Gaussian 09 GINC-KIMIK2033 CBGUSER 000021481 EM64L-G09RevD.01 26-Apr-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 224.1699999999999 0 1 AuxInfo=1/0/N:18,17,16,12,11,10,14,9,7,6,5,8,4,15,3,13,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:26O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s1s8;s8;s2s9s13;s10s14;s11;s12s17;s9;s10;s11;s12;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4305.inp" -scrdir="/scratch/" chk=000021481.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 000021481 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 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 0 0 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 (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 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 16 17 17 18 13 15 4 5 8 6 9 7 10 7 11 12 13 14 15 19 16 20 17 21 18 22 15 16 23 24 18 25 26 1.2195 1.2227 1.4574 1.4015 1.3713 1.4723 1.3365 1.4611 1.3819 1.428 1.3812 1.3838 1.4677 1.3883 1.4941 1.0833 1.4096 1.0848 1.3966 1.084 1.3989 1.0847 1.5237 1.413 1.0858 1.0878 1.408 1.0871 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 6 3 3 7 4 4 7 5 5 6 3 3 13 4 4 15 5 5 16 6 6 17 7 7 18 1 1 8 8 8 16 2 2 9 10 10 14 11 11 18 12 12 17 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 8 8 6 9 9 7 10 10 7 11 11 6 12 12 13 14 14 15 19 19 16 20 20 17 21 21 18 22 22 8 15 15 16 23 23 9 13 13 14 24 24 18 25 25 17 26 26 108.1067 127.631 124.2623 108.4565 119.6715 131.872 108.2261 118.5236 133.2503 105.6728 132.4461 121.8811 109.5379 130.2469 120.2152 115.6817 117.8559 126.4624 119.1287 122.8528 118.0185 118.2875 121.6311 120.0814 117.5037 121.8636 120.6328 118.1088 121.6675 120.2237 122.6005 119.1355 118.264 119.2295 121.2342 119.5363 122.0006 118.3764 119.623 121.8412 119.1172 119.0416 121.0856 119.5866 119.3278 121.2056 119.5 119.2944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 6 6 3 3 10 10 3 3 7 7 4 4 11 11 4 4 7 7 5 5 6 6 3 3 14 14 3 3 13 13 4 4 19 19 5 5 20 20 6 6 21 21 7 7 22 22 1 1 8 8 8 8 23 23 11 11 25 25 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 18 18 18 18 6 9 6 9 7 10 7 10 13 14 13 14 7 11 7 11 15 19 15 19 6 12 6 12 16 20 16 20 5 12 5 12 17 21 17 21 18 22 18 22 1 15 1 15 16 23 16 23 2 13 2 13 14 24 14 24 18 25 18 25 17 26 17 26 2 9 2 9 10 24 10 24 12 26 12 26 0.0069 -179.9819 179.993 0.0043 -0.0027 179.959 -179.9894 -0.0277 0.0145 -179.9613 179.9985 0.0227 -0.0083 -179.9873 179.9786 -0.0004 0.0032 179.9929 -179.9825 0.0072 -0.0026 179.9846 -179.9564 0.0308 0.0128 -179.976 179.9628 -0.026 0.0067 -179.982 179.9884 -0.0003 179.9812 -0.0191 0.0051 -179.9953 -179.986 0.0067 0.0001 179.9928 179.9848 -0.0385 -0.0417 179.935 -0.0035 179.9823 -179.9764 0.0093 179.9492 -0.0285 -0.041 179.9813 0.005 179.9982 179.994 -0.0128 -0.0097 -179.9964 179.9906 0.0039 -0.0047 -179.999 -179.9976 0.0082 0.0458 -179.9757 -179.9317 0.0468 -0.01 179.9969 -179.996 0.0109 0.0098 -179.9959 179.9966 -0.0091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 40872 LenC2= 7085 LenP2D= 24408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.10D-05 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00640 0.00862 0.00890 0.01521 0.01635 0.01754 0.01790 0.01852 0.01916 0.01939 0.01950 0.01962 0.02033 0.02037 0.02065 0.02072 0.02081 0.02132 0.02171 0.02209 0.02228 0.02245 0.02320 0.14286 0.16000 0.16000 0.16000 0.16000 0.16008 0.16035 0.16145 0.21931 0.22163 0.22589 0.23146 0.23631 0.23754 0.24594 0.24944 0.25000 0.25031 0.25081 0.25201 0.29195 0.30106 0.33172 0.33657 0.34578 0.35078 0.35143 0.35164 0.35335 0.35428 0.35445 0.35539 0.35617 0.36544 0.37974 0.39692 0.42277 0.42797 0.43074 0.43578 0.45497 0.46007 0.47510 0.48118 0.48439 0.49429 0.56725 0.82612 0.95586 RFO step: Lambda=-1.07338809D-06. 1 2 3 0.00058690 0.00000120 0.00000000 0.00000152 0.00000086 0.00000086 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 A47 A48 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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.38098 2.39061 2.78064 2.68283 2.65227 2.79360 2.59839 2.80951 2.66466 2.72482 2.66062 2.65563 2.81510 2.68574 2.79764 2.06972 2.69209 2.06965 2.67747 2.06993 2.68278 2.06940 2.99217 2.67478 2.06841 2.06987 2.67766 2.06917 2.07028 1.93171 2.19535 2.15613 1.84478 2.10204 2.33636 1.86412 2.06872 2.35034 1.89316 2.28317 2.10685 1.89101 2.29379 2.09839 2.04891 2.05566 2.17861 2.09223 2.15944 2.03152 2.07167 2.12146 2.09005 2.07270 2.11145 2.09903 2.07241 2.11506 2.09572 2.15463 2.08733 2.04123 2.08551 2.08401 2.11367 2.12118 2.07540 2.08661 2.12868 2.07598 2.07853 2.10350 2.09185 2.08783 2.11251 2.08665 2.08402 0.00004 -3.14150 3.14153 0.00000 -0.00004 3.14153 -3.14153 0.00003 0.00012 -3.14148 -3.14159 0.00000 -0.00002 3.14156 3.14150 -0.00010 -0.00020 3.14148 3.14147 -0.00003 0.00002 -3.14158 -3.14154 0.00004 -0.00004 3.14159 3.14151 -0.00004 0.00000 -3.14158 -3.14159 0.00002 3.14159 0.00000 -0.00001 3.14158 -3.14159 0.00001 -0.00001 3.14159 -3.14140 -0.00003 0.00020 3.14157 -0.00002 3.14158 3.14156 -0.00001 3.14060 