Gaussian 09 GINC-KIMIK2034 CBGUSER 000083230 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.14939999999996 0 1 AuxInfo=1/0/N:11,6,7,8,9,4,5,10,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:19SOO1C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1;s4;s4;s5s6;s5s7;s2s3s4;s1;s6;s7;s8;s9;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16785.inp" -scrdir="/scratch/" chk=000083230.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 000083230 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 11 11 11 5 11 10 19 10 6 7 10 8 9 8 12 9 13 14 15 16 17 18 1.782 1.8151 1.3613 0.981 1.2354 1.3949 1.3949 1.4543 1.3948 1.3949 1.3949 1.0869 1.3948 1.0863 1.0871 1.0873 1.093 1.0934 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 10 6 6 7 1 1 8 4 4 8 4 4 9 5 5 6 5 5 7 2 2 3 1 1 1 16 16 17 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 19 7 10 10 8 9 9 8 12 12 9 13 13 6 14 14 7 15 15 3 4 4 16 17 18 17 18 18 101.7379 111.8373 119.9929 119.9984 120.0086 120.0098 119.9916 119.9986 120.0045 121.1235 118.872 120.0024 122.4112 117.5863 119.9995 121.2831 118.716 120.002 121.0175 118.9804 122.0988 112.4809 125.4202 110.7742 110.3566 109.0959 109.4484 108.4702 108.6442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 5 19 19 7 7 10 10 6 6 10 10 6 6 7 7 1 1 9 9 1 1 8 8 4 4 12 12 4 4 13 13 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 5 5 11 11 11 10 10 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 8 9 16 17 18 3 4 8 12 8 12 9 13 9 13 2 3 2 3 6 14 6 14 7 15 7 15 5 14 5 14 5 15 5 15 -60.004 120.0209 65.8935 -55.4779 -174.7722 -0.0202 -179.9657 0.0047 -179.8983 -179.9918 0.1052 0.0004 179.9957 179.9969 -0.0078 179.947 0.0037 -0.0495 -179.9928 -179.9944 -0.4364 -0.0193 179.5387 179.9995 -0.0339 0.0244 179.991 0.0047 -179.5646 179.9099 0.3406 -0.015 -179.9823 179.9895 0.0222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 114 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 19 19 19 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= 3741 NPrTT= 18782 LenC2= 3460 LenP2D= 11976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 7.17D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.01143 0.01367 0.01911 0.01956 0.02117 0.02154 0.02155 0.02157 0.02160 0.02168 0.02203 0.02281 0.05921 0.09653 0.10419 0.12347 0.13526 0.15918 0.16004 0.16013 0.16119 0.16189 0.16703 0.20475 0.20840 0.22034 0.23109 0.24442 0.25007 0.25181 0.25600 0.28224 0.33719 0.34419 0.34449 0.34501 0.35145 0.35191 0.35283 0.36738 0.40402 0.42241 0.42907 0.45905 0.46811 0.46990 0.48288 0.51262 0.52866 0.86849 RFO step: Lambda=-7.99274598D-07. 1 2 3 0.00206355 0.00000212 0.00000000 0.00000157 0.00000073 0.00000073 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 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 3.44795 3.54540 2.66060 1.87949 2.37549 2.68039 2.68609 2.79902 2.68048 2.68832 2.65929 2.06952 2.65431 2.06620 2.06717 2.07034 2.08066 2.08066 2.08031 1.79500 1.89199 2.08208 2.06640 2.13470 2.16593 2.02961 2.08764 2.10579 2.07143 2.10597 2.09889 2.08239 2.10191 2.09294 2.11135 2.07889 2.09903 2.09199 2.09217 2.11560 1.96644 2.20114 1.93394 1.93394 1.83566 1.93645 1.91045 1.91063 0.00272 -3.14020 1.07956 -1.07790 -3.14087 -0.00088 -3.14078 0.00030 -3.14137 -3.14126 0.00026 -0.00026 3.14127 3.14130 -0.00036 3.14141 0.00161 -0.00015 -3.13995 3.13994 -0.00168 -0.00028 3.14129 -3.14001 0.00171 0.00031 -3.14115 -0.00003 3.14159 -3.14155 0.00007 -0.00005 3.14142 -3.14157 -0.00010 0.00011 0.00011 -0.00002 -0.00015 -0.00017 -0.00005 -0.00011 -0.00024 -0.00003 -0.00015 -0.00002 -0.00003 0.00001 -0.00003 -0.00011 -0.00004 -0.00004 -0.00005 -0.00009 0.00032 -0.00009 0.00004 0.00001 -0.00005 0.00011 -0.00019 0.00008 -0.00002 -0.00003 0.00005 -0.00001 0.00000 0.00001 -0.00006 0.00005 0.00001 -0.00004 0.00003 0.00001 0.00005 -0.00007 0.00002 -0.00010 -0.00007 0.00000 0.00011 0.00005 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00004 -0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00005 -0.00005 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00040 0.00054 0.00042 -0.00011 -0.00026 -0.00012 -0.00005 -0.00036 -0.00013 -0.00005 -0.00001 -0.00004 -0.00007 -0.00007 -0.00014 -0.00006 -0.00014 -0.00012 -0.00016 0.00071 -0.00005 -0.00011 0.00012 -0.00002 0.00060 -0.00066 0.00005 0.00012 -0.00003 -0.00009 0.00006 0.00014 -0.00020 -0.00009 0.00027 -0.00017 -0.00004 0.00020 -0.00016 -0.00029 0.00001 0.00027 -0.00032 -0.00066 -0.00020 0.00062 0.00040 0.00013 -0.00004 -0.00015 0.00087 0.00076 0.00106 0.00075 -0.00079 -0.00003 -0.00013 0.00004 -0.00007 0.00003 0.00019 -0.00004 0.00012 0.00099 -0.00064 0.00106 -0.00057 0.00004 0.00007 0.00016 0.00019 -0.00005 -0.00032 -0.00016 -0.00043 -0.00006 -0.00010 0.00004 0.00001 0.00006 0.00034 -0.00010 0.00017 0.00084 0.00035 -0.00016 -0.00010 0.00008 0.00011 -0.00011 -0.00020 0.00007 -0.00023 -0.00003 -0.00003 0.00009 -0.00001 -0.00011 -0.00005 0.00001 -0.00006 -0.00009 0.00026 -0.00053 0.00027 -0.00015 -0.00012 -0.00019 -0.00018 0.00037 -0.00017 -0.00029 0.00046 -0.00011 -0.00023 0.00034 -0.00019 -0.00012 0.00031 -0.00018 -0.00010 0.00028 0.00030 -0.00020 -0.00010 -0.00034 0.00011 0.00001 0.00019 0.00002 0.00001 0.00205 0.00262 -0.00205 -0.00213 -0.00220 -0.00002 -0.00016 -0.00002 -0.00013 -0.00020 -0.00031 -0.00005 -0.00018 0.00014 0.00000 0.00003 -0.00012 -0.00015 -0.00031 0.00028 0.00055 -0.00031 -0.00004 -0.00030 -0.00016 0.00025 0.00038 0.00020 -0.00007 0.00031 0.00004 -0.00006 -0.00020 0.00007 -0.00007 0.00045 0.00089 0.00025 -0.00021 -0.00018 -0.00001 -0.00016 -0.00057 -0.00007 -0.00027 -0.00003 -0.00007 0.00002 -0.00008 -0.00025 -0.00011 -0.00013 -0.00018 -0.00026 0.00096 -0.00058 0.00017 -0.00003 -0.00014 0.00041 -0.00084 0.00043 -0.00004 -0.00032 0.00036 -0.00005 -0.00010 0.00014 -0.00028 0.00015 0.00013 -0.00022 0.00010 0.00012 0.00002 -0.00019 0.00017 -0.00066 -0.00055 -0.00019 0.00081 0.00042 0.00014 0.00201 0.00247 -0.00118 -0.00136 -0.00114 0.00073 -0.00096 -0.00005 -0.00026 -0.00016 -0.00037 -0.00002 0.00001 0.00010 0.00013 0.00102 -0.00076 0.00091 -0.00088 0.00032 0.00063 -0.00015 0.00016 -0.00035 -0.00049 0.00009 -0.00005 0.00014 -0.00017 0.00035 0.00005 0.00000 0.00014 -0.00003 0.00010 3.44840 3.54629 2.66086 1.87929 2.37531 2.68038 2.68593 2.79846 2.68041 2.68805 2.65925 2.06946 2.65433 2.06611 2.06691 2.07023 2.08052 2.08048 2.08005 1.79596 1.89141 2.08225 2.06637 2.13457 