Gaussian 09 GINC-KIMIK2119 CBGUSER 000135855 EM64L-G09RevD.01 11-Jul-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 112.08500000000001 1 1 AuxInfo=1/0/N:7,8,9,5,6,2,3,4,1/E:(2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3/rA:20OC3C3C3C3C3CCCHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22721.inp" -scrdir="/scratch/" chk=000135855.chk nprocshared=8 mem=21GB #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 000135855 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 3 4 5 6 7 5 8 6 9 10 11 12 13 14 15 16 17 18 19 20 1.2987 1.4125 1.3391 1.4475 1.4976 1.4772 1.5001 1.3411 1.4886 1.0812 1.0857 1.0954 1.0955 1.0954 1.0933 1.0934 1.0921 1.0941 1.0945 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 5 6 1 1 5 1 1 6 2 2 3 2 2 4 2 2 2 12 12 13 3 3 3 15 15 16 4 4 4 18 18 19 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 6 7 7 5 8 8 6 9 9 3 10 10 4 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 118.0085 120.1974 122.6426 117.16 125.5706 115.7646 118.6647 119.8508 114.9637 125.1855 114.8736 124.2177 120.9086 121.499 118.0107 120.4903 110.6083 111.8387 110.6124 107.5809 108.487 107.5743 108.7061 108.7057 111.9408 108.3339 109.5405 109.5385 109.9536 112.1172 109.9583 108.1807 108.3532 108.1777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 3 3 6 6 7 7 5 5 7 7 5 5 5 6 6 6 1 1 8 8 1 1 1 5 5 5 1 1 9 9 1 1 1 6 6 6 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 5 8 6 9 3 10 3 10 4 11 4 11 12 13 14 12 13 14 2 10 2 10 15 16 17 15 16 17 2 11 2 11 18 19 20 18 19 20 0.0468 179.9727 -0.0434 179.9862 -0.0225 179.9971 179.9758 -0.0047 0.0245 -179.986 -179.9738 0.0157 119.889 -0.0021 -119.8875 -60.1128 179.9962 60.1108 -0.0137 179.9675 -179.9376 0.0435 58.7364 -58.991 179.8741 -121.3323 120.9403 -0.1946 0.0094 -179.9798 179.9765 -0.0127 -59.6432 179.9687 59.5811 120.3883 0.0002 -120.3874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 120 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= 2926 NPrTT= 14757 LenC2= 2851 LenP2D= 10286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.70D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00765 0.00798 0.00917 0.01196 0.01475 0.01654 0.01872 0.01929 0.02147 0.02364 0.02516 0.07015 0.07209 0.07249 0.07298 0.07325 0.07423 0.13053 0.14439 0.16000 0.16000 0.16000 0.16000 0.16000 0.16025 0.16035 0.16199 0.16281 0.16400 0.21189 0.23765 0.24200 0.25167 0.26936 0.32416 0.32712 0.33294 0.33962 0.34200 0.34231 0.34277 0.34346 0.34365 0.34429 0.34490 0.34621 0.34882 0.35288 0.35871 0.38070 0.40401 0.53016 0.55940 0.57453 RFO step: Lambda=-7.28176569D-07. 1 2 0.00088105 0.00000056 0.00000042 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.62305 2.62844 2.69275 2.69691 2.83714 2.64028 2.81555 2.63468 2.81556 2.06422 2.06535 2.09157 2.07893 2.09157 2.08929 2.08937 2.07832 2.08924 2.07847 2.08923 2.13820 2.05691 2.12015 2.10612 2.07531 1.97522 2.23266 2.07420 1.97316 2.23582 2.11014 2.10437 2.06867 2.11161 2.10516 2.06642 1.93073 1.96468 1.93072 1.89111 1.85134 1.89111 1.93296 1.93291 1.93586 1.86315 1.89862 1.89839 1.93322 1.93563 1.93322 1.89808 1.86365 1.89810 0.00015 3.14122 -0.00007 3.14145 0.00003 -3.14151 -3.14158 0.00007 0.00005 -3.14156 -3.14152 0.00005 2.11850 0.00001 -2.11847 -1.02310 3.14159 1.02311 -0.00013 3.14141 -3.14111 0.00043 1.02968 -1.03393 