Gaussian 09 GINC-KIMIK2024 CBGUSER 000069258 EM64L-G09RevD.01 3-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 254.9888699999999 0 1 AuxInfo=1/0/N:11,8,6,9,5,4,7,10,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18IOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s4;s1s5;s6;s7s8;s2s3s4;s2;s5;s6;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21068.inp" -scrdir="/scratch/" chk=000069258.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 000069258 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 127 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 126.9004000 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 5 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 11 11 11 7 10 11 10 5 6 10 7 12 8 13 9 9 14 15 16 17 18 2.0779 1.3682 1.4317 1.238 1.3949 1.3949 1.4544 1.395 1.0879 1.3949 1.0868 1.3949 1.3948 1.0861 1.0871 1.094 1.0931 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 6 4 4 7 4 4 8 1 1 5 6 6 9 7 7 8 2 2 3 2 2 2 16 16 17 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 6 10 10 7 12 12 8 13 13 5 9 9 9 14 14 8 15 15 3 4 4 16 17 18 17 18 18 116.8641 120.0004 120.0777 119.9218 119.9977 119.7581 120.244 120.0086 121.6758 118.3109 120.0003 120.0109 119.9888 119.9885 120.0083 120.003 120.016 121.1909 118.7931 123.988 111.5677 124.4443 110.1481 108.1526 110.154 108.8133 110.6962 108.8155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 10 6 6 10 10 5 5 10 10 5 5 6 6 4 4 12 12 4 4 13 13 1 1 5 5 6 6 14 14 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 11 11 11 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 3 4 16 17 18 7 12 7 12 8 13 8 13 2 3 2 3 1 9 1 9 9 14 9 14 8 15 8 15 7 15 7 15 0.0019 -179.9458 -61.2301 179.9674 61.1587 0.0001 179.836 179.9151 -0.2489 -0.0011 179.1982 -179.9163 -0.7169 150.0266 -29.9207 -30.0583 149.9944 -179.9633 -0.0035 0.2016 -179.8386 0.0055 179.8114 -179.2205 0.5854 179.9677 0.0145 0.008 -179.9453 -0.009 179.9454 -179.8148 0.1396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 108 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 18 18 18 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= 3160 NPrTT= 15990 LenC2= 3038 LenP2D= 10891. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 8.40D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00484 0.01272 0.01925 0.02093 0.02122 0.02154 0.02155 0.02156 0.02157 0.02158 0.02164 0.02174 0.05938 0.10161 0.10752 0.12669 0.15642 0.15998 0.16002 0.16016 0.16023 0.16185 0.16577 0.21723 0.22072 0.23566 0.24646 0.24996 0.25104 0.25214 0.28208 0.34355 0.34419 0.34568 0.35046 0.35101 0.35266 0.35409 0.36303 0.38794 0.42442 0.42578 0.46399 0.46476 0.46522 0.49736 0.50791 0.90115 RFO step: Lambda=-8.85068104D-07. 1 2 3 0.00233504 0.00000431 0.00000000 0.00001155 0.00001099 0.00001099 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 4.07166 2.64187 2.80301 2.37178 2.68297 2.67885 2.82292 2.65849 2.06669 2.66531 2.06540 2.67167 2.67521 2.06919 2.06737 2.08394 2.07637 2.08395 2.01057 2.10047 2.04538 2.13733 2.07966 2.07051 2.13301 2.08662 2.08295 2.11362 2.08127 2.08596 2.11595 2.10608 2.09690 2.08021 2.07758 2.10586 2.09974 2.14207 1.95472 2.18639 1.92250 1.82824 1.92248 1.94234 1.90521 1.94222 -0.00050 -3.14133 -1.05151 3.14130 1.05107 -0.00031 -3.14148 3.14110 -0.00007 -0.00021 -3.14149 3.14158 0.00029 3.13957 -0.00124 -0.00221 3.14017 -3.14102 0.00068 0.00013 -3.14135 0.00037 -3.14120 -3.14154 0.00008 3.14118 -0.00026 -0.00052 3.14122 -0.00001 3.14144 3.14155 -0.00019 0.00001 -0.00018 -0.00040 0.00030 0.00000 -0.00006 -0.00005 0.00004 -0.00001 -0.00003 0.00004 0.00007 0.00002 0.00001 -0.00001 0.00004 -0.00001 0.00004 0.00021 0.00006 0.00003 -0.00009 0.00001 0.00001 -0.00002 -0.00004 0.00001 0.00003 0.00002 0.00005 -0.00007 0.00003 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00015 -0.00014 -0.00001 0.00009 0.00005 0.00010 -0.00006 -0.00011 -0.00006 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00005 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00056 -0.00044 -0.00075 -0.00010 -0.00015 -0.00003 -0.00030 0.00013 0.00003 0.00008 0.00001 0.00004 -0.00008 -0.00008 0.00003 -0.00004 0.00005 -0.00004 0.00043 -0.00027 0.00048 -0.00020 0.00045 -0.00007 -0.00038 0.00014 0.00046 -0.00059 0.00028 0.00018 -0.00047 -0.00013 -0.00003 0.00016 0.00027 0.00008 -0.00035 0.00016 0.00008 -0.00008 0.00030 0.00017 0.00019 -0.00054 0.00037 -0.00048 0.00110 0.00054 -0.00032 0.00008 0.00045 -0.00040 -0.00090 0.00050 0.00000 -0.00001 -0.00046 -0.00096 -0.00141 0.00188 0.00130 0.00280 0.00222 0.00057 0.00055 0.00110 0.00108 0.00027 0.00045 0.00074 0.00091 -0.00032 -0.00028 -0.00030 -0.00026 -0.00012 -0.00016 -0.00030 -0.00034 0.00019 -0.00022 -0.00080 0.00040 0.00004 -0.00011 0.00006 0.00001 -0.00003 -0.00013 0.00009 0.00011 0.00007 0.00008 -0.00004 0.00015 -0.00003 0.00014 0.00070 0.00032 -0.00023 -0.00009 -0.00012 0.00009 0.00003 -0.00030 -0.00016 0.00046 -0.00007 0.00012 -0.00006 0.00022 -0.00015 -0.00007 -0.00006 -0.00012 0.00018 0.00038 -0.00033 -0.00004 0.00039 0.00046 0.00058 -0.00015 -0.00100 -0.00019 -0.00022 -0.00036 0.00086 0.00057 0.00024 0.00034 0.00026 -0.00015 -0.00024 -0.00010 -0.00001 0.00042 0.00051 0.00173 0.00157 0.00122 0.00107 -0.00027 -0.00035 -0.00018 -0.00026 -0.00013 -0.00022 -0.00023 -0.00032 0.00004 -0.00021 0.00012 -0.00012 0.00012 0.00036 0.00021 0.00046 -0.00037 -0.00066 -0.00155 0.00030 -0.00012 -0.00013 -0.00024 0.00013 0.00001 -0.00005 0.00009 0.00015 -0.00001 0.00000 -0.00001 0.00011 0.00002 0.00011 0.00113 0.00005 0.00025 -0.00029 0.00033 0.00002 -0.00036 -0.00017 0.00030 -0.00013 0.00022 0.00031 -0.00053 0.00010 -0.00018 0.00008 0.00021 -0.00004 -0.00017 0.00048 -0.00031 -0.00018 0.00069 0.00063 0.00078 -0.00070 -0.00063 -0.00068 0.00089 0.00018 0.00054 0.00065 0.00069 -0.00005 -0.00065 0.00035 -0.00024 -0.00012 -0.00047 -0.00054 -0.00090 0.00361 0.00288 0.00402 0.00329 0.00031 0.00020 0.00092 0.00082 0.00015 0.00023 0.00051 0.00059 -0.00028 -0.00049 -0.00017 -0.00038 0.00000 0.00020 -0.00009 0.00012 4.07129 2.64122 2.80146 2.37209 2.68286 2.67871 2.82267 2.65862 2.06670 2.66526 2.06550 2.67183 2.67520 2.06919 2.06736 2.08405 2.07639 2.08406 2.01170 2.10052 2.04562 2.13704 2.08000 2.07054 2.13265 2.08645 2.08325 2.11349 2.08149 2.08627 2.11543 2.10618 2.09671 2.08029 2.07779 2.10583 2.09957 2.14256 1.95442 2.18622 1.92319 1.82887 1.92326 1.94164 1.90458 1.94154 0.00039 -3.14115 -1.05097 -3.14124 1.05176 -0.00036 3.14106 3.14145 -0.00032 -0.00032 3.14122 3.14104 -0.00061 -3.14001 0.00164 0.00181 -3.13973 -3.14071 0.00088 0.00106 -3.14054 0.00051 -3.14097 -3.14103 0.00068 3.14090 -0.00075 -0.00069 3.14084 -0.00001 -3.14155 3.14147 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000397 0.000076 0.009471 0.002335 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.051655e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 11 11 11 7 10 11 10 5 6 10 7 12 8 13 9 9 14 15 16 17 18 2.1546 1.398 1.4833 1.2551 1.4198 1.4176 1.4938 