Gaussian 09 GINC-KIMIK2035 CBGUSER 000107624 EM64L-G09RevD.01 1-Aug-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:9,10,7,8,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:24O1O1C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;s3;s4;s5;s6s7;s3;s4;s1s3;s2s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22330.inp" -scrdir="/scratch/" chk=000107624.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 000107624 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 12 11 12 5 9 11 6 10 12 7 13 8 14 8 15 16 17 18 19 20 21 22 23 24 1.2256 1.2258 1.3447 1.4976 1.4909 1.3446 1.4976 1.4908 1.4495 1.0896 1.4494 1.0896 1.3433 1.0854 1.0854 1.0953 1.0921 1.0953 1.0921 1.0952 1.0953 1.1032 1.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 6 6 10 3 3 7 4 4 8 5 5 8 6 6 7 3 3 3 17 17 18 4 4 4 20 20 21 1 1 3 2 2 4 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 9 11 11 10 12 12 7 13 13 8 14 14 8 15 15 7 16 16 17 18 19 18 19 19 20 21 22 21 22 22 3 23 23 4 24 24 128.2027 115.5287 116.2686 128.2012 115.5297 116.269 126.3633 119.0456 114.5911 126.3733 119.044 114.5827 122.7977 117.9779 119.2244 122.7904 117.9799 119.2297 110.1831 113.4778 110.1881 107.2518 108.2974 107.2543 113.4809 110.1795 110.188 107.2491 107.2552 108.3 122.996 120.8691 116.1349 122.9915 120.8687 116.1398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 11 5 5 5 11 11 11 5 5 9 9 10 10 12 12 6 6 6 12 12 12 6 6 10 10 3 3 13 13 4 4 14 14 5 5 15 15 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 5 5 5 5 9 9 9 9 9 9 11 11 11 11 6 6 6 6 10 10 10 10 10 10 12 12 12 12 7 7 7 7 8 8 8 8 8 8 8 8 7 13 7 13 17 18 19 17 18 19 1 23 1 23 8 14 8 14 20 21 22 20 21 22 2 24 2 24 8 15 8 15 7 16 7 16 6 16 6 16 0.0228 -179.986 179.9865 -0.0223 -120.2635 0.012 120.2944 59.7731 -179.9514 -59.6691 179.9497 0.0086 -0.0821 179.9768 -0.0422 179.97 -179.993 0.0191 0.0035 120.2751 -120.2819 179.9541 -59.7743 59.6686 179.9411 -0.0421 -0.0159 -179.9991 179.9988 -0.0027 0.0073 -179.9942 -179.9999 -0.0124 -0.0116 179.976 179.9859 -0.0015 -0.0126 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4107 LenP2D= 13961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.51D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00798 0.00798 0.00887 0.00887 0.00900 0.01428 0.01429 0.01434 0.01436 0.02133 0.02135 0.02136 0.02137 0.02803 0.02822 0.02839 0.06822 0.06948 0.06949 0.07262 0.07492 0.13336 0.15667 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16010 0.16117 0.21422 0.21996 0.22000 0.22000 0.22004 0.22965 0.23326 0.25000 0.25000 0.25489 0.30502 0.32314 0.32636 0.32830 0.33335 0.33359 0.34121 0.34212 0.34212 0.34215 0.34567 0.34681 0.34859 0.35024 0.35351 0.36041 0.37214 0.38322 0.56178 0.56552 0.57000 0.84464 0.92902 RFO step: Lambda=-8.14193890D-07. 1 2 3 0.00161252 0.00000710 0.00000000 0.00000839 0.00000521 0.00000521 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 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 2.38845 2.38839 2.62082 2.85167 2.79851 2.62082 2.85168 2.79845 2.72627 2.08285 2.72627 2.08285 2.61879 2.07557 2.07557 2.08911 2.07994 2.08909 2.07994 2.08911 2.08910 2.11748 2.11747 2.20714 2.03489 2.04115 2.20715 2.03487 2.04116 2.21504 2.04279 2.02535 2.21505 2.04279 2.02535 2.15002 2.06691 2.06625 2.15002 2.06691 2.06625 1.92088 1.97586 1.92087 1.89829 1.84480 1.89832 1.97587 1.92088 1.92087 1.89828 1.89831 1.84480 2.16671 2.10740 2.00907 2.16670 2.10760 2.00888 0.00002 -3.14159 -3.14158 0.00000 -2.12777 0.00062 2.12905 1.01383 -3.14097 -1.01254 3.14128 0.00030 -0.00032 -3.14130 0.00001 3.14159 -3.14155 0.00003 -0.00053 2.12786 -2.12895 3.14104 -1.01376 1.01261 -3.14055 -0.00106 0.00107 3.14055 3.14158 -0.00001 0.00000 -3.14159 -3.14159 -0.00002 0.00002 3.14159 3.14158 0.00001 -0.00001 -3.14158 0.00015 0.00019 -0.00012 0.00010 -0.00002 -0.00011 0.00010 0.00001 -0.00005 0.00013 -0.00005 0.00013 0.00005 0.00016 0.00016 0.00003 0.00017 0.00003 0.00017 0.00003 0.00003 0.00006 0.00007 -0.00007 -0.00001 0.00008 -0.00008 0.00000 0.00008 -0.00008 0.00006 0.00002 -0.00008 0.00006 0.00002 -0.00007 0.00001 0.00006 -0.00007 0.00001 0.00006 0.00003 -0.00003 0.00003 0.00000 -0.00002 0.00000 -0.00003 0.00003 0.00003 0.00000 0.00000 -0.00002 -0.00007 0.00011 -0.00004 -0.00006 0.00008 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00007 0.00007 -0.00008 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00007 0.00002 0.00013 0.00015 0.00002 0.00013 0.00015 0.00004 0.00015 0.00004 0.00015 0.00008 0.00016 0.00016 0.00008 0.00017 0.00008 0.00017 0.00008 0.00008 0.00025 0.00025 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00000 -0.00016 0.00005 0.00011 -0.00016 0.00005 0.00012 -0.00007 -0.00010 0.00017 -0.00007 -0.00010 0.00017 -0.00002 0.00002 -0.00002 0.00007 -0.00013 0.00007 0.00002 -0.00002 -0.00002 0.00007 0.00007 -0.00013 0.00002 0.00028 -0.00030 0.00003 0.00026 -0.00030 -0.00002 -0.00001 -0.00003 -0.00002 -0.00010 -0.00001 0.00008 -0.00009 0.00001 0.00010 -0.00071 0.00068 -0.00072 0.00067 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00009 -0.00010 0.00001 0.00010 -0.00008 -0.00028 0.00028 -0.00029 0.00026 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00013 0.00015 -0.00015 0.00009 -0.00033 -0.00014 0.00008 -0.00025 -0.00023 0.00013 -0.00023 0.00013 0.00001 0.00018 0.00018 -0.00002 0.00018 -0.00003 0.00018 -0.00002 -0.00003 -0.00019 -0.00018 -0.00038 0.00007 0.00031 -0.00040 0.00009 0.00031 -0.00009 0.00017 -0.00008 -0.00009 0.00017 -0.00008 -0.00019 0.00021 -0.00002 -0.00018 0.00020 -0.00002 0.00019 -0.00022 0.00019 -0.00012 0.00008 -0.00011 -0.00022 0.00018 0.00019 -0.00011 -0.00011 0.00008 -0.00030 0.00013 0.00018 -0.00030 -0.00001 0.00034 0.00002 0.00001 0.00011 0.00009 0.00023 0.00006 -0.00009 0.00014 -0.00002 -0.00018 0.00295 -0.00279 0.00302 -0.00271 -0.00011 -0.00002 -0.00031 -0.00022 -0.00010 -0.00026 0.00006 0.00010 -0.00006 0.00025 -0.00711 0.00681 -0.00728 0.00664 0.00000 0.00000 0.00001 0.00002 0.00002 0.00007 -0.00007 -0.00002 0.00004 -0.00001 0.00004 -0.00001 0.00019 0.00022 -0.00013 0.00022 -0.00019 -0.00012 0.00021 -0.00010 -0.00019 0.00028 -0.00019 0.00028 0.00010 0.00035 0.00035 0.00005 0.00035 0.00005 0.00035 0.00005 0.00005 0.00006 0.00008 -0.00033 0.00002 0.00031 -0.00035 0.00004 0.00031 -0.00025 0.00021 0.00004 -0.00025 0.00022 0.00004 -0.00026 0.00011 0.00015 -0.00025 0.00010 0.00015 0.00017 -0.00019 0.00017 -0.00005 -0.00005 -0.00004 -0.00019 0.00016 0.00017 -0.00004 -0.00004 -0.00005 -0.00029 0.00040 -0.00012 -0.00030 0.00022 0.00001 0.00001 0.00000 0.00008 0.00008 0.00013 0.00006 -0.00001 0.00005 -0.00002 -0.00009 0.00224 -0.00211 0.00231 -0.00204 -0.00011 -0.00002 -0.00032 -0.00023 -0.00010 -0.00017 -0.00004 0.00011 0.00004 0.00017 -0.00738 0.00709 -0.00757 0.00691 0.00000 0.00001 0.00000 0.00002 0.00002 0.00007 -0.00008 -0.00002 0.00005 0.00000 0.00004 -0.00001 2.38864 2.38861 2.62070 2.85189 2.79833 2.62070 2.85189 2.79835 2.72608 2.08312 2.72608 2.08313 2.61889 2.07592 2.07592 2.08916 2.08029 2.08915 2.08030 2.08916 2.08915 2.11754 2.11755 2.20682 2.03491 2.04146 2.20680 2.03491 2.04147 2.21479 2.04300 2.02539 2.21479 2.04300 2.02539 2.14977 2.06702 2.06640 2.14976 2.06702 2.06641 1.92105 1.97567 1.92104 1.89824 1.84475 1.89828 1.97567 1.92104 1.92104 1.89824 1.89827 1.84475 2.16642 2.10780 2.00895 2.16640 2.10782 2.00889 0.00002 -3.14159 -3.14150 0.00007 -2.12765 0.00068 2.12904 1.01388 -3.14098 -1.01263 -3.13967 -0.00181 0.00199 3.13984 -0.00010 3.14157 3.14131 -0.00020 -0.00063 2.12769 -2.12899 3.14114 -1.01372 1.01278 3.13525 0.00603 -0.00650 -3.13573 3.14158 0.00000 0.00001 -3.14157 -3.14157 0.00005 -0.00006 3.14157 -3.14155 0.00001 0.00003 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000063 0.008850 0.001613 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.561972e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 12 11 12 5 9 11 6 10 12 7 13 8 14 8 15 16 17 18 19 20 21 22 23 24 1.2639 1.2639 1.3869 1.509 1.4809 1.3869 1.509 1.4809 1.4427 1.1022 1.4427 1.1022 1.3858 1.0983 1.0983 1.1055 1.1007 1.1055 1.1007 1.1055 1.1055 1.1205 1.1205 -DE/DX = 0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 9 6 6 10 3 3 7 4 4 8 5 5 8 6 6 7 3 3 3 17 17 18 4 4 4 20 20 21 1 1 3 2 2 4 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 9 11 11 10 12 12 7 13 13 8 14 14 8 15 15 7 16 16 17 18 19 18 19 19 20 21 22 21 22 22 3 23 23 4 24 24 126.4601 116.5907 116.9493 126.4606 116.5895 116.9499 126.9126 117.0432 116.0441 126.9128 117.0431 116.0441 123.1873 118.4252 118.3875 123.1869 118.4254 118.3877 110.0584 113.2085 110.0577 108.7639 105.6995 108.7657 113.209 110.0584 110.0579 108.7636 108.7653 105.6995 124.1434 120.7451 115.1114 124.1428 120.7567 115.1003 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 9 9 11 11 5 5 5 11 11 11 5 5 9 9 10 10 12 12 6 6 6 12 12 12 6 6 10 10 3 3 13 13 4 4 14 14 5 5 15 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 5 5 5 5 9 9 9 9 9 9 11 11 11 11 6 6 6 6 10 10 10 10 10 10 12 12 12 12 7 7 7 7 8 8 8 8 8 8 8 7 13 7 13 17 18 19 17 18 19 1 23 1 23 8 14 8 14 20 21 22 20 21 22 2 24 2 24 8 15 8 15 7 16 7 16 6 16 6 0.001 -179.9998 -179.9994 -0.0002 -121.9124 0.0355 121.9853 58.088 -179.9641 -58.0143 -180.018 0.0171 -0.0183 180.0167 0.0007 180.0 180.0023 0.0015 -0.0304 121.9174 -121.9801 179.968 -58.0842 58.0184 180.0598 -0.0609 0.0612 -180.0595 179.9994 -0.0005 0.0002 -179.9997 -179.9996 -0.001 0.0011 179.9997 -180.0007 0.0007 -0.0008 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:24O1O1C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;s3;s4;s5;s6s7;s3;s4;s1s3;s2s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.827746 0.000000 2.390628 8.482994 0.000000 8.483079 2.390656 6.173659 0.000000 3.538277 7.301656 1.344674 4.945949 0.000000 7.301556 3.538286 4.945832 1.344598 3.798118 0.000000 4.861808 5.990341 2.494066 3.706538 1.449479 2.452296 0.000000 5.990524 4.861762 3.706703 2.493995 2.452493 1.449353 1.343278 0.000000 2.838647 8.913553 1.497553 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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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13250 0.85918 0.97840 0.84275 1.11580 1.33251 0.93480 0.21506 0.41915 0.34628 1.13250 0.85918 0.97840 0.84282 1.11569 1.33254 0.93478 0.21510 0.41923 0.34632 1.17442 0.81393 0.76192 0.37747 0.93395 0.90589 0.74308 -0.07414 -0.18467 0.20340 1.17442 0.81393 0.76192 0.37744 0.93399 0.90589 0.74311 -0.07414 -0.18468 0.20338 1.17440 0.81389 0.75830 0.54537 0.93802 0.94113 0.73979 0.03883 0.14548 0.24632 1.17440 0.81389 0.75831 0.54527 0.93808 0.94112 0.73981 0.03877 0.14547 0.24631 1.17439 0.81395 0.76342 0.48256 0.93537 0.94432 0.74240 0.01863 0.10023 0.22512 1.17439 0.81395 0.76342 0.48251 0.93540 0.94434 0.74242 0.01866 0.10032 0.22510 1.17414 0.81431 0.72514 0.71323 0.94371 0.87221 0.94185 0.21477 0.15298 0.23262 1.17414 0.81431 0.72514 0.71321 0.94369 0.87222 0.94186 0.21477 0.15299 0.23262 1.17459 0.81389 0.79724 0.48653 0.87664 0.96126 0.67485 0.09911 0.15831 0.17372 1.17459 0.81389 0.79725 0.48654 0.87660 0.96127 0.67483 0.09910 0.15832 0.17376 0.51824 0.25249 