Gaussian 09 GINC-KIMIK2076 CBGUSER 000228599 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 343.9681923999998 0 1 AuxInfo=1/0/N:9,11,14,15,13,10,12,2,7,8,6,3,4,5,1/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15IFFFFFFFC3C3C3CC3C3C3/rB:;;;;;;;;s1s9;s2s9;s3s4s5s9;s6s10;s7s11;s8s13s14;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27928.inp" -scrdir="/scratch/" chk=000228599.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000228599 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 127 19 19 19 19 19 19 19 12 12 12 12 12 12 12 126.9004000 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 5 1 1 1 1 1 1 1 0 0 0 0 0 0 0 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 1 2 3 4 5 6 7 8 9 9 9 10 11 13 14 10 11 12 12 12 13 14 15 10 11 12 13 14 15 15 2.0973 1.326 1.3422 1.3398 1.3398 1.3268 1.3267 1.3251 1.4026 1.4039 1.5098 1.3961 1.4066 1.4077 1.399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 1 1 9 2 2 9 3 3 3 4 4 5 6 6 10 7 7 11 8 8 13 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 11 12 12 9 13 13 9 14 14 4 5 9 5 9 9 10 15 15 11 15 15 13 14 14 118.8433 121.3815 119.7752 122.6893 117.5818 119.7289 119.6538 118.774 121.5722 103.9408 103.9397 114.4117 105.1258 114.1179 114.1226 119.6025 118.9537 121.4438 120.2175 120.4994 119.2832 120.3666 120.5047 119.1286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 12 10 10 12 12 10 10 10 11 11 11 1 1 9 9 2 2 9 9 6 6 10 10 7 7 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 1 13 1 13 2 14 2 14 3 4 5 3 4 5 6 15 6 15 7 15 7 15 8 14 8 14 8 13 8 13 -179.9972 0.0007 0.0009 179.9988 179.9993 -0.0009 0.0011 -179.9991 179.9892 -60.4682 60.4443 -0.0127 119.53 -119.5575 -0.0013 179.998 -179.9993 0.0001 -0.0002 -179.9997 180.0 0.0005 -0.0003 179.9989 -179.9997 -0.0005 -0.0001 -179.9992 179.9994 0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 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 15 15 15 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= 4005 NPrTT= 21415 LenC2= 3631 LenP2D= 12911. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 1.97D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00636 0.01467 0.02018 0.02020 0.02037 0.02045 0.02056 0.02070 0.02086 0.02101 0.10311 0.11383 0.14050 0.22808 0.24727 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25468 0.27738 0.32853 0.38391 0.41339 0.42006 0.43377 0.44944 0.45428 0.47658 0.53615 0.57249 0.58229 0.60126 0.60330 0.60546 0.60994 RFO step: Lambda=-1.06034660D-05 EMin= 6.36198024D-03 1 2 0.00089231 0.00000084 0.00000055 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 4.02636 2.62272 2.64955 2.67768 2.67766 2.62404 2.61597 2.61360 2.70373 2.67758 2.87008 2.66369 2.66419 2.66223 2.64741 2.06453 2.10078 2.11788 2.18106 2.01976 2.08237 2.14074 2.02065 2.12179 1.85381 1.85380 1.99036 1.86262 1.94757 1.94757 2.11095 2.04872 2.12352 2.09283 2.09769 2.09267 2.10226 2.09943 2.08149 -3.14152 0.00004 0.00005 -3.14157 3.14154 -0.00004 -0.00003 3.14157 3.14143 -1.04120 1.04088 -0.00019 2.10037 -2.10073 -0.00003 3.14155 3.14159 -0.00001 0.00001 -3.14157 -3.14159 0.00001 -0.00001 3.14157 -3.14159 -0.00001 0.00001 -3.14157 3.14159 0.00001 -0.00008 -0.00024 -0.00134 0.00012 0.00012 -0.00015 -0.00063 -0.00063 0.00065 0.00020 0.00001 -0.00007 -0.00003 -0.00007 0.00001 -0.00023 0.00017 0.00006 0.00010 0.00011 -0.00021 -0.00014 -0.00011 0.00025 -0.00038 -0.00038 0.00055 -0.00025 0.00018 0.00018 -0.00021 -0.00010 0.00031 0.00003 0.00006 -0.00009 -0.00006 0.00008 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00000 0.00004 -0.00004 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 -0.00004 -0.00010 -0.00012 -0.00007 -0.00007 -0.00010 -0.00011 -0.00012 0.00006 -0.00005 -0.00016 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00025 -0.00028 0.00010 -0.00002 -0.00008 -0.00017 0.00012 0.00005 0.00006 0.00006 -0.00025 0.00018 -0.00001 -0.00001 -0.00007 0.00001 0.00006 0.00002 0.00003 -0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00011 0.00000 -0.00011 0.00011 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 -0.00067 -0.00048 -0.00251 0.00024 0.00024 -0.00033 -0.00118 -0.00118 0.00156 0.00055 -0.00020 -0.00020 -0.00010 -0.00020 -0.00001 -0.00077 0.00054 0.00023 0.00030 0.00052 -0.00082 -0.00062 -0.00049 0.00111 -0.00117 -0.00117 0.00228 -0.00108 0.00041 0.00041 -0.00090 -0.00037 0.00127 0.00019 0.00034 -0.00054 -0.00016 0.00042 -0.00026 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00038 -0.00043 -0.00001 0.00040 -0.00042 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00071 -0.00057 -0.00263 0.00017 0.00017 -0.00043 -0.00130 -0.00130 0.00162 0.00050 -0.00036 -0.00022 -0.00013 -0.00020 -0.00001 -0.00075 0.00080 -0.00005 0.00040 0.00050 -0.00090 -0.00079 -0.00037 0.00116 -0.00112 -0.00112 0.00203 -0.00090 0.00040 0.00040 -0.00097 -0.00035 0.00133 0.00021 0.00037 -0.00059 -0.00017 0.00042 -0.00025 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00027 -0.00032 -0.00001 0.00029 -0.00031 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 4.02565 2.62215 2.64692 2.67785 2.67784 2.62361 2.61467 2.61230 2.70535 2.67808 2.86972 2.66347 2.66407 2.66203 2.64740 2.06378 2.10158 2.11783 2.18145 2.02027 2.08147 2.13995 2.02028 2.12295 1.85269 1.85268 1.99239 1.86172 1.94797 1.94797 2.10997 2.04836 2.12485 2.09304 2.09806 2.09208 2.10209 2.09985 2.08124 -3.14154 0.00004 0.00005 -3.14156 3.14155 -0.00003 -0.00003 3.14156 3.14140 -1.04093 1.04056 -0.00019 2.10066 -2.10104 -0.00002 3.14156 3.14158 -0.00002 0.00001 -3.14158 -3.14159 0.00001 0.00000 3.14158 -3.14159 -0.00001 0.00001 -3.14157 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001338 0.000250 0.002471 0.000892 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.414184e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 5 6 7 8 9 9 9 10 11 13 14 10 11 12 12 12 13 14 15 10 11 12 13 14 15 15 2.1307 1.3879 1.4021 1.417 1.417 1.3886 1.3843 1.3831 1.4308 1.4169 1.5188 1.4096 1.4098 1.4088 1.4009 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0013|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 10 10 11 1 1 9 2 2 9 3 3 3 4 4 5 6 6 10 7 7 11 8 8 13 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 11 12 12 9 13 13 9 14 14 4 5 9 5 9 9 10 15 15 11 15 15 13 14 14 118.2886 120.366 121.3453 124.9653 115.7239 119.3108 122.6553 115.7748 121.5699 106.2153 106.2149 114.0395 106.7201 111.5876 111.5874 120.9483 117.3828 121.6689 119.9103 120.1887 