2.16634 2.02877 2.08807 2.10575 2.07111 2.10633 2.09885 2.08229 2.10205 2.09266 2.11150 2.07903 2.09880 2.09210 2.09229 2.11562 1.96625 2.20131 1.93329 1.93339 1.83547 1.93726 1.91086 1.91077 0.00473 -3.13773 1.07838 -1.07927 3.14118 -0.00015 3.14145 0.00025 3.14156 -3.14142 -0.00012 -0.00028 3.14128 3.14140 -0.00023 -3.14075 0.00085 0.00076 -3.14083 3.14026 -0.00105 -0.00043 3.14145 -3.14036 0.00122 0.00040 -3.14120 0.00011 3.14142 -3.14119 0.00012 -0.00004 3.14156 3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000323 0.000072 0.006984 0.002064 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.548266e-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 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 11 11 11 5 11 10 19 10 6 7 10 8 9 8 12 9 13 14 15 16 17 18 1.8246 1.8761 1.4079 0.9946 1.2571 1.4184 1.4214 1.4812 1.4184 1.4226 1.4072 1.0951 1.4046 1.0934 1.0939 1.0956 1.101 1.101 1.1009 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 5 10 6 6 7 1 1 8 4 4 8 4 4 9 5 5 6 5 5 7 2 2 3 1 1 1 16 16 17 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 19 7 10 10 8 9 9 8 12 12 9 13 13 6 14 14 7 15 15 3 4 4 16 17 18 17 18 18 102.8458 108.4031 119.2944 118.3961 122.3095 124.0989 116.288 119.613 120.6528 118.684 120.6631 120.2578 119.3119 120.4303 119.9167 120.9715 119.1118 120.2653 119.8623 119.8724 121.215 112.6689 126.116 110.8069 110.8066 105.1758 110.9503 109.4605 109.4713 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 11 11 5 5 5 19 19 7 7 10 10 6 6 10 10 6 6 7 7 1 1 9 9 1 1 8 8 4 4 12 12 4 4 13 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 5 5 11 11 11 10 10 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 8 9 16 17 18 3 4 8 12 8 12 9 13 9 13 2 3 2 3 6 14 6 14 7 15 7 15 5 14 5 14 5 15 5 0.156 -179.9203 61.8543 -61.7592 180.0412 -0.0504 180.0465 0.0172 180.0129 -179.981 0.0148 -0.0149 179.9813 179.9831 -0.0207 -180.0105 0.0921 -0.0085 -179.906 179.9055 -0.0961 -0.0158 179.9826 -179.9093 0.0979 0.018 -179.9748 -0.0018 179.9998 -179.9975 0.0041 -0.0026 179.9902 180.0013 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.14939999999996 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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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 0.74100 1.22742 0.97689 1.00857 1.07161 0.85258 1.79069 1.80666 1.80023 0.21205 0.20946 0.21076 0.60309 0.80808 0.72225 0.31063 0.76953 0.63712 1.13227 0.85947 0.94863 0.87195 1.05442 1.16281 1.26477 0.25753 0.37100 0.50761 1.13249 0.85920 0.97265 0.84911 1.24504 1.12093 1.02732 0.37950 0.28495 0.37613 1.17426 0.81394 0.75882 0.39654 0.89918 0.94132 0.81422 -0.05896 -0.21556 0.22522 1.17438 0.81398 0.74867 0.60430 0.87104 0.94722 0.78759 -0.01343 0.03700 0.24315 1.17437 0.81397 0.75591 0.54686 0.93030 0.95404 0.74047 0.07159 0.16564 0.21025 1.17437 0.81397 0.75687 0.54216 0.93738 0.94801 0.73966 0.04605 0.13528 0.21759 1.17435 0.81403 0.75524 0.49605 0.92935 0.93416 0.76926 -0.00203 0.09386 0.22512 1.17437 0.81401 0.75498 0.51836 0.92659 0.94190 0.76069 -0.02993 0.16609 0.21961 1.17453 0.81386 0.80910 0.17185 0.93280 0.81282 0.74279 0.14724 0.10383 0.17039 1.17420 0.81438 0.72427 0.81102 0.94381 