Gaussian 09 GINC-KIMIK2029 CBGUSER 000299198 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.13849999999996 0 1 AuxInfo=1/0/N:14,9,13,12,11,10,8,6,7,3,4,2,5,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:28OC3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5s6;s2;s3;s4;s8;s10s11;s1;s13;s6;s7;s8;s9;s9;s9;s10;s11;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22718.inp" -scrdir="/scratch/" chk=000299198.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000299198 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 2 3 3 4 4 5 6 6 7 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 14 5 13 3 4 8 5 9 6 10 7 7 15 16 11 17 18 19 20 12 21 12 22 23 14 24 25 26 27 28 1.3804 1.4619 1.4309 1.4227 1.4361 1.3941 1.4933 1.4267 1.433 1.4237 1.3731 1.09 1.0854 1.3703 1.0889 1.1024 1.0983 1.0983 1.3702 1.089 1.4272 1.089 1.0877 1.5169 1.1033 1.1033 1.0954 1.0991 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 4 2 2 5 2 2 6 1 1 3 4 4 7 5 5 6 2 2 11 3 3 3 18 18 19 4 4 12 8 8 12 10 10 11 1 1 1 14 14 24 13 13 13 26 26 27 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 4 8 8 5 9 9 6 10 10 3 7 7 7 15 15 6 16 16 11 17 17 18 19 20 19 20 20 12 21 21 12 22 22 11 23 23 14 24 25 24 25 25 26 27 28 27 28 28 118.4327 119.6492 122.0894 118.2614 118.4525 121.2288 120.3187 119.6307 119.5687 120.8006 114.2224 123.5397 122.2379 120.8986 118.7527 120.3487 119.1312 120.4434 120.4254 120.9043 118.6822 120.4134 111.6293 111.3882 111.3872 106.9633 106.9628 108.28 120.6639 118.4616 120.8745 120.6024 120.8427 118.5549 119.9993 121.1929 118.8078 102.9687 108.5754 108.5755 112.7159 112.7156 110.8514 111.4249 111.1891 111.1899 108.1699 108.1702 106.4982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 5 5 5 4 4 8 8 3 3 8 8 3 3 4 4 2 2 9 9 2 2 2 5 5 5 2 2 10 10 2 2 6 6 1 1 3 3 4 4 15 15 2 2 17 17 4 4 21 21 8 8 22 22 1 1 1 24 24 24 25 25 25 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 5 5 13 13 13 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 3 7 14 24 25 5 9 5 9 6 10 6 10 11 17 11 17 1 7 1 7 18 19 20 18 19 20 7 15 7 15 12 21 12 21 6 16 6 16 5 16 5 16 12 22 12 22 11 23 11 23 10 23 10 23 26 27 28 26 27 28 26 27 28 -179.9866 0.0149 179.995 -60.3061 60.2965 -0.0001 -179.9994 -179.9996 0.0012 0.0007 -179.9989 -179.9999 0.0006 179.9984 -0.002 -0.0011 179.9986 -179.9987 -0.0002 0.0006 179.9991 -179.9897 -60.4931 60.515 0.0111 119.5077 -119.4842 -0.0009 179.999 179.9986 -0.0015 0.0005 -179.9992 -179.999 0.0013 179.9983 -0.0014 0.0 -179.9997 0.0005 -179.9997 -179.9994 0.0004 0.0005 -179.9998 -179.9992 0.0005 -0.0012 179.9986 179.9986 -0.0016 0.0007 -179.9991 -179.999 0.0012 -179.9883 -59.232 59.2542 63.2174 -176.0262 -57.5401 -63.1941 57.5623 176.0485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5879 LenP2D= 20055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.09D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00542 0.00855 0.00873 0.01481 0.01687 0.01704 0.01721 0.01879 0.01926 0.01940 0.01952 0.01954 0.02058 0.02061 0.02078 0.02101 0.02172 0.02206 0.02285 0.05483 0.05526 0.05768 0.05851 0.07189 0.07297 0.10885 0.13294 0.13467 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16017 0.16118 0.16379 0.21983 0.22039 0.22400 0.22506 0.24397 0.24646 0.25000 0.25006 0.25165 0.28412 0.30701 0.31650 0.33285 0.33318 0.33443 0.33786 0.33789 0.33860 0.33875 0.34130 0.34823 0.34884 0.34931 0.34943 0.34983 0.35125 0.35414 0.36967 0.38426 0.39130 0.39817 0.40468 0.41394 0.42819 0.46468 0.48851 0.49069 0.50581 0.51023 RFO step: Lambda=-1.97210309D-06. 1 2 0.00081806 0.00000052 0.00000051 0.00000035 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 A49 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 2.66278 2.78855 2.72250 2.74280 2.71866 2.66523 2.86630 2.70207 2.71004 2.71019 2.63352 2.07181 2.06697 2.63887 2.06859 2.07778 2.09186 2.09172 2.63724 2.07312 2.70571 2.07131 2.07029 2.88516 2.09663 2.09652 2.08872 2.08512 2.08510 2.07078 2.09988 2.12543 2.05788 2.06733 2.11419 2.10166 2.07421 2.08819 2.12079 2.02865 2.13420 2.12034 2.10957 2.07932 2.09430 2.09505 2.10117 2.08696 2.11510 2.08192 2.08616 1.92924 1.94267 1.94291 1.88800 1.88789 1.87076 2.11107 2.06986 2.10225 2.10513 2.09394 2.08412 2.08900 2.10402 2.09017 1.85981 1.91310 1.91302 1.94014 1.94054 1.89695 1.92124 1.93090 1.93067 1.89443 1.89434 1.89132 -3.14151 -0.00067 3.14078 -1.04133 1.03927 0.00014 3.14087 -3.14091 -0.00018 -0.00032 3.14142 3.14075 -0.00070 3.14154 0.00044 0.00048 -3.14063 3.14106 0.00022 0.00033 -3.14051 -3.14082 -1.04223 1.04374 -0.00011 