0.00029 -0.00108 -3.14139 0.00002 -3.14156 3.14158 0.00000 0.00000 -3.14158 3.14159 0.00001 -0.00001 -3.14159 3.14158 -0.00001 0.00087 3.14121 -3.14051 -0.00017 0.00001 -3.14159 3.14159 -0.00001 0.00001 -3.14159 3.14159 -0.00001 -0.00034 0.00036 0.00006 -0.00001 -0.00019 -0.00008 -0.00002 -0.00001 -0.00022 -0.00004 0.00001 -0.00007 -0.00017 0.00011 -0.00007 -0.00002 0.00013 -0.00003 -0.00011 -0.00005 -0.00001 -0.00003 -0.00031 -0.00015 0.00000 -0.00004 0.00000 -0.00001 -0.00003 -0.00009 0.00006 0.00003 0.00008 -0.00012 0.00004 0.00002 0.00003 -0.00005 -0.00004 0.00001 0.00003 0.00003 -0.00002 -0.00001 -0.00001 -0.00003 0.00004 -0.00003 -0.00011 0.00014 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00003 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00006 0.00005 -0.00002 -0.00006 0.00008 -0.00004 -0.00003 0.00007 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00037 0.00001 -0.00006 -0.00004 -0.00019 0.00001 0.00025 -0.00008 -0.00010 0.00002 -0.00007 -0.00036 0.00012 -0.00055 -0.00002 -0.00003 -0.00002 -0.00006 -0.00002 -0.00004 -0.00002 0.00008 -0.00013 -0.00003 0.00000 -0.00003 -0.00004 -0.00001 0.00008 -0.00007 0.00000 -0.00004 -0.00012 0.00016 -0.00010 0.00000 0.00010 0.00013 -0.00014 0.00001 -0.00007 0.00009 -0.00002 0.00014 -0.00002 -0.00013 0.00008 -0.00010 0.00002 0.00005 -0.00004 -0.00001 0.00001 -0.00014 0.00013 0.00003 -0.00001 -0.00002 0.00012 0.00003 -0.00014 -0.00001 -0.00039 0.00040 0.00008 -0.00019 0.00011 -0.00002 -0.00016 0.00018 -0.00003 -0.00003 0.00006 0.00000 -0.00013 0.00013 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 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00002 0.00006 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00007 0.00005 -0.00009 0.00003 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 -0.00008 0.00007 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00038 0.00027 0.00020 0.00000 -0.00035 -0.00016 0.00001 -0.00012 -0.00041 -0.00005 0.00005 -0.00010 -0.00033 0.00021 0.00001 -0.00004 0.00036 -0.00005 -0.00022 -0.00011 0.00003 -0.00007 -0.00105 -0.00029 0.00004 -0.00010 0.00002 0.00001 -0.00008 -0.00033 0.00027 0.00006 0.00030 -0.00039 0.00009 0.00012 0.00007 -0.00018 -0.00022 0.00010 0.00012 0.00014 -0.00011 -0.00003 -0.00013 -0.00008 0.00021 -0.00013 -0.00068 0.00081 0.00000 0.00010 -0.00011 -0.00008 -0.00007 0.00015 -0.00009 0.00019 -0.00010 0.00002 -0.00009 0.00006 0.00009 -0.00026 0.00017 -0.00015 -0.00016 0.00032 -0.00013 -0.00016 0.00030 -0.00001 0.00010 -0.00009 0.00010 -0.00007 -0.00003 0.00002 -0.00010 0.00035 0.00023 0.00004 0.00013 -0.00028 -0.00019 -0.00017 -0.00034 0.00020 0.00003 -0.00007 -0.00003 0.00008 0.00012 0.00106 0.00041 0.00089 0.00025 -0.00008 0.00004 -0.00019 -0.00007 0.00019 0.00001 0.00031 0.00013 0.00010 -0.00001 0.00006 -0.00004 -0.00002 -0.00002 0.00002 0.00003 -0.00010 -0.00008 0.00004 0.00005 -0.00092 -0.00104 -0.00074 -0.00086 0.00013 0.00007 -0.00005 -0.00012 0.00422 -0.00227 0.00482 -0.00168 -0.00003 -0.00011 0.00014 0.00006 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00418 0.00215 -0.00407 0.00226 -0.00013 -0.00005 -0.00006 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00026 0.00064 0.00020 -0.00005 -0.00039 -0.00035 0.00002 0.00014 -0.00049 -0.00015 0.00007 -0.00017 -0.00069 0.00033 -0.00054 -0.00006 0.00033 -0.00007 -0.00027 -0.00013 -0.00002 -0.00009 -0.00097 -0.00042 0.00001 -0.00010 -0.00001 -0.00003 -0.00009 -0.00026 0.00020 0.00005 0.00026 -0.00051 0.00025 0.00002 0.00006 -0.00008 -0.00009 -0.00003 0.00013 0.00007 -0.00002 -0.00005 0.00001 -0.00010 0.00009 -0.00005 -0.00078 0.00083 0.00005 0.00006 -0.00011 -0.00007 -0.00021 0.00028 -0.00006 0.00018 -0.00013 0.00014 -0.00006 -0.00008 0.00008 -0.00065 0.00056 -0.00008 -0.00035 0.00042 -0.00015 -0.00032 0.00047 -0.00005 0.00007 -0.00003 0.00010 -0.00019 0.00009 0.00002 -0.00011 0.00035 0.00022 0.00004 0.00013 -0.00028 -0.00019 -0.00017 -0.00034 0.00020 0.00003 -0.00008 -0.00004 0.00008 0.00012 0.00103 0.00041 0.00086 0.00024 -0.00008 0.00004 -0.00020 -0.00008 0.00018 0.00001 0.00031 0.00014 0.00010 0.00000 0.00006 -0.00004 -0.00002 -0.00002 0.00002 0.00003 -0.00010 -0.00009 0.00003 0.00005 -0.00087 -0.00102 -0.00068 -0.00083 0.00013 0.00006 -0.00005 -0.00012 0.00415 -0.00222 0.00473 -0.00164 -0.00003 -0.00011 0.00014 0.00006 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00414 0.00206 -0.00400 0.00221 -0.00013 -0.00005 -0.00006 0.00002 -0.00001 -0.00001 0.00001 0.00000 2.38072 2.39125 2.78085 2.68278 2.65187 2.79324 2.59841 2.80964 2.66417 2.72466 2.66069 2.65546 2.81441 2.68608 2.79711 2.06966 2.69241 2.06958 2.67719 2.06980 2.68276 2.06930 2.99120 2.67436 2.06842 2.06977 2.67765 2.06913 2.07019 1.93145 2.19556 2.15618 1.84504 2.10153 2.33662 1.86414 2.06879 2.35026 1.89307 2.28313 2.10698 1.89108 2.29377 2.09833 2.04893 2.05556 2.17870 2.09218 2.15866 2.03235 2.07172 2.12152 2.08994 2.07263 2.11124 2.09931 2.07235 2.11524 2.09559 2.15477 2.08727 2.04115 2.08559 2.08336 2.11423 2.12110 2.07505 2.08703 2.12853 2.07566 