Gaussian 09 GINC-KIMIK2068 CBGUSER 000020129 EM64L-G09RevD.01 27-Apr-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 140.0951 0 1 AuxInfo=1/0/N:5,11,9,10,7,8,4,3,6,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:23OOCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2s3;s3;s1;s6;s6;s7;s8;s9s10;s3;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19155.inp" -scrdir="/scratch/" chk=000020129.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 000020129 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 3 6 4 23 4 5 12 13 14 15 16 17 7 8 9 18 10 19 11 20 11 21 22 1.4268 1.3682 1.4237 0.9724 1.5233 1.5211 1.0989 1.0952 1.0952 1.095 1.0941 1.0957 1.3913 1.3912 1.3949 1.0858 1.395 1.0864 1.395 1.086 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 3 4 1 1 1 4 4 5 2 2 2 3 3 13 3 3 3 15 15 16 1 1 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 23 4 5 12 5 12 12 3 13 14 13 14 14 15 16 17 16 17 17 7 8 8 9 18 18 10 19 19 11 20 20 11 21 21 10 22 22 116.5973 107.5356 108.307 108.8665 111.9612 111.4625 108.3751 107.8998 108.9522 109.0734 108.7959 111.2948 111.4308 107.2314 110.7319 111.8764 110.8858 108.1404 106.4134 108.593 119.7639 119.7193 120.5167 119.7423 121.2115 119.0434 119.744 120.5001 119.7559 119.9978 120.0139 119.9882 119.9953 120.001 120.0037 120.0039 119.9935 120.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 3 3 23 23 23 1 1 1 5 5 5 12 12 12 1 1 1 4 4 4 12 12 12 1 1 8 8 1 1 7 7 6 6 18 18 6 6 19 19 7 7 20 20 8 8 21 21 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 3 3 3 6 6 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 4 5 12 7 8 3 13 14 2 13 14 2 13 14 2 13 14 15 16 17 15 16 17 15 16 17 9 18 9 18 10 19 10 19 11 20 11 20 11 21 11 21 10 22 10 22 9 22 9 22 118.9714 -119.6735 -0.4635 60.0 -119.9354 61.2908 -60.3788 -177.044 -179.036 -58.7261 60.914 61.2245 -178.4657 -58.8256 -57.369 62.9408 -177.4191 57.8946 178.6059 -59.9974 177.3026 -61.9861 59.4106 -63.82 56.8914 178.288 -179.9415 0.6753 -0.0066 -179.3898 179.9532 -0.0066 0.0183 -179.9415 -0.0062 -179.8589 179.3904 -0.4623 -0.0172 -179.9973 179.9429 -0.0372 0.0072 -179.9625 179.8599 -0.1098 0.0045 179.9743 179.9846 -0.0456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3883 LenP2D= 13660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 8.58D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00299 0.00324 0.00377 0.00521 0.02134 0.02156 0.02157 0.02158 0.02162 0.02180 0.02187 0.02194 0.02299 0.03608 0.04574 0.05188 0.05315 0.05575 0.05892 0.06061 0.07904 0.11439 0.14088 0.15188 0.15921 0.16001 0.16003 0.16024 0.16076 0.16103 0.16438 0.16593 0.18056 0.20375 0.21951 0.22051 0.22574 0.23509 0.26175 0.30187 0.30601 0.33944 0.34144 0.34192 0.34256 0.34365 0.34762 0.34912 0.35250 0.35271 0.35275 0.35877 0.37047 0.40624 0.42336 0.42593 0.42956 0.46541 0.46887 0.48064 0.50580 0.53148 0.59235 RFO step: Lambda=-2.35838693D-07. 1 2 3 0.00107028 0.00000298 0.00000000 0.00000284 0.00000052 0.00000052 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 A38 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 2.80424 2.65748 2.77777 1.87131 2.91702 2.89850 2.10161 2.09422 2.08204 2.08444 2.08755 2.08712 2.67977 2.67939 2.67362 2.06721 2.66188 2.06820 2.66814 2.07121 2.67738 2.07074 2.06908 2.08838 1.90666 1.81298 1.94352 1.90337 1.96451 1.89711 1.93754 1.94125 1.95530 1.83449 1.90874 1.92210 1.90049 1.95802 1.90962 1.91367 1.90183 1.88932 1.89009 2.18153 2.00515 2.09643 2.08208 2.11868 2.08242 2.09222 2.06954 2.12141 2.11109 2.07810 2.09398 2.10404 2.08344 2.09571 2.08049 2.10106 2.10163 2.77940 -1.38512 0.75895 -0.03669 3.11873 1.28149 -0.86075 -2.92197 -3.05101 -0.88219 1.20561 1.12760 -2.98676 -0.89896 -1.02615 1.14267 -3.05271 1.18377 -2.98658 -0.91606 -3.07163 -0.95879 1.11173 -0.94058 1.17226 -3.04040 -3.12020 0.02366 0.00690 -3.13243 3.12374 -0.01429 -0.00476 3.14039 -0.00472 3.14115 3.13465 -0.00265 0.00037 -3.14046 3.13829 -0.00254 0.00039 -3.13882 3.13765 -0.00155 0.00182 3.14102 -3.14054 -0.00134 -0.00013 -0.00017 0.00001 0.00006 0.00005 0.00007 0.00005 0.00003 0.00002 0.00001 0.00000 0.00002 0.00004 0.00009 0.00005 0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00007 0.00001 0.00001 0.00006 -0.00001 -0.00001 0.00006 -0.00002 -0.00007 0.00003 0.00001 0.00005 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00005 -0.00008 -0.00002 0.00002 0.00000 0.00004 0.00006 -0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00012 -0.00004 