0.91729 0.87442 0.23885 0.20289 0.17669 0.51410 0.20954 0.51461 0.20371 0.51825 0.22665 0.51686 0.21915 0.51217 0.22638 0.50954 0.21703 0.50830 0.22437 0.47620 0.13601 0.9569 -0.6738 -1.4659 1.8758 -65.3859 -69.3462 -73.1307 11.9838 -4.1759 0.5780 3.9017 -0.0586 -3.8431 11.9838 -4.1759 0.5780 -104.4154 3.3408 -6.8289 -18.2274 -16.1231 -30.4741 -33.7920 2.1557 0.3644 -2.3264 -2462.9651 -415.1823 -155.9497 216.0613 -70.6513 20.9778 10.1616 -18.4663 2.7768 -584.1255 -498.6170 -106.9008 3.3843 -1.6521 -1.2430 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.14939999999996 AuxInfo=1/0/N:11,6,7,8,9,4,5,10,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:19SOO1C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1;s4;s4;s5s6;s5s7;s2s3s4;s1;s6;s7;s8;s9;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.816417 0.000000 6.950268 2.323123 0.000000 4.659713 2.404911 2.443153 0.000000 1.824578 5.057889 5.139830 2.837837 0.000000 4.163634 3.710496 2.905953 1.418402 2.446091 0.000000 4.092963 2.785258 3.715610 1.421419 2.451707 2.450567 0.000000 2.871052 4.859924 4.312405 2.455089 1.418448 1.407235 2.831504 0.000000 2.766225 4.189858 4.891519 2.450592 1.422597 2.823305 1.404600 2.455607 0.000000 6.140847 1.407930 1.257055 1.481178 4.318380 2.490780 2.542624 3.792766 3.822063 0.000000 1.876145 7.825641 7.407759 5.462613 2.893292 4.504507 5.339618 3.106664 4.229162 6.874173 0.000000 5.049458 4.054367 2.573503 2.168493 3.444005 1.095145 3.436411 2.179809 3.918306 2.670462 5.068105 0.000000 4.938803 2.423190 4.020839 2.176611 3.445712 3.438633 1.093383 3.924848 2.173497 2.764537 6.335494 4.333353 0.000000 3.058427 5.826773 4.960587 3.438601 2.192165 2.162123 3.925292 1.093897 3.454718 4.652467 2.597831 2.497983 5.018584 0.000000 2.859627 4.830260 5.851315 3.442831 2.185441 3.918883 2.169356 3.448245 1.095579 4.708721 4.607695 5.013880 2.504073 4.363240 0.000000 2.489931 7.767371 7.176858 5.396496 3.104987 4.338350 5.436452 3.027061 4.462463 6.741312 1.101035 4.780995 6.462272 2.376586 4.961382 0.000000 2.489927 7.765139 7.172693 5.394044 3.104120 4.334838 5.435487 3.023738 4.462468 6.738392 1.101036 4.776600 6.461786 2.371637 4.962684 1.814244 0.000000 2.411047 8.846980 8.503172 6.510965 3.831217 5.598089 6.277742 4.195556 5.068836 7.941524 1.100853 6.166829 7.224688 3.687402 5.270399 1.797715 1.797836 0.000000 7.778937 0.994585 2.377022 3.255012 6.000350 4.442153 3.775445 5.689018 5.179599 1.963573 8.716045 4.591971 3.388162 6.597967 5.821645 8.617287 8.614581 9.756042 0.000000 2.9286702 0.4331817 0.3783025 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= 130 130 130 130 130 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3741 NPrTT= 18782 LenC2= 3442 LenP2D= 11824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 8.31D-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= 129 130 130 130 130 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -857.258145195009 -857.242376836427 0.015768358583 -857.399223559469 -0.156846723042 -857.354198185051 0.045025374418 -857.484455553061 -0.130257368010 -857.497067002870 -0.012611449809 -857.497487707437 -0.000420704567 -857.497580252472 -0.000092545034 -857.497591347998 -0.000011095527 -857.497592040127 -0.000000692129 -857.497700162445 -0.000108122318 -857.497700228686 -0.000000066242 -857.497700203993 0.000000024693 -857.497700383529 -0.000000179536 -857.497700394362 -0.000000010833 -857.497700394819 -0.000000000457 -857.497700394861 -0.000000000042 -857.497700394863 -0.000000000003 -857.497700395 18 8.549965262423e+02 -3.308647782992e+03 9.514114334060e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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. 3.76485681e-01 -2.65105286e-01 -5.76747342e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.020611764 -0.023117383 0.024310685 -0.005485852 -0.030604704 -0.003883358 -0.018014486 0.029256128 0.001408195 -0.003983897 -0.005377885 -0.001292875 0.002239011 0.002977173 -0.003952620 0.005085662 0.015237356 0.001471429 0.007083893 -0.016595663 0.000810778 -0.004550058 0.012679490 0.000447486 -0.000683265 -0.012272498 0.000674372 0.006117728 0.004497065 0.000926901 0.002013320 0.014078356 -0.016374533 -0.006256529 0.002860737 -0.000065481 -0.007072266 -0.000046962 -0.000940064 0.004749033 0.003038384 0.001497416 0.004902305 -0.003063517 -0.000654280 -0.000469748 0.006231946 -0.001027969 -0.001662455 -0.000995932 -0.005191269 0.005108828 -0.002113417 0.002460798 -0.009732989 0.003331327 -0.000625611 0.030604704 0.009928524 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -857.511010950677 -857.511043233937 -0.000032283260 -857.511042572116 0.000000661821 -857.511043547216 -0.000000975100 -857.511043591006 -0.000000043790 -857.511043615034 -0.000000024028 -857.511043616126 -0.000000001092 -857.511043616257 -0.000000000131 -857.511043616261 -0.000000000004 -857.511043616 9 8.542304768434e+02 -3.283189619374e+03 9.391175965711e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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 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 -88.106262 -18.807259 -18.761103 -10.034700 -9.958206 -9.937542 -9.930016 -9.924344 -9.923954 -9.923573 -9.922711 -7.707386 -5.730773 -5.725310 -5.716709 -1.011208 -0.930171 -0.802579 -0.747720 -0.696554 -0.693364 -0.626479 -0.583915 -0.560886 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0.00011 0.41873 0.09083 -0.61805 0.00009 0.23539 0.06399 -0.05400 0.00047 0.01376 0.03185 0.05995 -0.00181 0.36204 -0.01792 -0.02720 -0.53260 -0.00085 -0.87374 0.91473 -1.08356 0.39915 -0.28047 -0.52022 0.35697 -0.54987 -0.48010 0.13603 -0.00590 0.83104 -0.33749 0.57278 -0.54642 -0.18227 -0.06118 0.21206 0.05558 -0.14858 0.33047 -0.00003 0.00366 0.00653 -0.04059 -0.02650 0.06477 -0.01965 -0.00341 0.05106 -0.04823 -0.00871 -0.02350 -0.01141 -0.00306 -0.00829 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 0.74105 1.22733 0.97798 1.00770 1.08274 0.85462 1.78999 1.79457 1.81061 0.21206 0.21147 0.20932 0.59367 0.65127 0.85110 0.33544 0.49523 0.92936 1.13236 0.85939 0.95232 0.89320 1.02301 1.15401 1.26786 0.24824 0.39470 0.51894 1.13254 0.85916 0.97510 0.85807 1.24962 1.09413 1.03022 0.39917 0.27690 0.38366 1.17431 0.81402 0.75391 0.43004 0.88096 0.92512 0.81698 -0.06937 -0.21769 0.23526 1.17448 0.81399 0.74924 0.65065 0.84489 0.93797 0.77467 -0.00693 0.00388 0.25747 