0.51824 0.25254 0.52090 0.24257 0.52090 0.24252 0.50775 0.23668 0.51672 0.26210 0.50775 0.23669 0.51671 0.26212 0.50778 0.23668 0.50775 0.23667 0.51973 0.30361 0.51974 0.30355 -0.0012 -0.0006 -0.0028 0.0031 -124.1490 -61.7682 -72.7584 -3.8994 0.0001 0.0007 -37.9238 24.4570 13.4668 -3.8994 0.0001 0.0007 -0.0357 -0.0008 0.0020 -0.0050 -0.0293 -0.0844 -0.0012 0.0009 -0.0035 -0.0108 -7582.2500 -444.0896 -86.8650 -138.5454 -0.0056 52.9541 0.0025 -0.0138 0.0047 -862.6899 -841.5246 -90.8633 -0.0132 -0.0079 3.7670 0 0 0 0 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:9,10,7,8,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:24O1O1C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;s3;s4;s5;s6s7;s3;s4;s1s3;s2s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.023479 0.000000 2.427274 8.641028 0.000000 8.641103 2.427210 6.293008 0.000000 3.623413 7.412205 1.386880 5.018879 0.000000 7.412273 3.623339 5.018877 1.386877 3.824027 0.000000 4.936819 6.111175 2.531431 3.788541 1.442682 2.488067 0.000000 6.111254 4.936749 3.788547 2.531428 2.488073 1.442680 1.385806 0.000000 2.889721 9.052319 1.509037 6.860092 2.586124 5.491873 3.150688 4.535479 0.000000 9.052429 2.889678 6.860120 1.509043 5.491900 2.586132 4.535492 3.150702 7.685998 0.000000 1.263913 9.850252 1.480909 7.448145 2.440324 6.262856 3.826709 4.917674 2.548699 7.804399 0.000000 9.850272 1.263882 7.448093 1.480876 6.262810 2.440278 4.917620 3.826663 7.804317 2.548684 8.702477 0.000000 3.837695 7.549946 2.127974 5.122879 1.102194 4.131332 2.166215 2.690518 3.546061 5.285265 2.573783 6.497170 0.000000 7.549997 3.837614 5.122867 2.127969 4.131325 1.102194 2.690509 2.166213 5.285227 3.546067 6.497203 2.573734 4.684254 0.000000 5.199530 6.208333 2.802111 4.095038 2.190030 2.708428 1.098344 2.138719 2.850554 5.121704 4.257164 4.956127 3.134721 2.442306 0.000000 6.208427 5.199473 4.095053 2.802112 2.708440 2.190030 2.138721 1.098344 5.121699 2.850573 4.956192 4.257128 2.442323 3.134720 3.104917 0.000000 2.845696 9.740634 2.154921 7.574709 3.302142 6.215015 3.917594 5.275576 1.105507 8.398472 2.814605 8.494876 4.173396 5.981035 3.602443 5.836243 0.000000 3.979010 8.291205 2.190369 6.230723 2.768900 4.843911 2.784015 4.126530 1.100658 7.221124 3.502769 7.029614 3.855053 4.464117 2.136011 4.906780 1.793432 0.000000 2.844925 9.741427 2.154907 7.575607 3.302508 6.215910 3.918309 5.276333 1.105501 8.399276 2.814059 8.495864 4.173632 5.982004 3.603298 5.836876 1.762294 1.793448 0.000000 8.291340 3.978966 6.230774 2.190380 4.843959 2.768923 4.126565 2.784047 7.221151 1.100659 7.029718 3.502752 4.464173 3.855075 4.906808 2.136047 7.926046 6.902027 7.926870 0.000000 9.740757 2.845374 7.574805 2.154926 6.215110 3.302175 5.275647 3.917664 8.398528 1.105507 8.495040 2.814571 5.981150 4.173415 5.836291 3.602530 9.189088 7.926054 9.019275 1.793429 0.000000 9.741528 2.845196 7.575568 2.154917 6.215870 3.302492 5.276288 3.918265 8.399218 1.105502 8.495869 2.814087 5.981968 4.173622 5.836834 3.603249 9.019148 7.926804 9.190452 1.793444 1.762296 0.000000 2.073903 9.765819 2.203881 7.338806 2.587076 6.287508 4.025766 4.864934 3.541179 7.477416 1.120524 8.690500 2.222514 6.704149 4.698787 4.653583 3.854129 4.383186 3.853872 6.597055 8.141291 8.142086 0.000000 9.765584 2.073990 7.338507 2.203715 6.287220 2.586811 4.864640 4.025496 7.477092 3.541075 8.690250 1.120518 6.703881 2.222226 4.653279 4.698545 8.140964 6.596719 8.141766 4.383045 3.853876 3.854012 8.821749 0.000000 3.7382534 0.2350890 0.2217872 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= 138 138 138 138 138 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4084 LenP2D= 