1.4068 1.0936 1.4104 1.093 1.4138 1.4157 1.095 1.094 1.1028 1.0988 1.1028 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0003|-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 = 0.0|-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 10 5 5 6 4 4 7 4 4 8 1 1 5 6 6 9 7 7 8 2 2 3 2 2 2 16 16 17 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 6 10 10 7 12 12 8 13 13 5 9 9 9 14 14 8 15 15 3 4 4 16 17 18 17 18 18 115.1973 120.3483 117.1914 122.4602 119.156 118.6317 122.2123 119.5544 119.3443 121.1014 119.248 119.517 121.235 120.6697 120.1432 119.187 119.0365 120.6571 120.3063 122.7316 111.9973 125.2711 110.1513 104.7505 110.1502 111.2876 109.1606 111.2809 -DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001 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 11 11 10 10 10 6 6 10 10 5 5 10 10 5 5 6 6 4 4 12 12 4 4 13 13 1 1 5 5 6 6 14 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 10 10 11 11 11 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 3 4 16 17 18 7 12 7 12 8 13 8 13 2 3 2 3 1 9 1 9 9 14 9 14 8 15 8 15 7 15 7 -0.0285 -179.9848 -60.247 -180.0169 60.2216 -0.0177 180.0064 179.9718 -0.0041 -0.0118 180.0056 179.9993 0.0167 -180.1159 -0.0709 -0.1267 -180.0817 -179.9674 0.0387 0.0077 -179.9862 0.0209 -179.9774 -179.9968 0.0049 179.9764 -0.0151 -0.0298 179.9788 -0.0005 -180.009 179.9978 -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 0 254.9888699999999 AuxInfo=1/0/N:11,8,6,9,5,4,7,10,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18IOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s4;s1s5;s6;s7s8;s2s3s4;s2;s5;s6;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.572662 0.000000 5.720971 2.301805 0.000000 4.341790 2.334530 2.384229 0.000000 3.026988 3.576773 2.916599 1.394894 0.000000 4.867740 2.730699 3.572991 1.394887 2.416026 0.000000 2.077939 4.705743 4.290839 2.416100 1.395011 2.789802 0.000000 4.341890 4.099568 4.761374 2.416097 2.789954 1.394860 2.416189 0.000000 3.027088 4.914086 5.048873 2.789646 2.416036 2.415781 1.394944 1.394806 0.000000 5.485149 1.368184 1.237998 1.454363 2.468673 2.466730 3.747513 3.746175 4.244006 0.000000 7.796826 1.431658 2.718759 3.662845 4.798726 4.139057 6.029558 5.518891 6.329908 2.385752 0.000000 3.103413 3.925769 2.679646 2.153076 1.087924 3.400325 2.158351 3.877868 3.403645 2.682218 4.929630 0.000000 5.954115 2.473011 3.871788 2.172331 3.411888 1.086822 3.876232 2.136522 3.389010 2.711930 3.755152 4.312694 0.000000 5.180105 4.752136 5.691352 3.400363 3.876056 2.154206 3.400403 1.086105 2.154101 4.618939 6.129054 4.963971 2.453553 0.000000 3.120808 5.966421 6.120561 3.876611 3.409152 3.392743 2.167601 2.141972 1.087137 5.330944 7.389938 4.313228 4.270494 2.461557 0.000000 8.155282 2.079780 2.720907 4.022189 5.148476 4.510917 6.403685 5.903151 6.721158 2.688297 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 1.03480 0.96588 0.85754 0.93365 1.05698 0.49381 0.61254 0.84101 0.02010 0.02334 0.02712 1.13230 0.85938 0.94691 0.87100 1.00517 1.20926 1.24206 0.15261 0.39138 0.44115 1.13250 0.85918 0.97419 0.85566 1.29848 1.05857 1.03095 0.42811 0.24053 0.35653 1.17427 0.81387 0.76178 0.38704 0.90809 0.93718 0.80543 -0.07717 -0.21878 0.21490 1.17435 0.81392 0.75588 0.53979 0.90642 0.96580 0.75836 -0.03307 0.21657 0.19391 1.17436 0.81399 0.75575 0.54546 0.95043 0.92985 0.74764 0.11479 0.08634 0.22170 1.17444 0.81400 0.74480 0.66593 0.86608 0.89261 0.81327 0.04312 0.05304 0.28989 1.17438 0.81411 0.75841 0.49734 0.92117 