Gaussian 09 GINC-KIMIK2073 CBGUSER 000096159 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:8,11,12,9,10,3,4,5,6,7,1,2/E:(2,3)(4,5)(7,8)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:20O1O1CC3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;s4;s1s3s4;s2s3s5;s3;s4;s5;s9;s10s11;s3;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23391.inp" -scrdir="/scratch/" chk=000096159.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000096159 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 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 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 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 (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 1 2 3 3 3 3 4 4 4 5 5 8 8 8 9 9 10 10 11 11 12 6 7 6 7 8 13 5 6 9 7 10 14 15 16 11 17 12 18 12 19 20 1.2165 1.2165 1.5214 1.5214 1.515 1.095 1.3915 1.4636 1.3815 1.4637 1.3814 1.096 1.095 1.095 1.3976 1.0839 1.3976 1.084 1.4083 1.0869 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 8 5 5 6 4 4 7 1 1 3 2 2 3 3 3 3 14 14 15 4 4 11 5 5 12 9 9 12 10 10 11 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 8 13 8 13 13 6 9 9 7 10 10 3 4 4 3 5 5 14 15 16 15 16 16 11 17 17 12 18 18 12 19 19 11 20 20 103.4998 111.6305 108.6917 111.6308 108.688 112.2858 109.9388 121.7036 128.3567 109.9325 121.7003 128.3664 127.0682 124.6398 108.292 127.0706 124.6416 108.2878 111.4016 110.8983 110.9087 107.5943 107.5988 108.2884 117.4029 121.8708 120.7263 117.41 121.8669 120.7231 120.8934 119.6733 119.4333 120.8897 119.677 119.4333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 13 13 6 6 8 8 13 13 6 6 6 7 7 7 13 13 13 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 7 7 4 4 17 17 5 5 18 18 9 9 19 19 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 1 4 1 4 1 4 2 5 2 5 2 5 14 15 16 14 15 16 14 15 16 7 10 7 10 1 3 1 3 11 17 11 17 2 3 2 3 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 20 -177.9194 2.1211 -57.7196 122.3209 66.6708 -113.2887 177.9077 -2.1214 57.7081 -122.321 -66.68 113.291 -57.6434 62.1697 -177.4692 57.6593 177.4724 -62.1665 -179.9943 -60.1812 60.1799 -0.0007 -179.7027 179.6971 -0.0049 178.643 -1.3962 -1.0291 178.9316 0.0982 -179.8995 179.736 -0.2617 -178.6309 1.3973 1.0457 -178.9261 -0.0889 179.9057 -179.7316 0.2631 -0.0974 179.964 179.9004 -0.0383 0.0882 -179.9684 -179.9065 0.0369 0.0048 -179.9388 179.9435 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3742 LenP2D= 13543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.71D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00567 0.00781 0.01711 0.01817 0.01969 0.02034 0.02071 0.02086 0.02221 0.02232 0.02238 0.02654 0.04501 0.04721 0.05738 0.05806 0.06449 0.14309 0.14523 0.16000 0.16000 0.16000 0.16009 0.16077 0.16232 0.20898 0.22000 0.22655 0.24521 0.24987 0.24999 0.25008 0.29769 0.30217 0.30849 0.34002 0.34189 0.34240 0.34434 0.34895 0.35177 0.35180 0.35519 0.35539 0.38281 0.40436 0.42890 0.45085 0.46613 0.47795 0.50527 0.83115 0.96945 RFO step: Lambda=-4.22365250D-07. 1 2 3 0.00173748 0.00000166 0.00000000 0.00000536 0.00000523 0.00000523 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.37777 2.37777 2.91696 2.91697 2.92401 2.09848 2.68374 2.82653 2.66621 2.82653 2.66621 2.08657 2.08416 2.08416 2.67096 2.06843 2.67096 2.06843 2.69069 2.07016 2.07016 1.82113 1.98939 1.88641 1.98939 1.88640 1.88642 1.91812 2.11357 2.25148 1.91812 2.11357 2.25148 2.19668 2.20416 1.88232 2.19668 2.20416 1.88232 1.94048 1.91653 1.91653 1.89063 1.89063 1.90848 2.05863 2.10048 2.12407 2.05863 2.10047 2.12408 2.11098 2.09167 2.08053 2.11098 2.09168 2.08053 -3.06737 0.06670 -0.88647 2.24760 1.21100 -1.93811 3.06733 -0.06670 0.88643 -2.24760 -1.21104 1.93812 -1.04414 1.04792 -3.13620 1.04413 3.13619 -1.04794 3.14159 -1.04954 1.04952 0.00001 -3.13570 3.13571 0.00000 3.09054 -0.04349 -0.04456 3.10459 0.00240 -3.13894 3.13686 -0.00448 -3.09051 0.04348 0.04460 -3.10460 -0.00240 3.13894 -3.13687 0.00447 -0.00240 3.14047 3.13893 -0.00138 0.00239 -3.14046 -3.13895 0.00138 0.00001 -3.14033 3.14033 0.00000 0.00003 0.00002 0.00020 0.00020 -0.00018 0.00003 -0.00004 0.00017 0.00000 0.00017 0.00000 0.00004 0.00004 0.00004 0.00003 0.00002 0.00003 0.00002 -0.00007 0.00001 0.00001 0.00000 0.00002 -0.00003 0.00002 -0.00003 0.00002 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00004 -0.00003 0.00007 -0.00004 -0.00003 0.00007 -0.00004 0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00004 0.00002 -0.00001 0.00004 0.00001 0.00001 0.00004 -0.00002 0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -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 0.00003 0.00003 0.00082 0.00082 -0.00059 0.00026 0.00001 0.00069 0.00001 0.00069 0.00001 0.00022 0.00012 0.00012 0.00010 0.00008 0.00010 0.00008 -0.00016 0.00006 0.00006 -0.00016 0.00069 -0.00100 0.00069 -0.00100 0.00055 0.00010 -0.00002 -0.00008 0.00010 -0.00002 -0.00008 -0.00017 0.00027 -0.00014 -0.00017 0.00027 -0.00014 0.00005 0.00038 0.00038 -0.00026 -0.00026 -0.00032 0.00003 0.00011 -0.00014 0.00003 0.00012 -0.00014 -0.00001 -0.00005 0.00006 -0.00001 -0.00005 0.00006 0.00224 0.00161 0.00345 0.00281 0.00388 0.00324 -0.00227 -0.00160 -0.00347 -0.00281 -0.00390 -0.00323 -0.00044 -0.00048 -0.00040 0.00044 0.00040 0.00049 0.00000 -0.00005 0.00004 0.00001 0.00005 -0.00004 0.00000 -0.00170 -0.00106 -0.00165 -0.00100 0.00009 0.00007 0.00003 0.00001 0.00172 0.00104 0.00167 0.00100 -0.00009 -0.00007 -0.00004 -0.00002 -0.00009 -0.00007 -0.00008 -0.00005 0.00008 0.00007 0.00006 0.00005 0.00001 0.00002 -0.00002 -0.00001 -0.00010 -0.00010 0.00006 0.00006 -0.00054 -0.00001 -0.00013 -0.00012 -0.00003 -0.00012 -0.00003 -0.00008 0.00001 0.00001 0.00004 -0.00003 0.00004 -0.00003 -0.00004 -0.00003 -0.00003 0.00008 0.00011 -0.00023 0.00010 -0.00021 0.00011 0.00008 0.00002 -0.00011 0.00008 0.00002 -0.00011 0.00006 0.00004 -0.00011 0.00007 0.00004 -0.00011 0.00012 -0.00002 -0.00001 -0.00001 -0.00001 -0.00008 -0.00001 -0.00007 0.00009 -0.00001 -0.00007 0.00008 -0.00001 -0.00015 0.00016 -0.00001 -0.00015 0.00016 -0.00013 -0.00034 0.00012 -0.00008 0.00017 -0.00004 0.00032 0.00031 0.00006 0.00005 0.00001 0.00000 -0.00013 -0.00008 -0.00019 0.00013 0.00019 0.00007 0.00001 0.00006 -0.00005 -0.00005 0.00002 -0.00009 -0.00002 0.00004 0.00025 0.00008 0.00029 -0.00010 0.00005 -0.00014 0.00001 -0.00018 -0.00017 -0.00026 -0.00024 0.00012 -0.00006 0.00020 0.00002 0.00013 0.00013 -0.00003 -0.00003 -0.00010 -0.00014 0.00008 0.00004 -0.00003 0.00002 -0.00003 0.00002 -0.00007 -0.00008 0.00088 0.00088 -0.00113 0.00024 -0.00013 0.00057 -0.00002 0.00057 -0.00002 0.00013 0.00013 0.00013 0.00013 0.00005 0.00014 0.00005 -0.00019 0.00003 0.00003 -0.00005 0.00080 -0.00122 0.00079 -0.00121 0.00066 0.00019 0.00000 -0.00020 0.00019 0.00000 -0.00020 -0.00010 0.00032 -0.00022 -0.00010 0.00032 -0.00022 0.00017 0.00037 0.00037 -0.00027 -0.00027 -0.00039 0.00002 0.00004 -0.00006 0.00002 0.00004 -0.00006 -0.00002 -0.00020 0.00022 -0.00002 -0.00020 0.00022 0.00211 0.00127 0.00357 0.00273 0.00405 0.00320 -0.00195 -0.00130 -0.00341 -0.00275 -0.00389 -0.00324 -0.00057 -0.00056 -0.00059 0.00057 0.00059 0.00056 0.00000 0.00002 -0.00001 -0.00004 0.00007 -0.00013 -0.00001 -0.00166 -0.00081 -0.00157 -0.00072 -0.00002 0.00012 -0.00011 0.00003 0.00154 0.00088 0.00141 0.00075 0.00003 -0.00013 0.00016 0.00000 0.00003 0.00006 -0.00011 -0.00008 -0.00001 -0.00007 0.00015 0.00009 -0.00002 0.00004 -0.00005 0.00001 2.37769 2.37769 2.91784 2.91784 2.92287 2.09872 2.68361 2.82711 2.66619 2.82711 2.66619 2.08671 2.08429 2.08429 2.67109 2.06848 2.67109 2.06848 2.69050 2.07019 2.07019 1.82108 