2.07900 2.10346 2.09192 2.08781 2.11261 2.08646 2.08411 0.00006 3.14158 -3.14130 0.00022 0.00000 -3.14153 3.14137 -0.00016 -0.00005 3.14137 -3.14139 0.00003 -0.00010 3.14153 3.14158 0.00002 0.00083 -3.14130 -3.14086 0.00020 -0.00006 -3.14155 3.14145 -0.00004 0.00014 -3.14158 -3.14136 0.00010 0.00010 -3.14159 -3.14152 -0.00002 3.14157 -0.00002 0.00001 -3.14157 3.14150 -0.00007 0.00003 -3.14155 3.14092 -0.00104 -0.00048 3.14074 0.00011 -3.14154 3.14151 -0.00014 -3.13844 -0.00194 0.00365 3.14015 -0.00001 3.14152 -3.14147 0.00005 0.00000 3.14159 3.14158 -0.00001 -0.00002 3.14159 3.14156 -0.00002 -0.00327 -3.13991 3.13868 0.00204 -0.00012 3.14154 3.14153 0.00001 0.00000 3.14159 -3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000360 0.000065 0.004574 0.000587 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.215301e-06 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 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 16 17 17 18 13 15 4 5 8 6 9 7 10 7 11 12 13 14 15 19 16 20 17 21 18 22 15 16 23 24 18 25 26 1.26 1.2651 1.4715 1.4197 1.4035 1.4783 1.375 1.4867 1.4101 1.4419 1.4079 1.4053 1.4897 1.4212 1.4804 1.0952 1.4246 1.0952 1.4169 1.0954 1.4197 1.0951 1.5834 1.4154 1.0946 1.0953 1.417 1.095 1.0955 -DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-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 4 4 5 3 3 6 3 3 7 4 4 7 5 5 6 3 3 13 4 4 15 5 5 16 6 6 17 7 7 18 1 1 8 8 8 16 2 2 9 10 10 14 11 11 18 12 12 17 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 8 8 6 9 9 7 10 10 7 11 11 6 12 12 13 14 14 15 19 19 16 20 20 17 21 21 18 22 22 8 15 15 16 23 23 9 13 13 14 24 24 18 25 25 17 26 26 110.6786 125.7844 123.537 105.6981 120.4382 133.8637 106.8062 118.5292 134.6646 108.4702 130.816 120.7138 108.3469 131.4244 120.2288 117.3942 117.7806 124.8252 119.8758 123.7269 116.3973 118.6979 121.5508 119.7513 118.757 120.9772 120.2658 118.7404 121.1838 120.0758 123.451 119.5953 116.9537 119.4908 119.405 121.1042 121.5345 118.9117 119.5537 121.9646 118.9447 119.0908 120.5219 119.8541 119.624 121.0381 119.5562 119.4056 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 6 6 3 3 10 10 3 3 7 7 4 4 11 11 4 4 7 7 5 5 6 6 3 3 14 14 3 3 13 13 4 4 19 19 5 5 20 20 6 6 21 21 7 7 22 22 1 1 8 8 8 8 23 23 11 11 25 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 18 18 18 6 9 6 9 7 10 7 10 13 14 13 14 7 11 7 11 15 19 15 19 6 12 6 12 16 20 16 20 5 12 5 12 17 21 17 21 18 22 18 22 1 15 1 15 16 23 16 23 2 13 2 13 14 24 14 24 18 25 18 25 17 26 17 26 2 9 2 9 10 24 10 24 12 26 12 0.0021 180.0054 -180.0036 -0.0002 -0.0021 -180.0037 180.0034 0.0018 0.0068 180.0066 -179.9996 0.0002 -0.0012 179.9984 179.9948 -0.0056 -0.0117 -180.0065 -180.0072 -0.002 0.0013 -179.9995 180.0033 0.0025 -0.0025 -180.0003 -180.0047 -0.0025 0.0 -179.9993 -179.9997 0.001 179.9998 0.0 -0.0006 -180.0004 180.0003 0.0007 -0.0005 -180.0002 180.0112 -0.0015 0.0114 179.9987 -0.0014 -180.0005 179.9984 -0.0008 -180.0571 0.0164 -0.0619 180.0115 0.0014 180.002 -180.0008 -0.0002 -0.0003 180.0007 179.9996 0.0005 -0.0004 180.0001 179.9993 -0.0003 0.0497 -180.0218 180.0619 -0.0096 0.0006 180.0 179.9997 -0.0009 0.0008 180.0004 -180.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 AuxInfo=1/0/N:18,17,16,12,11,10,14,9,7,6,5,8,4,15,3,13,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:26O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s1s8;s8;s2s9s13;s10s14;s11;s12s17;s9;s10;s11;s12;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.698601 0.000000 3.537730 4.007635 0.000000 4.119993 3.557792 1.457412 0.000000 4.791913 5.392918 1.401505 2.314709 0.000000 5.556276 4.927276 2.377052 1.472310 2.359974 0.000000 5.850618 5.843627 2.319476 2.311437 1.461102 1.427981 0.000000 2.360092 3.667207 1.371340 2.538743 2.451290 3.712896 3.643621 0.000000 3.707541 2.379808 2.416352 1.336505 3.569701 2.565300 3.630520 2.957278 0.000000 5.125067 6.305673 2.392368 3.616437 1.381874 3.722809 2.609839 2.834569 4.779349 0.000000 6.715217 5.638090 3.739099 2.611532 3.674666 1.381161 2.455622 5.044691 3.296612 4.994232 0.000000 7.212410 7.187600 3.674682 3.631904 2.581144 2.437807 1.383797 4.955421 4.910200 3.302365 2.853940 0.000000 1.219539 2.363784 2.403977 2.902140 3.738343 4.337170 4.686253 1.467672 2.608623 4.295135 5.503049 6.061139 0.000000 2.951161 4.899835 2.363732 3.760303 2.809913 4.700778 4.239751 1.388337 4.335666 2.466738 6.078552 5.372462 2.550183 0.000000 2.370344 1.222651 2.785540 2.441884 4.170603 3.879255 4.676175 2.567842 1.494140 5.101774 4.766990 6.039128 1.523737 3.889842 0.000000 4.352428 6.083350 2.719131 4.161492 2.396378 4.689656 3.824095 2.416548 5.068834 1.409572 6.044479 4.682077 3.811845 1.412953 4.970200 0.000000 7.924238 7.018688 4.683595 3.811269 4.221259 2.374826 2.780456 6.047757 4.658073 5.366033 1.396630 2.445530 6.704709 6.903066 6.103268 6.603439 0.000000 8.136812 7.685313 4.657974 4.202947 3.799985 2.761522 2.386620 6.010974 5.312929 4.676023 2.442101 1.398912 6.937899 6.607598 6.635434 6.032591 1.408044 0.000000 4.578372 2.652170 