Gaussian 09 GINC-KIMIK2133 CBGUSER 000074759 EM64L-G09RevD.01 6-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 397.89273999999983 0 1 AuxInfo=1/0/N:8,9,7,6,11,10,13,12,2,1,4,5,3/E:(1,2)(5,6)(9,10)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19IIOOO1C3CC3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s6;s6;s1s9;s2s8;s3s10s11;s4s5s7;s7;s7;s8;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28240.inp" -scrdir="/scratch/" chk=000074759.chk nprocshared=8 mem=31GB #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 000074759 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 127 127 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 126.9004000 126.9004000 15.9949146 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 5 5 0 0 0 0 0 0 0 0 0 0 0 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 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 11 10 11 12 18 13 19 13 7 8 9 13 14 15 11 16 10 17 12 12 2.0922 2.0922 1.3659 0.9727 1.3565 0.981 1.2246 1.4914 1.3948 1.3949 1.5079 1.0961 1.0962 1.3949 1.0879 1.3948 1.0879 1.3948 1.395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 7 7 8 6 6 6 13 13 14 6 6 11 6 6 10 1 1 9 2 2 8 3 3 10 4 4 5 3 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 18 19 8 9 9 13 14 15 14 15 15 11 16 16 10 17 17 9 12 12 8 12 12 10 11 11 5 7 7 108.494 111.9072 120.0026 120.0065 119.9908 111.1002 110.4059 110.217 108.6627 108.7045 107.6598 120.0073 119.387 120.6056 120.0101 119.3747 120.6152 118.2265 121.7753 119.9982 118.2186 121.7888 119.9925 120.0067 119.9923 120.001 123.2348 112.8174 123.9289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 19 19 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 14 14 15 15 6 6 16 16 6 6 17 17 1 1 9 9 2 2 8 8 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 10 11 5 7 13 14 15 13 14 15 11 16 11 16 10 17 10 17 4 5 4 5 4 5 2 12 2 12 1 12 1 12 3 11 3 11 3 10 3 10 -0.0086 179.9961 0.5737 179.0465 -89.9883 149.3807 30.5693 89.9928 -30.6382 -149.4495 179.9892 0.1173 0.0081 -179.8639 -179.9926 -0.1109 -0.0115 179.8702 177.286 -4.2535 -61.0594 117.4011 55.839 -125.7005 179.9932 -0.0001 -0.1364 179.8703 -179.9978 0.0069 0.1219 -179.8734 0.0107 -179.994 -179.9941 0.0011 -0.0023 -179.9976 179.9907 -0.0045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 114 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= 3916 NPrTT= 19567 LenC2= 3736 LenP2D= 13159. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 144 RedAO= T EigKep= 5.11D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00160 0.01582 0.01865 0.02112 0.02131 0.02154 0.02156 0.02161 0.02164 0.02175 0.02259 0.02316 0.03965 0.05242 0.06628 0.09660 0.13195 0.13855 0.14502 0.15436 0.15646 0.16093 0.17048 0.20201 0.21144 0.23534 0.23568 0.24149 0.24625 0.25001 0.25324 0.26475 0.28981 0.31770 0.33817 0.34140 0.34534 0.35063 0.35233 0.35747 0.42588 0.43736 0.45831 0.46253 0.47853 0.48245 0.51357 0.52299 0.53240 0.87822 RFO step: Lambda=-3.32562882D-08. 