0.00002 0.00016 0.00008 0.00002 0.00008 -0.00004 0.00004 0.00003 0.00005 0.00001 0.00003 -0.00001 0.00003 0.00004 0.00001 0.00002 0.00003 0.00002 -0.00005 -0.00010 0.00014 0.00010 -0.00022 -0.00012 -0.00001 0.00010 0.00034 -0.00012 -0.00032 -0.00002 0.00015 -0.00004 0.00023 -0.00009 -0.00020 -0.00007 0.00000 0.00014 -0.00001 0.00005 -0.00004 0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00003 0.00002 -0.00006 0.00005 0.00001 -0.00004 0.00003 -0.00003 0.00004 -0.00001 0.00010 0.00010 0.00014 -0.00028 -0.00067 -0.00549 -0.00562 -0.00532 0.00061 0.00068 0.00071 0.00047 0.00054 0.00057 0.00043 0.00049 0.00053 -0.00055 -0.00056 -0.00056 -0.00039 -0.00040 -0.00040 -0.00042 -0.00042 -0.00042 -0.00046 -0.00038 -0.00005 0.00002 0.00041 0.00029 0.00003 -0.00008 0.00006 0.00009 -0.00001 0.00002 -0.00003 -0.00001 0.00009 0.00011 -0.00006 -0.00006 -0.00009 -0.00008 0.00005 0.00004 0.00003 0.00002 -0.00036 -0.00040 -0.00003 0.00003 0.00011 0.00024 0.00001 0.00003 0.00001 -0.00005 0.00003 -0.00001 0.00001 0.00014 0.00009 0.00001 -0.00007 0.00002 -0.00010 0.00002 0.00012 0.00000 -0.00001 0.00025 0.00001 -0.00014 0.00020 0.00011 -0.00023 0.00003 0.00002 0.00004 0.00002 0.00003 0.00011 -0.00017 -0.00004 0.00012 -0.00024 0.00001 0.00009 -0.00001 0.00003 0.00017 -0.00003 -0.00015 0.00010 0.00001 -0.00011 0.00005 -0.00011 0.00005 0.00002 -0.00011 0.00009 0.00006 -0.00003 -0.00002 -0.00007 0.00007 0.00000 0.00027 0.00002 0.00026 0.00051 0.00134 -0.00109 -0.00127 -0.00125 -0.00003 0.00009 0.00001 -0.00007 0.00005 -0.00003 0.00004 0.00016 0.00008 0.00145 0.00147 0.00137 0.00127 0.00129 0.00119 0.00116 0.00118 0.00108 0.00059 0.00039 -0.00028 -0.00048 -0.00051 -0.00039 0.00027 0.00039 -0.00002 -0.00004 0.00018 0.00015 0.00003 -0.00006 -0.00009 -0.00018 0.00031 0.00010 0.00034 0.00013 -0.00032 -0.00011 -0.00023 -0.00002 -0.00034 -0.00042 -0.00004 0.00015 0.00007 0.00025 0.00017 0.00012 0.00003 0.00003 -0.00002 0.00003 0.00003 0.00019 0.00010 0.00003 -0.00008 0.00005 -0.00006 0.00003 0.00014 0.00003 0.00001 0.00021 -0.00009 0.00000 0.00031 -0.00011 -0.00035 0.00002 0.00012 0.00038 -0.00010 -0.00029 0.00008 -0.00002 -0.00007 0.00035 -0.00033 -0.00019 0.00001 -0.00001 0.00017 0.00016 0.00002 -0.00019 0.00011 0.00001 -0.00012 0.00008 -0.00010 0.00002 0.00004 -0.00018 0.00014 0.00007 -0.00007 0.00000 -0.00011 0.00011 -0.00001 0.00038 0.00012 0.00040 0.00024 0.00068 -0.00658 -0.00689 -0.00657 0.00058 0.00077 0.00072 0.00040 0.00059 0.00054 0.00046 0.00065 0.00060 0.00090 0.00091 0.00081 0.00088 0.00089 0.00079 0.00075 0.00076 0.00066 0.00013 0.00001 -0.00033 -0.00045 -0.00011 -0.00010 0.00031 0.00031 0.00005 0.00005 0.00017 0.00017 0.00000 -0.00007 -0.00001 -0.00007 0.00025 0.00004 0.00025 0.00005 -0.00027 -0.00007 -0.00021 0.00000 2.80391 2.65706 2.77772 1.87147 2.91709 2.89876 2.10178 2.09434 2.08206 2.08447 2.08753 2.08715 2.67980 2.67957 2.67373 2.06724 2.66180 2.06824 2.66808 2.07124 2.67752 2.07077 2.06909 2.08858 1.90657 1.81297 1.94382 1.90326 1.96416 1.89713 1.93766 1.94163 1.95520 1.83420 1.90882 1.92208 1.90041 1.95836 1.90929 1.91349 1.90184 1.88931 1.89026 2.18169 2.00517 2.09624 2.08219 2.11870 2.08229 2.09230 2.06944 2.12144 2.11113 2.07793 2.09412 2.10411 2.08336 2.09571 2.08038 2.10118 2.10162 2.77978 -1.38500 0.75935 -0.03645 3.11941 1.27492 -0.86764 -2.92854 -3.05043 -0.88141 1.20634 1.12800 -2.98617 -0.89842 -1.02569 1.14333 -3.05211 1.18467 -2.98567 -0.91524 -3.07075 -0.95790 1.11253 -0.93983 1.17302 -3.03974 -3.12007 0.02367 0.00657 -3.13288 3.12363 -0.01440 -0.00446 3.14070 -0.00468 3.14120 3.13482 -0.00249 0.00036 -3.14053 3.13828 -0.00261 0.00064 -3.13877 3.13790 -0.00150 0.00155 3.14095 -3.14075 -0.00134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000034 0.005779 0.001070 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.939093e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 3 6 4 23 4 5 12 13 14 15 16 17 7 8 9 18 10 19 11 20 11 21 22 1.4839 1.4063 1.4699 0.9903 1.5436 1.5338 1.1121 1.1082 1.1018 1.103 1.1047 1.1045 1.4181 1.4179 1.4148 1.0939 1.4086 1.0944 1.4119 1.096 1.4168 1.0958 1.0949 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 3 4 1 1 1 4 4 5 2 2 2 3 3 13 3 3 3 15 15 16 1 1 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 23 4 5 12 5 12 12 3 13 14 13 14 14 15 16 17 16 17 17 7 8 8 9 18 18 10 19 19 11 20 20 11 21 21 10 22 22 119.6553 109.2438 103.8758 111.3552 109.0551 112.5582 108.6963 111.013 111.2255 112.0306 105.1085 