Gaussian 09 GINC-KIMIK2026 CBGUSER 000167541 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:12,10,11,5,6,7,8,3,4,9,2,1/E:(4,5)(6,7)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:20OO1C3C3C3C3C3C3C3CC2C2HHHHHHHH/rB:;;s1;s3;s3;s4s5;s4s6;s2s3;s1;s9;s11;s5;s6;s7;s8;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10221.inp" -scrdir="/scratch/" chk=000167541.chk nprocshared=4 mem=7GB #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 000167541 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 3 3 4 4 5 5 6 6 7 8 9 10 10 10 11 12 4 10 9 5 6 9 7 8 7 13 8 14 15 16 11 17 18 19 12 20 1.361 1.427 1.2389 1.3949 1.3949 1.4545 1.3948 1.3947 1.3949 1.0857 1.3949 1.0869 1.0848 1.0866 1.459 1.0953 1.0953 1.095 1.2009 1.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 6 1 1 7 3 3 7 3 3 8 4 4 5 4 4 6 2 2 3 1 1 1 17 17 18 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 6 9 9 7 8 8 7 13 13 8 14 14 5 15 15 6 16 16 3 11 11 17 18 19 18 19 19 117.0682 119.9998 119.966 120.0342 120.0135 119.9836 120.0028 119.9949 122.5365 117.4686 119.9971 121.2516 118.7513 120.0042 123.8051 116.1907 120.0012 120.3286 119.6702 123.2711 116.6359 120.0929 111.5544 111.5581 107.1671 112.2753 106.9692 106.9614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 9 11 9 11 11 12 11 12 12 20 12 20 13 15 13 15 -1 -1 -2 -2 179.9244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9623 179.9978 179.9951 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 10 10 4 4 4 6 6 9 9 5 5 9 9 5 5 6 6 1 1 8 8 1 1 7 7 3 3 13 13 3 3 14 14 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 4 4 10 10 10 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 7 7 7 7 8 8 8 8 7 8 17 18 19 7 13 7 13 8 14 8 14 2 11 2 11 5 15 5 15 6 16 6 16 4 15 4 15 4 16 4 16 -0.0002 -179.9079 63.2137 -63.2472 179.9869 0.0142 -179.9878 179.9686 -0.0335 -0.0047 179.9826 -179.959 0.0283 -179.9222 0.0084 0.0321 179.9627 -179.903 0.0746 0.0047 179.9824 179.9125 -0.0673 0.0047 -179.975 -0.0142 -179.9935 179.9877 0.0084 -0.0047 179.9752 -179.9924 -0.0125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 20376 LenC2= 3644 LenP2D= 12958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.34D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01335 0.01368 0.01910 0.02154 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02167 0.02208 0.03066 0.03330 0.06065 0.07577 0.08572 0.09727 0.10730 0.12246 0.14262 0.15999 0.16000 0.16001 0.16062 0.16218 0.21803 0.22684 0.22892 0.24310 0.24886 0.24972 0.25179 0.29799 0.33607 0.34209 0.34259 0.35115 0.35180 0.35248 0.35310 0.36634 0.36787 0.37827 0.38061 0.42152 0.43128 0.45722 0.46128 0.46733 0.47785 0.55078 0.85377 1.01046 RFO step: Lambda=-1.17169334D-07. 1 2 0.00052382 0.00000023 0.00000047 0.00000043 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 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 2.63487 2.77429 2.40738 2.68158 2.69476 2.80931 2.68379 2.68949 2.66160 2.07057 2.64301 2.06918 2.06676 2.06706 2.76718 2.09122 2.09122 2.07740 2.33428 2.03279 2.06181 2.07687 2.13242 2.07389 2.17370 2.00862 2.10087 2.11171 2.08370 2.08778 2.10580 2.06426 2.11313 2.08069 2.11405 2.08845 2.09045 2.06706 2.12568 2.13955 2.08604 2.05759 1.93989 1.93989 1.83231 1.91758 1.91626 1.91626 3.21448 3.15418 3.14167 3.14303 0.00004 -3.14156 1.07077 -1.07089 3.14153 0.00001 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14143 -0.00015 0.00016 3.14143 