1 2 0.00056663 0.00000016 0.00000053 0.00000052 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 D36 D37 D38 D39 D40 4.08243 4.04359 2.61966 1.88302 2.64314 1.88325 2.36307 2.88873 2.67469 2.67764 2.87790 2.09199 2.07916 2.66215 2.06738 2.65601 2.06631 2.69013 2.68276 1.93392 1.91116 2.09578 2.10898 2.07833 1.96088 1.91509 1.93047 1.86337 1.90492 1.88655 2.10756 2.09247 2.08315 2.08893 2.08804 2.10603 2.08277 2.06981 2.13060 2.09125 2.08041 2.11153 2.16820 2.06558 2.04940 2.13517 1.94377 2.20424 -0.00551 3.13560 0.01296 -3.13014 -2.17591 2.03729 -0.04247 0.98086 -1.08913 3.11429 -3.12162 0.02124 0.00507 -3.13526 3.12194 -0.03969 -0.00462 3.11693 2.03521 -1.10797 -2.14781 0.99220 -0.11264 3.02736 3.14121 -0.00188 -0.00164 3.13845 -3.13819 0.00105 0.02365 -3.12029 -0.00068 3.14138 -3.13995 0.00211 -0.00274 3.13841 3.14034 -0.00170 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00006 -0.00003 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00002 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00006 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 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 -0.00002 0.00000 0.00005 0.00002 -0.00002 0.00002 0.00005 0.00005 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00001 -0.00006 -0.00008 0.00006 -0.00008 0.00003 -0.00013 -0.00008 0.00002 0.00013 -0.00001 0.00006 -0.00002 0.00003 -0.00001 0.00000 -0.00004 0.00005 0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00010 -0.00008 -0.00005 -0.00002 0.00014 0.00011 0.00038 0.00034 0.00029 0.00034 0.00031 0.00026 -0.00002 0.00001 0.00001 0.00004 -0.00002 -0.00004 -0.00005 -0.00007 0.00027 0.00024 0.00019 0.00016 0.00033 0.00031 0.00001 0.00006 -0.00002 0.00002 0.00004 0.00002 0.00006 0.00004 0.00005 0.00002 0.00007 0.00004 -0.00006 -0.00003 -0.00011 -0.00008 0.00004 0.00000 -0.00002 0.00002 0.00006 0.00002 -0.00001 0.00015 -0.00004 0.00003 -0.00004 -0.00003 -0.00004 0.00002 0.00000 -0.00006 0.00001 0.00002 -0.00002 -0.00002 -0.00011 -0.00005 0.00005 0.00000 0.00000 0.00005 -0.00012 0.00009 -0.00007 0.00006 0.00000 0.00003 -0.00002 0.00000 -0.00004 0.00004 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00011 0.00009 0.00002 -0.00010 -0.00016 0.00010 -0.00013 0.00061 0.00046 0.00043 0.00020 0.00006 0.00003 -0.00050 -0.00045 -0.00010 -0.00005 0.00054 0.00067 0.00014 0.00026 -0.00020 -0.00044 -0.00008 -0.00032 0.00000 -0.00024 0.00017 0.00001 0.00012 -0.00004 -0.00019 -0.00010 -0.00032 -0.00022 0.00005 0.00011 -0.00004 0.00001 -0.00008 -0.00013 0.00008 0.00004 0.00002 -0.00001 0.00003 0.00004 0.00004 0.00004 0.00004 0.00020 -0.00008 0.00002 -0.00007 -0.00004 -0.00005 0.00004 0.00000 -0.00008 0.00004 0.00003 -0.00004 -0.00008 -0.00019 0.00001 -0.00003 0.00003 -0.00012 -0.00003 -0.00009 0.00022 -0.00008 0.00012 -0.00003 0.00006 -0.00003 -0.00001 -0.00008 0.00009 0.00005 -0.00005 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00013 0.00019 -0.00005 -0.00016 -0.00018 0.00024 -0.00002 0.00098 0.00080 0.00073 0.00055 0.00036 0.00029 -0.00052 -0.00044 -0.00009 -0.00001 0.00053 0.00063 0.00010 0.00019 0.00007 -0.00020 0.00011 -0.00016 0.00033 0.00006 0.00018 0.00007 0.00010 -0.00001 -0.00015 -0.00008 -0.00025 -0.00018 0.00011 0.00013 0.00003 0.00006 -0.00014 -0.00016 -0.00003 -0.00005 4.08245 4.04358 2.61969 1.88305 2.64318 1.88329 2.36311 2.88894 2.67461 2.67767 2.87783 2.09194 2.07912 2.66220 2.06739 2.65594 2.06635 2.69016 2.68273 1.93384 1.91096 2.09579 2.10895 2.07836 1.96076 1.91506 1.93037 1.86359 1.90484 1.88667 2.10753 2.09253 2.08312 2.08893 2.08796 2.10612 2.08281 2.06977 2.13060 2.09123 2.08042 