Gaussian 09 GINC-KIMIK2068 CBGUSER 000029159 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 174.13449999999995 0 1 AuxInfo=1/0/N:12,13,8,9,10,14,11,3,5,6,4,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:21O1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s4;s1s5s6;s3;s5;s6;s2s4;s8;s9s12;s2s10;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16370.inp" -scrdir="/scratch/" chk=000029159.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 000029159 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 5 5 6 6 8 8 9 9 10 10 11 12 12 13 14 7 11 14 4 5 8 6 11 7 9 7 10 12 15 13 16 14 17 18 13 19 20 21 1.2113 1.3564 1.3648 1.4433 1.4061 1.383 1.3996 1.3734 1.4797 1.3799 1.4783 1.3752 1.4005 1.0848 1.395 1.0833 1.3859 1.0813 1.0837 1.4086 1.0871 1.0869 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 5 3 3 6 3 3 7 4 4 7 1 1 5 3 3 12 5 5 13 6 6 14 2 2 4 8 8 13 9 9 12 2 2 10 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 5 8 8 6 11 11 7 9 9 7 10 10 5 6 6 12 15 15 13 16 16 14 17 17 4 18 18 13 19 19 12 20 20 10 21 21 117.4842 108.9302 131.3752 119.6946 109.6205 132.7294 117.6501 107.5411 123.2649 129.194 107.4541 122.9377 129.6082 126.7919 126.7539 106.4541 118.1843 121.6442 120.1714 116.8521 122.0349 121.113 114.7844 123.0067 122.2089 122.1978 115.3573 122.4449 121.1391 119.5222 119.3388 120.865 119.7209 119.4141 124.9458 114.561 120.4932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 11 11 5 5 8 8 4 4 8 8 4 4 5 5 3 3 11 11 3 3 6 6 3 3 9 9 3 3 7 7 4 4 10 10 4 4 7 7 3 3 15 15 5 5 16 16 6 6 17 17 8 8 19 19 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 14 14 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 4 18 10 21 6 11 6 11 7 9 7 9 12 15 12 15 7 10 7 10 2 18 2 18 1 6 1 6 13 16 13 16 1 5 1 5 14 17 14 17 13 19 13 19 12 20 12 20 2 21 2 21 9 20 9 20 -0.0097 -179.9921 0.0127 -179.9972 0.0087 179.973 -179.9538 0.0104 0.0067 -179.9665 179.9744 0.0011 179.9589 -0.0248 -0.0003 -179.984 -0.0204 179.9639 -179.9908 -0.0065 -179.9552 0.026 0.0068 179.988 -179.9376 -0.0188 0.0335 179.9524 0.0033 179.9853 -179.9638 0.0182 179.9429 0.024 -0.04 -179.9589 0.0087 179.9979 179.9892 -0.0215 -0.0051 -179.9927 179.9789 -0.0087 -0.0086 179.998 -179.9908 0.0159 -0.0121 179.9985 179.9986 0.0091 0.0098 -179.9968 179.9975 -0.0091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 126 126 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 21 21 21 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= 4851 NPrTT= 25515 LenC2= 4563 LenP2D= 16328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.13D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01050 0.01553 0.01737 0.01883 0.01906 0.01979 0.02024 0.02059 0.02073 0.02090 0.02207 0.02230 0.02239 0.02252 0.02262 0.02351 0.02367 0.02391 0.14646 0.16000 0.16000 0.16000 0.16005 0.16021 0.16228 0.21698 0.22388 0.22579 0.22687 0.23391 0.24556 0.24921 0.25008 0.25087 0.27650 0.33519 0.35156 0.35189 0.35348 0.35431 0.35573 0.35638 0.36114 0.38463 0.39062 0.41894 0.42826 0.44085 0.45038 0.45848 0.47625 0.48392 0.49383 0.49698 0.50493 0.53690 0.87256 RFO step: Lambda=-8.27884348D-07. 