109.3626 110.1282 108.8898 112.1862 109.4131 109.6454 108.9669 108.2503 108.294 124.9924 114.8865 120.1164 119.2946 121.3916 119.3137 119.8755 118.576 121.5481 120.9568 119.0664 119.9764 120.5524 119.3721 120.0755 119.2033 120.3821 120.4144 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 6 3 3 23 23 23 1 1 1 5 5 5 12 12 12 1 1 1 4 4 4 12 12 12 1 1 8 8 1 1 7 7 6 6 18 18 6 6 19 19 7 7 20 20 8 8 21 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 3 3 3 6 6 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 4 5 12 7 8 3 13 14 2 13 14 2 13 14 2 13 14 15 16 17 15 16 17 15 16 17 9 18 9 18 10 19 10 19 11 20 11 20 11 21 11 21 10 22 10 22 9 22 9 159.2479 -79.3614 43.4847 -2.102 178.6901 73.4241 -49.3174 -167.4166 -174.8099 -50.5456 69.0766 64.607 -171.1287 -51.5065 -58.794 65.4704 -174.9074 67.8248 -171.1185 -52.4861 -175.9914 -54.9347 63.6977 -53.8911 67.1656 -174.202 -178.7742 1.3555 0.3951 -179.4752 178.9769 -0.8188 -0.2729 179.9314 -0.2707 179.9749 179.6023 -0.1521 0.021 -179.9352 179.8105 -0.1457 0.0221 -179.841 179.7743 -0.0888 0.1042 179.9672 -179.9399 -DE/DX = 0.0|-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 0 0 140.0951 AuxInfo=1/0/N:5,11,9,10,7,8,4,3,6,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:23OOCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2s3;s3;s1;s6;s6;s7;s8;s9s10;s3;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.635792 0.000000 1.426814 2.399151 0.000000 2.391984 1.423676 1.523284 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0.29683 0.02350 0.08535 -0.16654 -0.35652 -0.47699 -0.33245 0.49504 -0.03962 0.80943 0.02915 -0.01097 -0.12971 0.16895 -0.06676 0.06280 0.09012 -0.22890 0.10994 0.17965 -0.04805 0.58561 -0.01128 0.00865 -0.00198 0.00626 -0.00064 -0.00691 -0.00449 -0.00578 -0.00090 0.00102 -0.02128 0.00138 0.00010 0.00075 0.00004 -0.00041 0.00085 0.00015 0.00020 0.00025 0.00000 0.00005 -0.00018 -0.00157 0.00881 0.00182 -0.01498 0.00185 0.01181 -0.04270 -0.03994 0.02379 0.03752 0.00305 0.12555 0.00131 -0.00431 -0.04611 0.01539 -0.03860 0.01137 -0.04955 0.00628 0.00333 0.01534 0.00998 0.01926 0.01900 0.11354 0.03020 -0.00905 -0.01009 0.01739 -0.02956 0.03482 0.99098 -0.60634 -0.21473 0.06532 0.01420 0.43036 -0.33534 0.26863 0.17362 -0.33458 -0.05809 -0.36350 -0.66531 0.72670 -0.05926 0.10028 0.09265 0.20213 -0.16746 0.08928 -0.23765 -0.17885 -0.15236 -0.26617 0.16461 0.02027 -0.13286 0.28109 -0.25563 0.05217 -0.16722 -0.05518 0.00274 -0.28593 0.05476 -0.05109 -0.14532 -0.02466 0.06949 -0.23716 -0.15314 0.02971 -0.02155 0.05139 0.15992 0.16322 -0.06648 -0.02919 0.04973 0.01443 0.06576 -0.09426 0.01207 0.39785 0.05516 -1.59689 0.17499 -0.47335 -0.53184 -0.26083 0.03571 0.23997 0.90974 0.07496 0.12215 0.33865 -0.71526 -0.11646 -0.12596 0.52044 -0.16566 0.10642 0.04500 0.09326 -0.23240 0.03360 0.28865 0.04251 -0.33892 -0.06274 -0.01156 -0.00240 0.00795 0.00091 -0.03761 0.00063 -0.00046 0.01191 -0.00225 -0.03309 -0.00927 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 21 H 1S 2S 22 H 1S 2S 23 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13218 0.85954 0.93155 0.89932 0.98129 1.35443 1.15131 0.13938 0.46854 0.35930 1.13229 0.85955 0.94486 0.89336 1.13037 1.34005 0.99483 0.39825 0.51981 0.19936 1.17442 0.81401 0.75111 0.52273 0.81174 0.90976 0.84910 0.03197 0.04127 0.13780 1.17435 0.81415 0.74808 0.59228 0.82204 0.91904 0.87493 0.11582 0.11739 0.18439 1.17420 0.81428 0.72864 0.66919 0.92118 0.88313 0.92851 0.18295 0.15789 0.21399 1.17438 0.81396 0.77689 0.26707 0.79515 0.95634 0.81837 -0.02303 -0.10126 0.16632 1.17431 0.81407 0.75177 0.50895 0.91758 0.91743 0.81695 0.09556 0.16025 0.22367 1.17434 0.81407 0.75283 0.52204 0.91349 0.91829 0.81190 0.07986 0.17443 0.23030 1.17439 0.81412 0.75647 0.50767 0.90433 0.92825 0.79023 0.01674 0.09813 0.22145 1.17439 0.81414 0.75787 0.49821 0.90679 0.92841 0.78719 0.04458 0.09612 0.18719 1.17436 0.81417 0.75417 0.51624 0.92447 0.90499 0.80172 0.16215 -0.01249 0.21444 0.52215 0.27867 0.52186 0.27055 0.51771 0.25103 0.51474 0.26654 0.51038 0.26092 0.51168 0.25988 0.51874 0.23766 0.51597 0.23042 0.52043 0.24759 0.52017 0.24581 0.52020 0.24574 0.50038 0.16368 1.5638 -0.3876 1.8805 2.4763 -72.5711 -60.7006 -65.8852 3.0873 1.3324 -2.2719 -6.1855 5.6850 0.5005 3.0873 1.3324 -2.2719 96.3146 5.2308 7.1724 13.6286 -6.5010 0.1823 -10.3889 2.3914 -2.1004 -1.8481 -2428.2847 -453.8397 -202.4665 59.3341 90.9422 -8.0765 -11.8213 -40.0194 6.2913 -432.8455 -377.0122 -117.1207 -25.7965 4.7530 -10.9954 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:5,11,9,10,7,8,4,3,6,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:23OOCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2s3;s3;s1;s6;s6;s7;s8;s9s10;s3;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.714529 0.000000 1.483942 2.487249 0.000000 2.384014 1.469931 1.543620 0.000000 2.492464 3.052418 1.533822 2.559673 0.000000 1.406277 4.911959 2.498950 3.696819 3.222999 0.000000 2.505148 5.318415 2.956828 4.388716 3.413533 1.418072 0.000000 2.380367 6.069489 3.758447 4.721746 4.452694 1.417871 2.457438 0.000000 3.768264 6.718338 4.370124 5.782082 4.730081 2.444591 1.414820 2.821795 0.000000 3.685957 7.320181 4.942043 6.034273 5.519207 2.446267 2.831061 1.408604 2.439858 0.000000 4.237410 7.609555 5.199150 6.490945 5.644668 2.835086 2.459742 2.453664 1.411918 1.416808 0.000000 2.125205 2.721673 1.112125 2.172594 2.193801 2.683333 2.691111 4.040962 4.049937 5.041275 5.055737 0.000000 2.528475 2.147303 2.178353 1.108213 3.503322 3.752529 4.557955 4.598407 5.869220 5.898327 6.448785 2.535758 0.000000 2.696912 2.053980 2.183381 1.101766 2.749256 4.094422 4.971724 4.940803 6.344874 6.317511 6.928061 3.089626 1.797947 0.000000 2.844538 4.026401 2.201602 3.527678 1.103037 3.076977 2.895085 4.306068 4.050758 5.145733 5.051505 2.527772 4.357168 3.795952 0.000000 3.435288 2.678490 2.167782 2.761686 1.104682 4.230602 4.272908 5.512232 5.580991 6.568903 6.608770 2.571531 3.807298 2.994929 1.796968 0.000000 2.687328 3.492587 2.170596 2.834874 1.104454 3.533570 4.020998 4.520183 5.272616 5.656685 5.984873 3.101044 3.784548 2.578564 1.788728 1.790554 0.000000 2.802950 4.796446 2.663708 4.137086 2.961430 2.196278 1.093918 3.457298 2.171140 3.924802 3.442410 2.146541 4.456330 4.832627 2.392449 3.610662 3.802499 0.000000 2.552670 6.130537 4.035553 4.691691 4.786668 2.166257 3.438632 1.094442 3.916004 2.189791 3.454306 4.515019 4.476711 4.722481 4.845381 5.840047 4.653764 4.350853 0.000000 4.666266 7.250496 5.026852 6.479831 5.252546 3.434026 2.170192 3.917810 1.096035 3.435993 2.177432 4.546888 6.622376 7.115938 4.451190 5.971142 5.906465 2.482876 5.011960 0.000000 4.547609 8.222930 5.895426 6.877047 6.481058 3.436042 3.926832 2.167733 3.435651 1.095790 2.182697 6.060037 6.667688 7.072541 6.144927 7.552719 6.509624 5.020588 2.518795 4.346094 0.000000 5.331945 8.674708 6.273736 7.578135 6.667421 3.929998 3.451225 3.445948 2.180847 2.185601 1.094912 6.078742 7.517539 8.022689 6.001156 7.611073 7.009247 4.343107 4.362954 2.513317 2.520257 0.000000 4.019793 0.990257 2.779163 2.025046 3.536584 5.060284 5.294412 6.266651 6.641188 7.431665 7.603299 2.607595 2.360128 2.878812 4.358942 3.150283 4.185317 4.690885 6.430644 7.085055 8.366958 8.634055 0.000000 2.9570111 0.5103298 0.4727353 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= 132 132 132 132 133 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3864 LenP2D= 13519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 9.81D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -499.698405500311 -499.764549770185 -0.066144269874 -499.903059673562 -0.138509903378 -499.912818872170 -0.009759198608 -499.916994321118 -0.004175448948 -499.917678073516 -0.000683752398 -499.917686162312 -0.000008088796 -499.917688000129 -0.000001837818 -499.917653977069 0.000034023060 -499.917654156664 -0.000000179595 -499.917654138917 0.000000017747 -499.917654205472 -0.000000066554 -499.917654207883 -0.000000002412 -499.917654207972 -0.000000000089 -499.917654207974 -0.000000000002 -499.917654208 15 4.982290580253e+02 -2.363967816429e+03 7.670918494967e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.15228659e-01 -1.52492070e-01 7.39861949e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.004820145 0.014192727 -0.026049002 -0.031243546 -0.001501917 0.003201118 -0.023231782 -0.012311986 0.002115694 0.010562131 0.008754907 -0.007100451 -0.001957935 -0.007338105 -0.003087221 0.008171362 -0.000768601 0.002554893 0.003919349 -0.016307766 0.007023330 0.001265618 0.015825965 -0.006190936 0.002884556 -0.007647507 0.003791942 0.005485191 0.006851739 -0.001695936 0.014646312 -0.000073470 0.005719815 0.008030304 0.000457746 0.007122973 0.010511341 0.007755316 -0.000914702 -0.004314733 -0.002660076 -0.003071433 0.004919074 -0.004917432 0.000845243 -0.005362208 0.000369639 0.003509901 -0.003079561 0.002699118 -0.004695307 -0.005555307 -0.004282081 -0.001237706 -0.004987921 0.003311237 -0.002897589 0.002281777 -0.005733153 0.002357920 0.003209005 0.005620561 -0.000430804 0.006116562 -0.000029201 0.002356550 0.002550554 -0.002267662 0.016771708 0.031243546 0.008482260 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -499.934421675017 -499.934445262584 -0.000023587567 -499.934445091352 0.000000171232 -499.934445579438 -0.000000488086 -499.934445593874 -0.000000014436 -499.934445605322 -0.000000011448 -499.934445605439 -0.000000000117 -499.934445605463 -0.000000000024 -499.934445605460 0.000000000003 -499.934445605 9 4.974237010466e+02 -2.336999067485e+03 7.541707697194e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788997 -18.769340 -9.965426 -9.964916 -9.949171 -9.908761 -9.907026 -9.906805 -9.901682 -9.900432 -9.889623 -0.964799 -0.934484 -0.773462 -0.718494 -0.676795 -0.660828 -0.624622 -0.569512 -0.545598 -0.522391 -0.485413 -0.453624 -0.439143 -0.427363 -0.408250 -0.389580 -0.386660 -0.374504 -0.366272 -0.346834 -0.333455 -0.327104 -0.318097 -0.311586 -0.283729 -0.277485 -0.275139 -0.229604 -0.226531 -0.192147 -0.038088 -0.025714 0.019497 0.062606 0.085222 0.097965 0.100882 0.115186 0.126003 0.132394 0.137930 0.142040 0.145276 0.159434 0.162606 0.177038 0.189029 0.195564 0.206183 0.209743 0.224925 0.234450 0.265632 0.268075 0.270753 0.278951 0.288392 0.310982 0.323619 0.336594 0.343764 0.355935 0.360411 0.368674 0.372342 0.379363 0.384516 0.397279 0.404528 0.412540 0.420198 0.425836 0.442616 0.463928 0.476659 0.492261 0.511041 0.550709 0.602347 0.617331 0.636646 0.645273 0.656668 0.673236 0.722180 0.754640 0.802487 0.835715 0.849815 0.876172 0.904905 0.920212 0.941272 0.948546 0.979065 0.991622 1.001538 1.032174 1.046142 1.103157 1.112959 1.130127 1.143730 1.170560 1.185892 1.236475 1.264911 1.294384 1.311420 1.489810 1.619956 1.810298 22.276665 22.466483 22.529250 22.554296 22.598490 22.624234 22.631784 22.671810 22.770167 41.464208 41.573883 29.116101 29.119226 15.959730 15.957418 15.958822 15.956127 15.956189 15.955221 15.954719 15.956265 15.956011 2.499613 2.561390 1.535943 1.623633 1.608064 1.719638 1.518955 1.583905 1.551685 1.483767 1.240497 1.507770 1.324849 1.258842 1.406245 1.341337 1.392404 1.218340 1.372261 1.191216 1.245000 1.250272 1.363808 1.487562 1.992163 1.851692 1.662768 2.217424 1.143695 1.711283 1.371912 1.583514 1.801754 1.754623 1.259685 1.547860 1.589579 1.350778 1.387203 1.174383 1.449198 1.169601 1.241377 1.308826 1.497837 1.456149 1.823152 1.399542 1.436742 1.105188 1.077320 1.328607 1.190519 1.490777 1.383238 1.608809 1.340176 1.601104 1.352507 1.427058 1.855700 1.368565 1.671266 1.743481 1.592622 1.702331 1.670974 1.900631 2.203670 2.215416 1.767080 1.800485 2.406134 1.755255 2.001769 1.865078 1.729979 2.187705 2.196345 3.100072 2.068270 2.453126 2.115874 2.251045 2.870429 2.746176 2.713053 2.780512 2.983044 2.798213 2.905743 3.006782 2.909645 2.850562 3.050425 2.916128 2.788027 2.801917 2.984494 2.633630 2.671420 2.668392 2.553190 2.756245 2.657374 2.666259 2.903095 2.721304 2.741910 2.934200 4.717708 5.411958 57.408894 57.413318 57.406267 57.406039 57.388162 57.386440 57.390381 57.396133 57.381322 105.852581 105.841156 4.974237010466D+02 PT1585.800S 2017-04-27T01:41:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O C C C C C C C C C H H H H H H H H H H H H -0.276828 -0.412737 -0.043907 -0.362467 -0.673976 0.355802 -0.380549 -0.391552 -0.211775 -0.194901 -0.254217 0.199178 0.207590 0.231265 0.218722 0.228706 0.228440 0.243603 0.253605 0.231973 0.234029 0.234058 0.335938 0.00000 -9.90876 -9.90703 -9.90680 -9.90168 -9.90043 -9.88962 -0.96480 -0.93448 -0.77346 -0.71849 -0.67680 -0.66083 -0.62462 -0.56951 -0.54560 -0.52239 -0.48541 -0.45362 -0.43914 -0.42736 -0.40825 -0.38958 -0.38666 -0.37450 -0.36627 -0.34683 -0.33346 -0.32710 -0.31810 -0.31159 -0.28373 -0.27749 -0.27514 -0.22960 -0.22653 -0.19215 -0.03809 -0.02571 0.01950 0.06261 0.08522 0.09797 0.10088 0.11519 0.12600 0.13239 0.13793 0.14204 0.14528 0.15943 0.16261 0.17704 0.18903 0.19556 0.20618 0.20974 0.22492 0.23445 0.26563 0.26808 0.27075 0.27895 0.28839 0.31098 0.32362 0.33659 0.34376 0.35594 0.36041 0.36867 0.37234 0.37936 0.38452 0.39728 0.40453 0.41254 0.42020 0.42584 0.44262 0.46393 0.47666 0.49226 0.51104 0.55071 0.60235 0.61733 0.63665 0.64527 0.65667 0.67324 0.72218 0.75464 0.80249 0.83572 0.84982 0.87617 0.90490 0.92021 0.94127 0.94855 0.97907 0.99162 1.00154 1.03217 1.04614 1.10316 