2.11154 2.16820 2.06559 2.04940 2.13504 1.94396 2.20419 -0.00567 3.13543 0.01320 -3.13017 -2.17492 2.03809 -0.04175 0.98141 -1.08876 3.11458 -3.12214 0.02080 0.00498 -3.13527 3.12247 -0.03907 -0.00453 3.11712 2.03528 -1.10817 -2.14770 0.99203 -0.11231 3.02743 3.14139 -0.00181 -0.00154 3.13844 -3.13835 0.00097 0.02340 -3.12046 -0.00058 3.14151 -3.13992 0.00217 -0.00288 3.13825 3.14031 -0.00174 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000014 0.002072 0.000567 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.435880e-08 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 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 11 10 11 12 18 13 19 13 7 8 9 13 14 15 11 16 10 17 12 12 2.1603 2.1398 1.3863 0.9964 1.3987 0.9966 1.2505 1.5287 1.4154 1.4169 1.5229 1.107 1.1002 1.4087 1.094 1.4055 1.0934 1.4236 1.4197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 12 13 7 7 8 6 6 6 13 13 14 6 6 11 6 6 10 1 1 9 2 2 8 3 3 10 4 4 5 3 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 18 19 8 9 9 13 14 15 14 15 15 11 16 16 10 17 17 9 12 12 8 12 12 10 11 11 5 7 7 110.8055 109.5011 120.0796 120.8355 119.0793 112.3502 109.7266 110.6075 106.7631 109.1438 108.0912 120.7544 119.8897 119.3559 119.6871 119.6361 120.6667 119.3338 118.5915 122.0746 119.8195 119.1986 120.9818 124.2287 118.3493 117.4221 122.3364 111.3698 126.2937 -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 = 0.0001|-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 18 18 19 19 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 14 14 15 15 6 6 16 16 6 6 17 17 1 1 9 9 2 2 8 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 12 12 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 10 11 5 7 13 14 15 13 14 15 11 16 11 16 10 17 10 17 4 5 4 5 4 5 2 12 2 12 1 12 1 12 3 11 3 11 3 10 3 -0.316 179.6569 0.7425 -179.3441 -124.6703 116.7282 -2.4335 56.1991 -62.4024 178.4359 -178.8556 1.2168 0.2902 -179.6374 178.8742 -2.2742 -0.2649 178.5867 116.6087 -63.4821 -123.0605 56.8487 -6.454 173.4552 179.9781 -0.1078 -0.0939 179.8202 -179.8053 0.0603 1.3552 -178.7792 -0.0392 179.9876 -179.9058 0.1211 -0.1573 179.8175 179.9281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.89273999999983 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.03736 0.97402 0.99632 0.78245 1.06555 0.70466 0.38665 0.84211 0.02057 0.01167 0.02459 1.03488 0.96481 1.01647 0.76305 1.05650 0.72830 0.37136 0.83620 0.02832 0.01881 0.02988 1.13225 0.85944 0.94843 0.89149 1.04742 1.14532 1.28829 0.27188 0.29475 0.49990 1.13228 0.85945 0.95134 0.86616 1.02595 1.26728 1.18650 0.21520 0.50584 0.38120 1.13250 0.85918 0.97592 0.84226 1.28378 1.00756 1.10327 0.42437 0.35870 0.21864 1.17431 0.81401 0.75694 0.32834 0.89274 0.92070 0.80657 -0.11237 -0.28912 0.15689 1.17414 0.81411 0.72506 0.70694 0.88185 0.95848 0.89545 0.09400 0.27966 0.15656 1.17436 0.81396 0.75556 0.51950 0.90492 0.94761 0.78078 0.06939 0.15303 0.20928 1.17435 0.81397 0.75507 0.51794 0.90228 0.94741 0.78528 0.06843 0.15387 0.20951 1.17437 0.81397 0.73225 0.72552 0.91549 0.80488 0.87333 0.25841 -0.02184 0.32254 1.17438 0.81398 0.73331 0.73391 0.91377 0.82191 0.85036 0.17938 0.00152 0.29457 1.17434 0.81392 0.77527 0.25125 0.79579 0.94810 0.83522 0.04334 -0.40639 0.13638 1.17459 0.81402 0.81065 0.19163 0.81995 0.72481 