0.94671 0.75840 -0.05964 0.15983 0.23689 1.17439 0.81406 0.76034 0.49943 0.95680 0.90900 0.75748 0.15213 -0.06792 0.20507 1.17451 0.81384 0.80472 0.21351 0.90101 0.83290 0.76020 0.07318 0.11289 0.15612 1.17428 0.81435 0.75152 0.65592 0.70817 0.97074 0.98778 0.06311 0.18865 0.19949 0.51253 0.20443 0.51559 0.21581 0.51853 0.23721 0.51710 0.22652 0.51395 0.24385 0.51581 0.24717 0.51380 0.24367 -1.1845 2.8136 0.6406 3.1193 -66.7032 -76.6903 -81.3160 -1.3071 -2.2325 -3.5886 8.1999 -1.7871 -6.4128 -1.3071 -2.2325 -3.5886 -198.3032 85.9976 -14.6457 -30.4345 32.4572 4.6423 -58.8782 21.9439 -1.2514 4.0320 -2965.4261 -787.2452 -145.1379 205.1814 -63.0353 236.2193 8.3232 -42.7821 25.0292 -651.7447 -585.7110 -171.7801 -9.9380 -19.7788 87.8891 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.9888699999999 AuxInfo=1/0/N:11,8,6,9,5,4,7,10,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18IOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s4;s1s5;s6;s7s8;s2s3s4;s2;s5;s6;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.786272 0.000000 5.702982 2.329638 0.000000 4.434365 2.398008 2.443780 0.000000 3.095730 3.695665 2.877230 1.419768 0.000000 4.976029 2.780114 3.716026 1.417586 2.461522 0.000000 2.154629 4.835425 4.282928 2.437424 1.406813 2.821400 0.000000 4.437344 4.190434 4.886123 2.443611 2.830622 1.410421 2.438394 0.000000 3.105290 5.051337 5.126490 2.831798 2.457773 2.455676 1.413789 1.415660 0.000000 5.566401 1.398020 1.255094 1.493823 2.487084 2.552288 3.783050 3.832007 4.324621 0.000000 7.999355 1.483288 2.723241 3.760436 4.917232 4.263211 6.170495 5.673600 6.504361 2.433161 0.000000 3.188770 4.026017 2.526331 2.167918 1.093646 3.441293 2.194416 3.923928 3.459611 2.652214 5.006015 0.000000 6.068881 2.420996 4.025510 2.173171 3.446048 1.092964 3.914267 2.185505 3.451367 2.772086 3.823360 4.332118 0.000000 5.275643 4.841905 5.853120 3.438820 3.925551 2.176990 3.428215 1.094966 2.171381 4.724680 6.300063 5.018893 2.524872 0.000000 3.173679 6.119198 6.198693 3.925805 3.448592 3.446188 2.184712 2.182660 1.094007 5.418532 7.581592 4.367622 4.356614 2.501720 0.000000 8.125519 2.131494 2.704318 4.105608 5.117257 4.762680 6.417296 6.146372 6.870605 2.723199 1.102773 5.067459 4.432703 6.831276 7.951323 0.000000 8.831192 2.058485 3.789702 4.456085 5.735803 4.652989 6.893314 6.036459 7.038682 3.313423 1.098770 5.954674 3.973944 6.498198 8.080982 1.817475 0.000000 8.124046 2.131487 2.703615 4.105318 5.116015 4.763415 6.416351 6.146788 6.870282 2.723001 1.102781 5.065544 4.434344 6.832078 7.950989 1.797369 1.817409 0.000000 1.8103432 0.2623336 0.2294694 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= 124 124 124 124 124 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3160 NPrTT= 15990 LenC2= 3031 LenP2D= 10811. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 9.55D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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= 124 124 124 124 124 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -470.145487079179 -470.104514724038 0.040972355141 -470.250538989258 -0.146024265221 -470.260348548201 -0.009809558942 -470.326270951063 -0.065922402862 -470.329278331641 -0.003007380578 -470.329566782599 -0.000288450958 -470.329632981693 -0.000066199095 -470.329635707578 -0.000002725884 -470.329635958513 -0.000000250935 -470.329635997239 -0.000000038726 -470.329636001755 -0.000000004515 -470.329636002108 -0.000000000353 -470.329636002125 -0.000000000018 -470.329636002130 -0.000000000005 -470.329636002 15 4.607957814597e+02 -2.170337062150e+03 7.005801860471e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=32078836. IVT= 66961 IEndB= 66961 NGot= 939524096 MDV= 908445386 LenX= 908445386 LenY= 908429320 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.66020289e-01 1.10696660e+00 2.52048659e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 53 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.017668260 -0.014781293 0.002451543 0.006503746 0.022291886 0.007906516 -0.010820406 -0.025344094 -0.006383838 0.003168428 0.009486693 0.002209162 0.003116203 -0.017351416 0.000113347 -0.002111396 0.018506738 -0.001322732 -0.007010535 0.003294008 -0.000739199 -0.001788734 0.006425593 -0.001532137 0.015008045 0.009472048 0.000444821 0.002480527 -0.002954210 -0.001491545 -0.020442367 -0.003624222 0.000305213 -0.002770745 -0.003885161 -0.000611765 -0.006446372 -0.000678263 0.000918737 0.001810410 0.005484632 -0.000583864 0.005662509 0.000024050 0.000421408 -0.003382322 -0.005129745 -0.005158094 0.001586208 0.006113966 0.002545712 -0.002231458 -0.007351210 0.000506715 0.025344094 0.008471854 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -470.340172880136 -470.340679075014 -0.000506194878 -470.340656636339 0.000022438675 -470.340685312613 -0.000028676274 -470.340685313139 -0.000000000526 -470.340685763036 -0.000000449897 -470.340685771460 -0.000000008424 -470.340685771849 -0.000000000389 -470.340685771902 -0.000000000053 -470.340685771903 -0.000000000001 -470.340685772 10 4.601279643676e+02 -2.151563246860e+03 6.916416714649e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=32078836. IVT= 66961 IEndB= 66961 NGot= 939524096 MDV= 908445386 LenX= 908445386 LenY= 908429320 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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57.381042 105.848852 105.840350 4.601279643677D+02 PT656.500S Sat Jun 3 13:35:35 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 I O O C C C C C C C C H H H H H H H 0.133226 -0.251216 -0.234689 0.293382 -0.291939 -0.340307 -0.357188 -0.207594 -0.160782 0.157117 -0.514022 0.283039 0.268599 0.244253 0.256381 0.242199 0.237013 0.242527 0.00000 -9.94398 -9.93702 -9.93348 -9.93169 -9.92979 -1.01585 -0.93754 -0.80796 -0.72541 -0.70818 -0.66696 -0.63780 -0.58991 -0.56056 -0.51635 -0.48448 -0.45259 -0.43428 -0.43135 -0.40969 -0.40273 -0.38556 -0.37944 -0.37538 -0.34423 -0.33985 -0.31861 -0.31051 -0.27447 -0.26518 -0.25095 -0.24203 -0.23741 -0.22289 -0.09820 -0.07450 -0.06100 -0.01035 0.03478 0.03992 0.04548 0.04861 0.08855 0.09098 0.10249 0.12474 0.13706 0.15215 0.16082 0.16690 0.18059 0.19001 0.19592 0.21889 0.22350 0.23319 0.25797 0.26231 0.26600 0.27933 0.29589 0.30453 0.32804 0.33058 0.34685 0.35402 0.36686 0.37660 0.37900 0.38690 0.40299 0.40976 0.43971 0.44276 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 1.03645 0.96032 0.85345 0.91847 1.05962 0.51938 0.61605 0.85522 0.02001 0.02298 0.02899 1.13240 0.85929 0.95089 0.89523 0.97572 1.17929 1.25940 0.17124 0.38716 0.47646 1.13254 0.85915 0.97580 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-0.169234 0.187509 -0.500090 0.289524 0.276125 0.239308 0.254835 0.245095 0.233606 0.245121 0.00000 -5.16716187e-01 1.15680413e+00 1.48104767e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3134 2.9403 0.0376 3.2205 -66.2967 -77.6096 -81.0411 -0.3384 -0.6599 0.0529 8.6857 -2.6271 -6.0586 -0.3384 -0.6599 0.0529 -210.1239 