3.13963 -2.11250 2.10708 -0.00255 -0.00003 3.14158 -3.14154 0.00007 -1.03244 3.14146 1.03214 2.10907 -0.00022 -2.10954 -0.00005 -0.00016 -0.00018 0.00015 0.00008 -0.00019 0.00002 0.00005 0.00009 0.00002 -0.00002 0.00000 0.00005 0.00000 0.00003 0.00002 0.00001 0.00002 0.00003 0.00002 0.00008 -0.00002 0.00013 -0.00012 -0.00003 0.00009 -0.00006 -0.00003 0.00018 -0.00015 0.00008 0.00010 -0.00018 -0.00008 -0.00003 0.00011 -0.00003 0.00001 -0.00003 0.00000 0.00005 0.00000 0.00001 0.00000 -0.00006 0.00000 0.00002 0.00003 0.00004 -0.00010 0.00005 0.00002 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00005 -0.00031 -0.00045 0.00022 0.00016 0.00049 0.00029 -0.00012 0.00017 -0.00008 -0.00011 -0.00005 0.00007 -0.00005 -0.00003 -0.00002 -0.00004 -0.00001 -0.00001 -0.00001 -0.00025 0.00009 0.00023 -0.00031 0.00013 0.00015 -0.00028 0.00034 0.00048 -0.00082 -0.00013 0.00048 -0.00035 -0.00017 -0.00029 0.00046 -0.00001 -0.00006 -0.00001 -0.00012 0.00033 -0.00012 -0.00005 -0.00002 -0.00016 0.00010 0.00008 0.00007 0.00017 -0.00042 0.00017 0.00002 0.00004 0.00002 0.00011 -0.00011 -0.00004 -0.00006 0.00003 0.00004 0.00001 0.00003 0.00004 0.00001 0.00006 0.00003 -0.00019 0.00001 0.00021 -0.00021 -0.00001 0.00019 -0.00010 -0.00011 0.00016 0.00014 0.00020 0.00013 0.00016 -0.00004 -0.00012 -0.00009 -0.00003 -0.00001 -0.00001 0.00001 -0.00012 0.00001 0.00015 -0.00014 -0.00001 0.00013 0.00004 -0.00037 -0.00017 0.00024 0.00012 -0.00092 -0.00018 0.00015 0.00020 0.00012 0.00001 0.00000 0.00006 0.00000 0.00006 0.00004 0.00007 0.00002 0.00007 0.00002 0.00037 -0.00005 0.00033 -0.00029 -0.00023 0.00026 -0.00003 -0.00022 0.00058 -0.00036 0.00030 0.00044 -0.00073 -0.00018 -0.00013 0.00030 -0.00015 0.00000 -0.00014 0.00000 0.00031 0.00001 0.00005 -0.00008 -0.00020 0.00000 0.00010 0.00015 0.00015 -0.00028 0.00017 0.00003 -0.00008 0.00002 -0.00052 0.00061 0.00020 0.00032 -0.00014 -0.00025 -0.00007 -0.00018 -0.00018 -0.00006 -0.00026 -0.00013 -0.00015 -0.00003 0.00005 -0.00007 0.00004 0.00013 0.00048 0.00059 -0.00083 -0.00072 -0.00058 -0.00056 -0.00057 0.00066 0.00069 0.00068 0.00016 0.00004 0.00002 -0.00010 -0.00012 -0.00007 -0.00003 0.00001 0.00005 0.00010 -0.00001 -0.00068 -0.00062 0.00046 0.00028 -0.00042 0.00011 0.00003 0.00037 0.00004 -0.00010 -0.00005 0.00014 -0.00005 0.00004 0.00002 0.00003 0.00001 0.00006 0.00001 0.00012 0.00004 0.00056 -0.00060 -0.00010 0.00041 -0.00031 0.00012 0.00106 -0.00118 0.00017 0.00091 -0.00108 -0.00035 -0.00042 0.00077 -0.00016 -0.00005 -0.00015 -0.00012 0.00064 -0.00011 0.00000 -0.00011 -0.00036 0.00010 0.00017 0.00023 0.00032 -0.00070 0.00034 0.00006 -0.00004 0.00005 -0.00041 0.00049 0.00016 0.00026 -0.00012 -0.00021 -0.00006 -0.00015 -0.00014 -0.00005 -0.00020 -0.00010 -0.00034 -0.00003 0.00026 -0.00028 0.00003 0.00032 0.00039 0.00047 -0.00067 -0.00058 -0.00038 -0.00044 -0.00041 0.00062 0.00057 0.00060 0.00012 0.00003 0.00001 -0.00008 -0.00024 -0.00006 0.00012 -0.00013 0.00005 0.00023 2.62303 2.62777 2.69213 2.69737 2.83742 2.63985 2.81566 2.63471 2.81593 2.06425 2.06525 2.09152 2.07907 2.09152 2.08932 2.08938 2.07835 2.08925 2.07854 2.08924 2.13832 2.05695 2.12071 2.10552 2.07521 1.97564 2.23234 2.07432 1.97422 2.23464 2.11031 2.10528 2.06759 2.11126 2.10474 2.06718 1.93057 1.96463 1.93057 1.89099 1.85198 1.89099 1.93296 1.93280 1.93550 