119.901 120.4506 120.2886 119.2609 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 11 11 12 12 10 10 12 12 10 10 10 11 11 11 1 1 9 9 2 2 9 9 6 6 10 10 7 7 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 1 13 1 13 2 14 2 14 3 4 5 3 4 5 6 15 6 15 7 15 7 15 8 14 8 14 8 13 8 -179.9958 0.0023 0.003 -179.999 179.9972 -0.0023 -0.0015 179.9989 179.9905 -59.6563 59.6381 -0.0108 120.3424 -120.3632 -0.002 179.9975 179.9998 -0.0008 0.0006 -179.9987 -179.9998 0.0008 -0.0003 179.9986 -179.9998 -0.0008 0.0004 -179.9986 -180.0003 -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 0 343.9681923999998 AuxInfo=1/0/N:9,11,14,15,13,10,12,2,7,8,6,3,4,5,1/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15IFFFFFFFC3C3C3CC3C3C3/rB:;;;;;;;;s1s9;s2s9;s3s4s5s9;s6s10;s7s11;s8s13s14;/rC:;;;;;;;;;;;;;;; 0.000000 5.447918 0.000000 4.697495 2.377373 0.000000 3.284210 3.773298 2.112568 0.000000 3.283873 3.773628 2.112549 2.127663 0.000000 3.103796 5.425022 6.012361 5.264604 5.264517 0.000000 6.239277 2.712685 4.948615 5.769588 5.769871 4.721620 0.000000 5.366992 4.716625 6.319352 6.334802 6.334920 2.719979 2.744997 0.000000 3.089299 2.360347 2.399151 2.393269 2.393327 3.629198 3.657916 4.151086 0.000000 2.097320 3.627391 3.696781 3.042511 3.042416 2.353613 4.143859 3.649983 1.402640 0.000000 4.392057 1.325998 2.761687 3.469306 3.469537 4.099067 2.370101 3.636730 1.403895 2.416242 0.000000 3.355536 2.814159 1.342166 1.339805 1.339799 4.893748 4.890522 5.660700 1.509809 2.540169 2.521038 0.000000 3.009859 4.098241 4.818823 4.351831 4.351812 1.326803 3.637985 2.371416 2.420454 1.396086 2.772271 3.815435 0.000000 4.912594 2.352132 4.167822 4.681934 4.682148 3.624561 1.326748 2.365398 2.453039 2.817186 1.406633 3.827207 2.419969 0.000000 4.356946 3.622820 5.025016 5.041525 5.041634 2.355956 2.366757 1.325095 2.826065 2.445658 2.420931 4.335617 1.407736 1.399002 0.000000 0.5157088 0.3440452 0.2138811 -24.32101 -24.31768 -10.17952 -10.05913 -10.05792 -10.05459 -10.05337 -10.01210 -9.99482 -1.26298 -1.21223 -1.20361 -1.19475 -1.18983 -1.15595 -1.15274 -0.87371 -0.78532 -0.76034 -0.69865 -0.67495 -0.63156 -0.62534 -0.57814 -0.57691 -0.55615 -0.55490 -0.54333 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0.00055 -1.97336 -0.00142 -0.00091 0.00037 -0.00109 -0.27910 -0.00054 0.00071 0.00149 0.00169 -0.00192 0.00225 0.08795 -0.00047 -0.00058 -0.00096 -0.00103 0.00071 0.00047 0.00045 -0.00001 0.00001 0.00009 -0.00002 -0.00018 0.00008 -0.00021 0.00365 -0.00006 0.00013 -0.00003 0.00011 -0.00008 -0.00004 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 F 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.03834 0.96774 0.99302 0.76482 1.06658 0.65789 0.36773 0.82128 0.02052 0.00971 0.01968 1.13095 0.86130 1.02942 0.90750 1.37222 1.17562 1.39296 0.43288 0.32534 0.48035 1.13096 0.86125 1.03066 0.89231 1.36818 1.16586 1.41259 0.45319 0.31123 0.49417 1.13096 0.86127 1.02912 0.89813 1.34711 1.36640 1.23231 0.44207 0.45286 0.35902 1.13096 0.86127 1.02912 0.89814 1.34744 1.36638 1.23201 0.44229 0.45283 0.35883 1.13094 0.86130 1.02848 0.90886 1.36915 1.17514 1.39601 0.43729 0.33320 0.48452 1.13095 0.86130 1.02936 0.90829 1.34461 1.19375 1.39930 0.42571 0.34434 0.48210 1.13095 