1.11296 1.13013 1.14373 1.17056 1.18589 1.23648 1.26491 1.29438 1.31142 1.48981 1.61996 1.81030 22.27667 22.46648 22.52925 22.55430 22.59849 22.62423 22.63178 22.67181 22.77017 41.46421 41.57388 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78900 -18.76934 -9.96543 -9.96492 -9.94917 -9.90876 -9.90703 -9.90680 -9.90168 -9.90043 -9.88962 -0.96480 -0.93448 -0.77346 -0.71849 -0.67680 -0.66083 -0.62462 -0.56951 -0.54560 -0.52239 -0.48541 -0.45362 -0.43914 -0.42736 -0.40825 -0.38958 -0.38666 -0.37450 -0.36627 -0.34683 -0.33346 -0.32710 -0.31810 -0.31159 -0.28373 -0.27749 -0.27514 -0.22960 -0.22653 -0.19215 -0.03809 -0.02571 0.01950 0.06261 0.08522 0.09797 0.10088 0.11519 0.12600 0.13239 0.13793 0.14204 0.14528 0.15943 0.16261 0.17704 0.18903 0.19556 0.20618 0.20974 0.22492 0.23445 0.26563 0.26808 0.27075 0.27895 0.28839 0.31098 0.32362 0.33659 0.34376 0.35594 0.36041 0.36867 0.37234 0.37936 0.38452 0.39728 0.40453 0.41254 0.42020 0.42584 0.44262 0.46393 0.47666 0.49226 0.51104 0.55071 0.60235 0.61733 0.63665 0.64527 0.65667 0.67324 0.72218 0.75464 0.80249 0.83572 0.84982 0.87617 0.90490 0.92021 0.94127 0.94855 0.97907 0.99162 1.00154 1.03217 1.04614 1.10316 1.11296 1.13013 1.14373 1.17056 1.18589 1.23648 1.26491 1.29438 1.31142 1.48981 1.61996 1.81030 22.27667 22.46648 22.52925 22.55430 22.59849 22.62423 22.63178 22.67181 22.77017 41.46421 41.57388 0.58056 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12179 0.02055 0.01753 0.02185 0.00389 -0.03617 0.00403 -0.00347 -0.00959 0.02788 0.01316 0.00212 0.00938 0.00516 0.01649 0.01486 0.00282 0.00297 -0.00221 -0.02046 0.00077 -0.01289 -0.00656 0.01004 0.00561 -0.02268 0.02013 0.00617 0.00124 -0.00111 -0.00124 -0.00057 -0.03506 0.04829 -0.00025 -0.00998 0.00615 -0.00683 -0.01282 0.00335 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1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13233 0.85936 0.94137 0.91581 0.96395 1.19578 1.27038 0.17559 0.39801 0.44364 1.13237 0.85949 0.94835 0.90725 1.12641 1.28413 1.02101 0.42018 0.49853 0.23818 1.17450 0.81403 0.75097 0.53444 0.77693 0.84703 0.90572 0.02087 0.05247 0.11849 1.17442 0.81416 0.74367 0.63671 0.77717 0.87835 0.92528 0.07454 0.11983 0.23373 1.17422 0.81434 0.72575 0.68667 0.93264 0.88956 0.90022 0.21106 0.17350 0.17798 1.17448 0.81406 0.77899 0.28914 0.77268 0.90804 0.84490 -0.06999 -0.01444 0.11434 1.17432 0.81419 0.74782 0.51027 0.92674 0.87971 0.83049 0.08081 0.15959 0.23670 1.17435 0.81413 0.74983 0.54831 0.91152 0.89049 0.82477 0.04476 0.19922 0.23087 1.17443 0.81413 0.75516 0.53193 0.90917 0.88692 0.80333 -0.00917 0.15312 0.20829 1.17443 0.81417 0.75747 0.51316 0.92159 0.87841 0.79966 0.04386 0.09889 0.19265 1.17439 0.81421 0.75224 0.52736 0.93324 0.86801 0.81100 0.14427 0.05652 0.17855 0.51692 0.29706 0.51297 0.26938 0.51478 0.25717 0.51110 0.25558 0.50472 0.25632 0.50721 0.26409 0.51672 0.24723 0.51202 0.23865 0.51627 0.26093 0.51603 0.25688 0.51576 0.25644 0.49061 0.17132 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O C C C C C C C C C H H H H H H H H H H H H -0.296225 -0.435907 0.004548 -0.377861 -0.685942 0.387796 -0.360641 -0.388240 -0.227291 -0.194286 -0.259780 0.186021 0.217650 0.228050 0.233320 0.238956 0.228700 0.236047 0.249335 0.222794 0.227090 0.227797 0.338069 0.00000 2.77877697e-01 -2.85358790e-01 6.00853748e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7063 -0.7253 1.5272 1.8323 -70.8939 -63.4942 -62.5217 0.5118 -4.1296 -3.4422 -5.2573 2.1424 3.1149 0.5118 -4.1296 -3.4422 105.3890 -0.8602 -3.5260 7.9878 0.8630 3.6878 -18.8787 -0.3024 -4.0299 -8.4859 -2746.8114 -394.3277 -214.8003 4.7479 36.7413 -5.4999 16.0154 18.4867 29.7666 -463.5542 -391.9633 -98.6948 -21.2850 18.4027 -2.9205 0 -499.9344456 6.19E-9 5.892E-5 -3.9086655,1.5928088,2.3158567,0.3805028,-3.0702216,-2.5592088 C01 [X(C9H12O2)] 0.2778777 -0.2853588 0.6008537 @ 0.000068773 -0.000100036 0.000100469 -0.000064486 0.000063949 -0.000058834 0.000162124 0.000106123 -0.000062037 -0.000025096 -0.000037301 0.000001395 -0.000024350 -0.000098534 -0.000050257 -0.000295839 0.000001274 -0.000022692 0.000013044 -0.000009603 0.000000273 0.000130600 0.000041148 -0.000020593 0.000065774 0.000034217 -0.000017715 -0.000076607 0.000039549 -0.000020571 0.000025083 -0.000080581 0.000041433 0.000025739 -0.000000068 0.000045922 -0.000000517 0.000039032 0.000003675 -0.000005312 -0.000015758 -0.000023685 -0.000003446 -0.000015428 -0.000009445 -0.000005841 0.000035805 0.000038700 