2.09848 -2.09873 0.00013 -3.14145 3.14158 0.00000 0.00048 -3.14085 -3.14096 0.00089 -3.14120 -0.00014 -0.00041 3.14065 0.00022 -3.14084 -3.14138 0.00074 -0.00003 -3.14153 3.14107 -0.00042 -0.00003 3.14150 3.14130 -0.00036 -0.00020 3.14146 3.14129 -0.00023 3.14129 -1.04817 1.04781 1.05771 -3.13174 -1.03577 -1.05818 1.03555 3.13152 0.00054 -0.00038 0.00022 0.00017 -0.00004 0.00006 0.00012 -0.00008 -0.00008 -0.00010 0.00004 0.00000 -0.00010 0.00018 -0.00005 -0.00009 -0.00008 -0.00007 0.00011 -0.00003 -0.00017 -0.00004 -0.00003 0.00010 0.00002 0.00002 0.00000 -0.00004 -0.00004 0.00017 -0.00008 0.00015 -0.00007 -0.00001 -0.00006 0.00007 -0.00004 -0.00002 0.00005 0.00002 -0.00006 0.00004 0.00011 -0.00006 -0.00005 -0.00003 0.00009 -0.00006 0.00007 0.00005 -0.00011 0.00008 -0.00004 -0.00004 -0.00001 -0.00001 0.00002 0.00005 0.00009 -0.00013 -0.00004 -0.00008 0.00012 0.00001 -0.00014 0.00012 0.00015 0.00001 -0.00001 -0.00009 -0.00008 0.00003 0.00010 0.00000 0.00000 -0.00004 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00005 -0.00004 -0.00005 0.00004 0.00005 0.00004 0.00066 -0.00048 -0.00051 0.00022 -0.00070 -0.00017 0.00011 -0.00009 -0.00060 -0.00043 -0.00020 -0.00009 -0.00009 0.00012 -0.00001 -0.00018 -0.00010 -0.00010 0.00012 -0.00008 -0.00074 -0.00008 -0.00011 0.00014 0.00005 0.00004 0.00008 -0.00021 -0.00020 -0.00037 -0.00006 -0.00004 0.00010 0.00007 -0.00009 0.00002 -0.00018 -0.00026 0.00045 -0.00012 -0.00006 0.00017 0.00020 0.00028 -0.00048 -0.00020 0.00041 -0.00021 0.00007 0.00036 -0.00043 -0.00031 -0.00033 -0.00033 0.00061 0.00060 -0.00018 0.00018 0.00024 -0.00041 -0.00008 -0.00049 0.00057 0.00000 -0.00051 0.00051 0.00043 0.00032 0.00036 -0.00026 -0.00028 -0.00053 -0.00044 0.00004 0.00004 0.00000 -0.00001 0.00038 0.00012 0.00006 0.00012 0.00024 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00007 -0.00002 -0.00004 0.00001 0.00002 0.00036 -0.00030 0.00000 0.00034 -0.00033 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00005 0.00005 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00029 0.00024 -0.00054 -0.00080 -0.00027 0.00051 0.00025 0.00078 0.00096 -0.00106 0.00098 0.00057 0.00029 0.00008 0.00043 -0.00016 0.00006 -0.00002 0.00025 0.00008 -0.00022 0.00046 -0.00014 -0.00016 -0.00016 -0.00015 0.00030 -0.00001 -0.00009 -0.00004 -0.00001 0.00028 0.00008 0.00009 -0.00006 0.00003 0.00003 0.00073 -0.00026 0.00066 -0.00041 -0.00002 -0.00002 0.00004 -0.00008 0.00008 0.00000 -0.00009 -0.00004 0.00014 0.00034 -0.00036 0.00002 -0.00012 0.00041 -0.00029 0.00035 0.00027 -0.00062 0.00063 -0.00012 -0.00014 -0.00029 -0.00028 0.00017 0.00013 0.00056 -0.00069 -0.00017 -0.00041 0.00058 0.00002 -0.00073 0.00071 0.00050 0.00041 0.00020 -0.00057 -0.00053 0.00002 0.00060 0.00002 0.00004 -0.00022 -0.00022 -0.00025 -0.00050 -0.00023 -0.00095 -0.00112 -0.00072 -0.00007 0.00007 0.00000 0.00013 0.00008 0.00008 0.00002 0.00002 -0.00008 -0.00008 -0.00002 -0.00002 0.00027 0.00001 0.00013 -0.00013 0.00004 0.00002 0.00006 0.00018 0.00016 0.00020 -0.00003 -0.00005 -0.00003 -0.00006 -0.00002 -0.00002 -0.00001 -0.00002 -0.00024 -0.00027 0.00004 0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00008 0.00020 -0.00007 -0.00040 -0.00028 -0.00055 0.00033 0.00045 0.00018 0.00162 -0.00154 0.00047 0.00079 -0.00041 -0.00008 0.00054 -0.00026 -0.00054 -0.00045 0.00005 -0.00001 -0.00031 0.00057 -0.00015 -0.00034 -0.00025 -0.00025 0.00042 -0.00008 -0.00083 -0.00012 -0.00012 0.00042 0.00012 0.00013 0.00002 -0.00017 -0.00017 0.00036 -0.00032 0.00063 -0.00031 0.00005 -0.00011 0.00006 -0.00027 -0.00018 0.00045 -0.00021 -0.00010 0.00031 0.00054 -0.00007 -0.00047 -0.00032 0.00082 -0.00050 0.00042 0.00063 -0.00105 0.00032 -0.00045 -0.00047 0.00032 0.00032 -0.00001 0.00030 0.00080 -0.00110 -0.00025 -0.00091 0.00115 0.00002 -0.00124 0.00122 0.00093 0.00073 0.00056 -0.00083 -0.00081 -0.00051 0.00016 0.00006 0.00008 -0.00022 -0.00022 0.00013 -0.00038 -0.00017 -0.00083 -0.00088 -0.00072 -0.00003 0.00007 0.00002 0.00013 0.00006 0.00008 0.00000 0.00002 -0.00008 -0.00007 -0.00002 -0.00001 0.00020 -0.00001 0.00009 -0.00012 0.00007 0.00039 -0.00024 0.00018 0.00050 -0.00013 -0.00004 -0.00005 -0.00005 -0.00007 -0.00001 -0.00002 0.00000 0.00000 -0.00019 -0.00022 0.00004 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00009 0.00017 -0.00094 -0.00108 -0.00082 0.00083 0.00070 0.00096 2.66440 2.78700 2.72297 2.74359 2.71825 2.66514 2.86684 2.70181 2.70950 2.70974 2.63357 2.07179 2.06666 2.63944 2.06844 2.07744 2.09161 2.09147 2.63766 2.07304 2.70488 2.07119 2.07017 2.88557 