3.425775 2.128532 4.443238 2.912862 4.211661 4.040223 1.083304 5.728168 3.179534 5.350620 3.577598 5.418855 2.219619 6.118601 4.574042 5.482228 0.000000 6.196117 7.360434 3.392425 4.473017 2.158374 4.281345 2.955248 3.919070 5.713098 1.084760 5.409978 3.179591 5.379789 3.443588 6.148383 2.167120 5.510685 4.572916 6.601511 0.000000 6.844379 5.347577 4.299831 2.951736 4.518133 2.159516 3.447020 5.489743 3.187468 5.881787 1.084036 3.937953 5.673917 6.661753 4.674393 6.814075 2.160688 3.425566 2.718051 6.391862 0.000000 7.692469 7.980151 4.209750 4.469996 2.903612 3.434023 2.160456 5.354298 5.790804 3.156091 3.938545 1.084722 6.608180 5.501284 6.792795 4.561858 3.426244 2.158994 6.327462 2.682538 5.022515 0.000000 2.763401 5.161384 3.361859 4.683100 3.895209 5.730751 5.324306 2.160934 5.062548 3.440155 7.100083 6.452358 2.834795 1.085758 4.331876 2.165151 7.970002 7.693350 6.134990 4.325035 7.623818 6.543004 0.000000 5.056907 7.032248 3.806842 5.248117 3.379938 5.719390 4.745137 3.396389 6.144736 2.159231 7.053911 5.432943 4.702662 2.161449 5.964086 1.087757 7.517040 6.820315 7.200278 2.482614 7.861204 5.126839 2.476259 0.000000 8.855688 7.726912 5.719158 4.738387 5.307492 3.364755 3.867240 7.072553 5.426029 6.446718 2.152094 3.420754 7.639668 7.971489 6.908458 7.690493 1.087067 2.159568 5.158598 6.552386 2.485741 4.310429 9.032580 8.600328 0.000000 9.188281 8.770523 5.682603 5.288384 4.715783 3.848485 3.373990 7.017603 6.396143 5.421827 3.417487 2.153320 7.997248 7.519311 7.722374 6.817768 2.159311 1.087193 6.530770 5.131478 4.311254 2.480312 8.601420 7.511984 2.472456 0.000000 0.7898239 0.3606351 0.2475866 -9.93488 -9.93458 -9.93346 -9.93168 -9.93144 -9.93058 -9.93031 -9.93006 -9.92920 -9.92860 -9.92810 -9.92666 -9.92619 -1.00446 -0.97536 -0.85697 -0.80794 -0.77580 -0.75176 -0.71459 -0.70260 -0.67980 -0.64920 -0.60054 -0.59521 -0.56628 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6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13250 0.85913 0.98125 0.84431 1.10356 1.36042 0.91785 0.18752 0.40540 0.31626 1.13251 0.85912 0.98252 0.84400 1.25269 1.20966 0.91519 0.31829 0.29343 0.32058 1.17423 0.81351 0.75080 0.47569 0.95880 0.92067 0.77867 -0.04627 0.36018 0.22469 1.17436 0.81357 0.76463 0.37924 0.93161 0.94636 0.73987 -0.21370 -0.28261 0.21260 1.17427 0.81365 0.75808 0.37694 0.91942 0.94934 0.77838 -0.13751 -0.10896 0.20852 1.17428 0.81371 0.75303 0.41788 0.91186 0.93200 0.79254 -0.07262 -0.09635 0.22020 1.17431 0.81367 0.75625 0.42394 0.93842 0.91603 0.77501 -0.09886 -0.17179 0.21491 1.17423 0.81370 0.75515 0.40812 0.93538 0.93665 0.79799 -0.34570 -0.16371 0.21112 1.17433 0.81387 0.74934 0.61039 0.90728 0.97291 0.75660 0.23637 0.17846 0.22342 1.17433 0.81397 0.75314 0.55129 0.94007 0.94603 0.75098 0.19681 0.07740 0.22694 1.17432 0.81397 0.75297 0.54696 0.93034 0.95986 0.75390 0.03334 0.19713 0.22221 1.17431 0.81398 0.75137 0.54743 0.93137 0.95375 0.76246 0.04011 0.23866 0.23240 1.17449 0.81360 0.79121 0.36598 0.88243 0.94679 0.69481 0.08404 0.26268 0.16829 1.17435 0.81398 0.75492 0.56060 0.96353 0.92338 0.73969 0.19650 0.07330 0.21334 1.17453 0.81374 0.79332 0.35255 0.91123 0.90075 0.69976 0.04422 0.09348 0.16526 1.17440 0.81410 0.75664 0.51397 0.91293 0.94945 0.74798 -0.06503 0.16999 0.24227 1.17438 0.81410 0.75621 0.51804 0.93372 0.92921 0.75694 0.06535 0.05346 0.24006 1.17440 0.81409 0.75849 0.51679 0.94910 0.91965 0.74313 0.14570 -0.02339 0.23518 0.51599 0.19675 0.52012 0.22079 0.51961 0.21120 0.52040 0.21688 0.51455 0.20453 0.51831 0.24303 0.51862 0.23991 0.51895 0.24095 6.8761 2.9032 -0.0006 7.4639 -111.9968 -91.5665 -104.6302 -12.1608 -0.0054 -0.0115 -9.2656 11.1647 -1.8991 -12.1608 -0.0054 -0.0115 152.4054 38.2730 0.0110 33.8816 40.4084 -0.0138 -18.3001 -6.4895 -0.0007 0.0284 -3754.6420 -1634.1345 -111.2576 -153.3509 -0.0683 -119.8308 -0.1262 0.0134 0.0304 -903.6080 -654.9288 -339.4238 -0.0818 -0.0538 21.8597 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 0 224.1699999999999 AuxInfo=1/0/N:18,17,16,12,11,10,14,9,7,6,5,8,4,15,3,13,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:26O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s1s8;s8;s2s9s13;s10s14;s11;s12s17;s9;s10;s11;s12;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.817275 0.000000 3.645105 4.122755 0.000000 4.210433 3.625916 1.471453 0.000000 4.897920 5.529312 1.419694 2.378249 0.000000 5.643393 5.006580 2.351101 1.478307 2.374664 0.000000 5.974181 5.971639 2.333763 2.369626 1.486728 1.441912 0.000000 2.424028 3.764127 1.403519 2.559346 2.487385 3.716184 3.689803 0.000000 3.781526 2.398156 2.470997 1.375010 3.666662 2.625477 3.728946 2.989102 0.000000 5.205948 6.446948 2.432297 3.696950 1.410078 3.770893 2.673207 2.869395 4.884519 0.000000 6.821445 5.708693 3.739317 2.624611 3.712737 1.407941 2.476930 5.071310 3.352209 5.069146 0.000000 7.361744 7.326134 3.716652 3.701086 2.636269 2.468661 1.405299 5.033156 5.017722 3.408118 2.868524 0.000000 1.259961 2.458516 2.472455 2.952169 3.812580 4.384216 4.773150 1.489688 2.647881 