0.86130 1.02981 0.90792 1.10399 1.43725 1.39622 0.29228 0.47220 0.48088 1.17416 0.81404 0.74569 0.41013 0.87954 0.91362 0.87542 0.01104 -0.30173 0.22406 1.17436 0.81396 0.72512 0.78115 0.89150 0.86229 0.83335 0.18643 0.15394 0.30354 1.17430 0.81393 0.77343 0.28631 0.90726 0.77698 0.87683 0.06071 0.05304 0.18414 1.17460 0.81384 0.82117 0.23219 0.92434 0.73309 0.73387 0.11311 0.10996 0.07892 1.17428 0.81402 0.77349 0.23664 0.91457 0.76265 0.89222 -0.17817 -0.04581 0.16826 1.17424 0.81407 0.76984 0.26260 0.89418 0.78363 0.90430 0.07348 0.02997 0.20787 1.17427 0.81407 0.77370 0.25838 0.72000 0.96100 0.89087 0.02850 0.08799 0.19905 1.0538 1.1802 0.0006 1.5822 -104.9525 -95.7830 -94.1118 -3.9350 -0.0080 -0.0027 -6.6701 2.4994 4.1706 -3.9350 -0.0080 -0.0027 47.2405 -99.5285 0.0697 -3.9340 -38.7826 0.0052 22.9521 -49.4288 -0.0020 0.0113 -2120.8592 -1836.9370 -166.4851 130.6605 -0.8238 60.6268 0.1409 -0.7460 0.2274 -658.9633 -364.8620 -352.4478 0.0542 -0.2393 52.8863 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.9681923999998 AuxInfo=1/0/N:9,11,14,15,13,10,12,2,7,8,6,3,4,5,1/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15IFFFFFFFC3C3C3CC3C3C3/rB:;;;;;;;;s1s9;s2s9;s3s4s5s9;s6s10;s7s11;s8s13s14;/rC:;;;;;;;;;;;;;;; 0.000000 5.635933 0.000000 4.849155 2.511528 0.000000 3.328723 3.968698 2.254591 0.000000 3.328438 3.968965 2.254579 2.273945 0.000000 3.134304 5.564809 6.166816 5.324237 5.324057 0.000000 6.342482 2.704071 5.052192 5.877521 5.877674 4.804454 0.000000 5.422631 4.783898 6.451370 6.410070 6.410047 2.748674 2.794602 0.000000 3.175022 2.460911 2.451010 2.428593 2.428585 3.731166 3.724362 4.233076 0.000000 2.130657 3.739591 3.773478 3.041855 3.041701 2.434781 4.217959 3.720561 1.430753 0.000000 4.472906 1.387885 2.827888 3.538931 3.539065 4.180363 2.418739 3.699520 1.416917 2.444626 0.000000 3.447208 2.958655 1.402080 1.416965 1.416958 4.994153 4.978086 5.751856 1.518780 2.559443 2.559931 0.000000 3.022190 4.178001 4.901520 4.358818 4.358699 1.388581 3.693691 2.423317 2.451223 1.409563 2.792358 3.846179 0.000000 4.958753 2.369709 4.237329 4.728964 4.729052 3.673269 1.384313 2.414534 2.467170 2.833678 1.409831 3.861986 2.424195 0.000000 4.378863 3.664148 5.102236 5.065050 5.065031 2.390044 2.414410 1.383059 2.850026 2.461029 2.432994 4.368804 1.408791 1.400947 0.000000 0.4973200 0.3305818 0.2065533 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= 148 148 148 148 148 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 4005 NPrTT= 21415 LenC2= 3618 LenP2D= 12776. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 2.24D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 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= 147 147 147 147 147 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -975.917298771661 -975.928940244048 -0.011641472386 -976.035860009308 -0.106919765260 -976.034727168411 0.001132840897 -976.041646953913 -0.006919785502 -976.042269103473 -0.000622149560 -976.042298570582 -0.000029467109 -976.042300264754 -0.000001694171 -976.042300409272 -0.000000144518 -976.042300433313 -0.000000024042 -976.042300438434 -0.000000005120 -976.042300438610 -0.000000000177 -976.042300438676 -0.000000000066 -976.042300438676 