2.09676 2.09666 2.08873 2.08494 2.08493 2.07114 2.09956 2.12606 2.05757 2.06738 2.11409 2.10172 2.07394 2.08801 2.12124 2.02843 2.13410 2.12065 2.11011 2.07924 2.09383 2.09474 2.10198 2.08647 2.11552 2.08255 2.08511 1.92957 1.94222 1.94244 1.88832 1.88821 1.87075 2.11137 2.07066 2.10115 2.10488 2.09303 2.08528 2.08902 2.10278 2.09138 1.86074 1.91383 1.91358 1.93931 1.93974 1.89643 1.92139 1.93097 1.93075 1.89420 1.89412 1.89146 3.14130 -0.00084 3.13995 -1.04221 1.03855 0.00011 3.14095 -3.14088 -0.00005 -0.00026 3.14149 3.14076 -0.00068 3.14147 0.00037 0.00046 -3.14064 3.14126 0.00021 0.00042 -3.14064 -3.14076 -1.04184 1.04351 0.00006 2.09898 -2.09886 0.00010 -3.14150 3.14153 -0.00007 0.00047 -3.14087 -3.14096 0.00089 -3.14139 -0.00036 -0.00037 3.14066 0.00021 -3.14083 -3.14137 0.00077 -0.00002 -3.14152 3.14107 -0.00042 -0.00003 3.14150 3.14131 -0.00035 -0.00021 3.14146 3.14129 -0.00023 3.14134 -1.04826 1.04798 1.05677 -3.13283 -1.03658 -1.05735 1.03624 3.13248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000543 0.000083 0.003375 0.000818 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.199380e-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 1 2 2 2 3 3 4 4 5 6 6 7 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 14 5 13 3 4 8 5 9 6 10 7 7 15 16 11 17 18 19 20 12 21 12 22 23 14 24 25 26 27 28 1.4091 1.4756 1.4407 1.4514 1.4387 1.4104 1.5168 1.4299 1.4341 1.4342 1.3936 1.0964 1.0938 1.3964 1.0947 1.0995 1.107 1.1069 1.3956 1.097 1.4318 1.0961 1.0955 1.5268 1.1095 1.1094 1.1053 1.1034 1.1034 -DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 5 3 3 4 2 2 5 2 2 6 1 1 3 4 4 7 5 5 6 2 2 11 3 3 3 18 18 19 4 4 12 8 8 12 10 10 11 1 1 1 14 14 24 13 13 13 26 26 27 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 4 8 8 5 9 9 6 10 10 3 7 7 7 15 15 6 16 16 11 17 17 18 19 20 19 20 20 12 21 21 12 22 22 11 23 23 14 24 25 24 25 25 26 27 28 27 28 28 118.647 120.314 121.7781 117.9079 118.4492 121.1344 120.4164 118.8433 119.6446 121.5121 116.2328 122.2808 121.4864 120.8694 119.136 119.9946 120.0377 120.388 119.5743 121.1862 119.2854 119.5283 110.5374 111.3069 111.3208 108.1743 108.1683 107.1865 120.9556 118.5944 120.4501 120.615 119.9737 119.4114 119.6908 120.5514 119.7578 106.5592 109.6123 109.608 111.162 111.185 108.687 110.0787 110.6325 110.6191 108.5426 108.538 108.3649 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0002|-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 = 0.0|-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 13 13 5 5 5 4 4 8 8 3 3 8 8 3 3 4 4 2 2 9 9 2 2 2 5 5 5 2 2 10 10 2 2 6 6 1 1 3 3 4 4 15 15 2 2 17 17 4 4 21 21 8 8 22 22 1 1 1 24 24 24 25 25 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 5 5 13 13 13 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 3 7 14 24 25 5 9 5 9 6 10 6 10 11 17 11 17 1 7 1 7 18 19 20 18 19 20 7 15 7 15 12 21 12 21 6 16 6 16 5 16 5 16 12 22 12 22 11 23 11 23 10 23 10 23 26 27 28 26 27 28 26 27 180.0048 -0.0387 179.9536 -59.6639 59.5459 0.0083 179.9587 -179.9607 -0.0103 -0.0183 179.9899 179.9519 -0.0399 179.9971 0.025 0.0274 -179.9448 179.9694 0.0126 0.0187 -179.9382 -179.9559 -59.7155 59.802 -0.0064 120.234 -120.2485 0.0076 -179.9918 179.9992 -0.0002 0.0277 -179.9575 -179.9638 0.0509 -179.9777 -0.008 -0.0235 179.9463 0.0129 -179.9571 -179.9877 0.0423 -0.0018 -179.9964 179.9703 -0.0242 -0.0016 179.9945 179.9834 -0.0205 -0.0116 179.9922 179.9829 -0.0133 179.9827 -60.0555 60.0352 60.6025 -179.4357 -59.345 -60.6294 59.3324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 0 172.13849999999996 AuxInfo=1/0/N:14,9,13,12,11,10,8,6,7,3,4,2,5,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:28OC3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5s6;s2;s3;s4;s8;s10s11;s1;s13;s6;s7;s8;s9;s9;s9;s10;s11;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.649122 0.000000 2.329842 1.430900 0.000000 4.177022 1.422663 2.466882 0.000000 1.380392 2.427315 1.394120 2.798895 0.000000 3.697630 2.463044 2.835900 1.426731 2.411574 0.000000 2.470661 2.835818 2.467410 2.435764 1.423719 1.373091 0.000000 4.838457 1.436101 2.508621 2.453802 3.759480 3.763038 4.270976 0.000000 2.714451 2.548122 1.493271 3.844241 2.505045 4.328831 3.830066 2.968624 0.000000 5.609613 2.467707 3.775199 1.433020 4.231902 2.486549 3.743747 2.809859 5.015829 0.000000 6.062892 2.441624 3.756726 2.814580 4.868669 4.241305 5.082466 1.370295 4.338919 2.422739 0.000000 6.395631 2.834444 4.265166 2.435895 5.066180 3.737997 4.871328 2.430187 5.212019 1.370151 1.427203 0.000000 1.461896 4.868047 3.681312 