4.355691 5.568196 6.172425 0.000000 2.998063 5.021773 2.418514 3.817251 2.851246 4.732207 4.303462 1.421234 4.402935 2.483517 6.136260 5.473088 2.580161 0.000000 2.462755 1.265057 2.857944 2.471916 4.264725 3.919205 4.765053 2.620036 1.480449 5.200875 4.807390 6.142157 1.583386 3.970008 0.000000 4.405171 6.213277 2.772208 4.234750 2.438642 4.735128 3.895796 2.450300 5.156802 1.424590 6.117920 4.797840 3.852289 1.415432 5.059183 0.000000 8.064311 7.115844 4.719184 3.861624 4.290287 2.430884 2.826042 6.113417 4.742169 5.479503 1.416855 2.469333 6.804351 7.000205 6.175025 6.719132 0.000000 8.292952 7.810926 4.706975 4.271713 3.873275 2.813868 2.430827 6.094760 5.416966 4.799852 2.460579 1.419664 7.054299 6.720114 6.731541 6.163781 1.416955 0.000000 4.651157 2.630825 3.492225 2.182329 4.560425 3.011503 4.334955 4.083652 1.095247 5.855815 3.271176 5.479906 3.621568 5.498181 2.198425 6.223831 4.683211 5.608198 0.000000 6.283839 7.514320 3.440514 4.569907 2.191798 4.351318 3.030799 3.964282 5.836625 1.095214 5.507657 3.305760 5.450906 3.466111 6.260259 2.185735 5.648552 4.721402 6.751813 0.000000 6.930804 5.380374 4.293410 2.943475 4.557405 2.183950 3.475819 5.501809 3.208973 5.954572 1.095359 3.963869 5.719248 6.708664 4.683225 6.879940 2.184424 3.452940 2.774147 6.490061 0.000000 7.854290 8.138585 4.266709 4.552499 2.961330 3.470548 2.183508 5.448716 5.911549 3.269535 3.963507 1.095077 6.733048 5.616051 6.913915 4.692149 3.458022 2.184684 6.468088 2.819641 5.058822 0.000000 2.750048 5.244742 3.412630 4.724945 3.945800 5.757959 5.394596 2.178421 5.099461 3.476325 7.151822 6.565273 2.822244 1.094556 4.378145 2.191390 8.066974 7.813923 6.180093 4.369126 7.658171 6.677766 0.000000 5.102115 7.166132 3.867530 5.329246 3.427248 5.774528 4.824490 3.438695 6.238314 2.177050 7.137754 5.560665 4.744015 2.170424 6.058059 1.095327 7.645307 6.965604 7.311125 2.498187 7.937462 5.271668 2.513496 0.000000 8.993216 7.807875 5.757633 4.785485 5.383888 3.425692 3.920865 7.139139 5.500468 6.569832 2.179667 3.455193 7.736801 8.072789 6.970119 7.813981 1.094955 2.177274 5.254710 6.703629 2.513992 4.353032 9.131843 8.738141 0.000000 9.354363 8.903362 5.741786 5.365887 4.796411 3.909329 3.423793 7.112931 6.507749 5.556533 3.447158 2.179463 8.123520 7.644028 7.827034 6.962883 2.175395 1.095545 6.663162 5.293234 4.349745 2.508871 8.737726 7.673977 2.496101 0.000000 0.7596011 0.3495360 0.2393824 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= 192 192 193 193 193 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 40872 LenC2= 7065 LenP2D= 24222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.60D-05 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -763.690480445499 -763.763201540536 -0.072721095037 -763.852084155453 -0.088882614917 -762.273230864317 1.578853291136 -763.784239338530 -1.511008474214 -763.916549498337 -0.132310159807 -763.935887495816 -0.019337997479 -763.940638270794 -0.004750774978 -763.941045348872 -0.000407078078 -763.941073452599 -0.000028103727 -763.941075423762 -0.000001971163 -763.941007135683 0.000068288079 -763.941007164368 -0.000000028684 -763.941007292043 -0.000000127676 -763.941007339619 -0.000000047576 -763.941007366165 -0.000000026546 -763.941007368077 -0.000000001912 -763.941007368176 -0.000000000099 -763.941007368187 -0.000000000011 -763.941007368176 0.000000000011 -763.941007368 20 7.614892777592e+02 -4.102435956506e+03 1.415462934131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.70526243e+00 1.14222469e+00 -2.32838436e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.064059156 0.009450914 0.000025115 -0.038264293 -0.048104417 -0.000043640 0.029410980 -0.007204151 0.000023455 0.013210779 0.004544998 0.000033791 0.004465964 -0.001840727 -0.000037741 -0.024315522 0.017490364 -0.000013121 0.000855681 -0.000917584 0.000012175 -0.006278260 -0.013041396 -0.000008574 -0.026890008 -0.021784507 0.000006484 0.000496573 0.016548486 0.000001824 0.001060131 -0.010362292 0.000011160 0.005765851 0.009028919 -0.000005533 0.034531141 0.010316907 -0.000026280 -0.003350256 0.025235314 -0.000010512 0.049147417 0.014818776 0.000026065 -0.007127572 0.003753376 0.000017362 0.014098509 -0.002435209 -0.000019497 0.010995178 -0.004049842 0.000013242 -0.000811371 -0.008919309 -0.000006699 0.004720514 0.005553850 0.000002381 -0.001802811 -0.007119402 -0.000000186 0.001639149 0.006862084 0.000001889 -0.006366728 -0.000364333 0.000006800 -0.001348586 0.004900116 -0.000008737 0.004554883 -0.003323440 0.000003156 0.005661814 0.000962505 -0.000004378 0.064059156 0.014878526 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -763.957413349744 -763.957423711328 -0.000010361584 -763.957412807160 0.000010904168 -763.957433891622 -0.000021084463 -763.957435803936 -0.000001912314 -763.957435873983 -0.000000070047 -763.957435895954 -0.000000021970 -763.957435898007 -0.000000002053 -763.957435898220 -0.000000000212 -763.957435898242 -0.000000000022 -763.957435898253 -0.000000000011 -763.957435898 11 7.602412379692e+02 -4.062822308648e+03 