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00001 0.00000 3.14159 -0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00007 0.00004 -0.00005 -0.00006 -0.00003 -0.00006 -0.00008 -0.00002 -0.00005 0.00000 -0.00006 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00008 0.00000 -0.00014 0.00001 -0.00002 0.00001 -0.00005 0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00006 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 -0.00010 -0.00003 -0.00009 -0.00008 -0.00004 -0.00014 -0.00001 -0.00009 -0.00002 -0.00006 -0.00004 -0.00015 -0.00001 -0.00001 -0.00009 -0.00013 -0.00003 -0.00009 0.00003 0.00001 -0.00004 -0.00008 0.00003 0.00005 -0.00001 -0.00012 0.00013 -0.00001 -0.00011 0.00012 -0.00001 -0.00014 0.00014 -0.00005 -0.00007 0.00012 -0.00006 0.00000 0.00005 0.00001 0.00000 0.00003 -0.00014 0.00006 0.00006 -0.00017 0.00028 -0.00006 -0.00133 0.00000 0.00000 -0.00009 0.00008 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00015 -0.00015 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00014 0.00000 -0.00003 -0.00002 -0.00005 -0.00008 0.00001 0.00005 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00008 -0.00003 -0.00003 0.00003 0.00005 0.00002 -0.00032 0.00001 -0.00006 0.00005 -0.00004 0.00002 0.00002 0.00000 0.00013 -0.00014 -0.00002 0.00013 -0.00011 -0.00003 0.00015 -0.00012 0.00001 0.00007 -0.00008 0.00005 0.00005 -0.00010 -0.00009 -0.00009 -0.00001 0.00015 0.00002 0.00002 0.00005 0.00025 -0.00001 -0.00009 -0.00002 -0.00002 0.00005 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00017 -0.00005 -0.00013 -0.00005 -0.00013 -0.00016 -0.00003 -0.00009 -0.00001 -0.00012 -0.00002 -0.00002 -0.00003 -0.00007 -0.00004 -0.00004 -0.00006 -0.00008 -0.00001 -0.00041 0.00004 -0.00005 0.00001 -0.00012 0.00006 0.00006 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00004 0.00000 0.00004 -0.00001 0.00005 -0.00005 -0.00009 -0.00009 0.00001 0.00001 0.00008 0.00008 -0.00012 0.00053 -0.00007 -0.00142 -0.00002 -0.00001 -0.00004 0.00007 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00015 -0.00016 0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.63481 2.77446 2.40733 2.68144 2.69471 2.80918 2.68363 2.68945 2.66151 2.07056 2.64290 2.06916 2.06673 2.06702 2.76710 2.09118 2.09118 2.07734 2.33420 2.03278 2.06140 2.07692 2.13237 2.07390 2.17359 2.00867 2.10093 2.11170 2.08371 2.08777 2.10576 2.06428 2.11314 2.08065 2.11406 2.08847 2.09041 2.06706 2.12572 2.13955 2.08610 2.05754 1.93981 1.93980 1.83232 1.91759 1.91634 1.91634 3.21436 3.15471 3.14159 3.14161 0.00003 -3.14157 1.07073 -1.07082 3.14155 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14159 -0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000029 0.002132 0.000524 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.241366e-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 3 3 3 4 4 5 5 6 6 7 8 9 10 10 10 11 12 4 10 9 5 6 9 7 8 7 13 8 14 15 16 11 17 18 19 12 20 1.3943 1.4681 1.2739 1.419 1.426 1.4866 1.4202 1.4232 1.4085 1.0957 1.3986 1.095 1.0937 1.0938 1.4643 1.1066 1.1066 1.0993 1.2352 1.0757 -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 = 0.0|-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 = -0.0001|-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 4 5 5 6 1 1 7 3 3 7 3 3 8 4 4 5 4 4 6 2 2 3 1 1 1 17 17 18 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 6 9 9 7 8 8 7 13 13 8 14 14 5 15 15 6 16 16 3 11 11 17 18 19 18 19 19 118.1331 118.9961 122.1786 