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0.92384 0.95231 0.97692 0.98920 0.99416 1.00907 1.02944 1.04489 1.06689 1.08790 1.09507 1.10168 1.11438 1.13695 1.15409 1.18507 1.21406 1.23800 1.27398 1.29411 1.30822 1.32335 1.39875 1.43607 1.48730 1.81651 22.27892 22.48270 22.50447 22.57637 22.58330 22.62151 22.63601 22.65358 22.70139 22.71891 22.77645 22.79450 22.83698 41.58018 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 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6.943370 4.469981 8.389975 5.111955 6.639544 6.639742 9.118676 10.444619 10.762502 2.532758 2.533246 0.000000 2.658254 6.249926 4.881953 6.801368 4.002276 6.153575 4.803406 7.338235 4.776550 8.224813 8.637635 9.037966 2.176167 1.103397 6.896077 4.604166 7.284305 3.837733 5.257233 5.552514 8.783547 9.485762 10.116687 3.104499 2.532362 1.793000 0.000000 2.657881 6.250314 4.881930 6.802113 4.002366 6.154520 4.804189 7.338730 4.776295 8.225687 8.638353 9.038827 2.175993 1.103390 6.897245 4.605394 7.284764 3.837278 5.551972 5.257334 8.784446 9.486520 10.117632 2.531918 3.104524 1.792943 1.789449 0.000000 1.7473183 0.3858742 0.3180029 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= 164 164 164 164 164 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 6328 NPrTT= 32214 LenC2= 5867 LenP2D= 19912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.27D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -577.982058959020 -578.070981585953 -0.088922626933 -578.209210329337 -0.138228743384 -578.215550547104 -0.006340217768 -578.228209243675 -0.012658696571 -578.228675434721 -0.000466191046 -578.228700420625 -0.000024985904 -578.228711386583 -0.000010965958 -578.228718165007 -0.000006778424 -578.228718057901 0.000000107106 -578.228718435454 -0.000000377553 -578.228718501476 -0.000000066022 -578.228718518494 -0.000000017018 -578.228718518953 -0.000000000460 -578.228718518996 -0.000000000042 -578.228718519022 -0.000000000027 -578.228718519 16 5.758312127389e+02 -3.014747288034e+03 1.025819100205e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.49977912e-01 3.83412072e-01 6.53355849e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009461181 -0.002234309 0.000204095 -0.003110762 -0.011763490 -0.000894213 0.009629959 0.001014211 -0.000315666 0.006579863 0.016874921 0.001218321 0.004790642 -0.000692531 -0.000245072 0.014622364 0.004508247 -0.000289488 -0.012019108 -0.002467261 0.000327063 -0.018167337 -0.005954159 0.000301985 -0.009925979 -0.009239772 -0.000389980 -0.013483912 0.010811101 0.001601999 0.017371814 0.003000811 -0.000513224 0.014307399 -0.010299872 -0.001629788 0.000167627 -0.009393896 -0.000913987 -0.008068702 -0.000000882 0.000390819 0.001124793 0.004126695 0.000326953 -0.003607925 0.004273615 0.000523011 -0.000100440 -0.003930120 -0.000376499 0.001910515 0.001788721 0.000104460 0.003349076 -0.003330052 -0.003762468 0.003631306 -0.003932056 0.002753253 0.001371058 0.005131845 0.000427384 0.002784275 -0.004090031 -0.000499966 0.005009152 0.002434578 -0.000007336 -0.002979594 0.004396548 0.001701170 -0.003041452 0.004576338 -0.000573282 -0.005423426 0.003938734 0.000618387 0.001185057 0.000571538 -0.003919420 0.001554919 -0.000119472 0.003831487 0.018167337 0.006050710 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -578.234583823042 -578.234603852217 -0.000020029175 -578.234602537236 0.000001314980 -578.234604507254 -0.000001970018 -578.234604601003 -0.000000093748 -578.234604610639 -0.000000009636 -578.234604612919 -0.000000002280 -578.234604613066 -0.000000000148 -578.234604613096 -0.000000000030 -578.234604613088 0.000000000009 -578.234604613 10 5.752130762817e+02 -2.994267178298e+03 1.015941156460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 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 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.785075 -9.957658 -9.956555 -9.909384 -9.907409 -9.906779 -9.905160 -9.903306 -9.900335 -9.900011 -9.898518 -9.896761 -9.894260 -9.880044 -0.960336 -0.788215 -0.741543 -0.711307 -0.695300 -0.661898 -0.652332 -0.610241 -0.577076 -0.556813 -0.533987 -0.515126 -0.476664 -0.454563 -0.446114 -0.429298 -0.411105 -0.390246 -0.382275 -0.371156 -0.370612 -0.361665 -0.346799 -0.345087 -0.337978 -0.333519 -0.327598 -0.325664 -0.297887 -0.295450 -0.288373 -0.270422 -0.260326 -0.235908 -0.204962 -0.173642 -0.063523 -0.029302 0.000303 0.054266 0.058162 0.084355 0.092656 0.104854 0.117417 0.122746 0.135201 0.138140 0.139527 0.148335 0.151419 0.160694 0.161712 0.172976 0.179087 0.182375 0.189463 