93.0925 1.4925 -30.3504 32.9339 1.7580 -62.6182 21.2391 -0.9609 -0.7032 -3076.6639 -854.8435 -113.7815 236.5305 45.9409 250.5431 -6.1473 65.8838 -8.4482 -682.1241 -608.8353 -178.2126 -0.1030 20.2259 101.5773 0 -470.3406858 9.183E-9 1.31E-4 6.4576228,-1.9531998,-4.504423,-0.2516273,-0.490642,0.0393055 C01 [X(C8H7I1O2)] -0.5167162 1.1568041 0.0148105 @ -0.000007361 -0.000038076 0.000002217 -0.000210284 -0.000281463 -0.000037321 -0.000009964 -0.000297782 -0.000023201 0.000044491 0.000042155 -0.000031360 -0.000084487 0.000001927 -0.000038081 -0.000020002 -0.000013003 0.000031888 0.000091492 -0.000102095 0.000006972 -0.000017529 -0.000074409 0.000000761 -0.000011057 0.000057222 -0.000014443 -0.000103308 0.000434519 0.000103245 0.000553779 0.000358053 -0.000017832 0.000007732 -0.000000456 0.000017988 -0.000029448 0.000024158 -0.000008477 0.000005253 0.000005775 -0.000007446 -0.000002920 -0.000029146 0.000012873 -0.000083933 -0.000039757 0.000006338 -0.000031549 -0.000015906 -0.000004838 -0.000090905 -0.000031716 0.000000717 254.9888699999999 AuxInfo=1/0/N:11,8,6,9,5,4,7,10,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18IOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s4;s1s5;s6;s7s8;s2s3s4;s2;s5;s6;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000069258 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H7IO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 254.9888699999999 0 1 AuxInfo=1/0/N:11,8,6,9,5,4,7,10,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18IOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s4;s1s5;s6;s7s8;s2s3s4;s2;s5;s6;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21516.inp" -scrdir="/scratch/" chk=000069258-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 000069258 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 127 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 126.9004000 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 5 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000587 0.000131 0.009635 0.004020 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.297139e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 529.4529139670 125 287 125 39 39 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.9888699999999 AuxInfo=1/0/N:11,8,6,9,5,4,7,10,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18IOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s4;s1s5;s6;s7s8;s2s3s4;s2;s5;s6;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.786273 0.000000 5.702983 2.329637 0.000000 4.434366 2.398007 2.443780 0.000000 3.095729 3.695666 2.877230 1.419769 0.000000 4.976029 2.780115 3.716026 1.417586 2.461523 0.000000 2.154629 4.835425 4.282927 2.437424 1.406812 2.821400 0.000000 4.437345 4.190434 4.886122 2.443611 2.830622 1.410420 2.438394 0.000000 3.105291 5.051338 5.126490 2.831799 2.457773 2.455676 1.413790 1.415660 0.000000 5.566401 1.398020 1.255094 1.493823 2.487084 2.552288 3.783050 3.832007 4.324621 0.000000 7.999356 1.483287 2.723241 3.760436 4.917232 4.263212 6.170495 5.673599 6.504362 2.433161 0.000000 3.188770 4.026018 2.526331 2.167918 1.093646 3.441294 2.194415 3.923927 3.459611 2.652214 5.006015 0.000000 6.068881 2.420997 4.025511 2.173171 3.446049 1.092964 3.914267 2.185505 3.451367 2.772087 3.823360 4.332119 0.000000 5.275643 4.841906 5.853121 3.438821 3.925551 2.176990 3.428216 1.094967 2.171381 4.724680 6.300063 5.018893 2.524872 0.000000 3.173679 6.119199 6.198693 3.925806 3.448592 3.446188 2.184714 2.182660 