0.000006004 0.000019753 -0.000007945 -0.000003569 0.000002307 0.000018207 -0.000021950 0.000012586 -0.000007762 -0.000016826 -0.000016216 0.000015488 0.000004857 0.000012027 -0.000010834 0.000009171 0.000005986 -0.000007794 0.000032669 -0.000040230 0.000054601 140.0951 AuxInfo=1/0/N:5,11,9,10,7,8,4,3,6,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:23OOCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2s3;s3;s1;s6;s6;s7;s8;s9s10;s3;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000020129 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:5,11,9,10,7,8,4,3,6,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:23OOCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2s3;s3;s1;s6;s6;s7;s8;s9s10;s3;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26247.inp" -scrdir="/scratch/" chk=000020129-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 000020129 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000447 0.000089 0.015143 0.005824 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.690300e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 585.4701514243 134 312 134 41 41 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:5,11,9,10,7,8,4,3,6,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:23OOCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2s3;s3;s1;s6;s6;s7;s8;s9s10;s3;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.714529 0.000000 1.483942 2.487249 0.000000 2.384014 1.469931 1.543620 0.000000 2.492463 3.052418 1.533822 2.559673 0.000000 1.406278 4.911960 2.498950 3.696819 3.222999 0.000000 2.505148 5.318416 2.956828 4.388716 3.413533 1.418072 0.000000 2.380367 6.069489 3.758447 4.721746 4.452694 1.417871 2.457438 0.000000 3.768264 6.718338 4.370124 5.782082 4.730081 2.444591 1.414819 2.821795 0.000000 3.685957 7.320181 4.942042 6.034273 5.519206 2.446267 2.831060 1.408604 2.439857 0.000000 4.237411 7.609555 5.199151 6.490945 5.644668 2.835086 2.459743 2.453664 1.411919 1.416808 0.000000 2.125205 2.721674 1.112126 2.172595 2.193801 2.683332 2.691110 4.040962 4.049936 5.041274 5.055737 0.000000 2.528475 2.147303 2.178352 1.108212 3.503322 3.752528 4.557955 4.598408 5.869220 5.898327 6.448786 2.535758 0.000000 2.696912 2.053980 2.183381 1.101766 2.749256 4.094422 4.971724 4.940803 6.344874 6.317511 6.928061 3.089627 1.797947 0.000000 2.844538 4.026400 2.201602 3.527678 1.103036 3.076977 2.895085 4.306068 4.050758 5.145733 5.051506 2.527772 4.357167 3.795952 0.000000 3.435288 2.678490 2.167783 2.761686 1.104683 4.230602 4.272909 5.512232 5.580991 6.568902 6.608771 2.571532 3.807298 2.994929 1.796968 0.000000 2.687328 3.492588 2.170596 2.834874 1.104454 3.533569 4.020997 4.520183 5.272616 5.656684 5.984873 3.101044 3.784548 2.578564 1.788727 1.790554 0.000000 2.802951 4.796446 2.663708 4.137086 2.961430 2.196277 1.093918 3.457298 2.171139 3.924801 3.442410 2.146541 4.456330 4.832627 2.392449 3.610662 3.802498 0.000000 2.552669 6.130537 4.035553 4.691690 4.786667 2.166257 3.438631 1.094442 3.916003 2.189790 3.454306 4.515018 4.476711 4.722481 4.845381 5.840047 4.653763 4.350852 0.000000 4.666267 7.250497 5.026853 6.479831 5.252547 3.434026 2.170192 3.917810 1.096036 3.435993 2.177433 4.546888 6.622377 7.115939 4.451191 5.971143 5.906465 2.482876 5.011960 0.000000 4.547609 8.222930 5.895425 6.877047 6.481057 3.436041 3.926831 2.167733 3.435651 1.095790 2.182696 6.060037 6.667688 7.072541 6.144927 7.552719 6.509624 5.020587 2.518795 4.346093 0.000000 5.331945 8.674708 6.273736 7.578135 6.667421 3.929998 3.451225 3.445948 2.180847 2.185601 1.094912 6.078742 7.517538 8.022689 6.001156 7.611073 7.009246 4.343106 4.362953 2.513316 2.520257 0.000000 4.019793 0.990257 2.779163 2.025046 3.536584 5.060284 5.294412 6.266651 6.641187 7.431665 7.603299 2.607595 2.360127 2.878812 4.358941 3.150284 4.185318 4.690885 6.430644 7.085055 8.366957 8.634054 0.000000 C9H12O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:5,11,9,10,7,8,4,3,6,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:23OOCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2s3;s3;s1;s6;s6;s7;s8;s9s10;s3;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.9570115 0.5103298 0.4727353 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= 4095 NPrTT= 20770 LenC2= 3864 LenP2D= 13519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 9.81D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -499.730287848399 -499.784361967014 -0.054074118616 -499.912904007806 -0.128542040792 -499.927003427676 -0.014099419869 -499.933384902970 -0.006381475295 -499.934487984053 -0.001103081082 -499.934502463809 -0.000014479757 -499.934507000765 -0.000004536956 -499.934458736760 0.000048264005 -499.934458758037 -0.000000021277 -499.934458861903 -0.000000103865 -499.934458907031 -0.000000045128 -499.934458909814 -0.000000002783 -499.934458909891 -0.000000000077 -499.934458909902 -0.000000000011 -499.934458909905 -0.000000000003 -499.934458910 16 4.974236696952e+02 -2.336999062272e+03 7.541707822426e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 402653184 MDV= 361668354 LenX= 361668354 LenY= 361649957 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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=42147478. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.30D-15 1.39D-09 XBig12= 2.31D+02 1.02D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.30D-15 1.39D-09 XBig12= 6.28D+01 1.43D+00. 69 vectors produced by pass 2 Test12= 5.30D-15 1.39D-09 XBig12= 2.61D-01 7.67D-02. 69 vectors produced by pass 3 Test12= 5.30D-15 1.39D-09 XBig12= 4.10D-05 6.48D-04. 37 vectors produced by pass 4 Test12= 5.30D-15 1.39D-09 XBig12= 9.44D-09 1.14D-05. 3 vectors produced by pass 5 Test12= 5.30D-15 1.39D-09 XBig12= 1.55D-12 1.75D-07. 1 vectors produced by pass 6 Test12= 5.30D-15 1.39D-09 XBig12= 5.73D-16 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 317 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.875 -1.740 99.194 -2.555 -8.552 63.511 239.412 0.681 196.891 -6.289 -28.004 97.406 (Enter /mnt/data/applications/G09/g09/l716.exe) PT674.100S 2017-04-27T01:44:37.000+02:00 -18.78900 -18.76934 -9.96543 -9.96492 -9.94917 -9.90876 -9.90702 -9.90681 -9.90168 -9.90043 -9.88963 -0.96480 -0.93448 -0.77347 -0.71850 -0.67679 -0.66083 -0.62462 -0.56951 -0.54560 -0.52239 -0.48542 -0.45362 -0.43914 -0.42737 -0.40825 -0.38958 -0.38666 -0.37450 -0.36627 -0.34683 -0.33346 -0.32710 -0.31810 -0.31159 -0.28373 -0.27748 -0.27514 -0.22960 -0.22653 -0.19215 -0.03809 -0.02571 0.01950 0.06260 0.08522 0.09797 0.10089 0.11519 0.12600 0.13239 0.13792 0.14204 0.14527 0.15943 0.16261 0.17704 0.18903 0.19556 0.20618 0.20975 0.22493 0.23445 0.26563 0.26810 0.27075 0.27897 0.28842 0.31097 0.32357 0.33660 0.34375 0.35594 0.36041 0.36866 0.37233 0.37937 0.38457 0.39728 0.40451 0.41253 0.42018 0.42587 0.44260 0.46391 0.47665 0.49226 0.51103 0.55069 0.60233 0.61732 0.63659 0.64527 0.65662 0.67324 0.72218 0.75464 0.80249 0.83571 0.84983 0.87617 0.90490 0.92021 0.94127 0.94855 0.97908 0.99160 1.00154 1.03219 1.04613 1.10316 1.11298 1.13013 1.14373 1.17055 1.18589 1.23649 1.26492 1.29440 1.31140 1.48980 1.61996 1.81028 22.27667 22.46648 22.52925 22.55429 22.59849 22.62423 22.63178 22.67181 22.77017 41.46422 41.57388 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O C C C C C C C C C H H H H H H H H H H H H -0.296231 -0.435921 0.004615 -0.377771 -0.686143 0.387848 -0.360616 -0.388313 -0.227330 -0.194263 -0.259811 0.185997 0.217635 0.228040 0.233345 0.239013 0.228749 0.236027 0.249355 0.222813 0.227089 0.227809 0.338065 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.296231 -0.097856 0.190612 0.067903 0.014963 0.387848 -0.124589 -0.138958 -0.004517 0.032826 -0.032002 0.00000 2.38504384e-01 4.67400421e-01 -4.94393802e-01 1.42874801e+02 -1.73971977e+00 9.91940692e+01 -2.55485421e+00 -8.55205234e+00 6.35105251e+01 -13.9347 -3.6332 -0.0004 0.0006 0.0009 6.3416 44.6245 73.5680 99.9127 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.5990 73.5345 99.9012 137.1388 206.8712 217.4701 245.2982 297.1802 310.1179 344.6894 412.3045 443.1971 500.3297 523.8251 573.7033 610.6121 693.3335 756.5716 769.3285 823.2237 853.5173 888.7508 912.1803 927.2376 960.0743 981.3382 982.4464 983.8657 1020.9203 1053.6028 1071.7656 1083.6057 1143.7670 1166.8070 1177.6943 1213.1177 1217.0689 1295.8572 1312.1271 1325.9455 1349.3678 1369.1421 1385.4046 1387.6745 1442.7273 1464.8241 1467.5657 1474.8717 1481.2030 1590.3027 1610.4706 2952.1985 2992.8963 2994.9790 3092.8986 3096.5421 3099.7736 3127.7065 3136.6639 3155.3339 3163.7713 3172.9480 3566.8808 5.0558 3.6685 2.7848 3.4780 1.1602 4.0936 2.6315 1.1948 6.0101 3.1241 2.9452 2.2682 2.9336 3.7576 6.9174 6.3092 2.0574 1.6580 4.6180 1.2559 2.9294 1.4537 1.3164 2.8213 1.3599 1.3602 4.7345 4.0191 2.0791 2.1722 1.2993 1.5209 2.0491 1.0862 1.2116 2.1715 2.1853 1.1750 1.3467 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