1.396404782792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.777762 -18.773178 -10.006398 -10.002487 -9.958681 -9.944386 -9.944123 -9.942391 -9.941604 -9.940140 -9.939882 -9.938509 -9.937247 -9.936265 -9.935981 -9.934408 -9.934306 -9.932910 -0.977734 -0.953520 -0.848685 -0.799731 -0.769725 -0.745319 -0.709654 -0.699472 -0.677943 -0.645502 -0.599882 -0.590868 -0.564098 -0.547000 -0.532789 -0.492676 -0.477358 -0.470992 -0.455994 -0.430919 -0.427968 -0.411272 -0.410300 -0.408717 -0.398463 -0.389552 -0.379737 -0.375516 -0.371250 -0.349759 -0.345774 -0.335880 -0.332316 -0.327606 -0.322155 -0.306241 -0.280263 -0.255661 -0.240050 -0.233683 -0.225708 -0.204716 -0.158584 -0.110487 -0.073097 -0.056167 -0.033864 -0.001976 0.021643 0.070922 0.079271 0.087351 0.100837 0.102397 0.107106 0.119111 0.123211 0.130218 0.143916 0.144799 0.149683 0.171615 0.173062 0.178844 0.192248 0.200460 0.203925 0.219225 0.231309 0.237374 0.247000 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13258 0.85906 0.98468 0.86337 1.07632 1.35105 0.92053 0.20444 0.40889 0.32878 1.13259 0.85906 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0.91030 0.73223 0.18996 0.07624 0.21573 1.17463 0.81379 0.79047 0.39039 0.89990 0.87746 0.68812 0.02755 0.07605 0.17624 1.17442 0.81412 0.75668 0.52054 0.90661 0.94554 0.74637 -0.05795 0.16104 0.24371 1.17441 0.81413 0.75599 0.52927 0.92481 0.92392 0.75342 0.06447 0.05263 0.24309 1.17444 0.81412 0.75886 0.52828 0.94194 0.91284 0.73740 0.13972 -0.02240 0.23798 0.50947 0.20955 0.51498 0.23022 0.51489 0.22462 0.51533 0.22683 0.51018 0.21071 0.51446 0.24975 0.51458 0.24748 0.51481 0.24939 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 O O C C C C C C C C C C C C C C C C H H H H H H H H -0.129704 -0.157824 -0.349821 0.418019 0.254253 0.168545 0.261897 0.432885 -0.566687 -0.405685 -0.387011 -0.427903 -0.168093 -0.400636 0.085409 -0.211085 -0.236142 -0.223175 0.280976 0.254802 0.260487 0.257847 0.279105 0.235789 0.237947 0.235807 0.00000 2.88322944e+00 1.22984555e+00 3.58293457e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.3284 3.1260 0.0009 7.9673 -112.6054 -91.4904 -105.6892 -13.0755 -0.0054 -0.0064 -9.3438 11.7713 -2.4275 -13.0755 -0.0054 -0.0064 166.8737 43.0546 0.0444 36.9212 43.1889 0.0212 -17.8555 -6.4225 0.0160 0.0096 -3870.1546 -1691.9989 -113.5189 -171.9297 -0.0469 -134.2668 -0.0106 0.0344 0.0743 -938.7626 -680.4815 -353.4197 -0.0294 -0.0188 21.0813 0 -763.9574359 5.307E-9 1.398E-4 -6.9468728,8.7516582,-1.8047853,-9.7212974,-0.0039839,-0.0047627 C01 [X(C16H8O2)] 2.8832294 1.2298455 0.0003583 @ 0.000328960 -0.000074138 0.000004844 -0.000243257 -0.000266153 0.000050964 -0.000342258 0.000091718 0.000001802 0.000275735 -0.000042416 0.000004194 -0.000052135 0.000162036 0.000001416 -0.000031515 0.000002717 -0.000007345 0.000011457 -0.000024142 -0.000000231 0.000027312 -0.000272871 0.000002782 -0.000247054 -0.000074784 0.000053423 0.000225753 -0.000245877 -0.000002454 0.000130733 -0.000046658 -0.000000234 -0.000068725 0.000048772 0.000001260 -0.000120842 -0.000123950 0.000023205 0.000171481 0.000240986 0.000001959 0.000259244 0.000650105 -0.000133397 -0.000306196 -0.000005009 0.000000562 -0.000108205 -0.000029566 -0.000000662 0.000013779 -0.000001989 0.000000602 0.000109093 0.000056290 -0.000002821 -0.000032448 -0.000007508 0.000000116 -0.000010753 0.000054539 -0.000000341 0.000012792 -0.000035021 -0.000000026 -0.000021528 -0.000054202 -0.000000227 0.000049558 -0.000028234 0.000000322 0.000004092 0.000018327 0.000000408 -0.000035074 0.000007026 -0.000000120 224.1699999999999 AuxInfo=1/0/N:18,17,16,12,11,10,14,9,7,6,5,8,4,15,3,13,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:26O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s1s8;s8;s2s9s13;s10s14;s11;s12s17;s9;s10;s11;s12;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000021481 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C16H8O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:18,17,16,12,11,10,14,9,7,6,5,8,4,15,3,13,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:26O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s1s8;s8;s2s9s13;s10s14;s11;s12s17;s9;s10;s11;s12;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4721.inp" -scrdir="/scratch/" chk=000021481-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 000021481 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 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 0 0 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 (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| 0.000650 0.000140 0.001710 0.000506 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -1.290390e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1142.2188427401 196 464 196 60 60 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 26 26 26 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 0 224.1699999999999 AuxInfo=1/0/N:18,17,16,12,11,10,14,9,7,6,5,8,4,15,3,13,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:26O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s1s8;s8;s2s9s13;s10s14;s11;s12s17;s9;s10;s11;s12;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.817274 