1 2 3 0.00083922 0.00000129 0.00000000 0.00000104 0.00000077 0.00000077 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.38105 2.59621 2.58051 2.81275 2.69985 2.65555 2.69570 2.65953 2.83998 2.65257 2.85997 2.64515 2.68590 2.06953 2.68056 2.06944 2.68903 2.06774 2.07017 2.67659 2.07062 2.06919 2.06994 2.06648 1.89073 2.29678 2.09567 1.89502 2.31851 2.06965 1.90679 2.12361 2.25279 1.90048 2.10321 2.27950 2.23392 2.21751 1.83176 2.06689 2.11907 2.09723 2.06388 2.09937 2.11993 2.03927 2.12293 2.12099 2.12722 2.01918 2.13679 2.11653 2.08328 2.08337 2.09979 2.09499 2.08840 2.16054 2.01620 2.10644 -0.00001 3.14144 0.00001 3.14154 0.00001 -3.14136 3.14135 -0.00001 -0.00043 3.14130 3.14138 -0.00008 -3.14131 0.00018 0.00001 3.14150 0.00041 -3.14133 -3.14137 0.00008 3.14132 -0.00012 -0.00003 -3.14147 3.14072 0.00066 -0.00103 -3.14108 0.00010 3.14156 -3.14132 0.00014 -3.14073 -0.00065 0.00103 3.14110 -0.00007 -3.14155 3.14134 -0.00014 0.00003 3.14158 -3.14146 0.00008 -0.00006 3.14151 -3.14152 0.00005 0.00003 -3.14149 3.14151 -0.00001 0.00000 -3.14157 -3.14155 0.00007 -0.00002 0.00013 -0.00013 -0.00016 0.00008 -0.00001 0.00011 -0.00023 -0.00033 0.00005 -0.00023 -0.00009 0.00000 -0.00002 -0.00008 -0.00007 0.00009 -0.00011 -0.00002 0.00006 -0.00005 0.00000 0.00002 -0.00005 -0.00001 0.00003 -0.00002 -0.00004 0.00000 0.00004 -0.00003 0.00002 0.00001 -0.00004 -0.00001 0.00005 -0.00006 -0.00006 0.00012 0.00000 0.00004 -0.00005 -0.00003 0.00004 0.00000 -0.00006 0.00008 -0.00002 0.00000 -0.00007 0.00006 -0.00001 0.00002 -0.00001 0.00005 0.00000 -0.00005 0.00006 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00004 0.00004 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00004 -0.00004 0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00035 0.00004 -0.00022 0.00029 -0.00003 -0.00009 0.00006 -0.00014 -0.00047 0.00006 -0.00016 -0.00005 0.00002 -0.00003 -0.00005 0.00001 0.00008 0.00001 -0.00003 -0.00005 0.00001 -0.00003 0.00000 0.00004 -0.00013 0.00006 0.00007 -0.00008 -0.00006 0.00014 0.00011 -0.00008 -0.00002 -0.00004 -0.00013 0.00018 0.00001 -0.00016 0.00015 -0.00003 -0.00001 0.00004 0.00004 -0.00021 0.00016 0.00002 0.00003 -0.00004 -0.00009 0.00010 -0.00001 0.00002 -0.00012 0.00010 -0.00002 -0.00008 0.00010 0.00003 0.00023 -0.00026 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00004 -0.00004 -0.00001 -0.00001 0.00004 0.00003 0.00000 -0.00001 0.00004 0.00003 0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00008 0.00007 -0.00009 0.00006 0.00001 0.00000 0.00002 0.00000 0.00008 -0.00006 0.00009 -0.00005 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00024 -0.00023 -0.00038 0.00021 -0.00002 0.00027 -0.00042 -0.00089 0.00011 -0.00063 -0.00018 0.00001 -0.00005 -0.00019 -0.00016 0.00022 -0.00026 -0.00005 0.00012 -0.00013 0.00003 0.00006 -0.00021 0.00001 0.00008 -0.00009 -0.00013 -0.00001 0.00014 -0.00014 0.00011 0.00003 -0.00015 -0.00004 0.00018 -0.00022 -0.00017 0.00040 0.00002 0.00025 -0.00028 -0.00016 0.00023 -0.00007 -0.00021 0.00040 -0.00019 0.00002 -0.00043 0.00042 -0.00005 0.00012 -0.00007 0.00017 0.00007 -0.00024 0.00030 -0.00016 -0.00014 0.00000 0.00052 -0.00005 0.00015 -0.00003 -0.00077 0.00076 0.00001 0.00158 0.00098 0.00090 0.00030 -0.00095 -0.00062 -0.00009 0.00024 -0.00152 -0.00094 -0.00090 -0.00031 0.00098 0.00043 0.00018 -0.00038 0.00299 -0.00243 0.00365 -0.00177 -0.00033 0.00013 -0.00106 -0.00060 -0.00295 0.00240 -0.00361 0.00174 0.00027 -0.00015 0.00100 0.00058 -0.00008 0.00010 -0.00041 -0.00023 0.00015 0.00024 -0.00031 -0.00022 -0.00009 -0.00030 0.00033 0.00012 0.00006 -0.00004 -0.00012 -0.00022 0.00033 0.00029 -0.00045 -0.00008 0.00018 -0.00011 0.00033 -0.00057 -0.00136 0.00016 -0.00080 -0.00023 0.00004 -0.00007 -0.00024 -0.00015 0.00030 -0.00025 -0.00008 0.00007 -0.00011 0.00000 0.00006 -0.00018 -0.00012 0.00013 -0.00002 -0.00021 -0.00007 0.00028 -0.00003 0.00002 0.00001 -0.00019 -0.00017 