Gaussian 09 GINC-KIMIK2123 CBGUSER 000069141 EM64L-G09RevD.01 3-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 138.1024 0 1 AuxInfo=1/0/N:10,11,6,7,8,9,3,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:18O1NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2s3;s1s3;s3;s4;s5;s2s8;s6;s7s10;s2;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11329.inp" -scrdir="/scratch/" chk=000069141.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000069141 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 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 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 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 (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 1 2 2 2 3 3 3 4 5 6 6 7 7 8 8 9 10 10 11 5 4 9 12 4 5 6 7 8 10 13 11 14 9 15 16 11 17 18 1.2243 1.4004 1.3659 1.0111 1.4084 1.4891 1.397 1.398 1.488 1.3946 1.0862 1.3963 1.0872 1.3374 1.0823 1.0835 1.3956 1.0862 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 9 4 4 5 2 2 3 1 1 3 3 3 10 4 4 11 5 5 9 2 2 8 6 6 11 7 7 10 2 2 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 9 12 12 5 6 6 3 7 7 3 8 8 10 13 13 11 14 14 9 15 15 8 16 16 11 17 17 10 18 18 120.984 120.0951 118.9209 118.9292 120.7785 120.2923 119.7626 121.2102 119.0272 121.8207 120.8151 117.3642 119.4567 121.3799 119.1634 120.2279 120.4874 119.2847 117.9644 119.309 122.7266 124.9956 113.3973 121.6071 120.2424 119.9001 119.8574 120.2673 119.8664 119.8663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 12 4 4 12 12 5 5 6 6 4 4 6 6 4 4 5 5 2 2 3 3 1 1 3 3 3 3 13 13 4 4 14 14 5 5 15 15 6 6 17 17 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 4 4 4 4 9 9 9 9 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 11 11 11 11 3 7 3 7 8 16 8 16 2 7 2 7 1 8 1 8 10 13 10 13 11 14 11 14 9 15 9 15 11 17 11 17 10 18 10 18 2 16 2 16 7 18 7 18 -0.0047 -179.9855 -179.9672 0.052 0.0041 -179.9912 179.967 -0.0282 0.005 179.9862 -179.9858 -0.0046 -179.9892 -0.0046 0.0016 179.9863 0.0047 179.9939 -179.986 0.0032 179.9807 -0.0132 -0.0002 -179.9942 179.9886 -0.0137 0.0037 -179.9986 0.0 179.9987 -179.9894 0.0093 0.0048 179.9967 179.9989 -0.0093 -0.0036 179.9913 179.9988 -0.0063 -0.0048 -179.9966 179.9965 0.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 108 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 18 18 18 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= 3240 NPrTT= 16905 LenC2= 3118 LenP2D= 11547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 6.53D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00919 0.01251 0.01660 0.01836 0.01880 0.01944 0.01996 0.02126 0.02131 0.02142 0.02144 0.02149 0.02155 0.02303 0.02591 0.13187 0.16000 0.16000 0.16000 0.16030 0.16034 0.16059 0.22021 0.22300 0.22710 0.23508 0.24303 0.24644 0.25013 0.30479 0.33309 0.35151 0.35240 0.35256 0.35281 0.35664 0.35935 0.39797 0.42078 0.43519 0.44426 0.45505 0.45797 0.46213 0.47444 0.50241 0.56850 0.79499 RFO step: Lambda=-1.86722849D-06. 1 2 3 0.00069517 0.00000122 0.00000000 0.00000126 0.00000076 0.00000076 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.41691 2.65327 2.62015 1.92875 2.70208 2.82716 2.68254 2.68742 2.76839 2.65397 2.07018 2.65440 2.07356 2.60810 2.06562 2.06692 2.68874 2.06886 2.07049 2.12423 2.06942 2.08954 2.11504 2.07016 2.09799 2.07419 2.10462 2.10438 2.13081 2.15002 2.00236 2.11208 2.04252 2.12859 2.08626 2.09611 2.10082 2.12530 2.06048 2.09741 2.12526 2.02208 2.13584 2.08995 2.10027 2.09297 2.10355 2.08527 2.09436 -0.00013 3.14144 -3.14146 0.00010 0.00012 -3.14144 3.14145 -0.00011 -0.00014 3.14148 3.14153 -0.00004 3.14088 0.00039 -0.00079 -3.14128 0.00003 3.14157 -3.14149 0.00005 -3.14155 