1.625369 1.420150 1.336485 1.361213 1.412448 1.619765 1.497875 1.343881 1.544144 1.415628 1.484335 2.102290 2.118402 2.247853 2.260568 2.402647 2.444835 2.333952 2.041017 2.311903 2.288337 2.124811 2.063078 1.360087 1.249081 1.166578 1.211956 1.234477 1.129330 1.242529 1.575110 1.521332 1.473054 1.315490 1.257979 1.136347 1.190697 1.098671 1.242189 1.386647 1.637721 1.154969 1.168999 1.404879 1.359678 1.747692 1.679430 1.607383 1.299668 1.590893 1.421832 1.435015 1.521194 1.449902 1.531781 1.390384 1.372087 1.656867 1.700126 1.681688 1.619391 2.002648 1.696033 1.999266 2.167505 2.318374 2.112484 1.800503 2.305205 1.902385 2.047704 2.386424 2.157244 1.831020 2.265246 2.684535 2.758896 2.749207 2.753754 2.512627 2.038499 2.512143 2.363112 2.484265 2.360792 2.418754 2.610396 2.470624 2.553309 2.580587 2.758571 2.734533 2.708836 2.867812 2.933649 2.827781 2.892799 2.929815 2.770344 2.995874 3.002722 2.918172 3.049948 2.870123 2.668895 2.651237 2.734513 2.467927 2.490738 2.603807 2.599065 2.627601 2.667969 2.803474 2.735798 2.696415 2.784436 2.744095 2.666017 2.827879 2.912140 2.828551 5.111349 5.062931 5.103990 5.304082 5.327740 57.410840 57.407029 57.403974 57.404947 57.404482 57.400670 57.383623 57.382836 57.383195 57.380022 105.849607 105.849873 105.846817 105.842792 105.841647 7.623155158430D+02 PT4525.300S 2017-06-13T07:51:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.224574 -0.232548 -0.151324 -0.220498 -0.175172 -0.488915 -0.516014 0.206404 -0.617453 0.224677 0.227743 -0.236841 -0.232798 -0.681713 -0.682747 0.248388 0.246920 0.264036 0.264323 0.264347 0.265251 0.223494 0.223571 0.226470 0.226509 0.215188 0.230002 0.229967 0.216945 0.228182 0.228178 0.00000 -10.03293 -10.03258 -10.01071 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162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80878 -18.80641 -18.77354 -18.76482 -18.76143 -10.03293 -10.03258 -10.01071 -9.96033 -9.95582 -9.93105 -9.92305 -9.92111 -9.89925 -9.89546 -1.01054 -1.00838 -0.97105 -0.93304 -0.93094 -0.74549 -0.72599 -0.70661 -0.69100 -0.63556 -0.58480 -0.56979 -0.52055 -0.50666 -0.48945 -0.46401 -0.45633 -0.44882 -0.43672 -0.42837 -0.41945 -0.40827 -0.40089 -0.39190 -0.38341 -0.36958 -0.36209 -0.35604 -0.35318 -0.34818 -0.34632 -0.33758 -0.33341 -0.32009 -0.31524 -0.31003 -0.30410 -0.30128 -0.26072 -0.25664 -0.23329 -0.22871 -0.21904 -0.07779 -0.05057 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3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13243 0.85924 0.95361 0.89730 0.98649 1.22263 1.20096 0.16869 0.43056 0.41082 1.13244 0.85924 0.95536 0.89167 1.05407 1.19680 1.15779 0.24617 0.41293 0.35037 1.13256 0.85913 0.97938 0.86826 1.33416 1.07596 0.95314 0.43611 0.21354 0.34492 1.13254 0.85916 0.97609 0.85705 1.29736 1.03606 1.04279 0.43698 0.33329 0.27979 1.13255 0.85915 0.97808 0.85442 1.23925 1.05585 1.07820 0.40787 0.38060 0.24569 1.17423 0.81419 0.72458 0.65284 0.85627 0.90303 0.93267 0.06786 0.15236 0.22612 1.17420 0.81420 0.72345 0.65951 0.84286 0.92165 0.93465 0.07724 0.16260 0.20183 1.17471 0.81387 0.79571 0.35832 0.92327 0.85741 0.64496 0.03200 0.00438 0.16032 1.17420 0.81408 0.72669 0.69981 0.86142 0.90668 0.94451 0.09970 0.16551 0.21523 1.17467 0.81398 0.80697 0.24788 0.88424 0.75096 0.79118 0.03631 0.13310 0.10632 