0.00036 -0.00022 -0.00033 0.00055 -0.00001 0.00024 -0.00024 -0.00011 0.00002 0.00009 -0.00020 0.00042 -0.00023 -0.00007 -0.00033 0.00040 -0.00004 0.00001 0.00003 0.00015 -0.00001 -0.00014 0.00033 0.00006 -0.00039 0.00000 0.00051 -0.00005 0.00015 -0.00002 -0.00074 0.00072 0.00001 0.00154 0.00094 0.00089 0.00030 -0.00091 -0.00059 -0.00009 0.00023 -0.00148 -0.00091 -0.00088 -0.00031 0.00095 0.00041 0.00017 -0.00037 0.00291 -0.00236 0.00356 -0.00171 -0.00032 0.00012 -0.00103 -0.00059 -0.00286 0.00234 -0.00352 0.00169 0.00026 -0.00015 0.00098 0.00057 -0.00008 0.00010 -0.00040 -0.00022 0.00014 0.00023 -0.00031 -0.00022 -0.00009 -0.00029 0.00032 0.00012 0.00006 -0.00003 -0.00012 -0.00021 2.38138 2.59650 2.58006 2.81267 2.70002 2.65544 2.69602 2.65897 2.83862 2.65274 2.85918 2.64493 2.68594 2.06946 2.68032 2.06929 2.68933 2.06749 2.07009 2.67666 2.07050 2.06919 2.07000 2.06631 1.89061 2.29692 2.09566 1.89481 2.31844 2.06993 1.90676 2.12363 2.25280 1.90029 2.10304 2.27986 2.23370 2.21717 1.83231 2.06688 2.11932 2.09699 2.06377 2.09939 2.12003 2.03907 2.12336 2.12076 2.12715 2.01884 2.13719 2.11650 2.08328 2.08340 2.09994 2.09499 2.08826 2.16087 2.01626 2.10605 -0.00001 -3.14124 -0.00003 -3.14150 -0.00001 3.14109 -3.14111 -0.00001 0.00110 -3.14094 -3.14092 0.00022 3.14097 -0.00041 -0.00008 -3.14145 -0.00107 3.14095 3.14093 -0.00023 -3.14092 0.00029 0.00014 3.14135 -3.13956 -0.00170 0.00253 3.14039 -0.00021 -3.14150 3.14083 -0.00046 3.13959 0.00169 -0.00249 -3.14039 0.00019 3.14149 -3.14087 0.00043 -0.00005 -3.14151 3.14132 -0.00014 0.00008 -3.14145 3.14136 -0.00017 -0.00006 3.14141 -3.14136 0.00011 0.00006 3.14158 3.14152 -0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000326 0.000060 0.005131 0.000839 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.136158e-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 1 2 2 3 3 3 4 4 5 5 6 6 8 8 9 9 10 10 11 12 12 13 14 7 11 14 4 5 8 6 11 7 9 7 10 12 15 13 16 14 17 18 13 19 20 21 1.26 1.3739 1.3655 1.4884 1.4287 1.4053 1.4265 1.4074 1.5029 1.4037 1.5134 1.3998 1.4213 1.0952 1.4185 1.0951 1.423 1.0942 1.0955 1.4164 1.0957 1.095 1.0954 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 11 4 4 5 3 3 6 3 3 7 4 4 7 1 1 5 3 3 12 5 5 13 6 6 14 2 2 4 8 8 13 9 9 12 2 2 10 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 5 8 8 6 11 11 7 9 9 7 10 10 5 6 6 12 15 15 13 16 16 14 17 17 4 18 18 13 19 19 12 20 20 10 21 21 118.4008 108.3308 131.596 120.0732 108.5766 132.841 118.5824 109.2512 121.6736 129.0752 108.8893 120.505 130.6056 127.994 127.0538 104.9521 118.4239 121.4139 120.1622 118.2516 120.2853 121.4631 116.8413 121.6351 121.5235 121.8806 115.6902 122.4292 121.2685 119.3629 119.3686 120.3092 120.0342 119.6566 123.7899 115.5198 120.6904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-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 = 0.0|-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 14 14 11 11 5 5 8 8 4 4 8 8 4 4 5 5 3 3 11 11 3 3 6 6 3 3 9 9 3 3 7 7 4 4 10 10 4 4 7 7 3 3 15 15 5 5 16 16 6 6 17 17 8 8 19 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 11 11 14 14 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 4 18 10 21 6 11 6 11 7 9 7 9 12 15 12 15 7 10 7 10 2 18 2 18 1 6 1 6 13 16 13 16 1 5 1 5 14 17 14 17 13 19 13 19 12 20 12 20 2 21 2 21 9 20 9 -0.0006 -180.009 0.0008 -180.0033 0.0007 180.0136 -180.0137 -0.0008 -0.0248 -180.017 -180.0124 -0.0045 180.0164 0.0106 0.0006 -180.0052 0.0234 180.0152 180.0127 0.0045 -180.0158 -0.0069 -0.002 180.0069 -180.0501 