0.00004 0.00002 -3.14158 -3.14088 0.00080 -0.00041 3.14127 0.00000 3.14158 -3.14154 0.00003 0.00001 3.14158 -3.14157 0.00000 0.00018 -3.14145 -3.14151 0.00005 -0.00002 3.14159 3.14159 0.00002 0.00050 0.00009 -0.00026 -0.00012 -0.00022 -0.00025 0.00005 0.00005 0.00013 -0.00019 -0.00008 -0.00015 -0.00004 -0.00014 -0.00016 0.00003 0.00003 -0.00001 -0.00006 -0.00006 0.00001 0.00004 -0.00014 0.00009 0.00005 0.00007 -0.00004 -0.00004 -0.00009 -0.00016 0.00025 -0.00010 0.00001 0.00009 0.00001 -0.00002 0.00001 -0.00029 0.00029 0.00000 0.00017 -0.00007 -0.00010 0.00008 0.00005 -0.00012 -0.00004 0.00011 -0.00007 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00080 0.00010 -0.00018 0.00001 -0.00017 -0.00069 0.00027 0.00004 -0.00092 -0.00052 0.00005 -0.00036 -0.00010 0.00014 0.00001 -0.00028 0.00014 -0.00012 -0.00004 -0.00017 0.00001 0.00016 -0.00023 -0.00009 0.00032 0.00013 -0.00018 0.00006 -0.00030 -0.00010 0.00040 0.00000 -0.00079 0.00079 -0.00005 -0.00021 0.00026 0.00001 0.00082 -0.00084 -0.00014 0.00016 -0.00002 0.00005 0.00018 -0.00022 0.00004 0.00008 -0.00012 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00003 0.00001 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00012 0.00007 -0.00013 0.00005 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00011 0.00012 -0.00007 -0.00006 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00004 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00020 0.00014 -0.00039 -0.00027 -0.00042 -0.00035 0.00002 0.00013 0.00091 -0.00011 -0.00024 -0.00009 -0.00002 -0.00026 -0.00045 0.00030 0.00005 0.00008 -0.00014 -0.00016 -0.00002 0.00018 -0.00037 0.00037 0.00001 0.00017 -0.00004 -0.00013 -0.00022 -0.00059 0.00081 -0.00042 0.00034 0.00007 0.00007 -0.00002 -0.00005 -0.00125 0.00108 0.00017 0.00081 -0.00029 -0.00052 0.00033 0.00029 -0.00062 -0.00021 0.00067 -0.00045 0.00054 0.00073 -0.00012 0.00007 -0.00050 -0.00071 0.00017 -0.00004 0.00071 0.00053 0.00036 0.00017 0.00323 -0.00188 0.00359 -0.00152 -0.00012 0.00009 -0.00047 -0.00026 -0.00030 -0.00018 -0.00011 0.00001 -0.00322 -0.00363 0.00195 0.00154 0.00000 0.00007 -0.00021 -0.00014 -0.00001 0.00005 -0.00013 -0.00006 -0.00085 -0.00062 -0.00043 -0.00020 0.00006 0.00000 0.00000 -0.00007 0.00100 0.00024 -0.00057 -0.00026 -0.00059 -0.00105 0.00029 0.00018 -0.00001 -0.00063 -0.00018 -0.00045 -0.00011 -0.00013 -0.00045 0.00003 0.00018 -0.00004 -0.00018 -0.00033 -0.00001 0.00034 -0.00060 0.00027 0.00033 0.00030 -0.00022 -0.00008 -0.00053 -0.00069 0.00121 -0.00042 -0.00045 0.00086 0.00002 -0.00023 0.00022 -0.00124 0.00190 -0.00066 0.00067 -0.00013 -0.00053 0.00038 0.00047 -0.00084 -0.00017 0.00075 -0.00058 0.00052 0.00071 -0.00014 0.00005 -0.00048 -0.00068 0.00018 -0.00001 0.00069 0.00050 0.00035 0.00016 0.00311 -0.00181 0.00346 -0.00147 -0.00011 0.00008 -0.00045 -0.00026 -0.00030 -0.00018 -0.00011 0.00001 -0.00311 -0.00351 0.00188 0.00148 0.00000 0.00007 -0.00020 -0.00014 -0.00001 0.00005 -0.00012 -0.00006 -0.00081 -0.00060 -0.00041 -0.00019 0.00006 0.00000 -0.00001 -0.00007 2.41791 2.65351 2.61958 1.92849 2.70149 2.82611 2.68283 2.68760 2.76838 2.65334 2.07000 2.65396 2.07345 2.60797 2.06517 2.06695 2.68892 2.06882 2.07031 2.12389 2.06941 2.08988 2.11443 2.07044 2.09832 2.07448 2.10440 2.10430 2.13028 2.14933 2.00357 2.11166 2.04207 2.12945 2.08627 2.09588 2.10103 2.12406 2.06238 2.09674 2.12593 2.02194 2.13531 2.09032 2.10074 2.09212 2.10337 2.08602 2.09379 0.00039 -3.14104 3.14158 0.00015 -0.00036 3.14106 -3.14156 -0.00013 0.00055 -3.14120 -3.14130 0.00013 -3.13919 -0.00142 0.00267 3.14044 -0.00009 -3.14153 3.14124 -0.00020 3.14134 -0.00015 -0.00008 -3.14157 3.13919 -0.00271 0.00147 -3.14044 0.00001 -3.14154 3.14144 -0.00010 0.00000 -3.14155 3.14149 -0.00006 -0.00064 3.14113 3.14127 -0.00015 0.00004 3.14159 3.14159 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000500 0.000104 0.003250 0.000695 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.053876e-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 1 2 2 2 3 3 3 4 5 6 6 7 7 8 8 9 10 10 11 5 4 9 12 4 5 6 7 8 10 13 11 14 9 15 16 11 17 18 1.279 1.4041 1.3865 1.0207 1.4299 1.4961 1.4195 1.4221 1.465 1.4044 1.0955 1.4046 1.0973 1.3801 1.0931 1.0938 1.4228 1.0948 1.0957 -DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 4 4 9 4 4 5 2 2 3 1 1 3 3 3 10 4 4 11 5 5 9 2 2 8 6 6 11 7 7 10 2 2 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 9 12 12 5 6 6 3 7 7 3 8 8 10 13 13 11 14 14 9 15 15 8 16 16 11 17 17 10 18 18 121.7092 118.5688 119.7221 121.1827 118.6116 120.2057 118.8421 120.5859 120.572 122.0862 123.1871 114.7267 121.0132 117.0275 121.9592 119.5337 120.0984 120.3679 121.7705 118.057 120.1725 121.7687 115.8564 122.3749 119.7452 120.3368 119.9181 120.5244 119.4774 119.9983 -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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0001 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 9 9 12 12 4 4 12 12 5 5 6 6 4 4 6 6 4 4 5 5 2 2 3 3 1 1 3 3 3 3 13 13 4 4 14 14 5 5 15 15 6 6 17 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 4 4 4 4 9 9 9 9 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 11 11 11 3 7 3 7 8 16 8 16 2 7 2 7 1 8 1 8 10 13 10 13 11 14 11 14 9 15 9 15 11 17 11 17 10 18 10 18 2 16 2 16 7 18 7 -0.0075 -180.0089 180.0074 0.006 0.0067 180.0086 -180.0084 -0.0065 -0.0078 -180.0064 -180.0036 -0.0022 -180.041 0.0224 -0.0453 180.0181 0.0015 -180.0012 180.0057 0.003 180.0027 0.002 0.0013 -179.9994 180.0406 0.0457 -0.0235 -180.0184 0.0001 -180.0009 180.0029 0.0019 0.0004 -180.0005 180.0011 0.0002 0.01 180.008 180.0048 0.0028 -0.0011 179.9998 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.1024 AuxInfo=1/0/N:10,11,6,7,8,9,3,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:18O1NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2s3;s1s3;s3;s4;s5;s2s8;s6;s7s10;s2;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.049469 0.000000 2.374678 2.429623 0.000000 3.618855 1.400440 1.408409 0.000000 1.224346 2.825285 1.489116 2.496020 0.000000 2.844184 3.712231 1.397014 2.439047 2.503555 0.000000 4.789060 2.438194 2.418459 1.398037 3.776125 2.801738 0.000000 2.362171 2.397814 2.543370 2.855754 1.488036 3.830305 4.253286 0.000000 3.536352 1.365856 2.803202 2.407531 2.422671 4.200216 3.687651 1.337410 0.000000 4.236260 4.203845 2.410935 2.803529 3.779106 1.394566 2.421068 4.953667 5.034171 0.000000 5.034061 3.710808 2.784488 2.422722 4.273548 2.419282 1.396278 5.122929 4.830247 1.395578 0.000000 5.059794 1.011063 3.345631 2.098447 3.835843 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0.68415 0.41867 -0.05494 -0.93859 -0.71214 0.40502 -0.24697 -0.10488 -0.66182 0.77330 -0.64697 -1.96774 1.63876 -1.50111 -1.70454 2.26981 0.96777 -1.83996 -1.87580 0.02979 -0.08860 0.02879 0.09719 -0.02465 -0.07286 -0.02225 -0.02491 0.06434 -0.02872 -0.05533 0.00452 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13242 0.85927 0.96874 0.84267 1.32258 1.09292 0.99409 0.43887 0.22130 0.36016 1.15904 0.83122 0.82349 0.71962 0.98864 0.99451 1.16982 0.09258 0.16101 0.45663 1.17427 0.81379 0.75347 0.43968 0.92977 0.90887 0.80496 -0.05403 -0.16979 0.23739 1.17432 0.81388 0.76425 0.30139 0.89199 0.90429 0.80818 -0.06344 -0.08786 0.19182 1.17448 0.81387 0.78667 0.30292 0.92446 0.88168 0.72344 0.04533 0.07377 0.17450 1.17436 0.81400 0.75626 0.54617 0.92463 0.96790 0.73484 