1.17441 0.81397 0.75447 0.57674 0.92125 0.94786 0.73213 0.07244 0.16455 0.21391 1.17441 0.81401 0.75652 0.55727 0.93159 0.93514 0.73496 0.05824 0.13549 0.22019 1.17434 0.81409 0.74934 0.52979 0.92394 0.91573 0.78682 -0.04906 0.05359 0.25050 1.17436 0.81411 0.75188 0.52683 0.91262 0.92732 0.77942 -0.03005 0.12742 0.23063 1.17464 0.81387 0.80689 0.23315 0.90883 0.80292 0.72793 0.13943 0.09906 0.17961 1.17426 0.81437 0.72435 0.81880 0.92217 0.82282 0.95385 0.24321 0.14456 0.24341 0.51019 0.21873 0.51122 0.21278 0.51625 0.24026 0.51349 0.24037 0.50655 0.22427 0.50657 0.22440 0.50502 0.22948 0.47277 0.14434 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O C C C C C C C C H H H H H H H H 0.224507 -0.444047 -0.258578 0.256444 -0.200298 -0.371744 -0.317829 -0.149068 -0.214561 0.113654 -0.861799 0.271088 0.275996 0.243491 0.246145 0.269177 0.269029 0.265498 0.382893 0.00000 9.07967967e-01 -2.48303896e-03 -6.16668829e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3078 -0.0063 -0.1567 2.3131 -60.9730 -70.0013 -74.5522 13.2208 -2.8042 -1.4833 7.5359 -1.4925 -6.0434 13.2208 -2.8042 -1.4833 -80.0065 18.7145 33.9980 -11.5902 5.7932 8.6794 -32.8680 12.6291 11.1694 -3.9660 -2455.4072 -492.8289 -117.4085 259.6182 43.3452 43.1307 13.5586 111.7006 18.2853 -628.9558 -522.8144 -112.6089 -4.5342 36.9729 18.2055 0 -857.5110436 9.256E-9 9.474E-5 5.6027495,-1.1096335,-4.493116,9.8293528,-2.0848605,-1.1027783 C01 [X(C8H8O2S1)] 0.907968 -0.002483 -0.0616669 @ -0.000032014 -0.000064461 0.000018206 -0.000076382 -0.000032047 0.000062551 0.000092308 -0.000134000 0.000088384 -0.000117627 -0.000015395 0.000051476 -0.000340001 -0.000010456 -0.000014950 0.000010515 0.000008936 0.000023369 -0.000102911 0.000074577 0.000020458 0.000100402 0.000072490 0.000007614 0.000226932 -0.000013618 -0.000007289 0.000058800 0.000115979 -0.000208950 0.000233077 0.000241380 -0.000034922 -0.000028314 -0.000041602 0.000000855 0.000016297 0.000019115 -0.000013617 -0.000081347 -0.000081000 0.000003948 -0.000025562 0.000036803 -0.000012766 -0.000014768 -0.000096032 0.000023246 0.000015144 -0.000089478 0.000013787 -0.000089673 0.000001797 -0.000015681 0.000155124 0.000007012 -0.000005718 160.14939999999996 AuxInfo=1/0/N:11,6,7,8,9,4,5,10,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:19SOO1C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1;s4;s4;s5s6;s5s7;s2s3s4;s1;s6;s7;s8;s9;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000083230 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H8O2S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.14939999999996 0 1 AuxInfo=1/0/N:11,6,7,8,9,4,5,10,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:19SOO1C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1;s4;s4;s5s6;s5s7;s2s3s4;s1;s6;s7;s8;s9;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17337.inp" -scrdir="/scratch/" chk=000083230-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 000083230 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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| 0.000393 0.000109 0.006408 0.001806 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.423327e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 