0.192770 0.199456 0.210800 0.224366 0.241304 0.249199 0.250463 0.251494 0.265959 0.267508 0.284315 0.286171 0.287928 0.309197 0.315532 0.317290 0.321159 0.335286 0.340001 0.353622 0.360776 0.364162 0.379001 0.384639 0.385304 0.387431 0.394766 0.410349 0.414028 0.422357 0.423652 0.432377 0.444170 0.463033 0.465375 0.465648 0.479774 0.502170 0.509253 0.517335 0.568810 0.586516 0.592411 0.596659 0.630254 0.645220 0.659683 0.688792 0.729195 0.755200 0.764515 0.806277 0.834057 0.834959 0.866880 0.875712 0.910046 0.918841 0.947359 0.969282 0.979769 0.992653 1.002009 1.026010 1.047268 1.068935 1.078857 1.079452 1.089095 1.106878 1.132579 1.147185 1.181979 1.213638 1.228568 1.271350 1.283695 1.296859 1.327615 1.393011 1.428842 1.477667 1.800937 22.275651 22.481104 22.500215 22.575364 22.581450 22.612826 22.626815 22.645310 22.690560 22.702138 22.764784 22.775572 22.815523 41.570791 29.116148 15.955932 15.959631 15.953725 15.953347 15.954345 15.954163 15.954075 15.955688 15.954335 15.955954 15.954326 15.956343 15.955714 2.517947 1.498022 1.546670 1.532954 1.539541 1.634913 1.646273 1.513570 1.501159 1.517921 1.555097 1.392682 1.515894 1.210493 1.317930 1.026450 1.362907 1.343593 1.263114 0.934844 1.381877 1.276152 1.478005 1.216365 1.133129 1.352105 1.007453 1.221479 1.165075 1.527049 1.598451 1.951275 1.331275 1.220309 1.330837 1.510000 1.391211 1.545141 1.434892 2.039546 1.695585 1.155581 1.179784 1.222170 1.194906 1.168691 1.186791 1.136792 1.720503 1.175813 1.186301 0.889163 1.215682 1.246206 1.603633 1.049921 1.407562 1.129485 1.329369 1.393146 1.132466 1.191596 1.200820 1.422955 1.198347 1.288642 1.447974 1.337189 1.775962 1.029850 1.645461 1.449441 1.326547 1.614709 1.994718 1.438487 2.143712 1.559922 2.071149 1.489586 1.405146 2.491261 1.433681 1.637342 2.290074 1.876122 2.112518 1.550695 2.317428 2.267719 1.524257 1.501929 2.443882 1.948973 1.853875 2.261547 1.533250 2.832826 2.013037 1.549193 2.295924 2.630609 3.117021 2.499925 2.827781 2.670474 2.075812 2.083014 2.296484 2.411809 2.799040 2.896063 2.714691 3.051480 2.959214 2.968964 2.968676 2.811638 2.943389 2.907496 2.888658 2.802960 2.467807 2.620415 2.578483 2.567285 2.767306 2.986241 2.581437 2.698379 2.810701 3.025016 2.869504 2.687848 2.823659 2.951347 2.782254 2.915887 2.895589 5.402641 57.411251 57.406939 57.404528 57.401375 57.400321 57.412217 57.384474 57.394175 57.402233 57.404143 57.398145 57.389311 57.382513 105.841987 5.752130762817D+02 PT650S 2018-04-20T08:04:29.000+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 O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.267398 0.232617 0.134727 0.420713 0.197624 -0.474091 -0.388223 -0.383493 -0.849049 -0.434729 -0.257944 -0.255374 -0.241952 -0.699338 0.236736 0.249450 0.250575 0.277800 0.229130 0.229151 0.240966 0.227175 0.229534 0.209449 0.209435 0.209117 0.233697 0.233693 0.00000 -9.90678 -9.90516 -9.90331 -9.90034 -9.90001 -9.89852 -9.89676 -9.89426 -9.88004 -0.96034 -0.78822 -0.74154 -0.71131 -0.69530 -0.66190 -0.65233 -0.61024 -0.57708 -0.55681 -0.53399 -0.51513 -0.47666 -0.45456 -0.44611 -0.42930 -0.41110 -0.39025 -0.38228 -0.37116 -0.37061 -0.36166 -0.34680 -0.34509 -0.33798 -0.33352 -0.32760 -0.32566 -0.29789 -0.29545 -0.28837 -0.27042 -0.26033 -0.23591 -0.20496 -0.17364 -0.06352 -0.02930 0.00030 0.05427 0.05816 0.08436 0.09266 0.10485 0.11742 0.12275 0.13520 0.13814 0.13953 0.14833 0.15142 0.16069 0.16171 0.17298 0.17909 0.18238 0.18946 0.19277 0.19946 0.21080 0.22437 0.24130 0.24920 0.25046 0.25149 0.26596 0.26751 0.28432 0.28617 0.28793 0.30920 0.31553 0.31729 0.32116 0.33529 0.34000 0.35362 0.36078 0.36416 0.37900 0.38464 0.38530 0.38743 0.39477 0.41035 0.41403 0.42236 0.42365 0.43238 0.44417 0.46303 0.46537 0.46565 0.47977 0.50217 0.50925 0.51733 0.56881 0.58652 0.59241 0.59666 0.63025 0.64522 0.65968 0.68879 0.72920 0.75520 0.76452 0.80628 0.83406 0.83496 0.86688 0.87571 0.91005 0.91884 0.94736 0.96928 0.97977 0.99265 1.00201 1.02601 1.04727 1.06894 1.07886 1.07945 1.08910 1.10688 1.13258 1.14719 1.18198 1.21364 1.22857 1.27135 1.28370 1.29686 1.32762 1.39301 1.42884 1.47767 1.80094 22.27565 22.48110 22.50021 22.57536 22.58145 22.61283 22.62681 22.64531 22.69056 22.70214 22.76478 22.77557 22.81552 41.57079 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78507 -9.95766 -9.95655 -9.90938 -9.90741 -9.90678 -9.90516 -9.90331 -9.90034 -9.90001 -9.89852 -9.89676 -9.89426 -9.88004 -0.96034 -0.78822 -0.74154 -0.71131 