0.91748 0.07045 0.18174 0.10951 0.50978 0.22399 0.50973 0.22475 0.51683 0.22326 0.51758 0.22829 0.48717 0.18167 0.47655 0.13952 -2.5684 1.7342 1.5486 3.4644 -94.1183 -96.4590 -108.8887 6.6971 -0.2621 -0.4474 5.7037 3.3630 -9.0667 6.6971 -0.2621 -0.4474 -255.9814 3.6697 16.5524 -50.9714 25.1599 -25.8850 -68.1562 -0.1126 2.0194 -4.5229 -3118.3409 -2411.7841 -313.0277 88.9095 208.3024 -0.3355 -1.8118 25.2358 -3.5763 -923.8543 -635.8155 -501.9222 -10.3127 -9.1480 1.5301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.89273999999983 AuxInfo=1/0/N:8,9,7,6,11,10,13,12,2,1,4,5,3/E:(1,2)(5,6)(9,10)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19IIOOO1C3CC3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s6;s6;s1s9;s2s8;s3s10s11;s4s5s7;s7;s7;s8;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.160534 0.000000 3.323086 3.188303 0.000000 7.115698 7.056936 7.392186 0.000000 5.487588 7.392833 6.730034 2.321882 0.000000 4.440706 4.433968 4.248577 3.489618 3.135749 0.000000 5.650026 5.626522 5.776670 2.414119 2.477398 1.528653 0.000000 4.961329 3.092111 3.708292 4.263325 4.428033 1.415384 2.551259 0.000000 3.101203 4.964314 3.763344 4.292145 3.133389 1.416947 2.562228 2.441414 0.000000 2.160332 4.419854 2.483612 5.518058 4.414685 2.440457 3.848204 2.800998 1.405502 0.000000 4.432439 2.139773 2.409599 5.504581 5.414998 2.455017 3.852111 1.408750 2.824568 2.429693 0.000000 3.104357 3.091588 1.386265 6.068920 5.439593 2.863311 4.391763 2.461505 2.475256 1.423555 1.419657 0.000000 5.919494 6.666917 6.536480 1.398691 1.250485 2.535071 1.522918 3.658284 3.096671 4.422723 4.840142 5.182163 0.000000 5.805306 6.265589 6.235714 3.139715 2.764005 2.169029 1.107031 3.248850 2.881151 4.192548 4.461846 4.872241 2.125392 0.000000 6.564973 5.486448 6.231086 2.411378 3.326065 2.175145 1.100246 2.632953 3.467996 4.615456 4.039905 4.882119 2.151466 1.786762 0.000000 6.055306 3.141665 4.574750 4.206747 4.896726 2.177948 2.752401 1.094012 3.435201 3.894977 2.166224 3.445568 3.909839 3.483962 2.371647 0.000000 3.165377 6.057575 4.656288 4.245620 2.548843 2.176153 2.765369 3.432613 1.093446 2.176871 3.917868 3.464380 2.910242 2.851748 3.827316 4.339931 0.000000 2.666957 4.182712 0.996449 7.827177 6.890330 4.721845 6.233770 4.432499 3.950163 2.552786 3.253472 1.973813 6.873845 6.618888 6.819382 5.384471 4.672257 0.000000 7.466313 7.845520 7.996893 0.996572 2.403136 4.269009 3.284108 5.106248 4.866092 6.064107 6.265528 6.710154 1.969804 3.928456 3.400069 5.119989 4.670968 8.359122 0.000000 0.3026397 0.1922059 0.1197788 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 142 142 142 142 142 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 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 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 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= 3916 NPrTT= 19567 LenC2= 3722 LenP2D= 13054. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 144 RedAO= T EigKep= 5.44D-04 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 142 142 142 142 142 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -556.058428689929 -556.003147337789 0.055281352139 -556.218611873660 -0.215464535871 -556.150236162305 0.068375711355 -556.276378656543 -0.126142494238 -556.302664122092 -0.026285465549 -556.303228357713 -0.000564235620 -556.303367758718 -0.000139401005 -556.303378979035 -0.000011220317 -556.303380942068 -0.000001963033 -556.303380997386 -0.000000055318 -556.303381024660 -0.000000027273 -556.303381025126 -0.000000000467 -556.303381025218 -0.000000000091 -556.303381025259 -0.000000000041 -556.303381025260 -0.000000000001 -556.303381025 16 5.386754343463e+02 -2.672868717594e+03 8.871329235222e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109072. IVT= 82812 IEndB= 82812 NGot= 4160749568 MDV= 4106164737 LenX= 4106164737 LenY= 4106143560 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. -1.01049218e+00 6.82284111e-01 6.09258721e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 53 53 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.010404768 0.017107666 -0.002479096 0.010084085 -0.011077161 -0.002509566 0.012307864 -0.025002259 -0.002894829 -0.023435388 -0.002647609 0.020983059 0.009095959 0.001572442 -0.040479018 -0.003829848 0.001081587 0.005564626 -0.004220177 -0.002276125 0.006357791 -0.000765266 -0.005034991 0.000262889 -0.002406666 0.008080218 0.000900268 -0.021915964 0.003755961 0.005209203 -0.007809270 -0.008643010 0.001528364 0.013956856 0.002395034 -0.003784656 0.012118902 0.002681388 0.015510656 -0.004849134 0.003013807 0.004315856 -0.004651647 -0.002625191 0.004714781 -0.000733240 -0.004364704 0.000219017 -0.001497451 0.003950511 0.000336284 0.013334180 0.017760305 -0.003405767 -0.005188563 0.000272131 -0.010349863 0.040479018 0.010595202 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -556.314908306973 -556.316170304868 -0.001261997895 -556.316156610293 0.000013694575 -556.316177550865 -0.000020940573 -556.316179926318 -0.000002375453 -556.316180268862 -0.000000342543 -556.316180287273 -0.000000018411 -556.316180290446 -0.000000003173 -556.316180290582 -0.000000000137 -556.316180290606 -0.000000000023 -556.316180290607 -0.000000000001 -556.316180291 11 5.378876853581e+02 -2.645417248299e+03 8.738486658159e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109072. IVT= 82812 IEndB= 82812 NGot= 4160749568 MDV= 4106164737 LenX= 4106164737 LenY= 4106143560 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 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 -18.827427 -18.813543 -18.782814 -10.055882 -10.003335 -9.975336 -9.967941 -9.945314 -9.939955 -9.934986 -9.933356 -1.033110 -0.998033 -0.953054 -0.814468 -0.745075 -0.728604 -0.680146 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.03858 0.96777 0.99665 0.78549 1.04646 0.72993 0.42710 0.82418 0.02242 0.00998 0.02546 1.03597 0.96017 0.98324 0.78016 1.06113 0.69395 0.41396 0.84752 0.02602 0.01929 0.03119 1.13231 0.85940 0.95040 0.90075 1.03339 1.14605 1.27716 0.27813 0.32019 0.48957 1.13239 0.85935 0.95811 0.88279 1.11246 1.18611 1.14105 0.34611 0.41602 0.37062 1.13254 0.85916 0.97757 0.85336 1.17305 1.05883 1.14261 0.41944 0.23225 0.38438 1.17438 0.81405 0.75494 0.37838 0.87024 0.90831 0.80635 -0.09464 -0.26929 0.18654 1.17419 0.81417 0.72440 0.71361 0.86483 0.95449 0.89095 0.08881 0.23895 0.15245 1.17439 0.81400 0.75477 0.54002 0.89388 0.93765 0.78294 0.09158 0.16298 0.22092 1.17437 0.81399 0.75383 0.55046 0.89653 0.94642 0.77838 0.05237 0.13894 0.18794 1.17448 0.81398 0.73441 0.72189 0.90670 0.77631 0.85511 