Gaussian 09 GINC-KIMIK2022 CBGUSER 000264756 EM64L-G09RevD.01 6-Mar-2018 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 392.81216999999987 0 1 AuxInfo=1/0/N:14,15,13,11,12,9,10,8,7,5,3,4,2,1,6/CRV:1.2,2.2,4.3,5.3,6.3,7.3,8.3,9.3/rA:18IClClClClOC3C3C3C3C3C3CC2C2HHH/rB:;;;;;s6;s2s7;s3s7;s4s8;s9;s5s10s11;s6;s13;s1s14;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19183.inp" -scrdir="/scratch/" chk=000264756.chk nprocshared=4 mem=7GB #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 000264756 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 127 35 35 35 35 16 12 12 12 12 12 12 12 12 12 1 1 1 126.9004000 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 5 3 3 3 3 0 0 0 0 0 0 0 0 0 0 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 3 4 5 6 6 7 7 8 9 10 11 11 13 13 13 14 15 8 9 10 12 7 13 8 9 10 11 12 12 16 14 17 18 15 1.9841 1.6987 1.7052 1.7021 1.7097 1.3778 1.4767 1.4066 1.4066 1.4005 1.3965 1.404 1.3985 1.0937 1.4415 1.1107 1.1107 1.2071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 8 2 2 7 3 3 7 4 4 8 9 9 12 5 5 10 6 6 6 14 14 17 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 8 9 9 7 10 10 7 11 11 8 12 12 12 16 16 10 11 11 14 17 18 17 18 18 113.5492 119.7662 119.9717 120.0301 119.2181 121.1935 119.5873 118.8302 120.5443 120.6249 120.2127 120.2074 119.5799 118.8578 120.576 120.5661 119.3619 119.3317 121.3063 104.314 108.0312 108.2196 112.3568 112.3355 111.1812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 13 1 13 1 14 15 14 15 15 14 15 14 2 2 2 2 -1 -1 -2 -2 180.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.2223 180.2101 179.3333 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 13 13 7 7 7 6 6 9 9 6 6 8 8 2 2 7 7 3 3 7 7 4 4 8 8 9 9 16 16 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 8 9 14 17 18 2 10 2 10 3 11 3 11 4 12 4 12 12 16 12 16 5 11 5 11 5 10 5 10 -92.2487 93.2819 179.1742 -61.0971 59.3795 6.4504 -173.1826 -179.0834 1.2835 -6.6675 173.0572 178.8778 -1.3974 -0.0771 179.825 179.5485 -0.5493 -179.5262 0.5555 0.7538 -179.1645 -0.0963 179.8149 -179.9984 -0.0872 179.8994 -0.0118 -0.1823 179.9065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 86 108 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= 6216 NPrTT= 29466 LenC2= 5321 LenP2D= 16531. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 189 RedAO= T EigKep= 2.72D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00677 0.01960 0.01986 0.02025 0.02043 0.02059 0.02060 0.02072 0.02077 0.02103 0.02122 0.04377 0.04629 0.04642 0.08521 0.10679 0.11071 0.13434 0.16010 0.16050 0.17281 0.19103 0.21496 0.23957 0.24292 0.24939 0.24999 0.25001 0.25052 0.25352 0.26010 0.26414 0.31483 0.32561 0.32571 0.34428 0.34990 0.35573 0.35955 0.39606 0.41647 0.42113 0.44756 0.45527 0.45970 0.47664 0.50013 1.02997 RFO step: Lambda=-6.33008854D-07. 