0.0378 -0.0588 180.0292 0.006 -180.0016 180.0155 0.008 180.0496 -0.0373 0.0589 -180.028 -0.0043 180.0024 -180.0145 -0.0079 0.0017 -180.001 180.0074 0.0047 -0.0036 -180.0049 180.004 0.0027 0.0016 180.006 -180.005 -0.0007 -0.0001 180.0012 180.0025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 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2S 19 H 1S 2S 20 H 1S 2S 21 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 1.13246 0.85918 0.97708 0.84120 1.35695 1.09870 0.94191 0.39262 0.18719 0.32754 1.15981 0.83028 0.89628 0.73507 1.04443 1.06397 0.80330 0.06549 0.10338 0.28050 1.17427 0.81367 0.75743 0.40978 0.92571 0.94644 0.77617 -0.10533 -0.19069 0.20932 1.17424 0.81365 0.75873 0.39043 0.93654 0.94849 0.77769 -0.11636 -0.16131 0.21771 1.17426 0.81369 0.75311 0.42783 0.93768 0.92001 0.79462 -0.03471 -0.24056 0.23019 1.17428 0.81372 0.75865 0.39195 0.94515 0.92985 0.77267 -0.08119 -0.23406 0.22206 1.17450 0.81356 0.79533 0.29457 0.94652 0.88935 0.69461 0.46733 0.09736 0.16493 1.17432 0.81398 0.75175 0.54085 0.92833 0.95504 0.76129 0.06613 0.18278 0.22890 1.17434 0.81395 0.75580 0.55945 0.93575 0.96705 0.73502 0.07278 0.20406 0.20614 1.17431 0.81394 0.75520 0.54142 0.93965 0.97032 0.74449 -0.00021 0.19151 0.20463 1.17431 0.81400 0.76090 0.51691 0.88290 0.98179 0.76171 0.19831 0.20828 0.20808 1.17442 0.81409 0.76038 0.51270 0.93370 0.93706 0.73749 0.04778 0.07080 0.23345 1.17438 0.81412 0.75674 0.51773 0.95056 0.91566 0.75405 0.15514 -0.04943 0.24017 1.17439 0.81414 0.76980 0.48634 0.97478 0.87492 0.75024 0.18555 0.10538 0.22113 0.51980 0.22254 0.51689 0.19419 0.51470 0.20147 0.52299 0.21023 0.51874 0.24176 0.51887 0.23735 0.52052 0.22101 2.4358 1.5495 0.0002 2.8868 -70.7359 -83.4172 -82.1901 9.2298 0.0052 0.0019 8.0452 -4.6361 -3.4091 9.2298 0.0052 0.0019 41.6160 35.4265 -0.0120 19.1475 -35.9889 0.0299 -4.7738 -5.3939 -0.0090 0.0125 -2127.3455 -986.6845 -87.1003 128.4277 0.0645 36.4728 0.0177 -0.0119 -0.0036 -544.6734 -443.4306 -176.5430 -0.0158 0.0275 -6.4709 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:12,13,8,9,10,14,11,3,5,6,4,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:21O1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s4;s1s5s6;s3;s5;s6;s2s4;s8;s9s12;s2s10;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.270932 0.000000 3.611632 3.871690 0.000000 3.608956 2.431158 1.488445 0.000000 2.485450 4.746722 1.428697 2.365216 0.000000 2.485189 2.816752 2.367109 1.426502 2.392220 0.000000 1.259998 4.310570 2.390731 2.392330 1.502851 1.513432 0.000000 4.883089 4.735411 1.405257 2.639583 2.455209 3.747678 3.721711 0.000000 3.164754 6.121374 2.473363 3.706266 1.403681 3.772291 2.624560 2.870005 0.000000 3.184204 2.459865 3.696837 2.453849 3.772548 1.399753 2.647139 5.027115 5.127681 0.000000 4.869124 1.373856 2.654226 1.407365 3.752694 2.436504 3.718061 3.378373 5.050490 2.810509 0.000000 5.249338 6.111194 2.428230 3.874112 2.797753 4.740080 4.284066 1.421318 2.458895 6.107240 4.771995 0.000000 4.559689 6.696840 2.825495 4.290170 2.422271 4.756478 3.869510 2.473083 1.418492 6.154684 5.457971 1.416389 0.000000 4.574468 1.365549 4.237010 2.766667 4.725229 2.404758 3.874837 5.374777 6.127117 1.422975 2.353052 6.640761 6.960809 0.000000 5.793771 4.602710 2.185949 2.969577 3.458337 4.293908 4.576123 1.095150 3.965055 5.421619 3.238875 2.187163 3.461418 5.487808 0.000000 2.995175 6.883715 3.463438 4.534786 2.172551 4.302917 2.911657 3.964995 1.095102 5.553915 5.925215 3.459559 2.198397 6.707279 5.060091 