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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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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 1.13233 0.85936 0.94272 0.90780 0.96627 1.15633 1.30764 0.17290 0.36271 0.47129 1.17435 0.81378 0.75092 0.48878 0.91647 0.91053 0.77728 -0.07977 -0.20241 0.20847 1.17433 0.81387 0.74749 0.42666 0.90539 0.89545 0.79367 -0.07884 -0.04618 0.23378 1.17433 0.81384 0.75422 0.43486 0.92227 0.90984 0.78151 -0.08482 -0.34075 0.20379 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0.50849 0.26000 0.50849 0.25999 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.279358 0.241595 0.134371 0.430913 0.191858 -0.476377 -0.379305 -0.384631 -0.835966 -0.432848 -0.254658 -0.252680 -0.237647 -0.687086 0.233851 0.243263 0.245541 0.275477 0.226727 0.226818 0.237529 0.223083 0.225669 0.207015 0.206923 0.206895 0.231506 0.231522 0.00000 -6.15706636e-01 4.13106193e-01 6.57336383e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5650 1.0500 0.1671 1.8920 -68.9452 -74.9608 -88.0062 -4.3133 -1.4509 1.5374 8.3589 2.3433 -10.7022 -4.3133 -1.4509 1.5374 -0.9919 23.8839 -25.7277 14.3396 21.7055 -5.6087 -5.2544 4.2859 -7.0153 0.5407 -3238.7498 -845.6441 -135.9568 -44.3079 53.5644 4.1060 -26.6066 85.6568 -38.0037 -712.1590 -660.8676 -179.8156 0.0887 25.3967 4.8945 0 -578.2346046 4.824E-9 1.735E-4 6.2146328,1.7421802,-7.9568131,-3.2068119,-1.0786999,1.143039 C01 [X(C13H14O1)] -0.6157066 0.4131062 0.0657336 @ -0.000742833 0.000251939 0.000061441 0.000160157 -0.000298963 -0.000027938 -0.000195164 0.000089133 0.000017517 0.000126237 0.000319655 0.000020783 0.000630104 0.000237338 -0.000023620 0.000042189 -0.000157465 -0.000023505 -0.000265114 -0.000023290 0.000006798 -0.000238765 0.000055648 0.000020694 -0.000081570 -0.000190421 -0.000007260 -0.000258729 0.000085527 0.000014126 0.000336922 0.000204390 0.000006613 0.000095517 -0.000349393 -0.000037790 0.000510256 -0.000471195 -0.000058529 -0.000103234 0.000090018 0.000012781 0.000003740 -0.000004085 -0.000010648 0.000119036 -0.000015961 -0.000018268 0.000084769 0.000028142 0.000008993 0.000090724 -0.000033745 0.000000754 -0.000021103 0.000044325 0.000068991 -0.000025965 0.000061143 -0.000032443 0.000098879 -0.000052151 -0.000018729 -0.000094868 -0.000052231 0.000006600 -0.000065450 0.000107705 0.000011163 -0.000078854 0.000036395 0.000006771 -0.000063362 0.000030420 -0.000008434 -0.000040374 -0.000049913 -0.000006202 -0.000009582 0.000022495 0.000036273 -0.000013564 0.000034539 -0.000026933 172.13849999999996 AuxInfo=1/0/N:14,9,13,12,11,10,8,6,7,3,4,2,5,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:28OC3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5s6;s2;s3;s4;s8;s10s11;s1;s13;s6;s7;s8;s9;s9;s9;s10;s11;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000299198 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:14,9,13,12,11,10,8,6,7,3,4,2,5,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:28OC3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5s6;s2;s3;s4;s8;s10s11;s1;s13;s6;s7;s8;s9;s9;s9;s10;s11;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23122.inp" -scrdir="/scratch/" chk=000299198-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 000299198 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000723 0.000173 0.003770 0.001258 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.614123e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 824.8783399474 168 392 168 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:14,9,13,12,11,10,8,6,7,3,4,2,5,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:28OC3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5s6;s2;s3;s4;s8;s10s11;s1;s13;s6;s7;s8;s9;s9;s9;s10;s11;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.714852 0.000000 2.394071 1.440686 0.000000 4.253715 1.451425 2.508600 0.000000 1.409084 2.449625 1.410378 2.845180 0.000000 3.750783 2.480633 2.868403 1.429872 2.449471 0.000000 2.490169 2.846089 2.481722 2.455902 1.434174 1.393598 0.000000 4.909623 1.438653 2.515618 2.476091 3.782151 3.780418 4.283868 0.000000 2.801484 2.576024 1.516779 3.905884 2.540844 4.385032 3.869826 2.983522 0.000000 5.687398 2.494458 3.813217 1.434090 4.279145 2.498944 3.772066 2.834225 5.070422 0.000000 6.158959 2.469883 3.792407 2.842458 4.919274 4.272228 5.118964 1.396430 4.379846 2.444816 0.000000 6.494415 2.870563 4.311192 2.462343 5.127512 3.773860 4.918233 2.456935 5.265901 1.395569 1.431799 0.000000 1.475636 4.930638 3.749863 5.151703 2.481269 4.277194 2.883649 6.233841 4.275502 6.557891 7.400450 7.546878 