1.99018 1.88518 1.99018 1.88519 1.88708 1.91831 2.11357 2.25128 1.91831 2.11357 2.25128 2.19658 2.20447 1.88210 2.19658 2.20447 1.88210 1.94065 1.91689 1.91690 1.89036 1.89036 1.90809 2.05865 2.10052 2.12402 2.05865 2.10051 2.12402 2.11096 2.09147 2.08075 2.11096 2.09147 2.08075 -3.06525 0.06797 -0.88290 2.25033 1.21505 -1.93491 3.06538 -0.06799 0.88302 -2.25035 -1.21493 1.93488 -1.04471 1.04736 -3.13679 1.04470 3.13677 -1.04738 3.14159 -1.04952 1.04952 -0.00003 -3.13563 3.13558 -0.00001 3.08888 -0.04430 -0.04613 3.10388 0.00239 -3.13881 3.13675 -0.00445 -3.08897 0.04435 0.04601 -3.10385 -0.00237 3.13881 -3.13671 0.00447 -0.00237 3.14053 3.13882 -0.00146 0.00238 -3.14054 -3.13880 0.00147 -0.00001 -3.14029 3.14029 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000045 0.007322 0.001737 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.558956e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 3 3 3 4 4 4 5 5 8 8 8 9 9 10 10 11 11 12 6 7 6 7 8 13 5 6 9 7 10 14 15 16 11 17 12 18 12 19 20 1.2583 1.2583 1.5436 1.5436 1.5473 1.1105 1.4202 1.4957 1.4109 1.4957 1.4109 1.1042 1.1029 1.1029 1.4134 1.0946 1.4134 1.0946 1.4239 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 6 6 6 7 7 8 5 5 6 4 4 7 1 1 3 2 2 3 3 3 3 14 14 15 4 4 11 5 5 12 9 9 12 10 10 11 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 8 13 8 13 13 6 9 9 7 10 10 3 4 4 3 5 5 14 15 16 15 16 16 11 17 17 12 18 18 12 19 19 11 20 20 104.3433 113.9834 108.0831 113.9834 108.083 108.084 109.9001 121.0986 129.0003 109.9001 121.0987 129.0002 125.8604 126.2889 107.8491 125.8604 126.2889 107.8491 111.1814 109.809 109.8092 108.3252 108.3253 109.3481 117.951 120.3484 121.7005 117.9511 120.3482 121.7007 120.9503 119.844 119.2057 120.9501 119.8442 119.2057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 8 13 13 6 6 8 8 13 13 6 6 6 7 7 7 13 13 13 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 7 7 4 4 17 17 5 5 18 18 9 9 19 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 1 4 1 4 1 4 2 5 2 5 2 5 14 15 16 14 15 16 14 15 16 7 10 7 10 1 3 1 3 11 17 11 17 2 3 2 3 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 -175.7473 3.8219 -50.7909 128.7782 69.3853 -111.0456 175.7449 -3.8215 50.7886 -128.7779 -69.3875 111.046 -59.8246 60.0415 -179.691 59.8241 179.6902 -60.0423 179.9997 -60.1342 60.1332 0.0005 -179.6622 179.6628 0.0001 177.0747 -2.4921 -2.5532 177.88 0.1376 -179.8479 179.729 -0.2565 -177.0729 2.4912 2.5555 -177.8804 -0.1375 179.8481 -179.7295 0.2562 -0.1376 179.9355 179.8476 -0.0792 0.1371 -179.9354 -179.8484 0.0792 0.0004 -179.9276 179.9278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:8,11,12,9,10,3,4,5,6,7,1,2/E:(2,3)(4,5)(7,8)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:20O1O1CC3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;s4;s1s3s4;s2s3s5;s3;s4;s5;s9;s10s11;s3;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.742400 0.000000 2.454728 2.454829 0.000000 2.376107 3.499394 2.419594 0.000000 3.499296 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4.565342 2.913392 5.387989 3.972163 1.094568 3.469267 2.195843 4.887137 5.312416 6.359005 5.596334 5.066606 0.000000 5.271926 6.315409 5.862015 3.418836 3.902412 4.782989 5.381055 7.014281 2.176894 3.451473 1.095482 2.179366 6.437191 6.816283 7.520068 7.812677 2.533810 4.364731 0.000000 6.315410 5.271927 5.862017 3.902414 3.418837 5.381058 4.782989 7.014280 3.451475 2.176895 2.179365 1.095481 6.437195 6.816277 7.812670 7.520077 4.364730 2.533815 2.492925 0.000000 1.5324305 0.8582354 0.5678464 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3726 LenP2D= 13433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.03D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -535.396054245596 -535.465563446253 -0.069509200657 -535.542436627117 -0.076873180864 -535.176933285114 0.365503342003 -535.588605365248 -0.411672080133 -535.617469256696 -0.028863891449 -535.617565762180 -0.000096505484 -535.617569114240 -0.000003352060 -535.617570668181 -0.000001553940 -535.617499491018 0.000071177162 -535.617499663348 -0.000000172329 -535.617499636893 0.000000026455 -535.617499738894 -0.000000102001 -535.617499749947 -0.000000011053 -535.617499750243 -0.000000000296 -535.617499750302 -0.000000000059 -535.617499750295 0.000000000007 -535.617499750305 -0.000000000010 -535.617499750 18 5.339783353614e+02 -2.553767608051e+03 8.319926842166e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19147698e+00 4.83957576e-05 1.17488342e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.021868795 0.061909264 0.000036225 -0.021844883 -0.061804415 0.000038371 0.003808939 -0.000031058 -0.000146780 -0.002070215 0.002346672 0.000215181 -0.002183597 -0.002330897 0.000183240 0.009049103 -0.036708671 -0.004133125 0.009105953 0.036656357 -0.004113606 -0.014103281 0.000043979 0.005334804 0.012311642 0.012251215 0.001162168 0.012314532 -0.012404336 0.001173720 0.009620587 0.003127855 0.000864535 0.009637193 -0.003089897 0.000852144 -0.007466988 0.000003596 -0.005806788 0.003054202 -0.000003551 0.005165080 -0.002975524 0.004863386 -0.000735592 -0.002989535 -0.004894454 -0.000742628 -0.002167362 0.007171193 -0.000149570 -0.002166017 -0.007104755 -0.000147165 0.005468662 0.002415780 0.000475981 0.005465382 -0.002417262 0.000473805 0.061909264 0.014692031 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -535.629391711302 -535.629808592779 -0.000416881476 -535.629809870295 -0.000001277516 -535.629810833574 -0.000000963279 -535.629811765823 -0.000000932249 -535.629772505707 0.000039260116 -535.629772717135 -0.000000211428 -535.629772668009 0.000000049126 -535.629772731621 -0.000000063612 -535.629772734831 -0.000000003210 -535.629772735090 -0.000000000259 -535.629772735147 -0.000000000057 -535.629772735145 0.000000000003 -535.629772735 13 5.330278172456e+02 -2.525458197600e+03 8.184355410348e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O 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 -18.772666 -18.772666 -10.003893 -10.003884 -9.943543 -9.943271 -9.942862 -9.942586 -9.941078 -9.941064 -9.930087 -9.900244 -0.967882 -0.963928 -0.822096 -0.764038 -0.712369 -0.703285 -0.627180 -0.603412 -0.566808 -0.520194 -0.519661 -0.454022 -0.448846 -0.437858 -0.424068 -0.414583 -0.387785 -0.382789 -0.376776 -0.358500 -0.352867 -0.351110 -0.338358 -0.333124 -0.328726 -0.312251 -0.260434 -0.260125 -0.228460 -0.207455 -0.124312 -0.103580 -0.025909 -0.024909 0.086455 0.092311 0.101186 0.104745 0.105543 0.116750 0.123547 0.137211 0.156926 0.159963 0.175872 0.183999 0.185515 0.189526 0.208294 0.215754 0.245145 0.249334 0.251797 0.273392 0.278287 0.288100 0.297245 0.300204 0.316544 0.319041 0.328467 0.345006 0.346058 0.357837 0.369538 0.370212 0.384175 0.384245 0.402633 0.415541 0.430748 0.438060 0.439533 0.459193 0.474152 0.499307 0.527057 0.533096 0.534037 0.547062 0.583928 0.593094 0.600027 0.660989 0.687704 0.694126 0.742216 0.760647 0.771661 0.809285 0.815608 0.820464 0.872060 0.897004 0.931454 0.931655 0.971473 0.979442 1.002015 1.066077 1.076743 1.098211 1.101168 1.128475 1.154884 1.177545 1.199527 1.267176 1.377954 1.428817 1.652088 1.715401 22.255185 22.466751 22.541126 22.543023 22.547927 22.615584 22.655486 22.666304 22.667242 22.759362 41.523592 41.551464 29.116684 29.116954 15.954520 15.955483 15.956234 15.955874 15.951897 15.950990 15.953796 15.955749 15.955370 15.957302 2.612320 2.684458 1.551626 1.525528 1.660781 1.533138 1.449735 1.769815 1.500261 1.747086 1.207529 1.157367 1.396402 1.632867 1.230100 1.236386 2.065071 1.248195 1.926407 1.701276 1.181119 1.619193 1.372968 1.404148 1.431489 1.550196 