13866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.63D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -537.691925575641 -537.772598931821 -0.080673356179 -537.844001482368 -0.071402550548 -536.350872857110 1.493128625259 -537.797805311619 -1.446932454509 -537.940829522808 -0.143024211189 -537.947478082831 -0.006648560023 -537.948342785848 -0.000864703017 -537.948599733856 -0.000256948008 -537.948601766065 -0.000002032209 -537.948634547558 -0.000032781493 -537.948634424238 0.000000123320 -537.948634626687 -0.000000202449 -537.948634654135 -0.000000027449 -537.948634659615 -0.000000005480 -537.948634661392 -0.000000001777 -537.948634661435 -0.000000000043 -537.948634661449 -0.000000000014 -537.948634661 18 5.360184970859e+02 -2.440877296111e+03 7.734024764622e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.73960997e-04 -2.24341086e-04 -1.08875930e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.051996906 0.013147134 -0.000008958 0.051815036 -0.013070420 0.000023681 -0.032238028 0.000325782 -0.000098023 0.032300875 -0.000360222 0.000050847 0.036596430 -0.002223815 0.000016011 -0.036608454 0.002322084 -0.000022422 -0.033480586 0.007881645 0.000009012 0.033407300 -0.007935691 -0.000006647 0.005462734 0.001978862 0.000022329 -0.005478358 -0.001986336 -0.000010247 0.039714570 0.001293265 0.000104517 -0.039515657 -0.001389281 -0.000009841 -0.001662719 -0.008499980 -0.000008132 0.001669322 0.008489796 -0.000002914 -0.000239259 0.008795998 0.000000238 0.000233306 -0.008794137 0.000002757 -0.006501467 0.001134092 0.002826428 0.006729170 0.002647202 -0.000003110 -0.006496146 0.001121625 -0.002815834 -0.006721820 -0.002636099 0.000009389 0.006519574 -0.001144315 -0.002842116 0.006496142 -0.001117473 0.002812722 0.005934357 -0.010726055 -0.000036560 -0.005939419 0.010746341 -0.000013128 0.051996906 0.015362899 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -537.959282461843 -537.959323659921 -0.000041198078 -537.959304017612 0.000019642310 -537.959328738560 -0.000024720948 -537.959329469937 -0.000000731376 -537.959329607132 -0.000000137196 -537.959329623539 -0.000000016407 -537.959329623926 -0.000000000387 -537.959329623928 -0.000000000002 -537.959329623936 -0.000000000008 -537.959329623938 -0.000000000002 -537.959329624 11 5.352719807602e+02 -2.424099435997e+03 7.654346062249e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 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 V V V V V V -18.767288 -18.767285 -9.988065 -9.988057 -9.946365 -9.946087 -9.945964 -9.945853 -9.945093 -9.945084 -9.908958 -9.908955 -0.955275 -0.955250 -0.787312 -0.765485 -0.725263 -0.666147 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92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13257 0.85912 0.98091 0.86135 1.08704 1.33156 0.93342 0.22912 0.43412 0.35451 1.13257 0.85912 0.98091 0.86132 1.08706 1.33155 0.93343 0.22910 0.43411 0.35451 1.17447 0.81396 0.76324 0.39452 0.92013 0.90276 0.73306 -0.07571 -0.18047 0.21012 1.17447 0.81396 0.76324 0.39449 0.92014 0.90277 0.73306 -0.07571 -0.18043 0.21012 1.17444 0.81394 0.75846 0.55688 0.92656 0.93495 0.73176 0.03533 0.13553 0.25040 1.17444 0.81394 0.75846 0.55687 0.92656 0.93495 0.73175 0.03533 0.13552 0.25040 1.17443 0.81399 0.76256 0.50668 0.92370 0.93724 0.73462 0.01640 0.08950 0.23019 1.17443 0.81399 0.76256 0.50668 0.92370 0.93724 0.73462 0.01640 0.08950 0.23019 1.17417 0.81433 0.72347 0.72645 0.93904 0.86532 0.93602 0.21566 0.15154 0.23227 1.17417 0.81433 0.72347 0.72645 0.93904 0.86532 0.93602 0.21566 0.15154 0.23227 1.17463 0.81394 0.79385 0.49819 0.86583 0.95170 0.67104 0.09134 0.15738 0.18486 1.17463 0.81394 0.79385 0.49814 0.86585 0.95171 0.67105 0.09135 0.15737 0.18485 0.51236 0.26526 0.51236 0.26527 