0.000000 2.406802 6.119547 4.789193 6.541454 3.738870 5.770798 4.381802 7.301885 4.884145 7.967863 8.565390 8.866204 1.526759 0.000000 4.646598 3.473408 3.964755 2.184732 3.445904 1.096354 2.161420 4.657607 5.481357 2.726146 4.908604 4.116426 4.923670 6.448986 0.000000 2.751200 3.939877 3.468017 3.443787 2.200067 2.154798 1.093794 5.377614 4.740093 4.651405 6.184653 5.886321 2.540937 4.057460 2.481531 0.000000 5.038412 2.192867 2.746124 3.470830 4.145089 4.667209 4.936381 1.094651 2.606918 3.928785 2.157554 3.446103 6.462743 7.343973 5.620000 6.015549 0.000000 2.291761 3.482679 2.163260 4.671819 2.623204 4.870056 4.056099 4.065316 1.099516 5.948574 5.460849 6.278114 3.679032 4.008111 5.944410 4.732243 3.696486 0.000000 3.568121 2.897933 2.178572 4.266795 3.277051 4.901956 4.520810 2.967260 1.106964 5.287569 4.294351 5.307355 5.007338 5.557401 5.979000 5.417607 2.403164 1.787056 0.000000 3.568080 2.898689 2.178691 4.267755 3.277232 4.902922 4.521533 2.968433 1.106891 5.288631 4.295621 5.308545 5.007409 5.557664 5.980073 5.418541 2.404715 1.786929 1.781763 0.000000 6.304500 3.480779 4.688211 2.183136 4.908851 2.718566 4.107044 3.931239 6.039377 1.097049 3.445818 2.168621 6.985237 8.460686 2.484442 4.799177 5.025822 6.850004 6.296239 6.297156 0.000000 7.069598 3.461824 4.676783 3.938513 5.897365 5.368310 6.190751 2.163524 5.009654 3.432089 1.096093 2.189257 8.369463 9.464902 5.986780 7.264224 2.483546 6.109086 4.788878 4.790239 4.345623 0.000000 7.575784 3.966018 5.406681 3.458301 6.198540 4.664483 5.895581 3.442854 6.330932 2.168449 2.192576 1.095550 8.593131 9.936490 4.823702 6.812427 4.340864 7.357703 6.324020 6.325228 2.508421 2.513827 0.000000 2.123096 5.118339 4.086757 5.153958 2.772069 4.153584 2.828816 6.464974 4.781761 6.503704 7.546796 7.569876 1.109490 2.187463 4.668259 2.302950 6.790602 4.295177 5.644965 5.352853 6.831816 8.547470 8.580333 0.000000 2.122998 5.117098 4.086078 5.152153 2.771148 4.151339 2.826599 6.463689 4.781481 6.501789 7.545221 7.568057 1.109432 2.187710 4.665731 2.299636 6.789451 4.295176 5.352575 5.644667 6.829858 8.545897 8.578429 1.802933 0.000000 3.380676 7.045782 5.773392 7.322122 4.612348 6.400790 5.012711 8.287866 5.969932 8.725274 9.510728 9.712379 2.170571 1.105301 6.943369 4.469981 8.389975 5.111956 6.639544 6.639743 9.118676 10.444619 10.762502 2.532758 2.533246 0.000000 2.658253 6.249925 4.881953 6.801367 4.002275 6.153574 4.803405 7.338235 4.776550 8.224813 8.637635 9.037966 2.176167 1.103396 6.896077 4.604165 7.284305 3.837734 5.257233 5.552515 8.783547 9.485762 10.116687 3.104498 2.532362 1.793001 0.000000 2.657880 6.250314 4.881930 6.802112 4.002365 6.154519 4.804189 7.338730 4.776295 8.225687 8.638353 9.038827 2.175992 1.103389 6.897245 4.605394 7.284763 3.837278 5.551971 5.257334 8.784445 9.486520 10.117632 2.531918 3.104523 1.792943 1.789448 0.000000 C13H14O 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 0 172.13849999999996 AuxInfo=1/0/N:14,9,13,12,11,10,8,6,7,3,4,2,5,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:28OC3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5s6;s2;s3;s4;s8;s10s11;s1;s13;s6;s7;s8;s9;s9;s9;s10;s11;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7473183 0.3858742 0.3180029 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= 6328 NPrTT= 32214 LenC2= 5867 LenP2D= 19912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.27D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 164 164 164 164 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -578.003070084000 -578.084621123405 -0.081551039405 -578.213292472870 -0.128671349464 -578.220163359118 -0.006870886248 -578.234086043770 -0.013922684652 -578.234593157529 -0.000507113759 -578.234616521191 -0.000023363662 -578.234629514057 -0.000012992866 -578.234630812212 -0.000001298155 -578.234635374943 -0.000004562731 -578.234635555300 -0.000000180357 -578.234635537170 0.000000018130 -578.234635630068 -0.000000092898 -578.234635641108 -0.000000011040 -578.234635641435 -0.000000000327 -578.234635641460 -0.000000000025 -578.234635641469 -0.000000000009 -578.234635641 17 5.752128809035e+02 -2.994266670417e+03 1.015940813925e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191923. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.78D-15 1.15D-09 XBig12= 5.78D+02 1.59D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.78D-15 1.15D-09 XBig12= 1.42D+02 3.15D+00. 84 vectors produced by pass 2 Test12= 6.78D-15 1.15D-09 XBig12= 5.41D-01 1.01D-01. 84 vectors produced by pass 3 Test12= 6.78D-15 1.15D-09 XBig12= 1.52D-04 1.89D-03. 