1.448930 1.254212 2.262542 2.371908 1.880367 1.596612 1.806509 1.723879 1.338823 1.817485 1.213145 1.194358 1.244926 1.188108 1.297424 1.527786 1.295677 0.919570 1.366776 1.323286 2.086541 1.132123 1.229926 1.815535 1.246434 1.373982 1.257253 1.981292 1.720586 1.632555 1.401001 1.825958 1.464474 2.208386 1.622343 1.718502 1.636443 1.630088 1.760555 1.672569 2.224707 2.130501 2.062825 1.870260 2.088506 1.934319 1.982315 1.823750 1.974848 2.169049 2.472374 1.859253 2.932142 1.717145 2.040269 3.313011 2.106381 2.554425 1.763703 2.966418 2.202013 2.581448 2.605584 2.501368 2.688310 2.599567 2.885108 2.760100 3.027853 2.811889 2.896827 3.061820 3.073702 2.784105 2.861654 2.598023 2.603663 2.656378 2.655256 2.760982 3.013256 2.684101 2.845791 2.870149 5.147509 5.212237 57.413930 57.411562 57.412606 57.408715 57.402010 57.395635 57.393406 57.396350 57.384358 57.385781 105.843754 105.841871 5.330278172456D+02 PT666.900S 2017-06-29T13:45:51.000+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 O O C C C C C C C C C C H H H H H H H H -0.146755 -0.146759 -0.317429 0.209225 0.209285 -0.004233 -0.004255 -0.706011 -0.368030 -0.367961 -0.213054 -0.213079 0.286156 0.220936 0.250360 0.250388 0.285391 0.285329 0.245244 0.245252 0.00000 -9.94327 -9.94286 -9.94259 -9.94108 -9.94106 -9.93009 -9.90024 -0.96788 -0.96393 -0.82210 -0.76404 -0.71237 -0.70328 -0.62718 -0.60341 -0.56681 -0.52019 -0.51966 -0.45402 -0.44885 -0.43786 -0.42407 -0.41458 -0.38778 -0.38279 -0.37678 -0.35850 -0.35287 -0.35111 -0.33836 -0.33312 -0.32873 -0.31225 -0.26043 -0.26013 -0.22846 -0.20745 -0.12431 -0.10358 -0.02591 -0.02491 0.08645 0.09231 0.10119 0.10475 0.10554 0.11675 0.12355 0.13721 0.15693 0.15996 0.17587 0.18400 0.18551 0.18953 0.20829 0.21575 0.24515 0.24933 0.25180 0.27339 0.27829 0.28810 0.29724 0.30020 0.31654 0.31904 0.32847 0.34501 0.34606 0.35784 0.36954 0.37021 0.38417 0.38425 0.40263 0.41554 0.43075 0.43806 0.43953 0.45919 0.47415 0.49931 0.52706 0.53310 0.53404 0.54706 0.58393 0.59309 0.60003 0.66099 0.68770 0.69413 0.74222 0.76065 0.77166 0.80929 0.81561 0.82046 0.87206 0.89700 0.93145 0.93165 0.97147 0.97944 1.00202 1.06608 1.07674 1.09821 1.10117 1.12848 1.15488 1.17754 1.19953 1.26718 1.37795 1.42882 1.65209 1.71540 22.25518 22.46675 22.54113 22.54302 22.54793 22.61558 22.65549 22.66630 22.66724 22.75936 41.52359 41.55146 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.77267 -18.77267 -10.00389 -10.00388 -9.94354 -9.94327 -9.94286 -9.94259 -9.94108 -9.94106 -9.93009 -9.90024 -0.96788 -0.96393 -0.82210 -0.76404 -0.71237 -0.70328 -0.62718 -0.60341 -0.56681 -0.52019 -0.51966 -0.45402 -0.44885 -0.43786 -0.42407 -0.41458 -0.38778 -0.38279 -0.37678 -0.35850 -0.35287 -0.35111 -0.33836 -0.33312 -0.32873 -0.31225 -0.26043 -0.26013 -0.22846 -0.20745 -0.12431 -0.10358 -0.02591 -0.02491 0.08645 0.09231 0.10119 0.10475 0.10554 0.11675 0.12355 0.13721 0.15693 0.15996 0.17587 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9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13255 0.85911 0.98051 0.85776 1.32331 1.08487 0.95279 0.41093 0.22508 0.34370 1.13255 0.85911 0.98051 0.85776 1.32329 1.08488 0.95279 0.41092 0.22509 0.34370 1.17426 0.81404 0.72183 0.61192 0.88727 0.85552 0.91091 0.06488 0.08089 0.19190 1.17437 0.81375 0.75608 0.47409 0.91910 0.92310 0.76353 -0.04670 -0.23274 0.22960 1.17437 0.81375 0.75608 0.47409 0.91910 0.92310 0.76353 -0.04670 -0.23274 0.22960 1.17464 0.81371 0.78970 0.37175 0.91825 0.87607 0.66499 0.14197 0.08599 0.16701 1.17464 0.81371 0.78970 0.37175 0.91825 0.87607 0.66499 0.14197 0.08599 0.16701 1.17424 0.81437 0.72607 0.69862 0.87474 0.94543 0.88718 0.17218 0.22273 0.16793 1.17440 0.81401 0.75664 0.55366 0.91109 0.96272 0.73226 0.04643 0.19668 0.21137 1.17440 0.81401 0.75664 0.55366 0.91109 0.96271 0.73226 0.04643 