0.18230 0.02418 0.31043 1.17447 0.81399 0.73594 0.72262 0.89486 0.80337 0.84444 0.18406 0.02819 0.28434 1.17441 0.81399 0.77234 0.29028 0.78467 0.92975 0.82887 0.03992 -0.32849 0.14160 1.17471 0.81395 0.81264 0.23998 0.78382 0.82573 0.80212 0.12490 0.06506 0.14102 0.50389 0.23989 0.50923 0.23740 0.51307 0.22939 0.50782 0.20612 0.47226 0.17960 0.47188 0.14746 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 I I O O O C C C C C C C C H H H H H H 0.125978 0.147404 -0.387354 -0.405014 -0.233190 0.470743 -0.616826 -0.373113 -0.293226 -0.499802 -0.486293 0.552657 0.216057 0.256219 0.253364 0.257545 0.286060 0.348138 0.380653 0.00000 -7.08111235e-01 1.33082531e-01 1.67673993e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7998 0.3383 0.4262 1.8803 -96.5943 -104.8222 -102.9001 9.5497 -1.3044 -1.1179 4.8446 -3.3833 -1.4613 9.5497 -1.3044 -1.1179 -235.7649 -21.2373 2.7236 -30.1959 11.9079 -25.0979 -85.2814 -2.9813 3.4914 -10.0277 -3300.7900 -2555.1337 -304.4537 230.8435 151.0693 163.8526 151.8894 71.3240 193.1585 -1033.2742 -596.4582 -518.1437 44.6510 -14.8904 59.0485 0 -556.3161803 7.041E-9 2.688E-5 3.6018341,-2.515423,-1.0864111,7.0999349,-0.9698135,-0.8311398 C01 [X(C8H6I2O3)] -0.7081112 0.1330825 0.167674 @ 0.000000019 0.000003923 0.000000437 -0.000000643 0.000002925 -0.000006556 0.000011623 -0.000011244 0.000006425 -0.000025976 -0.000016984 -0.000002374 -0.000009409 0.000021238 0.000003157 0.000079382 -0.000021498 0.000000966 -0.000100115 0.000028052 0.000035536 -0.000045612 0.000020649 0.000006981 0.000045808 0.000002727 -0.000023350 -0.000043805 0.000007754 0.000007921 0.000028714 0.000018935 -0.000015638 -0.000006598 -0.000020171 0.000007121 0.000048938 -0.000077352 0.000002701 0.000021571 -0.000008552 -0.000001460 0.000009235 0.000010705 -0.000023364 0.000008002 -0.000003092 0.000000619 -0.000019256 0.000007327 0.000017809 -0.000000307 0.000017889 -0.000004264 -0.000001572 0.000016769 -0.000012665 397.89273999999983 AuxInfo=1/0/N:8,9,7,6,11,10,13,12,2,1,4,5,3/E:(1,2)(5,6)(9,10)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19IIOOO1C3CC3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s6;s6;s1s9;s2s8;s3s10s11;s4s5s7;s7;s7;s8;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000074759 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H6I2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 397.89273999999983 0 1 AuxInfo=1/0/N:8,9,7,6,11,10,13,12,2,1,4,5,3/E:(1,2)(5,6)(9,10)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19IIOOO1C3CC3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s6;s6;s1s9;s2s8;s3s10s11;s4s5s7;s7;s7;s8;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16176.inp" -scrdir="/scratch/" chk=000074759-Freq.chk nprocshared=8 mem=31GB #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 000074759 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 127 127 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 126.9004000 126.9004000 15.9949146 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 5 5 0 0 0 0 0 0 0 0 0 0 0 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| 0.000129 0.000040 0.028020 0.010464 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.244452e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 677.3647193855 144 326 144 46 46 