0.51461 0.25525 0.51461 0.25525 0.50333 0.24212 0.51323 0.27028 0.50333 0.24211 0.51323 0.27028 0.50333 0.24211 0.50333 0.24212 0.51177 0.31796 0.51177 0.31799 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 24 O O C C C C C C C C C C H H H H H H H H H H H H -0.203709 -0.203680 0.343905 0.343880 -0.318246 -0.318235 -0.189305 -0.189315 -0.778265 -0.778260 -0.202770 -0.202744 0.222374 0.222363 0.230144 0.230147 0.254553 0.216487 0.254567 0.216488 0.254563 0.254554 0.170268 0.170237 0.00000 2.03197527e-05 -6.57585147e-05 3.07459298e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -0.0002 0.0008 0.0008 -128.1801 -61.9180 -73.5190 -4.8910 0.0058 0.0005 -40.3077 25.9544 14.3533 -4.8910 0.0058 0.0005 -0.0044 0.0003 0.0038 -0.0046 -0.0055 0.0340 -0.0020 0.0008 0.0003 0.0003 -7972.5806 -449.5928 -88.4597 -175.6032 0.1882 54.5226 -0.0007 -0.0613 0.0081 -893.0692 -877.1193 -92.6593 0.0108 -0.0218 4.6664 0 -537.9593296 2.172E-9 7.781E-5 -29.9677997,19.2964489,10.6713508,-3.6363375,0.0043175,0.0003881 C01 [X(C10H12O2)] 0.0000203 -0.0000658 0.0003075 @ -0.000126975 0.000116507 -0.000022031 0.000161127 -0.000108924 0.000074740 0.000073350 -0.000100198 -0.000022252 -0.000085974 0.000077357 0.000068790 -0.000066124 0.000113666 0.000001585 0.000062790 -0.000116914 0.000006170 -0.000053266 -0.000019435 0.000001786 0.000051428 0.000019351 -0.000010492 -0.000102013 -0.000036234 0.000000993 0.000099300 0.000037199 -0.000001082 0.000081652 -0.000095171 0.000062459 -0.000119544 0.000097945 -0.000214930 0.000028029 -0.000130474 -0.000001105 -0.000028236 0.000130871 0.000003292 -0.000024249 0.000163555 -0.000000291 0.000024397 -0.000163616 0.000000710 -0.000017471 0.000024128 0.000016875 0.000143290 0.000089867 -0.000000123 -0.000017400 0.000023466 -0.000016064 -0.000143991 -0.000089466 0.000000295 0.000017909 -0.000022807 -0.000016677 0.000017098 -0.000023302 0.000015747 0.000085670 -0.000044866 -0.000020650 -0.000060796 0.000057496 0.000072256 152.1058 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:24O1O1C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;s3;s4;s5;s6s7;s3;s4;s1s3;s2s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000107624 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:24O1O1C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;s3;s4;s5;s6s7;s3;s4;s1s3;s2s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22814.inp" -scrdir="/scratch/" chk=000107624-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 000107624 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 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 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 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 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| 0.000215 0.000079 0.002628 0.000706 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.024895e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 585.4335348038 144 336 144 44 44 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 24 24 24 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 0 152.1058 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:24O1O1C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;s3;s4;s5;s6s7;s3;s4;s1s3;s2s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.023480 0.000000 2.427274 8.641028 0.000000 8.641104 2.427210 6.293008 0.000000 3.623413 7.412205 1.386879 5.018879 0.000000 7.412273 3.623339 5.018877 1.386877 3.824028 0.000000 4.936819 6.111174 2.531432 3.788541 1.442682 2.488067 0.000000 6.111255 4.936748 3.788548 2.531428 2.488074 1.442679 1.385806 0.000000 2.889721 9.052318 1.509037 6.860092 2.586123 5.491873 3.150687 4.535479 0.000000 9.052429 2.889678 6.860120 