1.86325 1.89879 1.89862 1.93354 1.93493 1.93356 1.89813 1.86360 1.89815 -0.00026 -3.14147 0.00009 -3.14148 -0.00009 3.14147 3.14155 -0.00008 -0.00009 3.14158 3.14146 -0.00006 2.11817 -0.00002 -2.11821 -1.02338 -3.14156 1.02343 0.00026 -3.14130 3.14141 -0.00015 1.02929 -1.03436 3.13922 -2.11188 2.10765 -0.00195 0.00009 -3.14157 -3.14153 -0.00001 -1.03268 3.14140 1.03226 2.10894 -0.00017 -2.10931 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000062 0.003703 0.000881 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.166709e-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 1 1 2 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 3 4 5 6 7 5 8 6 9 10 11 12 13 14 15 16 17 18 19 20 1.3881 1.3909 1.4249 1.4271 1.5014 1.3972 1.4899 1.3942 1.4899 1.0923 1.0929 1.1068 1.1001 1.1068 1.1056 1.1056 1.0998 1.1056 1.0999 1.1056 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 3 5 5 6 1 1 5 1 1 6 2 2 3 2 2 4 2 2 2 12 12 13 3 3 3 15 15 16 4 4 4 18 18 19 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 6 7 7 5 8 8 6 9 9 3 10 10 4 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 122.5097 117.8524 121.4758 120.6718 118.9063 113.172 127.9217 118.8431 113.0536 128.1033 120.9021 120.5716 118.5263 120.9863 120.6168 118.3969 110.6227 112.5678 110.6223 108.3526 106.074 108.3523 110.7505 110.7474 110.9167 106.7508 108.7828 108.7698 110.7654 110.9033 110.7656 108.7518 106.779 108.753 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0|-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 = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 4 4 3 3 6 6 7 7 5 5 7 7 5 5 5 6 6 6 1 1 8 8 1 1 1 5 5 5 1 1 9 9 1 1 1 6 6 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 5 8 6 9 3 10 3 10 4 11 4 11 12 13 14 12 13 14 2 10 2 10 15 16 17 15 16 17 2 11 2 11 18 19 20 18 19 0.0088 -180.0215 -0.0041 -180.0083 0.0017 180.0048 180.0009 0.004 0.0031 180.0018 180.0039 0.0027 121.3814 0.0008 -121.3793 -58.6195 -180.0001 58.6199 -0.0075 -180.0105 180.0278 0.0248 58.9961 -59.2396 179.8875 -121.0375 120.7268 -0.1461 -0.002 -180.0008 -179.997 0.0042 -59.1545 179.9922 59.1372 120.8408 -0.0125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 112.08500000000001 AuxInfo=1/0/N:7,8,9,5,6,2,3,4,1/E:(2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3/rA:20OC3C3C3C3C3CCCHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.800405 0.000000 1.298748 2.374707 0.000000 1.412475 2.433521 2.324814 0.000000 2.469988 1.339075 1.477190 2.821708 0.000000 2.383113 1.447458 2.689930 1.341069 2.416209 0.000000 4.294933 1.497570 3.798565 3.761502 2.489820 2.513330 0.000000 2.372913 3.744870 1.500089 3.685533 2.560905 4.189493 5.047995 0.000000 2.446592 3.839151 3.640970 1.488602 4.307972 2.512979 5.025141 4.812480 0.000000 3.421983 2.142558 2.234281 3.901278 1.081233 3.428976 2.779211 2.779448 5.385771 0.000000 3.376699 2.179405 3.775579 2.110591 3.376118 1.085659 2.667273 5.275132 2.764026 4.308498 0.000000 4.767620 2.144132 4.406629 4.077431 3.203581 2.804460 1.095367 5.691603 5.197329 3.532128 2.696915 0.000000 4.857121 2.159469 4.091969 4.585118 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0.06216 -0.38198 -0.68595 -0.37870 -0.31684 -0.29360 0.12990 -1.11649 -0.08585 0.91150 0.66634 1.64065 -0.61438 -0.95123 -0.27913 -0.54787 0.67346 -0.66162 -0.22907 -0.36803 