0.04734 0.18379 0.21180 1.17429 0.81410 0.74830 0.51017 0.91417 0.93963 0.79821 0.04117 0.18723 0.25882 1.17430 0.81410 0.74807 0.51470 0.93928 0.90648 0.80757 0.18264 -0.03923 0.25957 1.17434 0.81414 0.76580 0.40453 0.84659 0.98889 0.78654 0.06545 0.13407 0.22844 1.17436 0.81413 0.75351 0.52067 0.93969 0.92770 0.76492 0.08184 0.02597 0.24553 1.17440 0.81412 0.75872 0.51269 0.94448 0.92593 0.74857 0.11903 -0.02011 0.23421 0.49951 0.18711 0.51303 0.20388 0.51937 0.25020 0.51208 0.22869 0.52146 0.24690 0.51972 0.24199 0.51949 0.24485 1.8725 5.7968 -0.0007 6.0917 -56.7696 -57.6975 -67.3380 -9.6421 0.0016 -0.0022 3.8322 2.9042 -6.7363 -9.6421 0.0016 -0.0022 7.7200 43.9591 -0.0013 14.9687 15.1476 0.0041 -3.8624 -3.9037 -0.0080 0.0003 -1114.2797 -621.6652 -71.9576 -26.5988 0.0040 -60.9533 -0.0193 -0.0041 -0.0005 -318.9219 -247.7123 -135.8050 0.0029 0.0078 7.2676 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:10,11,6,7,8,9,3,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:18O1NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2s3;s1s3;s3;s4;s5;s2s8;s6;s7s10;s2;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.161217 0.000000 2.430391 2.439850 0.000000 3.718021 1.404052 1.429880 0.000000 1.278974 2.882244 1.496068 2.549117 0.000000 2.893177 3.728021 1.419541 2.450233 2.527892 0.000000 4.906010 2.454747 2.476995 1.422121 3.852776 2.833057 0.000000 2.415178 2.417075 2.493566 2.851220 1.464967 3.809206 4.272995 0.000000 3.660089 1.386525 2.823534 2.437268 2.485968 4.242654 3.733303 1.380146 0.000000 4.297004 4.232301 2.458022 2.828344 3.823456 1.404420 2.455120 4.950993 5.090026 0.000000 5.128402 3.729868 2.841802 2.442299 4.337843 2.445329 1.404649 5.131859 4.879530 1.422820 0.000000 5.181807 1.020651 3.359163 2.093727 3.902835 4.539243 2.636227 3.332076 2.089840 4.812227 4.031504 0.000000 2.531372 4.588262 2.151402 3.427641 2.688796 1.095493 3.928056 4.132109 4.856750 2.191173 3.453046 5.476712 0.000000 5.870142 2.699306 3.470228 2.188963 4.735772 3.930338 1.097281 4.900837 4.083142 3.451449 2.176114 2.443455 5.025291 0.000000 2.681259 3.403457 3.490583 3.944132 2.201660 4.710713 5.365695 1.093078 2.148508 5.938047 6.205396 4.230349 4.855727 5.971060 0.000000 4.579272 2.107499 3.915006 3.393343 3.492485 5.333183 4.562197 2.172035 1.093767 6.135639 5.809290 2.371589 5.944731 4.708034 2.515287 0.000000 4.960566 5.327094 3.449872 3.923122 4.700327 2.173510 3.443175 5.931527 6.160315 1.094794 2.185595 5.891268 2.537289 4.351203 6.872386 7.216053 0.000000 6.202588 4.615867 3.937455 3.434563 5.433488 3.437502 2.165209 6.197809 5.851649 2.187170 1.095655 4.743281 4.363479 2.498540 7.278478 6.721642 2.516659 0.000000 1.9269980 1.1110357 0.7047202 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= 123 123 123 123 123 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 3240 NPrTT= 16905 LenC2= 3118 LenP2D= 11502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 6.90D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -476.307497846116 -475.510176540757 0.797321305359 -476.233644442630 -0.723467901873 -476.500024432006 -0.266379989375 -476.508781441630 -0.008757009624 -476.515897724894 -0.007116283264 -476.516393974366 -0.000496249472 -476.516428101919 -0.000034127553 -476.516437958037 -0.000009856118 -476.516439696258 -0.000001738221 -476.516440445168 -0.000000748911 -476.516436298582 0.000004146586 -476.516436368358 -0.000000069776 -476.516436357715 0.000000010643 -476.516436387326 -0.000000029611 -476.516436391859 -0.000000004532 -476.516436391943 -0.000000000084 -476.516436391965 -0.000000000022 -476.516436391951 0.000000000013 -476.516436392 19 4.748375121458e+02 -2.220642605677e+03 