1.17464 0.81392 0.80455 0.23901 0.85903 0.75283 0.82099 0.06618 0.13763 0.05732 1.17444 0.81423 0.75090 0.60115 0.67359 0.96213 0.93749 0.02871 0.15679 0.12847 1.17444 0.81423 0.75142 0.60026 0.73118 0.90749 0.93546 0.06092 0.15759 0.08641 1.17422 0.81437 0.72614 0.68237 0.90505 0.91361 0.90251 0.17962 0.19594 0.17720 1.17421 0.81437 0.72619 0.68261 0.91828 0.93101 0.87226 0.20044 0.22151 0.13358 0.49790 0.22101 0.50930 0.24622 0.49904 0.21789 0.50728 0.23851 0.50108 0.23887 0.50352 0.23869 0.51316 0.25878 0.51281 0.25671 0.51297 0.26005 0.51218 0.24985 0.50708 0.28037 0.50852 0.25939 0.50873 0.26144 0.50714 0.28106 0.50896 0.26406 0.50834 0.25598 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.262729 -0.256830 -0.197157 -0.251100 -0.231656 -0.504145 -0.512175 0.235043 -0.607839 0.254381 0.273912 -0.227908 -0.219410 -0.671024 -0.674463 0.281090 0.244483 0.283069 0.254207 0.260045 0.257785 0.228063 0.230478 0.226980 0.237970 0.212554 0.232090 0.229831 0.211798 0.226983 0.235677 0.00000 4.49689268e-01 -4.42439760e-01 1.26897864e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1430 -1.1246 3.2254 3.6020 -65.3649 -87.6009 -99.0485 3.9992 -3.7418 -3.1099 18.6398 -3.5961 -15.0437 3.9992 -3.7418 -3.1099 36.6960 48.2094 83.4591 -4.6943 56.4764 68.7059 19.9455 25.2475 20.3530 -9.3415 -6717.9581 -428.4275 -590.9369 -211.7211 -173.4111 -202.9126 -121.9506 -168.4556 -141.4815 -1453.1378 -1619.0854 -164.1723 -96.0522 -26.7398 -75.7834 0 -765.8528901 4.048E-9 1.17E-5 13.8582602,-2.6736238,-11.1846364,2.9732739,-2.7819546,-2.3121141 C01 [X(C10H16O5)] 0.4496893 -0.4424398 1.2689786 @ -0.000030000 -0.000013730 -0.000020528 0.000014923 0.000002851 -0.000014102 -0.000003313 -0.000018980 0.000000242 0.000002106 -0.000004077 -0.000026203 0.000002705 0.000006528 0.000002880 0.000001230 -0.000023145 -0.000014822 0.000011070 0.000001269 0.000018345 -0.000003130 0.000034091 0.000004569 0.000003227 -0.000015955 0.000006315 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AuxInfo=1/0/N:14,15,12,13,6,7,9,8,10,11,3,4,5,1,2/CRV:8.3,9.3,10.3,11.1,12.1,13.1/rA:31OOO1O1O1CCC3CC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s6;s8;s1s4s7;s2s5s9;s1;s2;s12;s13;s6;s6;s7;s7;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000081576 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H16O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.10399999999993 0 1 AuxInfo=1/0/N:14,15,12,13,6,7,9,8,10,11,3,4,5,1,2/CRV:8.3,9.3,10.3,11.1,12.1,13.1/rA:31OOO1O1O1CCC3CC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s6;s8;s1s4s7;s2s5s9;s1;s2;s12;s13;s6;s6;s7;s7;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31978.inp" -scrdir="/scratch/" chk=000081576-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 000081576 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000084 0.000028 0.094610 0.030967 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.040260e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 949.4519590847 182 424 182 58 58 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.10399999999993 AuxInfo=1/0/N:14,15,12,13,6,7,9,8,10,11,3,4,5,1,2/CRV:8.3,9.3,10.3,11.1,12.1,13.1/rA:31OOO1O1O1CCC3CC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s6;s8;s1s4s7;s2s5s9;s1;s2;s12;s13;s6;s6;s7;s7;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.063738 