0.04985 0.05428 -0.07714 -0.00927 0.03459 -0.10460 -0.01383 0.08013 -0.04565 0.01802 0.00098 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|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|19 H 1S|2S|20 H 1S|2S 1.13231 0.85927 0.96379 0.85922 1.25172 1.03510 1.17807 0.33240 0.09594 0.41135 1.17451 0.81387 0.78001 0.33029 0.95519 0.94303 0.65919 -0.12412 -0.21011 0.18307 1.17457 0.81385 0.79707 0.33554 0.92609 0.86137 0.68315 0.05467 -0.09602 0.15916 1.17454 0.81380 0.78969 0.29174 0.95689 0.76917 0.77380 0.00233 -0.10233 0.18028 1.17433 0.81397 0.75396 0.57943 0.87974 0.97801 0.78480 0.11118 0.14318 0.20954 1.17428 0.81397 0.75322 0.55099 0.92316 0.95918 0.78151 0.02947 0.19697 0.20467 1.17412 0.81430 0.72506 0.74340 0.85432 0.96511 0.94758 0.10696 0.23591 0.20789 1.17411 0.81430 0.72792 0.73835 0.94828 0.86614 0.95734 0.18324 0.12483 0.20530 1.17410 0.81433 0.72627 0.73537 0.92514 0.88878 0.96070 0.17089 0.14150 0.20738 0.50836 0.18702 0.50728 0.20248 0.50319 0.22301 0.50929 0.23559 0.50319 0.22301 0.50135 0.21601 0.50129 0.21600 0.50732 0.22361 0.50275 0.21838 0.50487 0.22691 0.50274 0.21840 -0.6191 -0.0855 -0.0016 0.6249 -35.1845 -30.6776 -51.8055 -0.1349 -0.0001 0.0020 4.0380 8.5449 -12.5829 -0.1349 -0.0001 0.0020 -17.2301 -4.6433 -0.0094 14.3762 4.0122 0.0015 4.7339 0.2285 -0.0053 0.0070 -727.2211 -630.5996 -68.8982 2.4072 0.0372 3.5558 -0.0126 -0.0165 0.0265 -211.1567 -135.3310 -139.4882 -0.0048 -0.0294 -5.0725 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:7,8,9,5,6,2,3,4,1/E:(2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3/rA:20OC3C3C3C3C3CCCHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.799951 0.000000 1.388056 2.455095 0.000000 1.390911 2.455470 2.436508 0.000000 2.398682 1.424942 1.397174 2.811401 0.000000 2.397805 1.427144 2.809954 1.394211 2.442821 0.000000 4.301277 1.501352 3.835453 3.828281 2.553151 2.544957 0.000000 2.402944 3.875615 1.489925 3.724755 2.594362 4.289659 5.146681 0.000000 2.403657 3.877222 3.722837 1.489931 4.290787 2.593726 5.138151 4.780109 0.000000 3.381856 2.192485 2.145457 3.903502 1.092336 3.443580 2.785258 2.842705 5.380648 0.000000 3.381361 2.195456 3.902629 2.141889 3.444094 1.092938 2.771919 5.380081 2.841239 4.366327 0.000000 4.801835 2.156300 4.480132 4.168161 3.287145 2.848816 1.106809 5.816470 5.344145 3.561781 2.806944 0.000000 4.835789 2.175333 4.068901 4.629825 2.675012 3.473260 1.100122 5.171794 6.028545 2.449892 3.843758 1.789432 0.000000 4.801785 2.156296 4.480126 4.168122 3.287129 2.848813 1.106809 5.816285 5.344131 3.561726 2.806972 1.768734 1.789429 0.000000 2.689329 4.492342 2.146971 4.020920 3.311811 4.747485 5.799478 1.105603 4.886514 3.611542 5.807689 6.316541 5.873806 6.559749 0.000000 2.691091 4.491097 2.146965 4.022100 3.310206 4.747410 5.797542 1.105645 4.888695 3.608953 5.807639 6.558537 5.871271 6.314130 1.774663 0.000000 3.347314 4.156695 2.144633 4.565703 2.742270 4.878324 5.202462 1.099801 5.750886 2.543647 5.964019 5.915224 4.992852 5.915680 1.793027 1.792915 0.000000 2.690386 4.492566 4.018887 2.147142 4.748044 3.309841 5.790494 4.887220 1.105577 5.807792 3.608476 5.886370 6.633137 6.147263 4.740298 5.064266 5.900301 0.000000 3.348762 4.160231 4.565020 2.144532 4.880578 2.743584 5.192215 5.751614 1.099881 5.965631 2.543766 5.259200 6.191005 