632.3305268459 134 308 134 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.14939999999996 AuxInfo=1/0/N:11,6,7,8,9,4,5,10,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:19SOO1C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1;s4;s4;s5s6;s5s7;s2s3s4;s1;s6;s7;s8;s9;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.816417 0.000000 6.950267 2.323123 0.000000 4.659713 2.404911 2.443152 0.000000 1.824578 5.057889 5.139830 2.837837 0.000000 4.163634 3.710496 2.905953 1.418403 2.446091 0.000000 4.092962 2.785259 3.715610 1.421419 2.451707 2.450568 0.000000 2.871052 4.859924 4.312405 2.455089 1.418447 1.407235 2.831503 0.000000 2.766225 4.189858 4.891519 2.450592 1.422597 2.823306 1.404600 2.455607 0.000000 6.140847 1.407930 1.257055 1.481178 4.318379 2.490780 2.542624 3.792766 3.822062 0.000000 1.876146 7.825641 7.407760 5.462614 2.893292 4.504507 5.339618 3.106665 4.229163 6.874174 0.000000 5.049457 4.054367 2.573503 2.168493 3.444004 1.095144 3.436411 2.179809 3.918306 2.670462 5.068105 0.000000 4.938803 2.423189 4.020838 2.176611 3.445712 3.438634 1.093384 3.924848 2.173497 2.764536 6.335495 4.333353 0.000000 3.058428 5.826773 4.960587 3.438601 2.192165 2.162123 3.925292 1.093898 3.454718 4.652467 2.597832 2.497982 5.018585 0.000000 2.859626 4.830261 5.851315 3.442832 2.185441 3.918884 2.169356 3.448244 1.095579 4.708721 4.607695 5.013880 2.504074 4.363241 0.000000 2.489931 7.767371 7.176858 5.396497 3.104987 4.338349 5.436452 3.027061 4.462464 6.741312 1.101036 4.780995 6.462272 2.376587 4.961382 0.000000 2.489928 7.765139 7.172693 5.394044 3.104120 4.334838 5.435487 3.023738 4.462468 6.738392 1.101036 4.776600 6.461786 2.371637 4.962684 1.814244 0.000000 2.411047 8.846981 8.503172 6.510965 3.831218 5.598089 6.277742 4.195556 5.068837 7.941524 1.100853 6.166829 7.224689 3.687403 5.270399 1.797716 1.797836 0.000000 7.778936 0.994585 2.377022 3.255012 6.000350 4.442153 3.775445 5.689017 5.179599 1.963573 8.716045 4.591971 3.388161 6.597966 5.821645 8.617287 8.614581 9.756041 0.000000 C8H8O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.14939999999996 AuxInfo=1/0/N:11,6,7,8,9,4,5,10,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:19SOO1C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1;s4;s4;s5s6;s5s7;s2s3s4;s1;s6;s7;s8;s9;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;; 2.9286704 0.4331818 0.3783025 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= 3741 NPrTT= 18782 LenC2= 3442 LenP2D= 11824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 8.31D-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= 129 129 130 130 130 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -857.250741280818 -857.210493481528 0.040247799290 -857.395018821748 -0.184525340220 -857.319786170907 0.075232650841 -857.486075080478 -0.166288909571 -857.509711031212 -0.023635950734 -857.510849610686 -0.001138579474 -857.510963781030 -0.000114170344 -857.511001803664 -0.000038022633 -857.511002485630 -0.000000681967 -857.511065227848 -0.000062742218 -857.511065388707 -0.000000160859 -857.511065292581 0.000000096126 -857.511065424797 -0.000000132216 -857.511065426691 -0.000000001894 -857.511065426910 -0.000000000219 -857.511065426958 -0.000000000048 -857.511065426966 -0.000000000008 -857.511065427 18 8.542304096133e+02 -3.283189551544e+03 9.391175496580e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 939524096 MDV= 898539278 LenX= 898539278 LenY= 898520881 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146454. 