0.000000 3.054569 3.444185 4.548637 3.456369 4.335101 2.182491 2.966663 5.928653 5.585211 1.094201 3.904347 6.894157 6.757371 2.202340 6.418149 5.815900 0.000000 5.799728 2.095821 3.011541 2.198709 4.327888 3.450883 4.591031 3.269756 5.484607 3.904739 1.095489 4.686703 5.620537 3.321202 2.779779 6.459384 4.998028 0.000000 6.338725 6.894221 3.421012 4.798010 3.893423 5.773844 5.378577 2.178999 3.446324 7.117826 5.525891 1.095723 2.174630 7.549394 2.508866 4.361005 7.943835 5.254066 0.000000 5.313804 7.791783 3.920318 5.383726 3.419598 5.795225 4.790864 3.458502 2.183090 7.186936 6.547858 2.177128 1.094968 8.038871 4.355770 2.538167 7.731335 6.674038 2.495552 0.000000 5.356364 2.086473 5.332274 3.860949 5.776305 3.410767 4.815271 6.458805 7.172315 2.194485 3.321361 7.734961 8.045030 1.095363 6.524750 7.697907 2.554164 4.177957 8.635887 9.118789 0.000000 1.4080835 0.5712318 0.4063739 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 4851 NPrTT= 25515 LenC2= 4546 LenP2D= 16187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.40D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -590.501857518850 -590.554705405203 -0.052847886352 -590.602649415539 -0.047944010336 -590.297849340343 0.304800075196 -590.636143484043 -0.338294143700 -590.662329124940 -0.026185640896 -590.662430038633 -0.000100913694 -590.662458202551 -0.000028163917 -590.662465751660 -0.000007549109 -590.662414700595 0.000051051065 -590.662414469713 0.000000230882 -590.662414864721 -0.000000395008 -590.662414872441 -0.000000007721 -590.662414891635 -0.000000019194 -590.662414892195 -0.000000000560 -590.662414892249 -0.000000000054 -590.662414892274 -0.000000000025 -590.662414892265 0.000000000009 -590.662414892 18 5.888864845924e+02 -2.944103600753e+03 9.800188513316e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.58312744e-01 6.09602845e-01 8.92207331e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.000911744 -0.078603841 0.000004393 -0.011579840 -0.001891549 -0.000019775 0.012873350 0.003283842 -0.000001393 -0.007563753 -0.000477671 0.000005355 -0.010209480 -0.004314730 -0.000063378 0.010523484 -0.009923959 -0.000062151 0.006232385 0.040856080 0.000098931 -0.000043942 0.013776810 0.000002271 0.005048881 -0.006394553 0.000012635 0.001513830 -0.010144236 -0.000032578 -0.008130266 0.023405824 0.000025328 0.010846907 0.000790147 0.000013339 0.015197863 0.007797960 -0.000013140 -0.025621621 0.018950188 0.000032349 -0.002017456 0.006943590 -0.000006317 0.000330030 -0.007791795 -0.000007012 -0.001629240 -0.007834637 0.000005874 0.002175768 0.008554420 -0.000006576 0.004170901 0.003928818 0.000000099 0.005957966 -0.000218116 0.000007660 -0.007164023 -0.000692593 0.000004084 0.078603841 0.013432584 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -590.676078329268 -590.676081567453 -0.000003238185 -590.676066740298 0.000014827155 -590.676096110145 -0.000029369847 -590.676097330711 -0.000001220565 -590.676097366422 -0.000000035711 -590.676097382731 -0.000000016309 -590.676097382866 -0.000000000135 -590.676097383016 -0.000000000151 -590.676097383019 -0.000000000003 -590.676097383018 0.000000000001 -590.676097383 11 5.878115129664e+02 -2.913014862028e+03 9.651345900600e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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1.35090 1.06293 0.94215 0.40498 0.20632 0.34087 1.15983 0.83029 0.89635 0.74007 1.03501 1.06550 0.80148 0.07152 0.10628 0.28425 1.17435 0.81373 0.75407 0.46674 0.90636 0.93199 0.76621 -0.09896 -0.19669 0.21414 1.17434 0.81373 0.75381 0.46508 0.91366 0.93177 0.76579 -0.10642 -0.16124 0.22475 1.17432 0.81376 0.74998 0.47204 0.92423 0.90475 0.78976 -0.05004 -0.23212 0.23728 1.17436 0.81380 0.75583 0.43872 0.92977 0.91154 0.76508 -0.08986 -0.23124 0.22779 1.17461 0.81365 0.79064 0.35580 0.92515 0.87064 0.67795 0.41860 0.08333 0.17557 1.17436 0.81402 0.75085 0.56197 0.91490 0.94531 0.75744 0.06056 0.17636 0.23504 1.17440 0.81398 0.75544 0.57947 0.92175 0.95805 0.72652 0.06950 0.19829 0.21168 1.17438 0.81398 0.75446 0.57128 0.92358 0.95782 0.73364 -0.00181 0.19075 0.21396 1.17438 0.81405 0.75995 0.54105 0.86635 0.96836 0.75759 0.18941 0.19757 0.21616 1.17445 0.81412 0.76053 0.52411 0.92452 0.93245 0.73239 0.04689 0.06566 0.23655 1.17442 0.81415 0.75638 0.52947 0.94307 0.90701 0.75150 0.14857 -0.03981 0.24331 1.17444 0.81418 0.77009 0.50082 0.96422 0.86429 0.74667 0.17289 0.10225 0.22447 0.51461 0.23311 0.51189 0.20672 0.50989 0.21636 0.51657 0.22081 0.51470 0.24988 0.51449 0.24553 0.51507 0.23298 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C C C C C C C H H H H H H H -0.143118 0.009431 0.268063 0.224755 0.216042 0.304218 -0.285925 -0.390812 -0.409077 -0.332048 -0.484872 -0.211675 -0.228054 -0.334314 0.252280 0.281394 0.273748 0.262612 0.235427 0.239975 0.251951 0.00000 9.76074807e-01 7.11887672e-01 7.67853949e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4809 1.8094 0.0002 3.0707 -69.7328 -84.0878 -83.1287 9.3968 -0.0005 0.0003 9.2503 -5.1047 -4.1455 9.3968 -0.0005 0.0003 43.1163 41.5591 -0.0721 19.9139 -35.2381 -0.0304 -4.6275 -4.8756 -0.0241 -0.0026 -2185.3510 -1036.4666 -89.1326 138.3960 -0.0440 39.8443 0.0342 -0.0517 0.0146 -567.1650 -463.1873 -184.8976 0.0092 -0.0188 -6.1516 0 -590.6760974 4.389E-9 1.304E-4 6.8773596,-3.7952454,-3.0821142,6.9863053,-0.0003477,0.0002475 C01 [X(C12H7N1O1)] 0.9760748 0.7118877 0.0000768 @ 0.000006117 0.000018808 0.000068258 -0.000225128 -0.000090162 0.000005013 -0.000199438 0.000076326 -0.000008418 -0.000012453 0.000254072 -0.000005922 -0.000204443 -0.000288008 0.000079098 0.000017218 -0.000318761 0.000081522 0.000078223 0.000457396 -0.000217242 -0.000061683 -0.000027622 -0.000007989 0.000117713 -0.000063235 0.000015551 0.000127799 -0.000229567 0.000010656 0.000385818 -0.000155810 -0.000016247 0.000047201 0.000139569 0.000000445 -0.000101305 -0.000129156 -0.000005789 0.000089263 0.000213309 -0.000001795 0.000045367 -0.000009889 0.000002383 0.000001060 0.000070508 -0.000000214 -0.000007849 0.000112020 -0.000000096 -0.000068532 -0.000006592 0.000005205 -0.000022648 -0.000039534 0.000002046 0.000009293 0.000025691 -0.000002788 -0.000021591 -0.000009365 -0.000003678 174.13449999999995 AuxInfo=1/0/N:12,13,8,9,10,14,11,3,5,6,4,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:21O1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s4;s1s5s6;s3;s5;s6;s2s4;s8;s9s12;s2s10;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000029159 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C12H7NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:12,13,8,9,10,14,11,3,5,6,4,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:21O1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s4;s1s5s6;s3;s5;s6;s2s4;s8;s9s12;s2s10;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20866.inp" -scrdir="/scratch/" chk=000029159-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 000029159 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000456 0.000131 0.001429 0.000492 