0.000000 5.141245 3.278407 0.000000 2.329995 7.504893 4.863875 0.000000 8.116666 2.333363 3.469888 7.018061 0.000000 3.732959 4.665164 2.446105 2.889870 4.601765 0.000000 2.396880 5.680872 2.853772 2.474865 5.787612 1.536725 0.000000 4.947496 3.246014 1.255375 4.290307 3.316861 1.527018 2.557410 0.000000 6.280467 2.391319 2.454527 5.334250 2.464892 2.587408 3.937758 1.542383 0.000000 1.393084 7.074334 4.251813 1.254577 6.919930 2.531519 1.518969 3.859963 5.112419 0.000000 7.490727 1.390634 2.834763 6.600289 1.250824 3.909575 5.103328 2.545947 1.518563 6.356136 0.000000 1.498420 9.463982 6.530747 2.757281 9.346943 4.970711 3.789186 6.283143 7.556798 2.455153 8.800281 0.000000 9.315688 1.497796 4.288867 8.798030 2.764583 6.021233 6.946373 4.532711 3.781355 8.357869 2.449616 10.725954 0.000000 2.425852 10.431197 7.456748 4.245541 10.516117 6.151990 4.804652 7.360296 8.701876 3.722353 9.905030 1.524731 11.653278 0.000000 9.945644 2.426014 5.111252 9.714605 4.252343 6.874137 7.648105 5.436032 4.797505 9.129214 3.718111 11.409788 1.524510 12.200042 0.000000 3.975370 5.180970 3.045966 2.471341 4.606375 1.111130 2.169416 2.144284 2.934249 2.605812 4.175677 4.982737 6.474799 6.324310 7.500453 0.000000 4.073655 4.830887 3.251384 3.245846 5.021428 1.107052 2.202211 2.166850 2.699593 2.967899 4.188341 5.241515 6.286632 6.402863 7.037502 1.761554 0.000000 2.798176 5.622280 2.447419 3.052295 5.620662 2.166676 1.108292 2.635605 4.163406 2.144685 5.061871 4.156336 6.726922 5.050632 7.451916 2.651904 3.085133 0.000000 2.501743 5.794050 3.209326 3.274998 6.314478 2.204970 1.103253 3.006924 4.301608 2.154012 5.464404 3.976918 7.072735 4.721926 7.564777 3.086827 2.489038 1.762545 0.000000 6.469366 2.468361 3.058550 5.721292 3.297551 2.931453 4.203651 2.152435 1.106285 5.403539 2.163582 7.774035 3.956744 8.843552 4.682397 3.502059 2.659989 4.604749 4.313452 0.000000 6.418055 3.271289 3.233581 5.091196 2.679379 2.713321 4.220010 2.170803 1.104449 5.132589 2.154608 7.553840 4.556371 8.821945 5.689886 2.664791 2.726265 4.555901 4.751203 1.788988 0.000000 2.121550 9.680163 6.953585 2.712099 9.552093 5.075985 4.131518 6.512900 7.635431 2.721458 8.978346 1.105022 11.016395 2.201246 11.719913 5.018758 5.143379 4.724584 4.312934 7.777308 7.520517 0.000000 2.121673 9.664141 6.631495 2.685838 9.294148 5.179572 4.082952 6.436177 7.724020 2.695642 8.887757 1.104971 10.867298 2.201466 11.661785 4.992787 5.608265 4.265102 4.515050 8.086829 7.647009 1.789336 0.000000 10.041025 2.120929 5.059789 9.306924 2.718888 6.573230 7.648066 5.134950 4.137623 8.992163 2.721770 11.408757 1.105156 12.420457 2.201805 6.895667 6.781523 7.484350 7.856346 4.343292 4.698347 11.636595 11.510197 0.000000 9.168166 2.116782 4.031670 8.684329 2.690962 6.046272 6.843767 4.520895 4.055582 8.235644 2.678771 10.559682 1.104492 11.467284 2.201086 6.437480 6.496801 6.457174 7.053896 4.464167 4.821117 10.941684 10.615084 1.791056 0.000000 3.399049 11.457161 8.471506 4.890128 11.444686 7.076713 5.794170 8.338461 9.652382 4.585576 10.876350 2.164693 12.688906 1.105282 13.272024 7.144321 7.302618 6.047645 5.777744 9.812982 9.698497 2.552271 2.550284 13.430951 12.493291 0.000000 2.677679 10.371831 7.283766 4.658692 10.469277 6.326780 4.870523 7.374017 8.806758 3.989790 9.893446 