7.141450066504e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31090366. IVT= 66450 IEndB= 66450 NGot= 4160749568 MDV= 4130647994 LenX= 4130647994 LenY= 4130632177 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.36687425e-01 2.28062540e+00 -2.90798125e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.015570429 -0.075171544 -0.000002029 0.013187996 -0.006838666 -0.000022235 -0.024922310 -0.000173865 -0.000006347 0.000174184 0.008069247 0.000022426 -0.004564243 0.053874292 0.000021201 0.010456525 -0.004857487 0.000008727 0.011850898 0.011604115 0.000001505 0.017468966 -0.035218491 -0.000013177 -0.013548492 0.040203214 -0.000008582 0.005216849 -0.014439617 -0.000000603 0.004728633 0.011023473 -0.000018056 0.004417188 0.006334837 0.000007609 -0.007608861 -0.003859590 -0.000005911 0.000814663 0.007116728 -0.000000159 -0.004980206 -0.002390323 0.000002319 -0.007309290 0.005906951 0.000005626 0.004672039 -0.004022202 0.000002155 0.005515889 0.002838927 0.000005532 0.075171544 0.016236403 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -476.527512538169 -476.527517154209 -0.000004616040 -476.527495953336 0.000021200874 -476.527534304864 -0.000038351528 -476.527537067883 -0.000002763019 -476.527537162981 -0.000000095098 -476.527537177318 -0.000000014337 -476.527537178276 -0.000000000959 -476.527537178331 -0.000000000055 -476.527537178349 -0.000000000018 -476.527537178348 0.000000000001 -476.527537178 11 4.741658218636e+02 -2.206053404631e+03 7.072518434999e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31089628. IVT= 66450 IEndB= 66450 NGot= 4160749568 MDV= 4130647994 LenX= 4130647994 LenY= 4130632177 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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105.843589 4.741658218636D+02 PT364.900S Sat Jun 3 14:23:12 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C C C C C H H H H H H H -0.233021 -0.396566 0.161616 0.301188 0.098881 -0.361082 -0.386090 -0.307479 -0.208801 -0.248318 -0.212037 0.313376 0.283082 0.230436 0.259231 0.231643 0.238287 0.235655 0.00000 -9.92555 -9.92405 -9.92098 -9.91404 -9.91177 -9.90689 -0.91747 -0.90664 -0.78648 -0.72663 -0.69998 -0.68272 -0.59542 -0.57951 -0.56867 -0.51158 -0.48758 -0.47529 -0.42338 -0.40832 -0.40451 -0.39539 -0.39339 -0.37148 -0.33795 -0.32662 -0.32269 -0.31969 -0.31007 -0.24677 -0.23461 -0.19441 -0.18010 -0.08024 -0.05407 -0.02896 0.02421 0.03821 0.08884 0.09828 0.12381 0.12451 0.13235 0.14375 0.15833 0.16493 0.18464 0.19954 0.20407 0.21919 0.23479 0.24914 0.26375 0.28130 0.28134 0.28335 0.30941 0.31224 0.32330 0.33639 0.33886 0.34946 0.35690 0.35920 0.36568 0.39145 0.39584 0.39836 0.40474 0.40612 0.43064 0.44118 0.45089 0.46473 0.50363 0.52270 0.53344 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2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13253 0.85918 0.97258 0.86696 1.31542 1.04993 1.00093 0.45408 0.24245 0.37650 1.15908 0.83120 0.82379 0.73511 0.98339 0.99165 1.15720 0.09980 0.16818 0.45570 1.17433 0.81383 0.75179 0.47194 0.92480 0.89591 0.79479 -0.05556 -0.18246 0.24237 1.17437 0.81390 0.76304 0.34413 0.88234 0.89256 0.80346 -0.07412 -0.09524 0.19464 1.17453 0.81393 0.78447 0.30270 0.91509 0.87064 0.71968 0.05258 0.06160 0.18674 1.17440 0.81401 0.75640 0.56114 0.91753 0.96189 0.72694 0.04287 0.18139 0.21511 1.17433 0.81414 0.74763 0.52595 0.90197 0.93255 0.79728 0.04914 0.17114 0.26442 1.17434 0.81412 0.74892 0.53297 0.94119 0.89428 0.79716 0.17177 -0.05183 0.26560 1.17442 0.81419 0.76505 0.44936 0.83236 0.97072 0.77807 0.06120 0.13201 0.23281 1.17439 0.81416 0.75281 0.53687 0.93329 0.91592 0.76144 0.08431 0.03063 0.24837 1.17444 0.81415 0.75848 0.52911 