5.259151 5.900751 5.902486 6.666633 1.792723 0.000000 2.690260 4.492677 4.018864 2.147143 4.748083 3.309978 5.790638 4.886923 1.105573 5.807803 3.608681 6.147408 6.633262 5.886547 5.060825 4.742216 5.900703 1.774909 1.792733 0.000000 1.8749056 1.6395787 0.8893068 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= 110 110 110 110 110 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 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= 2926 NPrTT= 14757 LenC2= 2849 LenP2D= 10265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.93D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -385.693256190398 -385.680970925343 0.012285265055 -385.837492611917 -0.156521686574 -385.853414138159 -0.015921526242 -385.894727159555 -0.041313021396 -385.896183261868 -0.001456102313 -385.896314025813 -0.000130763945 -385.896338622239 -0.000024596425 -385.896340859137 -0.000002236898 -385.896491849098 -0.000150989961 -385.896491949576 -0.000000100478 -385.896491955150 -0.000000005573 -385.896491979915 -0.000000024766 -385.896491981376 -0.000000001461 -385.896491981560 -0.000000000183 -385.896491981575 -0.000000000016 -385.896491981583 -0.000000000007 -385.896491982 17 3.844895018021e+02 -1.760529699510e+03 5.524940079690e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21052787. IVT= 57790 IEndB= 57790 NGot= 2818572288 MDV= 2798489543 LenX= 2798489543 LenY= 2798476558 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.43553612e-01 -3.36452991e-02 -6.30500942e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.009428975 0.043753982 0.000048400 -0.039595340 0.063202748 -0.000011919 -0.062249947 -0.086647620 -0.000087027 0.034468702 0.024185007 -0.000055460 0.079598451 -0.027108813 0.000031087 -0.038083155 -0.013002312 0.000004684 0.000028418 -0.008731922 -0.000000668 -0.001683495 0.013028711 0.000061830 0.002405597 -0.007702559 0.000004666 0.000609896 -0.006934129 0.000007282 0.000957987 0.004982010 0.000003274 -0.002435765 0.005582481 0.003837545 -0.002495052 -0.003387085 0.000005829 -0.002423825 0.005586273 -0.003839268 0.007396941 -0.003808322 0.004984355 0.007331707 -0.003799008 -0.005008988 -0.002654182 -0.002060606 0.000000964 0.006736936 0.000845039 0.004532568 -0.004067588 0.001184041 0.000003731 0.006724741 0.000832086 -0.004522883 0.086647620 0.022461391 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -385.918553664773 -385.918561500465 -0.000007835692 -385.918559679471 0.000001820994 -385.918562351105 -0.000002671634 -385.918562406790 -0.000000055685 -385.918562416525 -0.000000009735 -385.918562416971 -0.000000000446 -385.918562417060 -0.000000000089 -385.918562417067 -0.000000000008 -385.918562417 9 3.840174076695e+02 -1.750709880303e+03 5.480008647132e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21051630. IVT= 57790 IEndB= 57790 NGot= 2818572288 MDV= 2798489543 LenX= 2798489543 LenY= 2798476558 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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 -19.034325 -10.183475 -10.182289 -10.136521 -10.103168 -10.102866 -10.060703 -10.060319 -10.054539 -1.222524 -0.955076 -0.941404 -0.856377 -0.818418 -0.817110 -0.765901 -0.717781 -0.657395 -0.639547 -0.609728 -0.585536 -0.563569 -0.545609 -0.542243 -0.539765 -0.528088 -0.518662 -0.511450 -0.508001 -0.492628 -0.480915 -0.453057 -0.422523 -0.288485 -0.234578 -0.126534 -0.113026 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0.0242 -211.4943 -140.4987 -141.7056 -0.0014 -0.0213 -3.4015 0 -385.9185624 7.548E-9 1.12E-4 3.9737488,6.2114578,-10.1852066,-0.1897103,-0.0006735,0.0015328 C01 [X(C8H11O1)] -0.311158 0.0645794 -0.0003208 @ -0.000263138 0.000104154 0.000011179 0.000068658 -0.000426501 0.000001310 -0.000093150 -0.000033431 -0.000048286 0.000193527 -0.000334115 0.000008845 0.000060605 0.000346131 0.000009823 0.000066038 0.000320330 -0.000001525 -0.000092179 0.000184307 -0.000001572 -0.000014321 -0.000064262 0.000012098 0.000024009 0.000080708 -0.000002165 0.000100599 -0.000093336 0.000004394 -0.000058723 -0.000044379 -0.000000382 0.000022000 -0.000028930 0.000027338 -0.000025355 -0.000039058 0.000000482 0.000021442 -0.000028382 -0.000027076 0.000023155 0.000003229 0.000018959 0.000019037 0.000012912 -0.000014672 -0.000041951 0.000012751 0.000002431 0.000024990 0.000013512 0.000003381 -0.000061315 -0.000000457 -0.000000567 0.000026073 0.000014817 -0.000003996 112.08500000000001 AuxInfo=1/0/N:7,8,9,5,6,2,3,4,1/E:(2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3/rA:20OC3C3C3C3C3CCCHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000135855 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H11O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 112.08500000000001 1 1 AuxInfo=1/0/N:7,8,9,5,6,2,3,4,1/E:(2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3/rA:20OC3C3C3C3C3CCCHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23166.inp" -scrdir="/scratch/" chk=000135855-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000135855 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000399 0.000122 0.004863 0.001479 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.220762e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 432.7730690662 112 260 112 33 33 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 0 112.08500000000001 AuxInfo=1/0/N:7,8,9,5,6,2,3,4,1/E:(2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3/rA:20OC3C3C3C3C3CCCHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.799951 0.000000 1.388055 2.455095 0.000000 1.390911 2.455470 2.436508 0.000000 2.398682 1.424942 1.397174 2.811401 0.000000 2.397805 1.427144 2.809954 1.394210 2.442821 0.000000 4.301277 1.501352 3.835453 3.828282 2.553151 2.544957 0.000000 2.402944 3.875615 1.489925 3.724755 2.594362 4.289659 5.146681 0.000000 2.403657 3.877222 3.722836 1.489930 4.290786 2.593726 5.138151 4.780108 0.000000 3.381856 2.192486 2.145458 3.903502 1.092337 3.443580 2.785258 2.842705 5.380647 0.000000 3.381360 2.195455 3.902629 2.141888 3.444093 1.092937 2.771919 5.380080 2.841239 4.366326 0.000000 4.801835 2.156301 4.480132 4.168161 3.287145 2.848816 1.106809 5.816470 5.344144 3.561782 2.806944 0.000000 4.835789 2.175333 4.068901 4.629825 2.675013 3.473260 1.100122 5.171794 6.028544 2.449893 3.843758 1.789432 0.000000 4.801786 2.156297 4.480127 4.168123 3.287129 2.848814 1.106810 5.816285 5.344131 3.561727 2.806972 1.768734 1.789430 0.000000 2.689329 4.492342 2.146971 4.020920 3.311811 4.747484 5.799478 1.105603 4.886513 3.611543 5.807689 6.316541 5.873806 6.559750 0.000000 2.691091 4.491097 2.146965 4.022101 3.310206 4.747410 5.797543 1.105645 4.888695 3.608953 5.807639 6.558538 