0.000000 3.645105 4.122755 0.000000 4.210433 3.625915 1.471452 0.000000 4.897921 5.529312 1.419694 2.378249 0.000000 5.643394 5.006580 2.351101 1.478307 2.374664 0.000000 5.974181 5.971638 2.333763 2.369625 1.486728 1.441912 0.000000 2.424028 3.764126 1.403519 2.559345 2.487386 3.716184 3.689803 0.000000 3.781526 2.398155 2.470998 1.375011 3.666663 2.625477 3.728946 2.989102 0.000000 5.205949 6.446948 2.432297 3.696950 1.410078 3.770893 2.673207 2.869395 4.884520 0.000000 6.821446 5.708693 3.739317 2.624612 3.712737 1.407941 2.476931 5.071310 3.352210 5.069147 0.000000 7.361745 7.326134 3.716652 3.701086 2.636269 2.468661 1.405299 5.033157 5.017723 3.408119 2.868524 0.000000 1.259961 2.458515 2.472455 2.952169 3.812581 4.384216 4.773150 1.489688 2.647881 4.355692 5.568196 6.172425 0.000000 2.998064 5.021773 2.418514 3.817251 2.851246 4.732207 4.303463 1.421235 4.402936 2.483517 6.136261 5.473088 2.580162 0.000000 2.462755 1.265056 2.857945 2.471916 4.264726 3.919205 4.765053 2.620036 1.480449 5.200876 4.807390 6.142158 1.583387 3.970009 0.000000 4.405172 6.213277 2.772208 4.234750 2.438642 4.735128 3.895796 2.450301 5.156802 1.424590 6.117920 4.797840 3.852290 1.415432 5.059184 0.000000 8.064311 7.115844 4.719184 3.861624 4.290287 2.430884 2.826042 6.113417 4.742169 5.479503 1.416854 2.469332 6.804351 7.000205 6.175025 6.719132 0.000000 8.292952 7.810926 4.706974 4.271713 3.873274 2.813867 2.430826 6.094759 5.416966 4.799852 2.460579 1.419664 7.054298 6.720114 6.731541 6.163781 1.416955 0.000000 4.651156 2.630824 3.492224 2.182329 4.560425 3.011504 4.334955 4.083651 1.095246 5.855815 3.271176 5.479906 3.621567 5.498181 2.198425 6.223831 4.683211 5.608197 0.000000 6.283840 7.514320 3.440515 4.569906 2.191797 4.351318 3.030799 3.964283 5.836626 1.095214 5.507658 3.305760 5.450906 3.466112 6.260260 2.185735 5.648551 4.721402 6.751813 0.000000 6.930804 5.380374 4.293410 2.943475 4.557405 2.183950 3.475818 5.501809 3.208973 5.954572 1.095358 3.963869 5.719248 6.708664 4.683225 6.879940 2.184424 3.452940 2.774147 6.490061 0.000000 7.854291 8.138584 4.266709 4.552498 2.961330 3.470547 2.183508 5.448716 5.911549 3.269535 3.963507 1.095076 6.733048 5.616052 6.913915 4.692149 3.458021 2.184683 6.468088 2.819641 5.058821 0.000000 2.750048 5.244741 3.412630 4.724944 3.945800 5.757958 5.394596 2.178420 5.099460 3.476325 7.151822 6.565273 2.822244 1.094555 4.378145 2.191390 8.066973 7.813923 6.180092 4.369127 7.658170 6.677766 0.000000 5.102116 7.166131 3.867529 5.329245 3.427247 5.774528 4.824489 3.438695 6.238314 2.177050 7.137754 5.560665 4.744015 2.170424 6.058059 1.095326 7.645307 6.965604 7.311124 2.498187 7.937461 5.271668 2.513496 0.000000 8.993216 7.807874 5.757633 4.785485 5.383888 3.425692 3.920865 7.139138 5.500467 6.569831 2.179666 3.455192 7.736801 8.072789 6.970119 7.813980 1.094955 2.177274 5.254710 6.703628 2.513992 4.353031 9.131842 8.738140 0.000000 9.354363 8.903362 5.741785 5.365887 4.796411 3.909329 3.423793 7.112931 6.507749 5.556533 3.447158 2.179463 8.123520 7.644028 7.827034 6.962883 2.175395 1.095546 6.663162 5.293234 4.349744 2.508870 8.737725 7.673977 2.496100 0.000000 C16H8O2 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 0 224.1699999999999 AuxInfo=1/0/N:18,17,16,12,11,10,14,9,7,6,5,8,4,15,3,13,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:26O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s1s8;s8;s2s9s13;s10s14;s11;s12s17;s9;s10;s11;s12;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7596010 0.3495360 0.2393824 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 40872 LenC2= 7065 LenP2D= 24222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.60D-05 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -763.710921222695 -763.768659741896 -0.057738519201 -763.861829534826 -0.093169792931 -762.095168241963 1.766661292863 -763.795471810748 -1.700303568785 -763.904672459222 -0.109200648474 -763.915568940980 -0.010896481758 -763.948572520213 -0.033003579233 -763.957028207703 -0.008455687490 -763.957365840930 -0.000337633227 -763.957458988115 -0.000093147185 -763.957466254134 -0.000007266019 -763.957431961865 0.000034292269 -763.957431286948 0.000000674917 -763.957432168920 -0.000000881972 -763.957432191097 -0.000000022177 -763.957432235519 -0.000000044422 -763.957432240840 -0.000000005320 -763.957432241102 -0.000000000262 -763.957432241133 -0.000000000032 -763.957432241143 -0.000000000010 -763.957432241 21 7.602412558051e+02 -4.062822328008e+03 1.396404797222e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 939524096 MDV= 753017104 LenX= 753017104 LenY= 752978247 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= 19306 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200949. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.01D-14 1.23D-09 XBig12= 1.35D+03 2.04D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.01D-14 1.23D-09 XBig12= 2.52D+02 2.26D+00. 