118.8254 124.5441 115.0852 120.3707 120.9918 119.3869 119.6212 120.6532 118.2733 121.0735 119.2145 121.126 119.6595 119.7737 118.4336 121.7927 122.5874 119.5215 117.8911 111.1477 111.1476 104.9836 109.869 109.7936 109.7936 -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 = 0.0|-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 A29 A30 A31 9 11 9 11 12 11 12 20 12 13 15 13 -1 -1 -2 184.1761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.7212 180.0043 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 10 10 4 4 4 6 6 9 9 5 5 9 9 5 5 6 6 1 1 8 8 1 1 7 7 3 3 13 13 3 3 14 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 4 4 10 10 10 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 7 7 7 7 8 8 8 7 8 17 18 19 7 13 7 13 8 14 8 14 2 11 2 11 5 15 5 15 6 16 6 16 4 15 4 15 4 16 4 0.0026 -179.9979 61.3505 -61.3577 179.9964 0.0003 180.0 180.0001 -0.0003 -0.0001 -180.0001 -179.9999 0.0001 -179.9904 -0.0089 0.0093 179.9909 179.9998 -0.0002 0.0003 -179.9997 -179.9997 0.0004 -0.0002 179.9999 -0.0004 179.9996 179.9999 -0.0001 0.0001 180.0 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,10,11,5,6,7,8,3,4,9,2,1/E:(4,5)(6,7)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:20OO1C3C3C3C3C3C3C3CC2C2HHHHHHHH/rB:;;s1;s3;s3;s4s5;s4s6;s2s3;s1;s9;s11;s5;s6;s7;s8;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;; 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-0.00006 0.00000 -0.00206 0.00004 0.00001 -0.00006 0.00376 0.00231 0.00014 0.00010 0.00010 0.00074 -0.00203 -0.00808 -0.00228 -0.00401 0.00701 -0.00218 0.00548 -0.00226 0.00404 -0.01486 0.01610 0.09173 0.11073 0.03224 0.00000 0.00397 0.00130 0.00000 0.01447 -0.02539 0.00190 0.00001 -0.00955 -0.00003 -0.00979 -0.00395 -0.00001 0.00000 0.00004 0.03192 -0.00003 0.00001 -0.00010 0.01185 -0.01531 0.00022 -0.01828 -0.37886 -0.52825 0.00390 -0.71342 0.23683 -0.22863 0.34638 -0.53619 -0.00135 -0.96215 -0.73736 -0.62187 0.00180 -0.23999 0.00121 -0.26596 -0.14279 -0.00613 0.87487 -0.53380 -1.03382 -0.00019 0.24088 0.00038 0.14512 0.18843 0.54823 0.98629 -0.53846 -0.00495 -0.00183 0.15905 0.42441 0.00113 -0.37611 0.52006 -1.83388 -0.75648 0.00987 -0.00142 -1.52241 0.59370 -0.74956 -0.84024 -0.58820 0.87539 -0.44139 -0.31614 -0.74815 0.00913 0.84658 0.00506 0.20713 -0.96865 1.83048 0.38965 -0.27546 -1.03039 1.12991 -0.23361 -0.31941 0.86763 0.15890 -0.00397 0.55615 -0.62848 0.67146 0.44270 0.39937 1.20388 -2.97431 -1.13228 -0.00970 0.26819 0.03835 -0.06485 -0.06611 0.01137 -0.10031 -0.03803 0.12130 0.06660 0.00696 -0.11697 -0.03628 0.00074 -0.00255 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13222 0.85945 0.94144 0.88025 1.05271 1.11860 1.29838 0.21741 0.25897 0.46443 1.13251 0.85916 0.97698 0.85664 1.28835 1.13452 0.95617 0.38646 0.26412 0.34374 1.17425 0.81383 0.75695 0.39570 0.91079 0.93379 0.81507 -0.09288 -0.29195 0.23518 1.17442 0.81396 0.78350 0.25890 0.78010 0.98151 0.79993 -0.01420 -0.11954 0.18569 1.17437 0.81387 0.75356 0.57687 0.93839 0.95148 0.73340 0.10651 0.11368 0.21946 1.17437 0.81399 0.75526 0.55082 0.92958 0.96184 0.73229 0.07482 0.16320 0.21062 1.17426 0.81408 0.74758 0.50942 0.93174 0.93191 0.80385 0.03633 0.13519 0.28593 1.17430 0.81408 0.74885 0.53823 0.93588 0.92769 0.78750 0.06649 0.11198 0.24264 1.17449 0.81375 0.79364 0.31889 0.94216 0.86814 0.72498 0.08409 0.11266 0.18004 1.17427 0.81430 0.74892 0.68228 0.94038 0.75357 0.97587 0.21691 0.07915 0.18058 1.17453 0.81366 