2.177901 11.502216 1.103283 12.019409 6.547768 6.726364 4.879273 4.783185 9.010222 9.019722 3.114577 2.550270 12.319121 11.230798 1.790751 0.000000 2.681052 10.391023 7.582348 4.675567 10.702536 6.245771 4.915212 7.444965 8.732895 4.010181 9.978777 2.178802 11.647523 1.103353 12.080444 6.570431 6.347380 5.289592 4.597473 8.737390 8.915995 2.549166 3.115413 12.441454 11.544275 1.790874 1.789570 0.000000 10.909665 3.398739 5.986836 10.686126 4.896991 7.878631 8.622514 6.406382 5.785797 10.104286 4.579918 12.373331 2.164129 13.143759 1.105291 8.463749 8.095892 8.347593 8.561749 5.745163 6.635192 12.723746 12.587860 2.553016 2.550893 14.217535 12.911196 13.048362 0.000000 10.235121 2.683922 5.627780 9.970646 4.683675 7.085184 7.946348 5.745207 4.923830 9.407248 4.013956 11.693272 2.179691 12.496367 1.103532 7.741244 7.076447 7.896843 7.795292 4.588088 5.762094 11.914667 12.016487 2.550484 3.115760 13.565204 12.397726 12.303673 1.790669 0.000000 9.376164 2.675972 4.720255 9.387192 4.662643 6.594270 7.171067 5.198632 4.849896 8.682339 3.979830 10.862171 2.176177 11.545645 1.103160 7.330834 6.799236 6.926723 6.981827 4.697888 5.857341 11.232526 11.157576 3.113842 2.546501 12.633608 11.313377 11.392090 1.790746 1.790667 0.000000 C10H16O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.10399999999993 AuxInfo=1/0/N:14,15,12,13,6,7,9,8,10,11,3,4,5,1,2/CRV:8.3,9.3,10.3,11.1,12.1,13.1/rA:31OOO1O1O1CCC3CC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s6;s8;s1s4s7;s2s5s9;s1;s2;s12;s13;s6;s6;s7;s7;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8024627 0.1545154 0.1469221 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= 7503 NPrTT= 38038 LenC2= 6109 LenP2D= 19549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.27D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 170 171 171 171 171 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -765.438607753558 -765.553106425550 -0.114498671992 -765.652332694826 -0.099226269276 -764.978125180795 0.674207514031 -765.803546883381 -0.825421702586 -765.832264266375 -0.028717382994 -765.852209157873 -0.019944891498 -765.852805174093 -0.000596016220 -765.852855639319 -0.000050465225 -765.852867749239 -0.000012109920 -765.852908580770 -0.000040831531 -765.852908519023 0.000000061747 -765.852908710161 -0.000000191138 -765.852908745245 -0.000000035084 -765.852908765608 -0.000000020363 -765.852908766137 -0.000000000529 -765.852908766217 -0.000000000080 -765.852908766246 -0.000000000029 -765.852908766 18 7.623154420132e+02 -3.691422740356e+03 1.213802430492e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 402653184 MDV= 263863182 LenX= 263863182 LenY= 263829617 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742923. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.49D-15 1.04D-09 XBig12= 1.56D+02 4.39D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.49D-15 1.04D-09 XBig12= 1.35D+02 2.73D+00. 93 vectors produced by pass 2 Test12= 7.49D-15 1.04D-09 XBig12= 2.67D-01 4.84D-02. 93 vectors produced by pass 3 Test12= 7.49D-15 1.04D-09 XBig12= 1.99D-04 1.31D-03. 52 vectors produced by pass 4 Test12= 7.49D-15 1.04D-09 XBig12= 1.08D-08 8.75D-06. 