1.509042 5.491900 2.586132 4.535493 3.150701 7.685997 0.000000 1.263913 9.850252 1.480909 7.448146 2.440324 6.262856 3.826709 4.917675 2.548698 7.804400 0.000000 9.850272 1.263881 7.448094 1.480876 6.262810 2.440278 4.917620 3.826663 7.804317 2.548684 8.702477 0.000000 3.837695 7.549946 2.127974 5.122878 1.102195 4.131332 2.166215 2.690518 3.546061 5.285264 2.573784 6.497170 0.000000 7.549997 3.837614 5.122867 2.127970 4.131325 1.102194 2.690508 2.166212 5.285227 3.546067 6.497203 2.573734 4.684253 0.000000 5.199531 6.208333 2.802111 4.095038 2.190030 2.708428 1.098344 2.138718 2.850554 5.121703 4.257165 4.956127 3.134720 2.442305 0.000000 6.208428 5.199473 4.095054 2.802112 2.708441 2.190030 2.138722 1.098345 5.121699 2.850573 4.956192 4.257128 2.442323 3.134720 3.104917 0.000000 2.845696 9.740634 2.154922 7.574710 3.302142 6.215016 3.917594 5.275577 1.105508 8.398472 2.814605 8.494876 4.173397 5.981035 3.602443 5.836243 0.000000 3.979010 8.291204 2.190369 6.230722 2.768899 4.843911 2.784014 4.126530 1.100658 7.221123 3.502769 7.029614 3.855053 4.464116 2.136011 4.906780 1.793432 0.000000 2.844925 9.741426 2.154908 7.575607 3.302508 6.215910 3.918308 5.276334 1.105502 8.399276 2.814059 8.495864 4.173632 5.982004 3.603299 5.836876 1.762294 1.793449 0.000000 8.291340 3.978966 6.230774 2.190380 4.843960 2.768923 4.126565 2.784046 7.221150 1.100659 7.029719 3.502752 4.464172 3.855075 4.906807 2.136047 7.926046 6.902027 7.926870 0.000000 9.740757 2.845374 7.574805 2.154925 6.215111 3.302175 5.275647 3.917663 8.398528 1.105507 8.495041 2.814571 5.981150 4.173416 5.836291 3.602530 9.189088 7.926054 9.019275 1.793429 0.000000 9.741528 2.845197 7.575568 2.154917 6.215870 3.302492 5.276289 3.918265 8.399217 1.105503 8.495869 2.814088 5.981967 4.173623 5.836833 3.603249 9.019149 7.926803 9.190452 1.793444 1.762295 0.000000 2.073904 9.765818 2.203881 7.338805 2.587075 6.287508 4.025766 4.864935 3.541179 7.477415 1.120524 8.690499 2.222514 6.704148 4.698787 4.653583 3.854129 4.383185 3.853871 6.597055 8.141291 8.142086 0.000000 9.765584 2.073990 7.338507 2.203715 6.287220 2.586810 4.864640 4.025495 7.477092 3.541075 8.690250 1.120518 6.703880 2.222227 4.653279 4.698545 8.140964 6.596719 8.141766 4.383045 3.853876 3.854012 8.821748 0.000000 C10H12O2 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 0 152.1058 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:24O1O1C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;s3;s4;s5;s6s7;s3;s4;s1s3;s2s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 3.7382542 0.2350889 0.2217872 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= 4656 NPrTT= 23724 LenC2= 4084 LenP2D= 13866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.63D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -537.713322698040 -537.782772483321 -0.069449785281 -537.837359096459 -0.054586613139 -536.443604114785 1.393754981675 -537.832095320381 -1.388491205596 -537.944043832925 -0.111948512545 -537.958268448234 -0.014224615308 -537.959011831954 -0.000743383721 -537.959276107490 -0.000264275536 -537.959295140695 -0.000019033205 -537.959297779083 -0.000002638388 -537.959333070401 -0.000035291318 -537.959332841564 0.000000228838 -537.959333146672 -0.000000305108 -537.959333157984 -0.000000011312 -537.959333171238 -0.000000013253 -537.959333171428 -0.000000000190 -537.959333171471 -0.000000000043 -537.959333171475 -0.000000000004 -537.959333171 19 5.352719751538e+02 -2.424099464002e+03 7.654346208733e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033436. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.87D-15 1.33D-09 XBig12= 3.51D+03 5.84D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.87D-15 1.33D-09 XBig12= 7.72D+02 5.00D+00. 