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.60D-15 1.67D-09 XBig12= 5.68D+02 2.03D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.60D-15 1.67D-09 XBig12= 1.12D+02 2.13D+00. 57 vectors produced by pass 2 Test12= 6.60D-15 1.67D-09 XBig12= 9.73D-01 1.42D-01. 57 vectors produced by pass 3 Test12= 6.60D-15 1.67D-09 XBig12= 7.25D-04 4.62D-03. 46 vectors produced by pass 4 Test12= 6.60D-15 1.67D-09 XBig12= 6.92D-08 4.78D-05. 11 vectors produced by pass 5 Test12= 6.60D-15 1.67D-09 XBig12= 8.40D-12 2.87D-07. 2 vectors produced by pass 6 Test12= 6.60D-15 1.67D-09 XBig12= 1.95D-15 8.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 287 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.822 0.451 108.968 -0.006 0.006 46.701 374.697 -21.603 245.360 -0.027 -0.006 67.967 (Enter /mnt/data/applications/G09/g09/l716.exe) PT535.300S 2017-06-15T09:12:53.000+02:00 -88.10626 -18.80726 -18.76111 -10.03470 -9.95821 -9.93754 -9.93002 -9.92435 -9.92396 -9.92358 -9.92271 -7.70738 -5.73077 -5.72530 -5.71671 -1.01121 -0.93017 -0.80258 -0.74772 -0.69655 -0.69337 -0.62648 -0.58392 -0.56089 -0.53047 -0.48474 -0.43811 -0.42058 -0.41518 -0.40169 -0.40148 -0.39590 -0.39140 -0.37759 -0.34868 -0.34257 -0.33276 -0.31718 -0.29624 -0.27520 -0.26493 -0.24351 -0.23162 -0.20033 -0.08881 -0.05240 -0.01007 0.00022 0.01757 0.04247 0.08473 0.09946 0.10494 0.13596 0.14055 0.14742 0.14794 0.15790 0.16900 0.19435 0.20050 0.21489 0.23164 0.23991 0.25383 0.25477 0.27537 0.29700 0.29770 0.31569 0.32511 0.34017 0.35731 0.37254 0.37812 0.38245 0.39067 0.39211 0.40615 0.41590 0.42574 0.43679 0.43969 0.46528 0.48686 0.48993 0.52725 0.58758 0.59285 0.60126 0.61268 0.62251 0.65510 0.66401 0.68419 0.69866 0.73808 0.79111 0.81448 0.82164 0.83561 0.85827 0.89238 0.92787 0.92975 0.96875 1.00702 1.03714 1.04810 1.05838 1.07622 1.08585 1.14259 1.21540 1.30007 1.33140 1.45240 1.57806 1.72229 5.10827 5.12726 5.21996 7.42295 22.24877 22.47087 22.52441 22.55520 22.57230 22.63933 22.70630 22.76574 41.46206 41.54652 191.67634 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O C C C C C C C C H H H H H H H H 0.224443 -0.444042 -0.258565 0.256346 -0.200272 -0.371757 -0.317748 -0.149074 -0.214548 0.113660 -0.861758 0.271111 0.275970 0.243492 0.246157 0.269172 0.269026 0.265488 0.382899 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O O C C C C C C C C 0.224443 -0.061143 -0.258565 0.256346 -0.200272 -0.100645 -0.041778 0.094418 0.031609 0.113660 -0.058072 0.00000 9.09938583e-01 9.91603560e-03 1.65041042e-03 1.96821554e+02 4.50896785e-01 1.08968270e+02 -5.55047461e-03 5.68352957e-03 4.67005709e+01 -5.3968 0.0017 0.0017 0.0018 3.3257 12.9351 49.8165 78.3840 85.8310 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 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 49.7632 78.3825 85.8271 138.6344 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