0.93848 0.91568 0.74262 0.11589 -0.02353 0.23818 0.49538 0.19055 0.50845 0.21091 0.51431 0.26041 0.50858 0.24221 0.51423 0.24696 0.51511 0.25067 0.51528 0.25388 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C C C C C H H H H H H H -0.270557 -0.405117 0.168251 0.300921 0.118047 -0.351676 -0.378555 -0.288516 -0.210170 -0.252208 -0.203491 0.314064 0.280640 0.225282 0.249207 0.238817 0.234227 0.230834 0.00000 7.57843938e-01 2.46825445e+00 1.24449586e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9262 6.2737 0.0003 6.5627 -56.5512 -58.2867 -67.9033 -10.3669 -0.0007 -0.0032 4.3625 2.6270 -6.9896 -10.3669 -0.0007 -0.0032 8.7360 49.7363 -0.0111 16.2399 18.1910 -0.0058 -3.7772 -3.4174 -0.0021 0.0041 -1126.9748 -654.0485 -73.1505 -40.1920 -0.0024 -72.0669 -0.0182 -0.0069 -0.0008 -326.5427 -252.5190 -141.5399 -0.0098 -0.0045 5.0151 0 -476.5275372 4.105E-9 2.332E-4 3.2434418,1.9531453,-5.1965871,-7.7075432,-0.0005031,-0.0023701 C01 [X(C9H7N1O1)] 0.7578439 2.4682545 0.0001244 @ -0.000149746 -0.000474564 0.000053727 -0.000295528 0.000286884 -0.000002444 -0.000011212 0.000010208 0.000042499 -0.000193622 -0.000307884 0.000005065 0.000663629 0.000888881 -0.000142259 0.000225512 -0.000179068 0.000003982 0.000143164 -0.000109823 -0.000003224 -0.000643249 -0.000126042 0.000046377 0.000498220 -0.000243057 0.000003068 -0.000331242 -0.000073596 -0.000001696 0.000033058 0.000257088 -0.000001161 -0.000004518 -0.000123566 0.000002497 -0.000024095 0.000079612 -0.000001949 -0.000015159 -0.000036591 0.000000125 0.000119659 0.000186642 -0.000000417 -0.000028960 0.000020065 -0.000004761 0.000043267 0.000058781 -0.000000095 -0.000029177 -0.000113971 0.000000665 138.1024 AuxInfo=1/0/N:10,11,6,7,8,9,3,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:18O1NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2s3;s1s3;s3;s4;s5;s2s8;s6;s7s10;s2;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000069141 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C9H7NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:10,11,6,7,8,9,3,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:18O1NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2s3;s1s3;s3;s4;s5;s2s8;s6;s7s10;s2;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11892.inp" -scrdir="/scratch/" chk=000069141-Freq.chk nprocshared=8 mem=31GB #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 000069141 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 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 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 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 (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| 0.000899 0.000232 0.001892 0.000644 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.145699e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 548.1082031915 124 292 124 38 38 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:10,11,6,7,8,9,3,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:18O1NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2s3;s1s3;s3;s4;s5;s2s8;s6;s7s10;s2;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.161217 0.000000 2.430392 2.439849 0.000000 3.718021 1.404053 1.429879 0.000000 1.278974 2.882244 1.496068 2.549117 0.000000 2.893177 3.728021 1.419541 2.450232 2.527892 0.000000 4.906010 2.454748 2.476995 1.422121 3.852776 2.833056 0.000000 2.415178 2.417075 2.493566 2.851220 1.464966 3.809205 4.272995 0.000000 3.660090 1.386525 2.823534 2.437268 2.485968 4.242654 3.733303 1.380147 0.000000 4.297004 4.232302 2.458022 2.828344 3.823456 1.404420 2.455120 4.950993 5.090026 0.000000 5.128402 3.729869 2.841803 2.442299 4.337843 2.445329 1.404649 