0.000000000000 -976.042300439 14 9.654107060099e+02 -4.392761876399e+03 1.407409188903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=67699649. IVT= 88795 IEndB= 88795 NGot= 402653184 MDV= 336709364 LenX= 336709364 LenY= 336686122 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.14596588e-01 4.64335492e-01 2.28770546e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 53 9 9 9 9 9 9 9 6 6 6 6 6 6 6 -0.002534492 0.013134963 -0.000002542 -0.011621575 -0.051655033 -0.000001340 -0.013788186 -0.063202062 -0.000017032 -0.016749330 0.035415023 0.061552636 -0.016653200 0.035426368 -0.061571191 0.028895029 0.043783521 0.000018200 0.025802221 -0.041654781 0.000025835 0.049401614 0.002144890 0.000039208 -0.003520648 -0.005021671 -0.000007766 -0.003915524 0.004523971 -0.000002841 0.016222605 0.035338830 0.000007109 0.032200349 -0.007907086 0.000026709 -0.016500894 -0.034947169 -0.000009544 -0.024050778 0.034177066 -0.000023253 -0.043187191 0.000443168 -0.000034187 0.063202062 0.027162832 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -976.070441119139 -976.070649421540 -0.000208302401 -976.070637194192 0.000012227348 -976.070655134200 -0.000017940008 -976.070655159574 -0.000000025374 -976.070655399526 -0.000000239952 -976.070655405744 -0.000000006218 -976.070655407212 -0.000000001468 -976.070655407269 -0.000000000058 -976.070655407296 -0.000000000027 -976.070655407271 0.000000000025 -976.070655407 11 9.640670288333e+02 -4.343226815526e+03 1.383625289461e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=67699649. IVT= 88795 IEndB= 88795 NGot= 402653184 MDV= 336709364 LenX= 336709364 LenY= 336686122 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= 11476 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 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 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 -24.341608 -24.338576 -24.335206 -24.334777 -24.330456 -24.326427 -24.326421 -10.188833 -10.069264 -10.068195 -10.063569 -10.063376 -10.027515 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0.01010 0.02732 -0.00003 0.05573 -0.09907 0.00005 0.00801 0.26311 -0.00042 -0.09356 -0.00020 0.00022 -0.41183 0.00015 0.00008 -0.00003 0.12041 0.00007 -0.00021 0.21452 0.00622 -0.00002 -0.00018 -0.00024 -0.00020 0.41043 0.00064 0.00041 -0.26525 0.00153 -0.10847 0.00008 -0.00067 0.00027 -0.00039 1.46539 -0.00004 -0.00047 -0.36514 0.00022 -0.00052 1.03257 -0.00070 -0.00216 -0.00102 -1.89282 -0.00017 -0.00049 -0.00185 -0.00082 0.00318 -0.00018 -0.00039 -0.04299 0.21642 -0.00037 0.00086 0.00056 0.33201 -0.00015 -0.10971 0.00124 0.00036 0.64177 -0.26026 0.00013 -0.00069 0.00091 -1.85799 0.00191 -0.00104 -0.00098 -0.12770 -0.00083 -0.00005 0.00010 0.00089 -0.00210 0.00110 -0.00246 0.06815 -0.00037 -0.00023 0.00110 0.00101 0.00079 0.00050 0.00060 0.00000 0.00001 0.00012 -0.00003 -0.00018 0.00007 -0.00020 0.00168 -0.00003 -0.00011 0.00010 0.00011 -0.00009 -0.00004 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 F 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.03961 0.96387 1.00715 0.73583 1.06787 0.67857 0.35024 0.82299 0.02013 0.00833 0.01839 1.13102 0.86125 1.03247 0.91605 1.38750 1.12624 1.39590 0.45239 0.33606 0.48928 1.13104 