51 vectors produced by pass 4 Test12= 6.78D-15 1.15D-09 XBig12= 1.80D-08 1.86D-05. 9 vectors produced by pass 5 Test12= 6.78D-15 1.15D-09 XBig12= 1.73D-12 1.31D-07. 2 vectors produced by pass 6 Test12= 6.78D-15 1.15D-09 XBig12= 1.04D-15 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 398 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.126 6.036 150.426 0.020 0.000 70.909 440.027 20.178 319.716 0.069 -0.015 110.373 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1297.900S 2018-04-20T08:10:13.000+02:00 -18.78508 -9.95767 -9.95655 -9.90939 -9.90742 -9.90678 -9.90517 -9.90331 -9.90034 -9.90002 -9.89852 -9.89677 -9.89426 -9.88005 -0.96034 -0.78822 -0.74155 -0.71131 -0.69530 -0.66190 -0.65233 -0.61024 -0.57708 -0.55682 -0.53399 -0.51513 -0.47667 -0.45457 -0.44612 -0.42930 -0.41111 -0.39025 -0.38228 -0.37116 -0.37062 -0.36167 -0.34680 -0.34509 -0.33798 -0.33352 -0.32761 -0.32567 -0.29789 -0.29545 -0.28838 -0.27043 -0.26033 -0.23591 -0.20496 -0.17364 -0.06353 -0.02931 0.00029 0.05426 0.05816 0.08435 0.09265 0.10484 0.11741 0.12274 0.13520 0.13813 0.13951 0.14831 0.15141 0.16068 0.16171 0.17297 0.17908 0.18237 0.18946 0.19273 0.19945 0.21080 0.22435 0.24130 0.24914 0.25044 0.25148 0.26595 0.26750 0.28426 0.28612 0.28791 0.30918 0.31554 0.31725 0.32113 0.33528 0.33999 0.35365 0.36075 0.36417 0.37899 0.38463 0.38530 0.38742 0.39472 0.41033 0.41397 0.42234 0.42365 0.43237 0.44417 0.46303 0.46538 0.46564 0.47976 0.50216 0.50925 0.51734 0.56881 0.58650 0.59239 0.59664 0.63026 0.64522 0.65968 0.68880 0.72923 0.75519 0.76452 0.80629 0.83406 0.83494 0.86688 0.87570 0.91004 0.91883 0.94732 0.96928 0.97977 0.99259 1.00199 1.02603 1.04724 1.06894 1.07886 1.07944 1.08907 1.10684 1.13252 1.14716 1.18198 1.21361 1.22860 1.27132 1.28368 1.29680 1.32758 1.39300 1.42882 1.47766 1.80093 22.27564 22.48110 22.50021 22.57536 22.58144 22.61282 22.62681 22.64531 22.69055 22.70213 22.76478 22.77557 22.81552 41.57079 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.279305 0.241561 0.134440 0.430942 0.191640 -0.476389 -0.379250 -0.384661 -0.836034 -0.432887 -0.254642 -0.252661 -0.237593 -0.687111 0.233881 0.243265 0.245572 0.275494 0.226756 0.226839 0.237551 0.223078 0.225665 0.206996 0.206921 0.206897 0.231511 0.231524 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 O C C C C C C C C C C C C C -0.279305 0.241561 0.134440 0.430942 0.191640 -0.242508 -0.135985 -0.139089 -0.106944 -0.195336 -0.031565 -0.026996 0.176323 -0.017179 0.00000 -6.21461751e-01 -4.09607170e-01 8.37124695e-04 2.32126487e+02 6.03644542e+00 1.50425807e+02 2.04529836e-02 1.50860272e-04 7.09088836e+01 -0.0013 -0.0007 -0.0006 7.8294 11.4810 18.5005 45.5390 108.3894 120.8176 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.4895 108.3839 120.8168 129.9278 141.1069 168.0917 222.6649 244.6382 276.4461 302.7900 321.9525 335.8736 419.1165 451.6744 489.0364 527.9125 539.4433 544.5748 583.8322 666.0258 691.9708 711.6980 755.8353 790.6647 810.0213 829.4395 835.5518 851.4058 876.8203 926.0262 944.1667 965.0613 987.7103 1022.4518 1031.5237 1041.2299 1062.3997 1083.4677 1116.1921 1134.2689 1155.7199 1173.9666 1196.5820 1227.9095 1243.6816 1264.4556 1271.5522 1359.5203 1370.4496 1395.6242 1397.1586 1405.9879 1418.9398 1437.9228 1459.1743 1460.8649 1477.8600 1479.4587 1487.7348 1490.5875 1514.9920 1583.7053 1602.6130 1634.1759 2954.4622 2974.9237 2996.1619 3013.4073 3044.0688 3093.6798 3105.2506 3116.8944 3119.2351 3127.6444 3128.8626 3148.8353 3162.5245 3165.9796 3.8509 1.7669 3.5795 3.3992 3.1395 1.1082 3.5517 1.1631 3.3020 4.5089 4.6073 3.2125 3.0739 4.2990 5.3859 3.2068 3.0523 5.6198 5.3086 3.0967 5.2634 5.2586 1.3105 2.8414 1.3752 3.6418 1.1386 4.1279 1.6615 2.4072 1.3387 1.4100 1.3289 2.2688 2.4675 1.5085 3.1317 2.3673 2.1661 1.4280 1.3766 1.1058 1.5884 2.1610 2.9697 1.1446 1.6939 1.7156 1.9309 1.2592 1.3367 2.5480 3.2562 3.7435 1.9653 1.0401 1.1558 1.1811 1.0467 1.1223 3.5360 7.4372 5.6660 6.7818 1.0552 1.0400 1.0361 1.1076 1.0972 1.0989 1.1014 1.0862 1.0951 1.0887 1.0883 1.0941 1.0995 1.0941 0.0047 0.0122 0.0308 0.0338 0.0368 0.0184 0.1038 0.0410 0.1487 0.2436 0.2814 0.2135 0.3181 0.5167 0.7589 0.5266 0.5233 0.9820 1.0661 0.8093 1.4849 1.5693 0.4411 1.0466 0.5316 1.4762 0.4684 1.7630 0.7526 1.2162 0.7031 0.7737 0.7638 1.3974 1.5469 0.9636 2.0826 1.6373 1.5901 1.0824 1.0833 0.8979 1.3400 1.9197 2.7063 1.0782 1.6137 1.8683 2.1366 1.4451 1.5373 2.9676 3.8626 4.5603 2.4654 1.3078 1.4873 1.5232 1.3650 1.4692 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