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 0 397.89273999999983 AuxInfo=1/0/N:8,9,7,6,11,10,13,12,2,1,4,5,3/E:(1,2)(5,6)(9,10)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19IIOOO1C3CC3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s6;s6;s1s9;s2s8;s3s10s11;s4s5s7;s7;s7;s8;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.160534 0.000000 3.323086 3.188303 0.000000 7.115698 7.056936 7.392186 0.000000 5.487588 7.392834 6.730034 2.321882 0.000000 4.440705 4.433969 4.248577 3.489618 3.135749 0.000000 5.650026 5.626522 5.776670 2.414119 2.477398 1.528652 0.000000 4.961329 3.092111 3.708292 4.263325 4.428033 1.415384 2.551259 0.000000 3.101203 4.964313 3.763343 4.292145 3.133389 1.416947 2.562228 2.441414 0.000000 2.160331 4.419855 2.483613 5.518057 4.414684 2.440457 3.848203 2.800998 1.405501 0.000000 4.432439 2.139773 2.409599 5.504581 5.414998 2.455017 3.852111 1.408750 2.824568 2.429694 0.000000 3.104357 3.091588 1.386265 6.068920 5.439593 2.863311 4.391763 2.461505 2.475256 1.423555 1.419657 0.000000 5.919495 6.666918 6.536480 1.398691 1.250485 2.535072 1.522918 3.658284 3.096672 4.422722 4.840143 5.182163 0.000000 5.805306 6.265590 6.235714 3.139714 2.764005 2.169030 1.107032 3.248850 2.881151 4.192547 4.461847 4.872241 2.125391 0.000000 6.564973 5.486448 6.231086 2.411378 3.326065 2.175146 1.100247 2.632952 3.467996 4.615456 4.039905 4.882119 2.151466 1.786763 0.000000 6.055307 3.141665 4.574751 4.206747 4.896726 2.177948 2.752401 1.094013 3.435201 3.894978 2.166224 3.445568 3.909839 3.483962 2.371647 0.000000 3.165378 6.057575 4.656288 4.245619 2.548843 2.176152 2.765368 3.432613 1.093446 2.176871 3.917868 3.464380 2.910241 2.851747 3.827316 4.339930 0.000000 2.666956 4.182712 0.996450 7.827177 6.890330 4.721845 6.233770 4.432500 3.950163 2.552787 3.253472 1.973813 6.873846 6.618888 6.819382 5.384472 4.672257 0.000000 7.466313 7.845520 7.996893 0.996572 2.403135 4.269009 3.284109 5.106248 4.866092 6.064106 6.265529 6.710154 1.969804 3.928456 3.400070 5.119989 4.670968 8.359122 0.000000 C8H6I2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.89273999999983 AuxInfo=1/0/N:8,9,7,6,11,10,13,12,2,1,4,5,3/E:(1,2)(5,6)(9,10)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19IIOOO1C3CC3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s6;s6;s1s9;s2s8;s3s10s11;s4s5s7;s7;s7;s8;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.3026397 0.1922059 0.1197788 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= 19567 LenC2= 3722 LenP2D= 13054. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 144 RedAO= T EigKep= 5.44D-04 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 142 142 142 142 142 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -556.093005207780 -556.036050595361 0.056954612420 -556.228810362742 -0.192759767382 -556.133209696650 0.095600666092 -556.295667388081 -0.162457691431 -556.314955874574 -0.019288486493 -556.316038957220 -0.001083082645 -556.316156251847 -0.000117294628 -556.316167330763 -0.000011078916 -556.316169569654 -0.000002238892 -556.316169629608 -0.000000059953 -556.316169657961 -0.000000028353 -556.316169658560 -0.000000000599 -556.316169658695 -0.000000000135 -556.316169658728 -0.000000000034 -556.316169658725 0.000000000004 -556.316169659 16 5.378876750814e+02 -2.645417175966e+03 8.738486118400e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109304. IVT= 83044 IEndB= 83044 NGot= 4160749568 MDV= 4106164505 LenX= 4106164505 LenY= 4106143328 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. 