78 vectors produced by pass 2 Test12= 1.01D-14 1.23D-09 XBig12= 1.92D+00 1.38D-01. 78 vectors produced by pass 3 Test12= 1.01D-14 1.23D-09 XBig12= 1.40D-03 2.98D-03. 70 vectors produced by pass 4 Test12= 1.01D-14 1.23D-09 XBig12= 4.53D-07 6.38D-05. 17 vectors produced by pass 5 Test12= 1.01D-14 1.23D-09 XBig12= 6.27D-11 6.42D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.23D-09 XBig12= 1.07D-14 9.49D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 401 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.891 -6.511 219.600 -0.002 0.011 65.022 726.506 -93.284 542.175 0.008 0.018 99.612 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1687.600S 2017-04-26T08:38:41.000+02:00 -18.77776 -18.77318 -10.00640 -10.00249 -9.95868 -9.94439 -9.94412 -9.94239 -9.94160 -9.94014 -9.93988 -9.93851 -9.93725 -9.93627 -9.93598 -9.93441 -9.93431 -9.93291 -0.97773 -0.95352 -0.84868 -0.79973 -0.76972 -0.74532 -0.70965 -0.69947 -0.67794 -0.64550 -0.59988 -0.59087 -0.56410 -0.54700 -0.53279 -0.49268 -0.47736 -0.47099 -0.45599 -0.43092 -0.42797 -0.41127 -0.41030 -0.40872 -0.39846 -0.38955 -0.37974 -0.37552 -0.37125 -0.34976 -0.34577 -0.33588 -0.33232 -0.32761 -0.32215 -0.30624 -0.28026 -0.25566 -0.24005 -0.23368 -0.22571 -0.20472 -0.15858 -0.11049 -0.07310 -0.05617 -0.03386 -0.00198 0.02164 0.07092 0.07927 0.08735 0.10084 0.10240 0.10711 0.11911 0.12321 0.13022 0.14392 0.14480 0.14968 0.17161 0.17306 0.17884 0.19225 0.20046 0.20393 0.21922 0.23131 0.23737 0.24700 0.25114 0.25791 0.26188 0.26531 0.27060 0.28728 0.29496 0.29542 0.30243 0.30283 0.31568 0.31872 0.32861 0.33163 0.34008 0.34189 0.34765 0.35299 0.35908 0.36810 0.37146 0.37727 0.38231 0.39100 0.39664 0.39900 0.40284 0.41018 0.41279 0.43171 0.44286 0.44844 0.46788 0.48324 0.48343 0.48844 0.49533 0.50936 0.52266 0.53448 0.55417 0.56349 0.57470 0.57755 0.58439 0.58602 0.61885 0.62853 0.63559 0.65760 0.67621 0.68525 0.71656 0.73243 0.73736 0.77762 0.78551 0.78933 0.81612 0.82402 0.84883 0.87411 0.90876 0.92110 0.93033 0.94326 0.95512 0.96606 0.99040 1.00289 1.00928 1.06120 1.08980 1.10416 1.11758 1.12073 1.14398 1.15678 1.17332 1.19157 1.20319 1.24075 1.24528 1.30080 1.34188 1.42471 1.44173 1.66857 1.69448 22.20626 22.42809 22.46901 22.50804 22.54925 22.55680 22.58412 22.60216 22.60544 22.65792 22.67438 22.70199 22.71582 22.73355 22.77763 22.79955 41.52685 41.53975 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 O O C C C C C C C C C C C C C C C C H H H H H H H H -0.129705 -0.157824 -0.349790 0.418041 0.254222 0.168561 0.261882 0.432868 -0.566695 -0.405683 -0.387017 -0.427903 -0.168093 -0.400626 0.085409 -0.211086 -0.236143 -0.223175 0.280977 0.254799 0.260487 0.257847 0.279101 0.235790 0.237947 0.235808 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C C C C C C C C C C C -0.129705 -0.157824 -0.349790 0.418041 0.254222 0.168561 0.261882 0.432868 -0.285719 -0.150884 -0.126529 -0.170056 -0.168093 -0.121524 0.085409 0.024704 0.001804 0.012633 0.00000 -2.89034790e+00 1.21303913e+00 -3.58130419e-04 2.96891392e+02 -6.51097308e+00 2.19600048e+02 -1.75197847e-03 1.06803382e-02 6.50222718e+01 -0.0003 0.0004 0.0007 6.9075 9.8258 11.5368 58.9456 86.7919 117.0394 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.9385 86.7724 117.0382 176.5124 177.8455 193.8545 277.8884 286.3672 338.9154 358.4385 394.3148 408.3770 432.7230 462.5365 467.4196 510.5528 521.6960 576.8641 588.6886 638.7226 641.2972 646.0992 683.4289 744.8376 771.0540 786.0523 793.6473 798.8951 799.3225 860.1412 895.6544 905.2347 918.5086 943.0531 946.0764 962.3749 995.2088 998.1844 1020.1630 1042.6040 1068.5823 1101.2304 1151.1030 1171.2439 1175.7056 1189.1612 1219.2563 1258.8295 1267.0241 1288.8099 1321.1780 1375.1590 1399.6633 1431.3063 1447.6659 1471.0674 1475.1043 1549.2287 1583.2099 1584.9371 1606.5376 1616.3724 1627.1103 1644.7069 3131.5890 3135.9655 3139.3785 3148.4513 3150.8185 3153.1631 3168.5936 3169.9755 11.6197 6.4365 4.3945 4.8809 5.7027 4.3301 4.5032 5.8199 14.6783 9.3814 4.5142 10.1073 3.5843 4.4226 7.6252 4.1352 5.9166 8.1110 3.9666 5.9403 6.1511 3.3696 6.7016 1.9136 1.9976 5.0364 2.2843 7.0749 1.9815 2.3566 1.6334 6.0929 1.7772 7.7713 1.5893 1.4473 1.3623 1.3810 2.2149 2.4877 2.6362 2.3432 2.0005 1.4455 1.6020 1.4697 2.0913 4.1968 1.9761 1.8695 2.0542 7.9586 2.9660 2.4685 3.2692 3.1268 4.2032 10.9125 7.0023 8.3028 8.7576 7.4748 9.6670 8.9965 1.0860 1.0875 1.0902 1.0932 1.0947 1.0926 1.1002 1.0979 0.0238 0.0286 0.0355 0.0896 0.1063 0.0959 0.2049 0.2812 0.9934 0.7101 0.4135 0.9931 0.3954 0.5575 0.9816 0.6351 0.9488 1.5903 0.8099 1.4278 1.4905 0.8288 1.8442 0.6255 0.6997 1.8335 0.8477 2.6604 0.7459 1.0272 0.7720 2.9417 0.8834 4.0721 0.8381 0.7898 0.7950 0.8107 1.3581 1.5932 1.7736 1.6742 1.5618 1.1684 1.3047 1.2245 1.8317 3.9183 1.8691 1.8296 2.1126 8.8673 3.4235 2.9796 4.0367 3.9867 5.3886 15.4314 10.3412 12.2885 13.3174 11.5062 15.0791 14.3385 6.2748 6.3011 6.3304 6.3847 6.4033 6.4005 6.5083 6.4999 0.0410 0.5353 2.8343 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