4 vectors produced by pass 5 Test12= 7.49D-15 1.04D-09 XBig12= 5.63D-13 6.52D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 428 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.559 -2.149 115.477 2.067 -1.411 95.408 202.550 -5.219 224.436 9.182 -0.246 175.455 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1124.100S 2017-06-13T07:56:10.000+02:00 -18.80878 -18.80641 -18.77354 -18.76483 -18.76144 -10.03294 -10.03259 -10.01071 -9.96032 -9.95582 -9.93105 -9.92305 -9.92111 -9.89924 -9.89546 -1.01055 -1.00839 -0.97106 -0.93304 -0.93094 -0.74549 -0.72599 -0.70661 -0.69100 -0.63556 -0.58480 -0.56979 -0.52055 -0.50666 -0.48945 -0.46401 -0.45633 -0.44883 -0.43672 -0.42837 -0.41945 -0.40827 -0.40089 -0.39191 -0.38341 -0.36958 -0.36209 -0.35604 -0.35318 -0.34818 -0.34632 -0.33758 -0.33341 -0.32009 -0.31524 -0.31003 -0.30410 -0.30128 -0.26072 -0.25664 -0.23330 -0.22872 -0.21904 -0.07779 -0.05057 -0.04788 0.04767 0.05286 0.07750 0.08349 0.08966 0.09825 0.10263 0.10824 0.11223 0.12906 0.14159 0.14813 0.15387 0.15743 0.15903 0.16255 0.16380 0.17262 0.17649 0.17743 0.18418 0.18504 0.19078 0.19542 0.19940 0.20926 0.21511 0.23953 0.24708 0.25206 0.26431 0.26754 0.27089 0.27497 0.27691 0.28160 0.28944 0.29580 0.29975 0.31608 0.32672 0.32921 0.35166 0.36467 0.36943 0.38283 0.40130 0.40959 0.42221 0.42493 0.44780 0.45850 0.46006 0.47127 0.47839 0.49804 0.51180 0.51905 0.52563 0.59083 0.61706 0.64431 0.68645 0.70269 0.72047 0.72629 0.75391 0.76794 0.78049 0.79784 0.82458 0.82727 0.84494 0.85696 0.85742 0.86716 0.89056 0.90633 0.92684 0.93442 0.94524 0.96278 0.97678 0.99857 1.02778 1.03905 1.06040 1.06472 1.07328 1.07540 1.08309 1.09136 1.09879 1.10879 1.13490 1.21838 1.25425 1.25713 1.27385 1.36077 1.42958 1.61840 1.64220 1.65543 1.71948 1.73185 22.35432 22.42147 22.46959 22.48602 22.48858 22.59089 22.61218 22.61393 22.63208 22.65924 41.49772 41.50262 41.51193 41.53509 41.53992 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.262690 -0.256837 -0.197133 -0.251033 -0.231615 -0.504178 -0.512133 0.235029 -0.607918 0.254205 0.273856 -0.227846 -0.219367 -0.671017 -0.674414 0.281102 0.244498 0.283071 0.254218 0.260056 0.257801 0.228052 0.230468 0.226978 0.237959 0.212549 0.232087 0.229822 0.211788 0.226974 0.235668 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 O O O O O C C C C C C C C C C -0.262690 -0.256837 -0.197133 -0.251033 -0.231615 0.021422 0.025156 0.235029 -0.090060 0.254205 0.273856 0.230674 0.245570 0.003440 0.000017 0.00000 4.62993348e-01 7.17141583e-01 1.13108977e+00 1.67559042e+02 -2.14890779e+00 1.15477434e+02 2.06659214e+00 -1.41090257e+00 9.54077981e+01 -12.2860 -2.4032 -0.0007 -0.0006 -0.0002 4.7759 12.4095 17.2771 22.6586 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.3563 16.2445 22.5984 41.8816 50.3444 58.1222 63.1024 79.6869 118.3510 144.4594 160.9799 175.6497 186.6426 232.0122 248.4540 260.5021 296.3443 341.5198 354.0788 391.4971 441.3064 457.1196 544.5466 564.4712 622.4079 668.2462 737.1503 767.0701 793.5881 797.9522 798.5950 814.7367 859.0161 897.2330 923.8542 937.2578 1010.7670 1018.5158 1025.6958 1051.1017 1101.1783 1109.1206 1114.1232 1117.0407 1135.6093 1135.8594 1140.9474 1169.2909 1237.3497 1246.1982 1249.6730 1250.3337 1280.7944 1310.2758 1351.7192 1358.3961 1367.6508 1401.0791 1401.2080 1419.8199 1437.0947 1448.1429 1463.2926 1463.4912 1473.5447 1473.7154 1486.4016 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