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= 4160749230 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032223. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.51D-15 1.67D-09 XBig12= 4.06D+02 1.09D+01. AX will form 60 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.51D-15 1.67D-09 XBig12= 1.17D+02 2.54D+00. 57 vectors produced by pass 2 Test12= 7.51D-15 1.67D-09 XBig12= 5.90D-01 1.52D-01. 57 vectors produced by pass 3 Test12= 7.51D-15 1.67D-09 XBig12= 7.13D-04 2.82D-03. 52 vectors produced by pass 4 Test12= 7.51D-15 1.67D-09 XBig12= 1.60D-07 4.13D-05. 12 vectors produced by pass 5 Test12= 7.51D-15 1.67D-09 XBig12= 1.87D-11 7.66D-07. 2 vectors produced by pass 6 Test12= 7.51D-15 1.67D-09 XBig12= 3.25D-15 6.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 297 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.161 -7.719 168.304 2.577 9.054 58.867 381.166 -25.653 300.889 10.591 27.674 90.778 (Enter /mnt/data/applications/G09/g09/l716.exe) PT556.500S Tue Jun 6 13:22:32 2017 -18.82743 -18.81354 -18.78282 -10.05588 -10.00334 -9.97533 -9.96794 -9.94531 -9.93995 -9.93498 -9.93335 -1.03311 -0.99803 -0.95306 -0.81447 -0.74508 -0.72860 -0.68015 -0.65818 -0.64019 -0.59083 -0.56803 -0.54591 -0.51648 -0.47247 -0.45206 -0.44307 -0.43022 -0.40466 -0.39298 -0.39023 -0.38585 -0.37420 -0.35460 -0.34650 -0.33753 -0.31660 -0.31294 -0.29256 -0.29034 -0.26465 -0.25663 -0.24902 -0.23522 -0.22466 -0.21191 -0.09763 -0.07130 -0.06673 -0.06125 -0.04883 0.01289 0.02444 0.03451 0.03946 0.04508 0.04983 0.05351 0.06465 0.07261 0.09891 0.10367 0.12224 0.13899 0.14885 0.15162 0.16709 0.17835 0.19725 0.19964 0.22594 0.25317 0.26746 0.27695 0.29618 0.30163 0.31614 0.32997 0.33964 0.35175 0.35228 0.36326 0.38143 0.38605 0.39564 0.41027 0.41417 0.41788 0.42577 0.43670 0.45708 0.46721 0.48352 0.48635 0.51037 0.52149 0.56644 0.58668 0.61495 0.62208 0.63317 0.66471 0.68684 0.69202 0.71406 0.74480 0.76593 0.77277 0.77534 0.79095 0.82103 0.84432 0.85846 0.90748 0.93067 0.93953 0.97150 0.98757 1.01197 1.02896 1.03914 1.10506 1.11496 1.14150 1.21183 1.27598 1.29386 1.37598 1.56624 1.64508 1.72566 12.77511 13.70441 22.23643 22.39870 22.51570 22.54646 22.60838 22.63345 22.67627 22.76477 41.43010 41.50294 41.51099 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 I I O O O C C C C C C C C H H H H H H 0.125949 0.147363 -0.387354 -0.405042 -0.233174 0.470928 -0.616859 -0.373283 -0.293324 -0.499802 -0.486211 0.552707 0.216065 0.256211 0.253355 0.257580 0.286086 0.348154 0.380651 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 I I O O O C C C C C C C C 0.125949 0.147363 -0.039199 -0.024391 -0.233174 0.470928 -0.107293 -0.115703 -0.007238 -0.499802 -0.486211 0.552707 0.216065 0.00000 3.44075908e-01 6.37851060e-01 1.49304541e-01 2.04160810e+02 -7.71912891e+00 1.68303806e+02 2.57748565e+00 9.05373546e+00 5.88674381e+01 -2.3504 0.0004 0.0005 0.0005 2.4414 6.9564 21.0851 23.0019 68.6275 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 21.0056 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