5.871271 6.314131 1.774663 0.000000 3.347314 4.156695 2.144633 4.565704 2.742270 4.878323 5.202462 1.099801 5.750886 2.543647 5.964018 5.915225 4.992853 5.915681 1.793027 1.792914 0.000000 2.690386 4.492565 4.018886 2.147142 4.748044 3.309840 5.790494 4.887219 1.105577 5.807792 3.608476 5.886370 6.633137 6.147263 4.740298 5.064267 5.900301 0.000000 3.348762 4.160230 4.565019 2.144531 4.880577 2.743583 5.192215 5.751613 1.099881 5.965630 2.543766 5.259200 6.191004 5.259150 5.900750 5.902486 6.666632 1.792722 0.000000 2.690260 4.492677 4.018863 2.147143 4.748083 3.309978 5.790638 4.886922 1.105573 5.807803 3.608682 6.147409 6.633262 5.886548 5.060825 4.742216 5.900702 1.774908 1.792733 0.000000 C8H11O(1+) 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 0 112.08500000000001 AuxInfo=1/0/N:7,8,9,5,6,2,3,4,1/E:(2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3/rA:20OC3C3C3C3C3CCCHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 1.8749060 1.6395788 0.8893069 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= 2926 NPrTT= 14757 LenC2= 2849 LenP2D= 10265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.93D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -385.740005001869 -385.755146008946 -0.015141007077 -385.860131062235 -0.104985053288 -385.569753407037 0.290377655198 -385.891087100097 -0.321333693059 -385.917914034345 -0.026826934248 -385.918520864402 -0.000606830057 -385.918532794322 -0.000011929920 -385.918534964399 -0.000002170077 -385.918554401245 -0.000019436846 -385.918554506511 -0.000000105266 -385.918554491430 0.000000015081 -385.918554568557 -0.000000077126 -385.918554571821 -0.000000003264 -385.918554571905 -0.000000000084 -385.918554571922 -0.000000000018 -385.918554571921 0.000000000001 -385.918554572 17 3.840174251202e+02 -1.750709973327e+03 5.480009245689e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21051594. IVT= 57754 IEndB= 57754 NGot= 939524096 MDV= 919441387 LenX= 919441387 LenY= 919428402 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= 6328 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21049404. 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= 6328 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= 4.14D-15 1.59D-09 XBig12= 2.28D+02 1.18D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.14D-15 1.59D-09 XBig12= 7.58D+01 2.50D+00. 60 vectors produced by pass 2 Test12= 4.14D-15 1.59D-09 XBig12= 2.44D-01 8.21D-02. 60 vectors produced by pass 3 Test12= 4.14D-15 1.59D-09 XBig12= 3.28D-05 7.23D-04. 29 vectors produced by pass 4 Test12= 4.14D-15 1.59D-09 XBig12= 2.51D-09 9.39D-06. 3 vectors produced by pass 5 Test12= 4.14D-15 1.59D-09 XBig12= 8.48D-13 1.13D-07. 1 vectors produced by pass 6 Test12= 4.14D-15 1.59D-09 XBig12= 1.91D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 273 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.302 1.181 106.959 -0.004 -0.004 49.545 215.892 3.463 195.197 -0.007 -0.005 76.383 (Enter /mnt/data/applications/G09/g09/l716.exe) PT472.800S 2017-07-11T03:54:06.000+02:00 -19.03432 -10.18347 -10.18230 -10.13652 -10.10316 -10.10287 -10.06070 -10.06032 -10.05454 -1.22252 -0.95507 -0.94140 -0.85638 -0.81842 -0.81711 -0.76590 -0.71778 -0.65739 -0.63954 -0.60973 -0.58554 -0.56357 -0.54561 -0.54224 -0.53977 -0.52809 -0.51866 -0.51145 -0.50800 -0.49263 -0.48091 -0.45306 -0.42252 -0.28848 -0.23458 -0.12653 -0.11304 -0.05792 -0.05242 -0.04897 -0.03740 -0.03266 -0.01151 0.00346 0.01027 0.01061 0.01426 0.02067 0.02610 0.03619 0.03909 0.05869 0.06931 0.07559 0.10284 0.10911 0.11000 0.11413 0.12264 0.12950 0.13318 0.14460 0.17985 0.19120 0.19427 0.20411 0.22212 0.23206 0.24419 0.26105 0.26827 0.28487 0.30442 0.31076 0.31609 0.37459 0.40812 0.46824 0.49915 0.54726 0.58855 0.60635 0.70690 0.71692 0.72347 0.72877 0.76910 0.80549 0.83744 0.85256 0.89080 0.91829 0.92276 0.93018 0.94464 0.97075 1.05012 1.07635 1.12456 1.14061 1.15960 1.18139 1.47635 22.12198 22.26867 22.31917 22.45719 22.46452 22.47408 22.49605 22.53682 41.28780 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 C C C C C C C C H H H H H H H H H H H -0.184386 0.484694 0.349025 0.349192 -0.417657 -0.380927 -0.770952 -0.737172 -0.737596 0.288384 0.285638 0.274961 0.258026 0.274959 0.284097 0.284137 0.264577 0.283683 0.263638 0.283680 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O C C C C C C C C -0.184386 0.484694 0.349025 0.349192 -0.129274 -0.095289 0.036994 0.095638 0.093405 1.00000 3.16264554e-01 3.21354195e-02 3.21755387e-04 1.12302116e+02 1.18115569e+00 1.06959025e+02 -3.98598471e-03 -4.05728056e-03 4.95453486e+01 -23.9979 -9.0048 -8.4433 -0.0007 -0.0005 0.0003 11.7485 68.0835 74.8248 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 -23.8238 68.0771 74.7811 168.4367 187.7545 207.2163 265.8522 271.4309 447.3232 492.3075 518.2393 520.3043 538.8587 577.2638 693.6089 844.4889 867.8331 914.3266 922.2450 958.8464 1016.0672 1023.3769 1030.0669 1040.1676 1042.9156 1046.5606 1149.7878 1159.8540 1263.4962 1313.7130 1386.4697 1392.4447 1404.2106 1409.7298 1427.6208 1441.4758 1441.9771 1450.0874 1454.2252 1465.5230 1493.7527 1537.4326 1633.2089 2986.3899 2997.6761 2998.0494 3059.0422 3075.0733 3075.7056 3122.6497 3133.0776 3133.8092 3181.4384 3186.6235 1.0272 1.0358 1.0371 2.7729 2.8881 4.3827 2.4950 2.5166 2.5649 6.0273 5.0946 3.0870 2.9893 4.2891 3.1839 3.4836 1.2013 1.2755 2.8990 4.8715 1.7284 1.7852 1.5590 1.6805 1.5768 1.5997 5.5515 1.7212 1.3708 3.0454 1.3077 2.1914 1.2282 1.2539 1.5997 1.0422 1.0416 1.0439 1.1754 1.2291 1.7768 5.0390 5.8175 1.0402 1.0394 1.0394 1.0951 1.0964 1.0965 1.0990 1.0991 1.0991 1.0941 1.0950 0.0003 0.0028 0.0034 0.0464 0.0600 0.1109 0.1039 0.1092 0.3024 0.8607 0.8062 0.4924 0.5114 0.8421 0.9025 1.4637 0.5331 0.6282 1.4528 2.6389 1.0513 1.1016 0.9746 1.0713 1.0104 1.0323 4.3241 1.3642 1.2894 3.0967 1.4811 2.5034 1.4269 1.4682 1.9209 1.2758 1.2760 1.2933 1.4645 1.5553 2.3358 7.0176 9.1426 5.4658 5.5031 5.5045 6.0375 6.1084 6.1115 6.3140 6.3567 6.3594 6.5248 6.5514 1.8336 0.1126 2.0509 3.3776 0.0580 5.7684 0.9821 0.3204 1.0134 2.2301 0.5718 2.3180 0.0004 0.1284 2.0819 7.7383 16.2211 0.3577 4.8192 1.4709 17.6227 3.8216 2.9893 22.6843 20.5878 2.2756 15.1199 4.6877 3.7129 10.9017 61.0380 26.2570 56.4789 53.7450 6.9626 4.9657 43.9038 22.0661 15.6325 54.7966 25.6447 283.1197 283.1760 8.1470 8.6480 8.0341 0.1526 0.0034 0.0000 9.9650 3.1562 2.1550 1.4261 2.0242 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.06 -0.50 -0.34 0.00 0.00 0.51 0.06 0.50 -0.34 0.00 0.01 -0.02 0.00 -0.01 -0.02 0.00 0.00 -0.02 0.01 0.01 0.01 0.00 0.00 0.02 -0.01 -0.01 0.01 0.00 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