0.76947 0.24569 0.85835 0.91086 0.80499 0.07759 0.01069 0.17609 1.17454 0.81397 0.75028 0.55006 0.87381 0.94134 0.75200 0.19876 0.18454 0.20551 0.51723 0.22897 0.51332 0.20371 0.51937 0.22429 0.51427 0.22520 0.51593 0.25548 0.51596 0.25545 0.51561 0.22856 0.50218 0.21486 3.7886 4.3421 -0.0007 5.7626 -66.8252 -60.9859 -71.4150 -4.4206 0.0170 0.0065 -0.4165 5.4228 -5.0063 -4.4206 0.0170 0.0065 30.0250 3.8870 0.0009 -0.4509 73.0146 0.0044 -5.3117 -3.8490 -0.0064 -0.0121 -2437.9723 -564.5631 -80.6504 -71.7590 0.2253 -94.5657 -0.0056 -0.0298 0.0017 -447.9069 -459.5288 -126.0141 0.1155 0.0125 6.4396 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,10,11,5,6,7,8,3,4,9,2,1/E:(4,5)(6,7)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:20OO1C3C3C3C3C3C3C3CC2C2HHHHHHHH/rB:;;s1;s3;s3;s4s5;s4s6;s2s3;s1;s9;s11;s5;s6;s7;s8;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.443396 0.000000 4.223352 2.423420 0.000000 1.394312 5.101278 2.832404 0.000000 3.748842 3.707957 1.419029 2.439944 0.000000 3.670492 2.865689 1.426007 2.441023 2.451318 0.000000 2.491341 4.883386 2.460825 1.420200 1.408457 2.835802 0.000000 2.377453 4.263901 2.454249 1.423215 2.827209 1.398622 2.467057 0.000000 5.708201 1.273932 1.486625 4.318624 2.543744 2.507543 3.833986 3.799204 0.000000 1.468093 7.506782 5.143083 2.455563 4.301832 4.894589 2.894553 3.729730 6.609077 0.000000 6.569806 2.367607 2.528041 5.188627 2.928828 3.826805 4.337226 4.982091 1.464327 7.230221 0.000000 7.501932 3.476585 3.670792 6.155503 3.760118 5.024486 5.126405 6.111397 2.697793 7.997442 1.235246 0.000000 4.652145 4.034442 2.177181 3.433884 1.095698 3.443880 2.170218 3.922889 2.765123 4.963671 2.558227 3.066515 0.000000 4.552494 2.516375 2.170636 3.443012 3.434304 1.094962 3.930482 2.176224 2.682818 5.867129 4.137511 5.372577 4.335524 0.000000 2.784280 5.841556 3.446651 2.195203 2.168965 3.929449 1.093681 3.464265 4.710680 2.592238 4.963904 5.556847 2.491224 5.024045 0.000000 2.552971 4.944510 3.457003 2.168988 3.920611 2.182807 3.445359 1.093840 4.688911 4.019098 5.964440 7.127622 5.016306 2.540074 4.353404 0.000000 2.133580 7.580459 5.199693 2.781138 4.230695 5.129684 2.883440 4.101882 6.612863 1.106626 7.106389 7.789129 4.761109 6.138954 2.390063 4.518861 0.000000 2.133579 7.580579 5.199768 2.781186 4.230770 5.129749 2.883504 4.101932 6.612942 1.106626 7.106523 7.789321 4.761184 6.139018 2.390113 4.518896 1.811537 0.000000 2.048975 8.426527 6.115692 3.325353 5.364717 5.706097 3.964325 4.425631 7.596588 1.099310 8.287350 9.082702 6.058509 6.601282 3.686581 4.471710 1.804720 1.804721 0.000000 8.385162 4.492430 4.707446 7.072623 4.640261 6.082054 5.947009 7.127724 3.772453 8.762373 2.310905 1.075705 3.800862 6.448278 6.238631 8.161416 8.495604 8.496106 9.858537 0.000000 2.3813555 0.4748956 0.3969655 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 20376 LenC2= 3632 LenP2D= 12842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.31D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -535.328175403679 -535.317976077678 0.010199326001 -535.432712541225 -0.114736463547 -535.458279269034 -0.025566727810 -535.508442245585 -0.050162976550 -535.514418732344 -0.005976486759 -535.515481564093 -0.001062831749 -535.515539353346 -0.000057789253 -535.515556613704 -0.000017260358 -535.515671550549 -0.000114936845 -535.515671330199 0.000000220350 -535.515671645173 -0.000000314974 -535.515671654160 -0.000000008986 -535.515671671718 -0.000000017558 -535.515671672893 -0.000000001174 -535.515671672982 -0.000000000089 -535.515671672994 -0.000000000012 -535.515671673 17 5.337216436397e+02 -2.473490310081e+03 7.921269015999e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.49054615e+00 1.70833215e+00 -2.56760426e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.019014199 -0.025342577 -0.000039544 -0.020879159 -0.048361584 0.000015579 -0.012626434 0.010006882 -0.000006148 -0.000947173 0.013031129 0.000117009 0.011015520 0.010232460 -0.000060167 0.014122054 -0.014042800 -0.000022477 -0.017190746 0.017958164 -0.000027608 -0.001741939 -0.019423547 -0.000019394 -0.006695765 0.026016534 0.000084354 0.020231140 0.009625182 0.000043073 0.043303544 -0.042958900 -0.000069069 -0.034494427 0.050795977 0.000007457 -0.007743192 0.002063179 0.000000270 -0.006111866 -0.002494544 0.000003910 0.006138445 0.002315740 -0.000002840 0.005253942 -0.002658363 -0.000000046 -0.004743052 0.006312131 0.003710691 -0.004742186 0.006338147 -0.003752519 0.004165987 -0.004798258 0.000011091 -0.005328892 0.005385051 0.000006378 0.050795977 0.015801058 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -535.529589470937 -535.529602349385 -0.000012878448 -535.529601709549 0.000000639836 -535.529602520145 -0.000000810596 -535.529602529822 -0.000000009677 -535.529602545690 -0.000000015867 -535.529602546680 -0.000000000991 -535.529602546962 -0.000000000282 -535.529602546972 -0.000000000010 -535.529602546990 -0.000000000018 -535.529602547 10 5.328653546875e+02 -2.449815077151e+03 7.808628250767e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814155 -18.757344 -10.006793 -9.987665 -9.966550 -9.931492 -9.929759 -9.929081 -9.925445 -9.925166 -9.921494 -9.919246 -0.990303 -0.949754 -0.794843 -0.721715 -0.699349 -0.696458 -0.658260 -0.600690 -0.571721 -0.543465 -0.501962 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6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13234 0.85935 0.94694 0.89973 1.01469 1.11663 1.29694 0.21557 0.29710 0.47373 1.13258 0.85910 0.98046 0.87095 1.29239 1.09592 0.96124 0.40578 0.26285 0.35321 1.17433 0.81391 0.75307 0.44703 0.89436 0.91831 0.80363 -0.08811 -0.26510 0.24366 1.17451 0.81400 0.78165 0.31839 0.76287 0.96685 0.78597 -0.02681 -0.10361 0.19684 1.17441 0.81393 0.75349 0.58585 0.92760 0.94157 0.73136 0.07656 0.10412 0.22375 1.17441 0.81402 0.75562 0.56066 0.92512 0.95245 0.72506 0.06522 0.15776 0.21486 1.17431 0.81413 0.74633 0.52414 0.91720 0.92039 0.80356 0.03190 0.12580 0.28479 1.17434 0.81409 0.74981 0.55456 0.93253 0.91609 0.77996 0.07127 0.10735 0.24392 1.17455 0.81382 0.78934 0.34964 0.92710 0.85698 0.71583 0.08250 0.09495 0.18808 1.17435 0.81431 0.74904 0.69053 0.90456 0.76276 0.96801 0.19334 0.09519 0.18512 1.17456 0.81375 0.76881 0.28777 0.85686 0.88975 0.79694 0.06406 0.02638 0.18676 1.17458 0.81403 0.75443 0.56184 0.86830 0.92132 0.74013 0.19297 0.18800 0.20961 0.51238 0.24037 0.50935 0.21138 0.51487 0.23973 0.51051 0.23112 0.51120 0.26177 0.51120 0.26177 0.51234 0.23633 0.49636 0.22096 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C C C H H H H H H H H -0.253013 -0.214480 0.304915 0.329323 -0.332626 -0.345182 -0.342545 -0.343912 0.007219 -0.537210 0.134364 -0.425218 0.247247 0.279274 0.245402 0.258365 0.227032 0.227034 0.251329 0.282682 0.00000 1.50402966e+00 1.78505130e+00 8.44570610e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8229 4.5371 0.0021 5.9330 -63.2489 -62.1217 -72.1691 -5.1090 -0.0044 0.0036 2.5977 3.7249 -6.3226 -5.1090 -0.0044 0.0036 36.4029 3.0950 -0.0198 1.2096 79.1861 0.0395 -3.9761 -4.4587 0.0081 -0.0042 -2457.1362 -575.5761 -82.2325 -110.4764 -0.3999 -97.6173 0.0163 -0.3415 0.0137 -469.5476 -489.4211 -126.4900 0.0849 -0.1393 5.0686 0 -535.5296025 4.743E-9 2.71E-5 1.9313225,2.7693409,-4.7006634,-3.7983979,-0.0032554,0.0026613 C01 [X(C10H8O2)] 1.5040297 1.7850513 0.0008446 @ -0.000046735 -0.000070676 0.000000990 0.000032188 0.000038894 -0.000011301 0.000007876 0.000021419 -0.000008410 -0.000018608 0.000054334 -0.000000895 0.000001822 -0.000052689 -0.000001870 0.000018612 0.000028538 -0.000001117 0.000025589 -0.000047636 0.000001013 -0.000029670 0.000004870 0.000000466 0.000000440 -0.000029072 0.000021888 0.000011934 0.000072710 -0.000000425 -0.000031509 0.000045288 -0.000019906 0.000065792 -0.000049222 0.000053593 0.000006259 -0.000000399 -0.000000248 0.000012823 0.000000028 0.000000172 -0.000002253 -0.000001946 0.000000141 -0.000008877 0.000009214 -0.000000012 -0.000008288 -0.000007266 -0.000010670 -0.000008338 -0.000007254 0.000010832 -0.000018806 0.000006042 -0.000000152 -0.000010249 -0.000015178 -0.000034090 152.1058 AuxInfo=1/0/N:12,10,11,5,6,7,8,3,4,9,2,1/E:(4,5)(6,7)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:20OO1C3C3C3C3C3C3C3CC2C2HHHHHHHH/rB:;;s1;s3;s3;s4s5;s4s6;s2s3;s1;s9;s11;s5;s6;s7;s8;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000167541 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H8O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,10,11,5,6,7,8,3,4,9,2,1/E:(4,5)(6,7)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:20OO1C3C3C3C3C3C3C3CC2C2HHHHHHHH/rB:;;s1;s3;s3;s4s5;s4s6;s2s3;s1;s9;s11;s5;s6;s7;s8;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10831.inp" -scrdir="/scratch/" chk=000167541-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 000167541 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000037 0.002263 0.000494 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.641210e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 600.5573216363 136 320 136 42 42 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,10,11,5,6,7,8,3,4,9,2,1/E:(4,5)(6,7)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:20OO1C3C3C3C3C3C3C3CC2C2HHHHHHHH/rB:;;s1;s3;s3;s4s5;s4s6;s2s3;s1;s9;s11;s5;s6;s7;s8;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.443395 0.000000 4.223352 2.423420 0.000000 1.394311 5.101277 2.832404 0.000000 3.748842 3.707956 1.419028 2.439944 0.000000 3.670492 2.865688 1.426006 2.441022 2.451318 0.000000 2.491341 4.883386 2.460825 1.420200 1.408457 2.835802 0.000000 2.377452 4.263901 2.454249 1.423215 2.827209 1.398623 2.467057 0.000000 5.708200 1.273932 1.486625 4.318623 2.543743 2.507543 3.833985 3.799204 0.000000 1.468093 7.506781 5.143083 2.455563 4.301832 4.894589 2.894553 3.729729 6.609076 0.000000 6.569806 2.367606 2.528042 5.188627 2.928828 3.826805 4.337226 4.982092 1.464327 7.230221 0.000000 7.501932 3.476585 3.670792 6.155503 3.760118 5.024486 5.126405 6.111397 2.697793 7.997442 1.235246 0.000000 4.652144 4.034442 2.177181 3.433883 1.095698 3.443880 2.170217 3.922889 2.765123 4.963670 2.558228 3.066515 0.000000 4.552493 2.516375 2.170635 3.443011 3.434303 1.094962 3.930482 2.176224 2.682819 5.867129 4.137511 5.372577 4.335524 0.000000 2.784280 5.841556 3.446651 2.195203 2.168965 3.929449 1.093681 3.464265 