0.19668 0.21137 1.17445 0.81413 0.76027 0.52976 0.94031 0.91757 0.73322 0.10911 -0.00751 0.23596 1.17445 0.81413 0.76027 0.52976 0.94031 0.91757 0.73322 0.10909 -0.00750 0.23596 0.50243 0.22219 0.50907 0.26956 0.50779 0.24729 0.50779 0.24729 0.51069 0.20994 0.51069 0.20994 0.51415 0.24467 0.51415 0.24467 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C C C H H H H H H H H -0.170609 -0.170610 -0.313421 0.225822 0.225823 -0.004077 -0.004079 -0.683480 -0.359262 -0.359261 -0.207263 -0.207264 0.275375 0.221366 0.244921 0.244922 0.279374 0.279374 0.241175 0.241176 0.00000 1.28459915e+00 -5.20665383e-05 2.35130761e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2651 -0.0001 0.0598 3.2657 -57.7545 -81.3348 -69.2735 -0.0008 0.6651 0.0002 11.6997 -11.8805 0.1808 -0.0008 0.6651 0.0002 32.3563 -0.0151 -9.9447 42.4303 -0.0002 -0.2406 -8.3674 -0.0026 -0.8112 -0.0009 -1434.4724 -908.7788 -115.2235 0.0102 31.9670 0.0186 0.0068 21.8070 0.0045 -409.9772 -302.5407 -158.3051 0.0011 5.2858 0.0058 0 -535.6297727 3.237E-9 1.081E-4 8.6984763,-8.8328955,0.1344192,-0.0006216,0.4945215,0.0001803 C01 [X(C10H8O2)] 1.2845992 -0.0000521 0.0235131 @ -0.000049595 0.000010371 0.000032389 -0.000049036 -0.000009458 0.000030348 -0.000412077 -0.000000600 0.000310927 0.000135277 -0.000171218 0.000040140 0.000135079 0.000171389 0.000037896 0.000038900 0.000271585 -0.000139294 0.000037854 -0.000272091 -0.000133310 0.000220868 0.000000367 -0.000205574 -0.000020762 0.000014805 -0.000001363 -0.000021103 -0.000015891 -0.000001431 0.000026992 -0.000127136 0.000007371 0.000027008 0.000127792 0.000006248 0.000046687 0.000000444 -0.000060377 -0.000008004 -0.000000147 0.000043201 -0.000046022 0.000019601 0.000002483 -0.000046149 -0.000019978 0.000002585 -0.000004789 0.000019319 0.000006058 -0.000004567 -0.000018954 0.000006246 -0.000003278 0.000029684 0.000007639 -0.000003281 -0.000029884 0.000007819 152.1058 AuxInfo=1/0/N:8,11,12,9,10,3,4,5,6,7,1,2/E:(2,3)(4,5)(7,8)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:20O1O1CC3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;s4;s1s3s4;s2s3s5;s3;s4;s5;s9;s10s11;s3;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000096159 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H8O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:8,11,12,9,10,3,4,5,6,7,1,2/E:(2,3)(4,5)(7,8)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:20O1O1CC3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;s4;s1s3s4;s2s3s5;s3;s4;s5;s9;s10s11;s3;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24156.inp" -scrdir="/scratch/" chk=000096159-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000096159 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 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 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 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 (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| 0.000422 0.000108 0.010567 0.003265 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.586914e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 638.3650660013 136 320 136 42 42 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:8,11,12,9,10,3,4,5,6,7,1,2/E:(2,3)(4,5)(7,8)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:20O1O1CC3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;s4;s1s3s4;s2s3s5;s3;s4;s5;s9;s10s11;s3;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.850202 0.000000 2.498293 2.498294 0.000000 2.459315 3.596716 2.456676 0.000000 3.596715 2.459316 2.456676 1.420174 0.000000 1.258260 3.661971 1.543592 1.495737 2.387511 0.000000 3.661971 1.258261 1.543592 2.387511 1.495738 2.438417 0.000000 3.111562 3.111550 1.547318 3.670019 3.670018 2.592011 2.592013 0.000000 3.129793 4.873691 3.839545 1.410897 2.465241 2.623742 3.728400 