1.094007 5.418533 7.581592 4.367622 4.356614 2.501720 0.000000 8.125519 2.131494 2.704318 4.105608 5.117257 4.762680 6.417296 6.146371 6.870605 2.723199 1.102773 5.067460 4.432704 6.831276 7.951324 0.000000 8.831192 2.058486 3.789702 4.456085 5.735804 4.652990 6.893314 6.036459 7.038683 3.313423 1.098770 5.954675 3.973945 6.498199 8.080983 1.817475 0.000000 8.124046 2.131487 2.703615 4.105318 5.116016 4.763416 6.416350 6.146788 6.870283 2.723001 1.102782 5.065544 4.434344 6.832079 7.950990 1.797370 1.817409 0.000000 C8H7IO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.9888699999999 AuxInfo=1/0/N:11,8,6,9,5,4,7,10,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18IOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s4;s1s5;s6;s7s8;s2s3s4;s2;s5;s6;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 1.8103429 0.2623336 0.2294694 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= 3160 NPrTT= 15990 LenC2= 3031 LenP2D= 10811. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 9.55D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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= 124 124 124 124 124 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -470.167124798725 -470.100305274548 0.066819524178 -470.260502669468 -0.160197394920 -470.269920414953 -0.009417745485 -470.335248160770 -0.065327745817 -470.340311785578 -0.005063624808 -470.340691578766 -0.000379793188 -470.340776316282 -0.000084737516 -470.340781358841 -0.000005042559 -470.340781826369 -0.000000467528 -470.340781899026 -0.000000072657 -470.340781905810 -0.000000006784 -470.340781906463 -0.000000000653 -470.340781906489 -0.000000000027 -470.340781906496 -0.000000000007 -470.340781906 15 4.601279978991e+02 -2.151563392328e+03 6.916416985558e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=32079040. IVT= 67165 IEndB= 67165 NGot= 939524096 MDV= 908445182 LenX= 908445182 LenY= 908429116 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523787 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=32047877. 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= 7875 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. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 56 vectors produced by pass 0 Test12= 5.88D-15 1.75D-09 XBig12= 3.38D+02 1.02D+01. AX will form 56 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.88D-15 1.75D-09 XBig12= 1.18D+02 3.13D+00. 54 vectors produced by pass 2 Test12= 5.88D-15 1.75D-09 XBig12= 6.15D-01 2.05D-01. 54 vectors produced by pass 3 Test12= 5.88D-15 1.75D-09 XBig12= 3.09D-04 3.45D-03. 45 vectors produced by pass 4 Test12= 5.88D-15 1.75D-09 XBig12= 5.12D-08 4.52D-05. 8 vectors produced by pass 5 Test12= 5.88D-15 1.75D-09 XBig12= 5.17D-12 3.60D-07. 2 vectors produced by pass 6 Test12= 5.88D-15 1.75D-09 XBig12= 7.08D-16 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 273 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.729 -7.163 116.344 0.004 0.002 44.363 305.750 -24.781 253.002 0.015 0.023 63.848 (Enter /mnt/data/applications/G09/g09/l716.exe) PT532.500S Sat Jun 3 13:38:26 2017 -18.81624 -18.76737 -10.03778 -9.96888 -9.95728 -9.94398 -9.93702 -9.93348 -9.93169 -9.92978 -1.01585 -0.93754 -0.80797 -0.72541 -0.70818 -0.66696 -0.63780 -0.58991 -0.56056 -0.51635 -0.48449 -0.45259 -0.43428 -0.43135 -0.40969 -0.40273 -0.38556 -0.37944 -0.37538 -0.34423 -0.33985 -0.31861 -0.31051 -0.27447 -0.26518 -0.25095 -0.24207 -0.23741 -0.22288 -0.09819 -0.07450 -0.06099 -0.01035 