4.710679 2.592237 4.963905 5.556848 2.491224 5.024045 0.000000 2.552971 4.944509 3.457003 2.168988 3.920611 2.182807 3.445360 1.093840 4.688911 4.019099 5.964441 7.127622 5.016306 2.540073 4.353404 0.000000 2.133581 7.580458 5.199693 2.781138 4.230695 5.129684 2.883440 4.101882 6.612862 1.106626 7.106389 7.789129 4.761108 6.138954 2.390063 4.518861 0.000000 2.133578 7.580579 5.199768 2.781186 4.230771 5.129749 2.883504 4.101932 6.612942 1.106625 7.106524 7.789322 4.761184 6.139018 2.390113 4.518896 1.811537 0.000000 2.048976 8.426527 6.115692 3.325354 5.364717 5.706097 3.964325 4.425631 7.596588 1.099311 8.287351 9.082702 6.058509 6.601282 3.686581 4.471710 1.804721 1.804720 0.000000 8.385162 4.492431 4.707447 7.072624 4.640261 6.082054 5.947009 7.127725 3.772453 8.762373 2.310905 1.075705 3.800863 6.448279 6.238632 8.161416 8.495605 8.496107 9.858537 0.000000 C10H8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,10,11,5,6,7,8,3,4,9,2,1/E:(4,5)(6,7)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:20OO1C3C3C3C3C3C3C3CC2C2HHHHHHHH/rB:;;s1;s3;s3;s4s5;s4s6;s2s3;s1;s9;s11;s5;s6;s7;s8;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;; 2.3813557 0.4748957 0.3969655 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 20376 LenC2= 3632 LenP2D= 12842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.31D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -535.350944778520 -535.400714321440 -0.049769542919 -535.411717386903 -0.011003065463 -535.208020170157 0.203697216746 -535.516678320077 -0.308658149920 -535.523424296284 -0.006745976207 -535.529158255349 -0.005733959065 -535.529552486932 -0.000394231583 -535.529566144450 -0.000013657518 -535.529570468745 -0.000004324296 -535.529595622161 -0.000025153416 -535.529595631112 -0.000000008950 -535.529595706814 -0.000000075702 -535.529595729394 -0.000000022581 -535.529595757385 -0.000000027991 -535.529595757931 -0.000000000546 -535.529595757992 -0.000000000061 -535.529595758011 -0.000000000020 -535.529595758022 -0.000000000010 -535.529595758 19 5.328653457582e+02 -2.449815087377e+03 7.808628242242e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690274. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.27D-15 1.59D-09 XBig12= 6.59D+02 2.23D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.27D-15 1.59D-09 XBig12= 2.30D+02 3.56D+00. 60 vectors produced by pass 2 Test12= 6.27D-15 1.59D-09 XBig12= 1.61D+00 2.11D-01. 60 vectors produced by pass 3 Test12= 6.27D-15 1.59D-09 XBig12= 1.18D-03 5.08D-03. 48 vectors produced by pass 4 Test12= 6.27D-15 1.59D-09 XBig12= 2.90D-07 6.42D-05. 9 vectors produced by pass 5 Test12= 6.27D-15 1.59D-09 XBig12= 2.50D-11 5.09D-07. 2 vectors produced by pass 6 Test12= 6.27D-15 1.59D-09 XBig12= 1.44D-15 7.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.95D-15 Solved reduced A of dimension 299 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.963 8.605 121.549 -0.003 -0.003 48.670 394.253 5.421 286.393 -0.008 -0.019 70.395 (Enter /mnt/data/applications/G09/g09/l716.exe) PT610.300S Sat Sep 9 15:51:46 2017 -18.81416 -18.75735 -10.00679 -9.98766 -9.96655 -9.93149 -9.92976 -9.92908 -9.92545 -9.92517 -9.92149 -9.91924 -0.99030 -0.94976 -0.79484 -0.72172 -0.69935 -0.69646 -0.65826 -0.60069 -0.57172 -0.54346 -0.50196 -0.48680 -0.46092 -0.44341 -0.43018 -0.41403 -0.39672 -0.39048 -0.37527 -0.37238 -0.35718 -0.34672 -0.32621 -0.29645 -0.29108 -0.26502 -0.26360 -0.24496 -0.21364 -0.21186 -0.11053 -0.05423 -0.03040 -0.01278 0.02772 0.04985 0.07622 0.08032 0.08890 0.11091 0.12407 0.13352 0.14654 0.15455 0.15457 0.16292 0.17427 0.18392 0.19640 0.20478 0.21669 0.23558 0.24678 0.25747 0.27300 0.28351 0.28374 0.29313 0.31414 0.31926 0.33541 0.33542 0.34692 0.35644 0.37065 0.37524 0.37903 0.39579 0.39611 0.41137 0.41710 0.43112 0.43765 0.46664 0.47932 0.48699 0.49867 0.49955 0.52860 0.58492 0.59422 0.61104 0.63337 0.65310 0.70016 0.72526 0.75603 0.76978 0.79214 0.80869 0.82818 0.85201 0.88706 0.90204 0.91176 0.94718 0.97191 0.97886 1.01815 1.03164 1.03737 1.06341 1.09362 1.11756 1.15748 1.19796 1.27186 1.28721 1.33965 1.45813 1.67689 1.76132 22.23285 22.42068 22.49605 22.53180 22.55793 22.58453 22.66759 22.70553 22.73720 22.76474 41.53584 41.54287 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C C C H H H H H H H H -0.253008 -0.214471 0.304841 0.329289 -0.332599 -0.345134 -0.342504 -0.343888 0.007201 -0.537254 0.134362 -0.425213 0.247256 0.279260 0.245389 0.258363 0.227046 0.227048 0.251332 0.282685 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.253008 -0.214471 0.304841 0.329289 -0.085343 -0.065874 -0.097115 -0.085525 0.007201 0.168172 0.134362 -0.142529 0.00000 1.56451076e+00 -1.73231640e+00 -5.27163307e-04 1.96963448e+02 8.60516378e+00 1.21549387e+02 -2.72234584e-03 -3.47137740e-03 4.86697193e+01 -7.2854 -4.4723 -0.0005 0.0003 0.0004 7.7832 60.8917 74.3108 105.5741 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 60.8885 74.2711 105.5730 137.8822 195.5155 213.1421 253.0021 255.6266 323.1103 342.1535 415.8907 454.0762 491.9356 507.2319 581.9678 622.9336 639.3187 672.7539 682.7694 691.0243 765.9976 781.7929 818.7363 860.4982 961.6482 977.1098 989.0827 996.2664 1010.0895 1113.0310 1113.0625 1156.1187 1173.2783 1238.4253 1260.4546 1298.6569 1379.3106 1432.5600 1438.3544 1469.9461 1471.1736 1495.9991 1516.8602 1576.1941 1618.0898 2108.7540 2969.3014 3061.3856 3133.3315 3141.7726 3152.7634 3166.9557 3175.4129 3417.8307 4.5251 4.3701 4.3792 4.4101 4.8818 1.4105 2.5717 4.3254 5.1649 7.2336 2.9672 6.2801 4.5377 2.8432 7.4819 7.0847 1.2967 5.9803 1.7599 2.2026 4.3723 6.2500 1.3366 1.6318 1.3849 7.6426 6.1766 1.3466 2.7158 1.3156 1.2588 1.3184 1.2387 3.0148 4.9579 1.2837 5.2238 4.0011 1.2210 1.0492 1.0781 2.5574 10.4099 7.6267 6.2608 6.0824 1.0327 1.1044 1.0999 1.0885 1.0886 1.0949 1.0971 1.1577 0.0099 0.0142 0.0288 0.0494 0.1099 0.0378 0.0970 0.1665 0.3177 0.4989 0.3024 0.7629 0.6470 0.4310 1.4930 1.6198 0.3123 1.5947 0.4834 0.6197 1.5115 2.2507 0.5279 0.7119 0.7546 4.2991 3.5601 0.7875 1.6325 0.9603 0.9189 1.0382 1.0047 2.7243 4.6409 1.2756 5.8554 4.8379 1.4883 1.3358 1.3748 3.3721 14.1119 11.1637 9.6580 15.9359 5.3643 6.0984 6.3625 6.3301 6.3752 6.4703 6.5179 7.9681 0.5830 0.0619 0.9450 8.8388 2.6190 0.4485 2.1507 10.7889 0.0153 4.7118 0.0427 0.0688 4.8296 9.7735 30.7593 1.5127 61.5011 2.7102 12.2394 60.6050 26.7557 0.4499 10.7666 52.2654 0.3651 85.0267 22.2681 0.2633 28.7153 15.4156 0.1872 13.7120 192.3734 109.7140 394.6836 3.4600 9.4513 56.4288 2.8460 14.9967 39.8168 95.1123 235.0250 22.3406 229.8636 46.2442 63.1831 41.8508 22.3060 2.1492 0.0392 10.9388 6.3678 58.8621 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.12 0.00 0.00 0.24 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 0.20 0.00 0.00 -0.13 0.00 0.00 0.17 0.00 0.00 -0.19 0.00 0.00 0.09 0.00 0.00 0.07 0.00 0.00 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