0.86120 1.03439 0.90713 1.36968 1.13118 1.40780 0.46122 0.33376 0.49591 1.13105 0.86122 1.03220 0.91503 1.36293 1.34456 1.19714 0.46311 0.46041 0.37811 1.13105 0.86122 1.03220 0.91503 1.36327 1.34454 1.19682 0.46330 0.46040 0.37793 1.13101 0.86125 1.03133 0.91778 1.35112 1.16103 1.39806 0.44268 0.35673 0.49365 1.13102 0.86126 1.03229 0.91679 1.33168 1.17612 1.40092 0.43363 0.36359 0.49053 1.13102 0.86125 1.03265 0.91685 1.07414 1.43640 1.39777 0.31469 0.47739 0.48924 1.17422 0.81407 0.74591 0.43613 0.87063 0.89863 0.87058 -0.04493 -0.27729 0.23207 1.17443 0.81399 0.72573 0.78363 0.87900 0.84868 0.82184 0.17194 0.17739 0.29318 1.17440 0.81393 0.76995 0.34448 0.89905 0.75160 0.86742 0.07400 0.03899 0.18915 1.17485 0.81378 0.81197 0.34057 0.88876 0.69964 0.70274 0.10762 0.10486 0.07375 1.17438 0.81403 0.77116 0.28855 0.90064 0.74564 0.88173 -0.20236 -0.05095 0.17802 1.17433 0.81407 0.76817 0.30406 0.88083 0.77161 0.89359 0.04921 0.02127 0.20940 1.17437 0.81405 0.77231 0.29818 0.70539 0.95114 0.87906 0.02350 0.06396 0.19948 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 I F F F F F F F C C C C C C C 0.287019 -0.128168 -0.133312 -0.145749 -0.145747 -0.144635 -0.137816 -0.131408 0.279965 -0.689824 0.077041 0.281450 0.499167 0.113460 0.118557 0.00000 2.28865685e-01 5.97240297e-01 1.08600759e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5817 1.5180 0.0003 1.6257 -106.5921 -95.9339 -94.6846 -3.9363 -0.0089 -0.0025 -7.5219 3.1363 4.3856 -3.9363 -0.0089 -0.0025 43.0550 -93.9158 0.0663 -6.8639 -40.8335 0.0014 22.9227 -50.2364 -0.0054 0.0101 -2178.7211 -1901.2835 -176.3276 134.3749 -0.8343 54.9769 0.1305 -0.7568 0.2190 -685.4126 -375.6032 -369.4863 0.0543 -0.2453 53.3811 0 -976.0706554 5.048E-9 4.313E-4 -5.592356,2.3317468,3.2606092,-2.9265407,-0.006619,-0.0018423 C01 [X(C7F7I1)] 0.2288657 0.5972403 0.0001086 @ 0.000024178 -0.000078351 -0.000000241 0.000091087 0.000219737 -0.000000204 0.000152914 0.001369618 0.000000050 -0.000231826 -0.000008799 0.000036626 -0.000231642 -0.000007822 -0.000038156 -0.000122190 -0.000106699 0.000000131 -0.000340790 0.000535149 -0.000000359 -0.000632472 0.000032300 -0.000000278 -0.000649836 -0.000351049 -0.000000052 0.000357547 0.000947875 0.000000741 0.000267434 -0.000065854 -0.000000144 0.000307670 -0.001568912 0.000000643 -0.000032130 -0.000337542 -0.000000027 0.000343912 -0.000724013 0.000000528 0.000696140 0.000144362 0.000000742 343.9681923999998 AuxInfo=1/0/N:9,11,14,15,13,10,12,2,7,8,6,3,4,5,1/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15IFFFFFFFC3C3C3CC3C3C3/rB:;;;;;;;;s1s9;s2s9;s3s4s5s9;s6s10;s7s11;s8s13s14;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000228599 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7F7I)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.9681923999998 0 1 AuxInfo=1/0/N:9,11,14,15,13,10,12,2,7,8,6,3,4,5,1/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15IFFFFFFFC3C3C3CC3C3C3/rB:;;;;;;;;s1s9;s2s9;s3s4s5s9;s6s10;s7s11;s8s13s14;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28314.inp" -scrdir="/scratch/" chk=000228599-Freq.chk nprocshared=4 mem=3GB #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 000228599 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 