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -1.050422e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 769.3926537289 154 364 154 47 47 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 21 21 21 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 0 174.13449999999995 AuxInfo=1/0/N:12,13,8,9,10,14,11,3,5,6,4,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:21O1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s4;s1s5s6;s3;s5;s6;s2s4;s8;s9s12;s2s10;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.270931 0.000000 3.611632 3.871689 0.000000 3.608956 2.431158 1.488445 0.000000 2.485451 4.746721 1.428697 2.365216 0.000000 2.485188 2.816752 2.367108 1.426502 2.392220 0.000000 1.259998 4.310569 2.390731 2.392331 1.502851 1.513432 0.000000 4.883089 4.735411 1.405257 2.639583 2.455209 3.747678 3.721711 0.000000 3.164754 6.121374 2.473364 3.706266 1.403681 3.772291 2.624560 2.870006 0.000000 3.184204 2.459864 3.696836 2.453849 3.772547 1.399753 2.647139 5.027114 5.127681 0.000000 4.869124 1.373856 2.654225 1.407364 3.752693 2.436504 3.718061 3.378373 5.050491 2.810509 0.000000 5.249339 6.111194 2.428231 3.874112 2.797753 4.740080 4.284066 1.421319 2.458895 6.107240 4.771994 0.000000 4.559689 6.696839 2.825496 4.290170 2.422272 4.756478 3.869510 2.473084 1.418492 6.154684 5.457971 1.416389 0.000000 4.574468 1.365549 4.237010 2.766667 4.725229 2.404758 3.874837 5.374777 6.127118 1.422975 2.353052 6.640761 6.960810 0.000000 5.793770 4.602709 2.185948 2.969577 3.458337 4.293908 4.576122 1.095150 3.965055 5.421618 3.238875 2.187163 3.461418 5.487808 0.000000 2.995175 6.883715 3.463438 4.534786 2.172552 4.302917 2.911657 3.964995 1.095101 5.553915 5.925215 3.459558 2.198397 6.707280 5.060090 0.000000 3.054569 3.444185 4.548636 3.456369 4.335101 2.182491 2.966663 5.928653 5.585211 1.094201 3.904348 6.894157 6.757372 2.202341 6.418149 5.815900 0.000000 5.799728 2.095821 3.011541 2.198709 4.327888 3.450883 4.591031 3.269756 5.484608 3.904739 1.095489 4.686703 5.620538 3.321201 2.779780 6.459384 4.998028 0.000000 6.338725 6.894221 3.421012 4.798011 3.893424 5.773844 5.378577 2.178999 3.446324 7.117826 5.525891 1.095723 2.174630 7.549394 2.508866 4.361004 7.943836 5.254066 0.000000 5.313805 7.791782 3.920319 5.383726 3.419598 5.795225 4.790864 3.458502 2.183090 7.186936 6.547857 2.177128 1.094968 8.038871 4.355770 2.538167 7.731335 6.674038 2.495552 0.000000 5.356364 2.086473 5.332274 3.860950 5.776305 3.410767 4.815272 6.458806 7.172316 2.194486 3.321362 7.734962 8.045031 1.095364 6.524750 7.697907 2.554165 4.177957 8.635888 9.118790 0.000000 C12H7NO 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 0 174.13449999999995 AuxInfo=1/0/N:12,13,8,9,10,14,11,3,5,6,4,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:21O1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s4;s1s5s6;s3;s5;s6;s2s4;s8;s9s12;s2s10;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 1.4080834 0.5712318 0.4063739 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= 4851 NPrTT= 25515 LenC2= 4546 LenP2D= 16187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.40D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -590.523744955260 -590.569487196332 -0.045742241071 -590.606298011228 -0.036810814897 -590.348561058821 0.257736952407 -590.657050015246 -0.308488956425 -590.675660491168 -0.018610475922 -590.676093497976 -0.000433006808 -590.676128908676 -0.000035410700 -590.676137828749 -0.000008920073 -590.676094892544 0.000042936206 -590.676094459347 0.000000433197 -590.676095058980 -0.000000599633 -590.676095057192 0.000000001788 -590.676095090437 -0.000000033245 -590.676095091222 -0.000000000785 -590.676095091273 -0.000000000050 -590.676095091273 0.000000000000 -590.676095091281 -0.000000000008 -590.676095091 18 5.878115256021e+02 -2.913014871278e+03 9.651345968559e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 402653184 MDV= 331333265 LenX= 331333265 LenY= 331309108 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096347. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.62D-15 1.52D-09 XBig12= 6.47D+02 1.57D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.62D-15 1.52D-09 XBig12= 1.52D+02 1.53D+00. 63 vectors produced by pass 2 Test12= 7.62D-15 1.52D-09 XBig12= 1.25D+00 1.42D-01. 63 vectors produced by pass 3 Test12= 7.62D-15 1.52D-09 XBig12= 9.78D-04 3.56D-03. 57 vectors produced by pass 4 Test12= 7.62D-15 1.52D-09 XBig12= 1.63D-07 4.45D-05. 15 vectors produced by pass 5 Test12= 7.62D-15 1.52D-09 XBig12= 2.37D-11 7.37D-07. 2 vectors produced by pass 6 Test12= 7.62D-15 1.52D-09 XBig12= 3.88D-15 8.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 326 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.791 -5.450 150.455 -0.005 0.000 51.384 438.059 -12.693 380.637 -0.013 0.016 77.094 (Enter /mnt/data/applications/G09/g09/l716.exe) PT832.500S Wed May 3 10:23:25 2017 -18.77810 -14.01700 -10.00797 -9.95421 -9.95267 -9.94515 -9.94491 -9.94113 -9.93686 -9.93662 -9.93473 -9.93466 -9.93262 -9.93178 -0.96868 -0.88082 -0.82396 -0.77309 -0.72431 -0.71004 -0.68616 -0.63578 -0.60239 -0.56330 -0.55247 -0.52777 -0.48010 -0.46829 -0.45812 -0.42488 -0.41756 -0.41042 -0.40516 -0.40187 -0.39868 -0.37635 -0.35916 -0.34782 -0.34283 -0.33405 -0.32560 -0.29033 -0.26830 -0.25404 -0.22819 -0.22609 -0.21411 -0.13831 -0.08754 -0.06132 -0.03034 -0.00988 0.08086 0.08557 0.09026 0.10631 0.10688 0.11138 0.11612 0.12482 0.13357 0.15406 0.16808 0.17277 0.18323 0.18712 0.22021 0.23522 0.23552 0.24661 0.25091 0.25970 0.26362 0.26605 0.27699 0.29051 0.29697 0.30458 0.31273 0.32631 0.32774 0.34310 0.34630 0.35318 0.35577 0.36145 0.37326 0.37544 0.38460 0.38740 0.39266 0.39374 0.41368 0.43715 0.44055 0.45223 0.46270 0.46982 0.48613 0.49937 0.51453 0.51889 0.52429 0.56330 0.58057 0.60345 0.60640 0.61743 0.62537 0.62765 0.66083 0.68162 0.75836 0.76425 0.78445 0.79791 0.80287 0.82528 0.84461 0.90946 0.91090 0.92503 0.94732 0.96326 0.97676 0.98965 1.04649 1.09145 1.11344 1.12434 1.15423 1.17108 1.17803 1.21957 1.24201 1.27598 1.32918 1.42838 1.47383 1.68845 22.23110 22.43784 22.49119 22.54727 22.56108 22.57902 22.63091 22.64696 22.68287 22.69375 22.74206 22.77551 31.49551 41.53344 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 O N C C C C C C C C C C C C H H H H H H H -0.143119 0.009428 0.268094 0.224731 0.215991 0.304263 -0.285924 -0.390814 -0.409062 -0.332067 -0.484875 -0.211678 -0.228048 -0.334311 0.252280 0.281396 0.273747 0.262614 0.235429 0.239974 0.251952 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 N C C C C C C C C C C C C -0.143119 0.009428 0.268094 0.224731 0.215991 0.304263 -0.285924 -0.138534 -0.127666 -0.058319 -0.222261 0.023751 0.011926 -0.082360 0.00000 9.82856074e-01 -7.02482405e-01 -7.65748652e-05 2.13791407e+02 -5.44998371e+00 1.50454749e+02 -5.19608497e-03 6.43023353e-05 5.13842039e+01 -8.3753 -0.0008 0.0003 0.0003 6.6230 10.8903 99.8635 132.2339 149.2330 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 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