72 vectors produced by pass 2 Test12= 5.87D-15 1.33D-09 XBig12= 2.19D+00 2.11D-01. 72 vectors produced by pass 3 Test12= 5.87D-15 1.33D-09 XBig12= 7.30D-04 4.44D-03. 41 vectors produced by pass 4 Test12= 5.87D-15 1.33D-09 XBig12= 5.03D-08 3.22D-05. 9 vectors produced by pass 5 Test12= 5.87D-15 1.33D-09 XBig12= 2.07D-12 1.88D-07. 1 vectors produced by pass 6 Test12= 5.87D-15 1.33D-09 XBig12= 7.68D-16 3.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 339 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.553 -6.385 101.296 -0.002 -0.003 55.593 1172.705 -53.132 164.558 0.021 -0.011 83.174 (Enter /mnt/data/applications/G09/g09/l716.exe) PT703.600S Tue Aug 1 07:45:44 2017 -18.76729 -18.76729 -9.98807 -9.98806 -9.94636 -9.94609 -9.94596 -9.94585 -9.94509 -9.94508 -9.90896 -9.90895 -0.95528 -0.95525 -0.78731 -0.76548 -0.72526 -0.66615 -0.64295 -0.62072 -0.56749 -0.52817 -0.50292 -0.49024 -0.46115 -0.45947 -0.41693 -0.40649 -0.39579 -0.39424 -0.38004 -0.36839 -0.36676 -0.35151 -0.34689 -0.34654 -0.34176 -0.34082 -0.33499 -0.32888 -0.27678 -0.21884 -0.21268 -0.21150 -0.14415 -0.08671 -0.03387 0.00527 0.01299 0.06328 0.07149 0.07911 0.09830 0.10958 0.11299 0.12260 0.12503 0.14957 0.15389 0.16118 0.16529 0.17128 0.17885 0.18583 0.19991 0.21057 0.22233 0.23012 0.24930 0.25867 0.27046 0.28004 0.28174 0.28441 0.28676 0.28934 0.29342 0.32692 0.33422 0.33849 0.35009 0.35161 0.36667 0.36750 0.36917 0.39680 0.40438 0.40586 0.42308 0.42668 0.44766 0.46332 0.47120 0.47638 0.48896 0.52172 0.52594 0.54459 0.58705 0.60275 0.61191 0.65188 0.70824 0.71266 0.73189 0.74761 0.79384 0.82566 0.85055 0.85256 0.86833 0.87995 0.88201 0.90323 0.93590 0.96068 1.00771 1.03333 1.04333 1.05569 1.09133 1.13902 1.14116 1.15601 1.24509 1.26464 1.27972 1.32283 1.34480 1.37623 1.66144 1.66957 22.28123 22.40901 22.45617 22.50667 22.54336 22.61266 22.61278 22.67089 22.73373 22.73628 41.52210 41.52352 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 24 O O C C C C C C C C C C H H H H H H H H H H H H -0.203708 -0.203678 0.343885 0.343860 -0.318216 -0.318205 -0.189310 -0.189320 -0.778259 -0.778255 -0.202772 -0.202747 0.222368 0.222358 0.230144 0.230146 0.254551 0.216485 0.254566 0.216486 0.254562 0.254553 0.170268 0.170238 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 -0.203708 -0.203678 0.343885 0.343860 -0.095848 -0.095847 0.040834 0.040826 -0.052657 -0.052654 -0.032504 -0.032509 0.00000 -2.47488990e-05 6.49156437e-05 3.08034050e-04 3.88553286e+02 -6.38510152e+00 1.01295554e+02 -1.75312719e-03 -3.33850441e-03 5.55933665e+01 -81.4238 -80.9037 -13.7442 -8.4000 -2.0869 -0.0003 -0.0001 0.0007 41.6236 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 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|A|A|A -81.2763 -80.9036 41.6235 54.0949 54.9647 103.3472 163.8355 181.2346 217.7385 223.9971 259.8903 302.8106 309.1515 338.1038 400.0237 461.4924 493.7601 496.3251 502.3378 670.6502 671.7310 829.9467 848.0708 864.3994 895.9046 918.7420 949.3659 969.8265 997.9646 999.3426 1010.6722 1038.2965 1039.2999 1151.9354 1189.0469 1203.8231 1226.0250 1280.6099 1305.5911 1358.8385 1360.3664 1382.4918 1397.5228 1406.1953 1408.1998 1449.7250 1449.9888 1456.0709 1461.2051 1557.3945 1580.7501 1584.7339 1614.5709 1632.5435 2865.8287 2866.5549 2993.1407 2993.1504 3066.2015 3066.2359 3072.4722 3073.7123 3107.9713 3112.2019 3115.8028 3122.2862 1.0156 1.0122 9.1625 2.8220 5.9062 6.1129 5.2554 3.9350 4.1505 2.1892 4.1430 2.1944 5.1703 3.5385 2.5438 2.4262 2.1865 3.5376 6.3045 3.2441 3.8272 3.8489 3.7512 1.2912 1.5216 1.9230 1.3790 1.5297 1.7189 1.2178 1.6785 1.5790 1.5404 3.4912 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