5.131859 4.879530 1.422820 0.000000 5.181807 1.020650 3.359163 2.093728 3.902834 4.539242 2.636228 3.332076 2.089839 4.812227 4.031504 0.000000 2.531372 4.588262 2.151402 3.427641 2.688796 1.095493 3.928057 4.132109 4.856750 2.191173 3.453046 5.476712 0.000000 5.870142 2.699306 3.470228 2.188963 4.735772 3.930337 1.097281 4.900837 4.083142 3.451448 2.176113 2.443456 5.025291 0.000000 2.681259 3.403457 3.490582 3.944132 2.201660 4.710712 5.365695 1.093078 2.148509 5.938047 6.205396 4.230349 4.855727 5.971060 0.000000 4.579272 2.107499 3.915006 3.393343 3.492485 5.333183 4.562197 2.172036 1.093767 6.135639 5.809290 2.371588 5.944731 4.708034 2.515287 0.000000 4.960566 5.327095 3.449872 3.923122 4.700327 2.173510 3.443175 5.931527 6.160315 1.094794 2.185595 5.891268 2.537289 4.351203 6.872386 7.216053 0.000000 6.202588 4.615868 3.937455 3.434562 5.433487 3.437501 2.165209 6.197808 5.851648 2.187169 1.095654 4.743282 4.363479 2.498540 7.278478 6.721642 2.516658 0.000000 C9H7NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:10,11,6,7,8,9,3,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:18O1NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2s3;s1s3;s3;s4;s5;s2s8;s6;s7s10;s2;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 1.9269981 1.1110357 0.7047202 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= 3240 NPrTT= 16905 LenC2= 3118 LenP2D= 11502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 6.90D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -476.319731815000 -475.394013848696 0.925717966304 -476.186969884408 -0.792956035712 -476.510771148814 -0.323801264406 -476.519593702517 -0.008822553703 -476.526567651771 -0.006973949254 -476.527499595088 -0.000931943317 -476.527566448002 -0.000066852914 -476.527571074189 -0.000004626187 -476.527542310608 0.000028763581 -476.527540166380 0.000002144228 -476.527542560225 -0.000002393846 -476.527542605012 -0.000000044786 -476.527542618640 -0.000000013629 -476.527542622423 -0.000000003782 -476.527542622593 -0.000000000170 -476.527542622594 -0.000000000002 -476.527542622599 -0.000000000005 -476.527542623 18 4.741657836762e+02 -2.206053337805e+03 7.072518083146e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31089832. IVT= 66654 IEndB= 66654 NGot= 4160749568 MDV= 4130647790 LenX= 4130647790 LenY= 4130631973 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= 7750 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 4160749260 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31083961. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.73D-15 1.75D-09 XBig12= 4.40D+02 1.38D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.73D-15 1.75D-09 XBig12= 1.42D+02 1.92D+00. 54 vectors produced by pass 2 Test12= 5.73D-15 1.75D-09 XBig12= 1.21D+00 1.64D-01. 54 vectors produced by pass 3 Test12= 5.73D-15 1.75D-09 XBig12= 5.37D-04 3.13D-03. 41 vectors produced by pass 4 Test12= 5.73D-15 1.75D-09 XBig12= 4.77D-08 3.47D-05. 10 vectors produced by pass 5 Test12= 5.73D-15 1.75D-09 XBig12= 3.08D-12 2.03D-07. 2 vectors produced by pass 6 Test12= 5.73D-15 1.75D-09 XBig12= 8.30D-16 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 269 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.601 -0.949 124.258 -0.001 0.000 41.628 284.160 -29.271 330.579 -0.005 0.015 60.485 (Enter /mnt/data/applications/G09/g09/l716.exe) PT377.400S Sat Jun 3 14:24:28 2017 -18.71835 -14.07011 -9.97233 -9.96886 -9.96718 -9.92555 -9.92405 -9.92098 -9.91404 -9.91178 -9.90689 -0.91747 -0.90664 -0.78648 -0.72663 -0.69998 -0.68272 -0.59542 -0.57951 -0.56867 -0.51159 -0.48758 -0.47529 -0.42338 -0.40832 -0.40451 -0.39539 -0.39339 -0.37148 -0.33795 -0.32662 -0.32269 -0.31969 -0.31007 -0.24677 -0.23461 -0.19441 -0.18010 -0.08024 -0.05407 -0.02896 0.02421 0.03821 0.08884 0.09828 0.12381 0.12451 0.13235 0.14375 0.15833 0.16493 0.18464 0.19954 0.20406 0.21920 0.23479 0.24913 0.26374 0.28129 0.28134 0.28334 0.30941 0.31224 0.32330 0.33639 0.33886 0.34945 0.35690 0.35919 0.36567 0.39145 0.39584 0.39836 0.40473 0.40610 0.43064 0.44118 0.45089 0.46473 0.50364 0.52270 0.53344 0.56732 0.59335 0.60576 0.61193 0.62832 0.63680 0.68739 0.69283 0.74954 0.79749 0.80218 0.81611 0.82163 0.86789 0.90036 0.92768 0.95659 0.96208 0.97321 0.99276 1.08402 1.11256 1.11954 1.13235 1.14950 1.19648 1.29309 1.33617 1.41249 1.46481 1.70338 22.25328 22.45949 22.52085 22.56574 22.58101 22.65501 22.66919 22.70106 22.76676 31.46774 41.58462 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C C C C C H H H H H H H -0.270555 -0.405124 0.168266 0.300909 0.118050 -0.351684 -0.378555 -0.288509 -0.210173 -0.252212 -0.203492 0.314065 0.280643 0.225283 0.249207 0.238818 0.234230 0.230836 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.270555 -0.091059 0.168266 0.300909 0.118050 -0.071042 -0.153272 -0.039303 0.028645 -0.017982 0.027344 0.00000 7.78412241e-01 -2.46184542e+00 -1.23882422e-04 1.44601471e+02 -9.48996404e-01 1.24257680e+02 -1.33505200e-03 4.98122380e-04 4.16283230e+01 -0.0009 -0.0008 0.0003 6.8881 9.9611 16.0450 118.1265 167.7119 236.7770 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 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 118.1113 167.7115 236.7763 278.7699 403.8373 462.1890 472.1977 475.5195 524.8798 545.6546 567.3431 591.6055 668.7243 702.6440 764.7706 774.8615 787.9666 831.1340 874.6780 877.2608 948.9003 968.0682 1003.3135 1016.5805 1048.9202 1081.6549 1134.0369 1168.8551 1199.0310 1247.3242 1277.2885 1295.5463 1389.8368 1400.3968 1424.1126 1470.5379 1503.7148 1552.8947 1584.4666 1617.6832 1637.6854 3117.6979 3139.2661 3151.8102 3159.8496 3168.3883 3188.3438 3560.7311 5.1685 4.1960 4.2602 6.5499 3.1668 6.2800 6.9112 3.5855 6.6013 3.1431 7.1082 1.1914 2.9436 5.8408 2.3699 1.3792 5.4558 1.8504 1.5535 5.1651 1.2888 1.3646 1.3325 3.0103 2.2808 2.5924 1.5017 1.0977 1.4207 1.8333 1.7932 1.9925 1.9480 7.2488 2.1859 2.8434 3.1408 7.4445 4.0390 6.9553 5.8327 1.0882 1.0883 1.0936 1.0889 1.1002 1.0985 1.0780 0.0425 0.0695 0.1407 0.2999 0.3043 0.7904 0.9079 0.4777 1.0715 0.5514 1.3480 0.2457 0.7756 1.6990 0.8167 0.4879 1.9958 0.7531 0.7002 2.3420 0.6837 0.7535 0.7903 1.8329 1.4785 1.7870 1.1379 0.8836 1.2034 1.6805 1.7237 1.9704 2.2170 8.3757 2.6120 3.6227 4.1843 10.5772 5.9744 10.7239 9.2168 6.2318 6.3191 6.4007 6.4056 6.5075 6.5795 8.0528 3.7904 0.5663 4.3630 7.6629 8.5220 7.4059 1.1608 2.2240 4.4222 9.5621 1.4664 81.4208 0.8297 0.1985 13.0846 127.4343 4.9013 32.0978 0.9398 2.7007 0.5988 2.6296 0.7286 11.7587 3.2152 9.3213 15.4446 6.5912 18.5793 2.9411 2.4405 9.8574 0.2303 31.7581 8.8806 66.1465 106.2102 121.9701 3.0021 116.5975 131.4920 8.2505 10.9067 6.7911 5.4834 25.9865 9.2290 54.2082 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.33 0.00 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 0.09 0.00 0.00 0.04 0.00 0.00 -0.21 0.00 0.00 0.21 0.00 0.00 -0.23 0.00 0.00 -0.17 0.00 0.00 -0.21 0.00 0.00 0.06 0.00 0.00 0.16 0.00 0.00 -0.33 0.00 0.00 0.38 0.00 0.00 -0.37 0.00 0.00 -0.29 0.00 0.00 -0.37 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 0.00 0.21 0.00 0.00 0.21 0.00 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.20 0.00 0.00 -0.09 0.00 0.00 -0.23 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 -0.24 0.00 0.00 0.26 0.00 0.00 0.28 0.00 0.00 -0.22 0.00 0.00 -0.49 0.00 0.00 -0.15 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