127 19 19 19 19 19 19 19 12 12 12 12 12 12 12 126.9004000 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 5 1 1 1 1 1 1 1 0 0 0 0 0 0 0 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| 0.001408 0.000426 0.003510 0.001229 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.133388e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1019.4638614092 151 355 151 56 56 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.9681923999998 AuxInfo=1/0/N:9,11,14,15,13,10,12,2,7,8,6,3,4,5,1/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15IFFFFFFFC3C3C3CC3C3C3/rB:;;;;;;;;s1s9;s2s9;s3s4s5s9;s6s10;s7s11;s8s13s14;/rC:;;;;;;;;;;;;;;; 0.000000 5.635932 0.000000 4.849155 2.511528 0.000000 3.328723 3.968698 2.254591 0.000000 3.328437 3.968965 2.254578 2.273945 0.000000 3.134304 5.564809 6.166815 5.324236 5.324057 0.000000 6.342482 2.704071 5.052192 5.877521 5.877674 4.804454 0.000000 5.422632 4.783898 6.451371 6.410070 6.410047 2.748674 2.794603 0.000000 3.175022 2.460910 2.451010 2.428593 2.428585 3.731166 3.724362 4.233077 0.000000 2.130658 3.739590 3.773478 3.041854 3.041701 2.434781 4.217959 3.720561 1.430753 0.000000 4.472906 1.387885 2.827889 3.538931 3.539065 4.180363 2.418738 3.699520 1.416917 2.444626 0.000000 3.447207 2.958655 1.402080 1.416965 1.416959 4.994152 4.978086 5.751856 1.518779 2.559442 2.559931 0.000000 3.022191 4.178001 4.901520 4.358817 4.358699 1.388580 3.693691 2.423317 2.451224 1.409563 2.792358 3.846179 0.000000 4.958754 2.369708 4.237329 4.728963 4.729051 3.673269 1.384313 2.414535 2.467170 2.833677 1.409830 3.861985 2.424195 0.000000 4.378864 3.664148 5.102236 5.065050 5.065031 2.390044 2.414410 1.383059 2.850026 2.461029 2.432993 4.368804 1.408792 1.400946 0.000000 C7F7I C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.9681923999998 AuxInfo=1/0/N:9,11,14,15,13,10,12,2,7,8,6,3,4,5,1/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15IFFFFFFFC3C3C3CC3C3C3/rB:;;;;;;;;s1s9;s2s9;s3s4s5s9;s6s10;s7s11;s8s13s14;/rC:;;;;;;;;;;;;;;; 0.4973200 0.3305817 0.2065533 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= 4005 NPrTT= 21415 LenC2= 3618 LenP2D= 12776. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 2.24D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 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= 146 146 147 147 147 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -975.933518762709 -975.919641460000 0.013877302709 -976.066074100085 -0.146432640085 -976.066130659900 -0.000056559815 -976.070449226347 -0.004318566447 -976.070681787325 -0.000232560978 -976.070695057439 -0.000013270114 -976.070698718940 -0.000003661501 -976.070698963077 -0.000000244137 -976.070698980646 -0.000000017569 -976.070698989688 -0.000000009042 -976.070698990065 -0.000000000378 -976.070698990132 -0.000000000067 -976.070698990133 0.000000000000 -976.070698990 14 9.640668346441e+02 -4.343226693045e+03 1.383625298001e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=67699889. IVT= 89035 IEndB= 89035 NGot= 402653184 MDV= 336709124 LenX= 336709124 LenY= 336685882 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652879 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=67615826. 