4.982120 0.000000 4.873691 3.129793 3.839545 2.465242 1.410896 3.728400 2.623742 4.982116 2.877665 0.000000 4.519625 5.228093 4.824610 2.420283 2.807112 3.860173 4.286358 6.001439 1.413411 2.468824 0.000000 5.228095 4.519624 4.824611 2.807115 2.420282 4.286360 3.860173 6.001438 2.468826 1.413410 1.423851 0.000000 2.879035 2.879048 1.110469 3.118973 3.118975 2.163313 2.163312 2.166578 4.432571 4.432574 5.421569 5.421572 0.000000 3.374011 3.373981 2.201819 3.705181 3.705176 2.865878 2.865875 1.104166 4.899514 4.899505 5.841903 5.841898 3.097834 0.000000 2.907888 4.145409 2.183391 4.187472 4.482268 2.845870 3.533734 1.102889 5.394175 5.854561 6.567095 6.759376 2.496766 1.789219 0.000000 4.145415 2.907889 2.183392 4.482274 4.187480 3.533734 2.845880 1.102889 5.854569 5.394183 6.759384 6.567104 2.496762 1.789220 1.799641 0.000000 2.957935 5.772646 4.357516 2.179280 3.456114 2.913396 4.565344 5.387996 1.094567 3.972162 2.195841 3.469267 4.887136 5.312433 5.596330 6.359015 0.000000 5.772644 2.957930 4.357513 3.456114 2.179279 4.565342 2.913391 5.387989 3.972162 1.094567 3.469267 2.195843 4.887137 5.312416 6.359005 5.596334 5.066606 0.000000 5.271926 6.315409 5.862015 3.418836 3.902412 4.782988 5.381056 7.014281 2.176893 3.451473 1.095482 2.179366 6.437191 6.816283 7.520068 7.812677 2.533810 4.364731 0.000000 6.315411 5.271928 5.862017 3.902415 3.418837 5.381058 4.782989 7.014281 3.451475 2.176896 2.179365 1.095482 6.437196 6.816278 7.812670 7.520078 4.364730 2.533815 2.492925 0.000000 C10H8O2 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 0 152.1058 AuxInfo=1/0/N:8,11,12,9,10,3,4,5,6,7,1,2/E:(2,3)(4,5)(7,8)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:20O1O1CC3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;s4;s1s3s4;s2s3s5;s3;s4;s5;s9;s10s11;s3;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 1.5324304 0.8582354 0.5678464 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= 3916 NPrTT= 20376 LenC2= 3726 LenP2D= 13433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.03D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -535.407626495505 -535.468407297563 -0.060780802058 -535.547397182654 -0.078989885092 -535.146884952356 0.400512230298 -535.600725327326 -0.453840374970 -535.629610985673 -0.028885658346 -535.629770121386 -0.000159135714 -535.629785439843 -0.000015318456 -535.629789514069 -0.000004074227 -535.629784786165 0.000004727904 -535.629784956048 -0.000000169884 -535.629784949088 0.000000006960 -535.629784995404 -0.000000046316 -535.629785008512 -0.000000013108 -535.629785008627 -0.000000000115 -535.629785008706 -0.000000000079 -535.629785008706 0.000000000000 -535.629785009 17 5.330277565142e+02 -2.525458063480e+03 8.184354559558e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 402653184 MDV= 359178665 LenX= 359178665 LenY= 359159728 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690260. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.27D-15 1.59D-09 XBig12= 3.50D+02 1.42D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.27D-15 1.59D-09 XBig12= 1.18D+02 1.85D+00. 60 vectors produced by pass 2 Test12= 6.27D-15 1.59D-09 XBig12= 3.34D-01 1.13D-01. 60 vectors produced by pass 3 Test12= 6.27D-15 1.59D-09 XBig12= 3.81D-04 2.37D-03. 47 vectors produced by pass 4 Test12= 6.27D-15 1.59D-09 XBig12= 5.64D-08 2.93D-05. 8 vectors produced by pass 5 Test12= 6.27D-15 1.59D-09 XBig12= 3.47D-12 2.21D-07. 2 vectors produced by pass 6 Test12= 6.27D-15 1.59D-09 XBig12= 9.84D-16 4.