0.03478 0.03994 0.04548 0.04862 0.08856 0.09098 0.10249 0.12475 0.13706 0.15215 0.16083 0.16690 0.18060 0.19003 0.19591 0.21888 0.22349 0.23318 0.25799 0.26230 0.26606 0.27933 0.29591 0.30456 0.32804 0.33059 0.34687 0.35405 0.36689 0.37658 0.37901 0.38688 0.40299 0.40978 0.43975 0.44277 0.45589 0.46855 0.47928 0.51045 0.52607 0.58010 0.60190 0.62764 0.64160 0.65441 0.69729 0.72318 0.75823 0.76369 0.81443 0.82706 0.84034 0.84940 0.90212 0.92982 0.94692 0.96710 0.99641 1.03807 1.04376 1.06856 1.08433 1.13424 1.15003 1.21449 1.26985 1.29200 1.44092 1.65354 1.72948 12.88592 22.24768 22.46430 22.49995 22.52472 22.57617 22.63854 22.66799 22.75393 41.49965 41.54553 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 I O O C C C C C C C C H H H H H H H 0.109049 -0.287090 -0.248532 0.241018 -0.270407 -0.329607 -0.316423 -0.199824 -0.169249 0.187641 -0.500110 0.289509 0.276040 0.239311 0.254846 0.245098 0.233617 0.245113 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 I O O C C C C C C C C 0.109049 -0.287090 -0.248532 0.241018 0.019102 -0.053567 -0.316423 0.039487 0.085597 0.187641 0.223718 0.00000 -7.90883523e-01 9.89961103e-01 8.05132420e-04 1.83728959e+02 -7.16300005e+00 1.16343864e+02 3.97584168e-03 2.41939752e-03 4.43627814e+01 -9.8107 0.0005 0.0006 0.0009 5.7087 11.7363 41.6369 81.4656 97.2722 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 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 41.6110 81.4644 97.2640 112.8520 153.1333 191.2097 206.0927 247.5313 310.0295 359.6635 423.0872 476.2711 486.2748 636.7030 673.0259 677.3056 720.4674 777.4807 808.1628 925.4322 930.7255 946.2078 982.4098 996.2541 1055.6354 1081.8313 1095.0295 1114.2595 1147.8040 1180.1588 1236.9586 1288.5568 1376.9652 1406.8751 1422.8971 1450.5426 1454.8166 1462.7840 1564.9843 1594.8976 1626.3492 3006.5984 3109.6474 3146.0577 3151.2781 3170.3353 3172.8368 3184.2461 4.8000 1.1423 6.7880 3.7975 4.7287 6.1769 4.3768 6.7731 4.4842 6.8796 3.1168 6.7556 5.3561 6.9661 3.6012 7.1378 2.7961 6.3211 1.5570 8.7511 1.3539 1.4585 6.1866 1.3587 3.5603 2.5909 1.6067 1.2630 1.4855 1.0894 3.1016 1.3407 10.6705 2.6266 1.2238 1.0498 2.3033 1.0522 6.9600 6.5505 10.1577 1.0294 1.1047 1.0878 1.1050 1.0939 1.0926 1.0975 0.0049 0.0045 0.0378 0.0285 0.0653 0.1331 0.1095 0.2445 0.2539 0.5243 0.3287 0.9029 0.7462 1.6638 0.9611 1.9292 0.8551 2.2512 0.5992 4.4157 0.6910 0.7693 3.5179 0.7946 2.3376 1.7865 1.1351 0.9239 1.1531 0.8940 2.7961 1.3116 11.9202 3.0631 1.4598 1.3014 2.8722 1.3266 10.0434 9.8173 15.8297 5.4824 6.2936 6.3438 6.4653 6.4777 6.4804 6.5564 1.8910 0.9004 0.3865 1.9685 0.0806 1.4690 4.7824 3.9425 18.8308 0.7340 1.4611 5.0607 8.9692 9.3668 4.4753 35.8266 60.2031 35.4821 27.9267 27.2506 1.8240 10.6279 3.5484 0.3393 21.6940 97.6120 7.9827 0.0301 60.8998 14.9634 402.2509 16.9972 2.4328 47.0112 42.0400 14.7723 3.3529 12.2344 60.5569 0.2463 156.7050 37.5397 25.1345 5.7992 15.7880 3.8591 1.7461 6.4909 53 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.04 0.00 0.00 0.21 0.00 0.00 -0.32 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 -0.09 0.00 0.00 -0.06 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 0.00 -0.10 0.00 0.00 0.27 0.00 0.00 -0.11 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 -0.04 -0.22 0.26 0.09 0.00 0.00 0.67 0.22 -0.26 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.07 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.04 -0.22 0.44 -0.38 0.00 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