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= 11476 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 47 vectors produced by pass 0 Test12= 1.11D-14 2.08D-09 XBig12= 3.56D+02 1.07D+01. AX will form 47 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.11D-14 2.08D-09 XBig12= 7.51D+01 1.58D+00. 45 vectors produced by pass 2 Test12= 1.11D-14 2.08D-09 XBig12= 3.79D-01 1.46D-01. 45 vectors produced by pass 3 Test12= 1.11D-14 2.08D-09 XBig12= 1.22D-03 5.88D-03. 45 vectors produced by pass 4 Test12= 1.11D-14 2.08D-09 XBig12= 7.13D-07 1.23D-04. 18 vectors produced by pass 5 Test12= 1.11D-14 2.08D-09 XBig12= 1.63D-10 1.67D-06. 3 vectors produced by pass 6 Test12= 1.11D-14 2.08D-09 XBig12= 5.03D-14 2.72D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 248 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.695 -3.954 105.963 -0.002 0.001 41.831 307.941 -15.107 216.365 0.000 0.002 65.471 (Enter /mnt/data/applications/G09/g09/l716.exe) PT584.400S 2017-12-14T10:05:31.000+01:00 -24.34161 -24.33857 -24.33521 -24.33478 -24.33044 -24.32642 -24.32642 -10.18883 -10.06927 -10.06819 -10.06358 -10.06338 -10.02753 -10.01322 -1.21705 -1.18351 -1.17565 -1.16675 -1.16240 -1.13931 -1.13524 -0.87858 -0.78958 -0.76660 -0.70214 -0.67781 -0.62902 -0.62336 -0.56863 -0.56621 -0.54363 -0.54278 -0.53123 -0.52171 -0.50845 -0.48969 -0.48664 -0.45270 -0.43493 -0.42028 -0.42014 -0.41473 -0.41056 -0.39727 -0.39466 -0.39115 -0.38872 -0.37880 -0.36984 -0.36694 -0.36080 -0.35926 -0.30315 -0.28550 -0.26895 -0.25785 -0.12449 -0.12297 -0.10324 -0.06438 -0.02045 0.00550 0.00824 0.01948 0.03020 0.03630 0.04783 0.06366 0.07667 0.07670 0.14843 0.16737 0.19753 0.20894 0.20997 0.22842 0.24379 0.24931 0.27890 0.29210 0.30500 0.31227 0.31970 0.33050 0.33451 0.33753 0.34288 0.34940 0.35358 0.39294 0.39993 0.43819 0.46421 0.47219 0.48429 0.49279 0.50175 0.57722 0.60144 0.69306 0.71807 0.74058 0.76488 0.77484 0.80317 0.81436 0.81935 0.83654 0.83947 0.86082 0.86530 0.89760 0.91211 0.95160 0.95351 0.96802 0.98978 1.00428 1.01764 1.04783 1.06760 1.06873 1.07399 1.08901 1.09896 1.14982 1.17339 1.27953 1.28374 1.74529 1.81024 1.85686 1.87047 1.90841 1.95406 2.16006 13.46437 22.10903 22.35085 22.42831 22.45322 22.54633 22.56702 22.69465 52.87350 52.89800 52.91866 52.92145 52.94526 52.96189 53.03994 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 I F F F F F F F C C C C C C C 0.287171 -0.128172 -0.133307 -0.145762 -0.145760 -0.144638 -0.137802 -0.131422 0.279939 -0.690244 0.077288 0.281564 0.499036 0.113460 0.118650 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 I F F F F F F F C C C C C C C 0.287171 -0.128172 -0.133307 -0.145762 -0.145760 -0.144638 -0.137802 -0.131422 0.279939 -0.690244 0.077288 0.281564 0.499036 0.113460 0.118650 0.00000 3.65815175e-01 -5.24965508e-01 -1.04061676e-05 1.52694813e+02 -3.95395159e+00 1.05963368e+02 -2.07159224e-03 8.45898791e-04 4.18312078e+01 -5.7917 -0.0005 0.0004 0.0008 2.3668 6.0584 34.4744 50.8500 91.4660 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 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 34.3731 50.8317 91.4657 124.1235 146.9044 158.9152 174.9067 210.3875 259.5135 266.5545 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