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 297 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.993 0.000 124.098 4.733 0.000 53.413 281.137 0.000 302.643 16.223 -0.001 83.260 (Enter /mnt/data/applications/G09/g09/l716.exe) PT623.300S 2017-06-29T13:49:05.000+02:00 -18.77267 -18.77267 -10.00390 -10.00389 -9.94355 -9.94327 -9.94287 -9.94259 -9.94108 -9.94106 -9.93009 -9.90024 -0.96788 -0.96393 -0.82210 -0.76404 -0.71237 -0.70329 -0.62718 -0.60341 -0.56681 -0.52020 -0.51966 -0.45402 -0.44885 -0.43786 -0.42407 -0.41458 -0.38779 -0.38279 -0.37678 -0.35850 -0.35287 -0.35111 -0.33836 -0.33312 -0.32873 -0.31225 -0.26044 -0.26013 -0.22846 -0.20746 -0.12431 -0.10358 -0.02591 -0.02491 0.08645 0.09231 0.10118 0.10474 0.10554 0.11675 0.12354 0.13721 0.15692 0.15996 0.17587 0.18400 0.18551 0.18952 0.20829 0.21575 0.24514 0.24933 0.25179 0.27339 0.27828 0.28810 0.29722 0.30021 0.31655 0.31904 0.32848 0.34501 0.34604 0.35784 0.36953 0.37019 0.38417 0.38423 0.40264 0.41554 0.43074 0.43807 0.43953 0.45918 0.47415 0.49931 0.52706 0.53310 0.53403 0.54707 0.58392 0.59310 0.60002 0.66099 0.68769 0.69413 0.74221 0.76065 0.77167 0.80928 0.81561 0.82046 0.87206 0.89700 0.93145 0.93164 0.97147 0.97944 1.00199 1.06606 1.07674 1.09820 1.10117 1.12847 1.15488 1.17755 1.19953 1.26717 1.37795 1.42883 1.65208 1.71540 22.25518 22.46675 22.54112 22.54302 22.54793 22.61558 22.65548 22.66630 22.66724 22.75936 41.52359 41.55146 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 O O C C C C C C C C C C H H H H H H H H -0.170598 -0.170600 -0.313443 0.225828 0.225829 -0.004080 -0.004080 -0.683447 -0.359278 -0.359277 -0.207272 -0.207273 0.275388 0.221369 0.244918 0.244918 0.279370 0.279370 0.241179 0.241179 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.170598 -0.170600 -0.038055 0.225828 0.225829 -0.004080 -0.004080 0.027758 -0.079908 -0.079907 0.033907 0.033906 0.00000 1.28362212e+00 1.55212452e-06 5.74214231e-02 1.49993320e+02 -1.89210657e-05 1.24098495e+02 4.73324464e+00 -5.38794585e-05 5.34134885e+01 -7.5555 -1.3383 -0.0001 0.0006 0.0008 7.6646 47.8417 120.6214 157.9114 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.8242 120.6205 157.9111 187.3908 208.2235 235.0963 270.2411 326.1134 420.0031 437.9650 501.6009 523.2466 544.2835 604.4300 672.5194 679.9369 739.0771 768.8629 799.4765 801.9702 910.3601 926.9380 934.7551 983.8231 1011.0307 1013.5000 1044.9252 1075.9763 1092.1389 1126.5626 1173.1654 1183.4725 1218.7999 1235.4619 1265.1642 1280.8351 1383.9019 1407.3533 1451.5641 1452.0767 1472.0871 1478.7718 1590.4226 1596.9965 1631.3647 1655.1601 2979.8776 2998.5237 3099.3039 3110.1539 3137.2517 3150.9067 3162.5604 3172.1876 4.0935 4.8923 6.2222 1.1147 2.3946 6.6089 4.2697 10.0121 3.1520 4.4719 5.3424 7.4121 9.7707 3.6332 4.7518 5.3948 2.0541 4.2022 3.6831 1.6590 1.3984 2.7856 3.7116 1.3971 2.0768 1.3589 1.9454 2.2164 1.6386 2.8428 1.1300 1.9975 1.6721 1.6240 3.7173 1.6367 1.2028 7.2342 2.5132 2.5632 1.0488 1.0525 7.4364 7.6445 10.2913 12.3097 1.0807 1.0344 1.1007 1.1015 1.0864 1.0901 1.0956 1.1004 0.0055 0.0419 0.0914 0.0231 0.0612 0.2152 0.1837 0.6274 0.3276 0.5054 0.7920 1.1956 1.7054 0.7820 1.2662 1.4695 0.6611 1.4636 1.3870 0.6287 0.6828 1.4102 1.9108 0.7968 1.2508 0.8224 1.2515 1.5118 1.1515 2.1257 0.9163 1.6484 1.4635 1.4605 3.5056 1.5820 1.3572 8.4421 3.1200 3.1843 1.3391 1.3560 11.0825 11.4870 16.1371 19.8691 5.6541 5.4796 6.2295 6.2779 6.2999 6.3768 6.4562 6.5243 7.8079 0.0113 1.1469 0.5369 0.8816 0.2457 6.5566 9.0937 6.4079 0.0758 9.9384 0.7372 9.9907 0.3533 0.1248 5.6417 48.3497 0.0327 0.7109 41.0920 0.1405 38.2617 6.9510 2.8680 0.1766 0.0055 0.0997 2.5643 0.4080 0.3054 13.4238 2.6672 1.3049 40.3892 208.3671 4.7568 21.0478 12.0167 0.3245 0.1266 20.4276 3.6480 165.4934 0.6462 178.3809 82.4499 3.1697 25.6854 23.2266 8.6200 1.6760 4.0352 5.4761 22.8884 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 -0.01 0.21 0.00 0.01 0.21 0.03 0.00 -0.05 0.02 0.00 0.02 0.02 0.00 0.02 0.01 0.00 0.08 0.01 0.00 0.08 -0.17 0.00 -0.31 0.02 0.00 -0.03 0.02 0.00 -0.03 0.03 0.00 -0.09 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