1 2 0.00108856 0.00000079 0.00000054 0.00000013 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 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 3.81518 3.40550 3.41699 3.39866 3.41291 2.64247 2.85280 2.68624 2.67737 2.67322 2.65563 2.67248 2.66102 2.06426 2.75685 2.09377 2.09393 2.33128 1.98961 2.10896 2.11600 2.05592 2.05762 2.10665 2.11887 2.07746 2.07809 2.12759 2.10410 2.10545 2.07363 2.07698 2.10751 2.09870 2.10881 2.06109 2.11329 1.89636 1.89017 1.89110 1.93753 1.93640 1.91104 3.15611 3.13738 3.18042 3.14377 -1.59775 1.61839 3.11955 -1.05738 1.01410 0.07546 -3.05575 -3.13818 0.01379 -0.07715 3.05449 3.13680 -0.01475 0.00252 -3.13751 3.13344 -0.00659 3.14001 -0.00068 0.00838 -3.13232 0.00052 -3.14023 3.14055 -0.00020 -3.14141 -0.00065 -0.00071 3.14005 0.00001 -0.00010 0.00006 -0.00026 -0.00014 -0.00017 0.00029 0.00007 0.00006 0.00006 -0.00001 0.00016 0.00001 0.00001 -0.00004 -0.00003 -0.00003 0.00014 0.00013 0.00000 0.00003 -0.00003 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00000 -0.00004 0.00007 -0.00003 0.00006 -0.00003 -0.00003 0.00003 0.00000 -0.00003 -0.00002 -0.00003 -0.00004 0.00002 0.00003 0.00003 -0.00003 -0.00002 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00049 -0.00013 -0.00094 -0.00065 -0.00038 0.00040 0.00017 0.00004 0.00008 0.00000 -0.00001 0.00011 -0.00006 -0.00011 -0.00006 -0.00004 -0.00005 0.00025 0.00013 0.00000 -0.00015 -0.00012 0.00006 0.00006 -0.00014 -0.00001 0.00015 0.00019 -0.00015 -0.00004 -0.00009 -0.00004 0.00013 -0.00017 0.00011 0.00006 -0.00021 -0.00034 -0.00029 0.00023 0.00028 0.00029 -0.00081 -0.00037 -0.00008 0.00076 -0.00009 0.00017 0.00025 0.00021 0.00021 0.00046 0.00067 0.00021 0.00042 -0.00058 -0.00067 -0.00033 -0.00042 -0.00005 0.00005 -0.00026 -0.00016 0.00008 0.00025 0.00017 0.00034 -0.00006 -0.00001 -0.00015 -0.00010 0.00015 0.00010 -0.00002 -0.00007 -0.00007 0.00001 0.00037 -0.00035 -0.00008 -0.00030 0.00083 0.00006 0.00010 0.00000 -0.00008 0.00042 -0.00007 0.00007 -0.00012 -0.00008 -0.00008 0.00013 0.00035 -0.00004 0.00022 -0.00015 0.00008 -0.00029 0.00021 0.00002 -0.00004 0.00001 -0.00035 0.00047 -0.00012 0.00020 -0.00007 -0.00013 0.00027 -0.00012 -0.00015 -0.00008 -0.00007 -0.00015 0.00012 0.00006 0.00011 0.00016 0.00021 0.00049 0.00069 0.00041 -0.00003 -0.00019 -0.00014 -0.00014 -0.00003 -0.00055 0.00041 -0.00011 0.00023 0.00052 -0.00020 0.00009 -0.00002 -0.00049 0.00052 0.00004 0.00029 0.00003 0.00000 -0.00026 -0.00033 -0.00043 0.00014 0.00004 -0.00016 -0.00006 0.00010 0.00019 -0.00004 -0.00047 0.00023 -0.00129 -0.00073 -0.00068 0.00123 0.00022 0.00014 0.00009 -0.00009 0.00040 0.00004 0.00002 -0.00024 -0.00014 -0.00012 0.00009 0.00060 0.00009 0.00022 -0.00030 -0.00004 -0.00022 0.00027 -0.00012 -0.00004 0.00017 -0.00016 0.00032 -0.00016 0.00011 -0.00012 0.00000 0.00010 -0.00001 -0.00009 -0.00029 -0.00041 -0.00044 0.00035 0.00035 0.00040 -0.00065 -0.00016 0.00041 0.00145 0.00032 0.00014 0.00006 0.00007 0.00007 0.00043 0.00012 0.00062 0.00031 -0.00035 -0.00015 -0.00053 -0.00033 -0.00006 -0.00044 0.00025 -0.00012 0.00037 0.00028 0.00016 0.00008 -0.00039 -0.00043 -0.00001 -0.00006 -0.00001 0.00004 0.00008 0.00012 3.81515 3.40503 3.41722 3.39737 3.41219 2.64179 2.85402 2.68647 2.67751 2.67331 2.65554 2.67288 2.66106 2.06428 2.75661 2.09363 2.09381 2.33137 1.99021 2.10905 2.11622 2.05562 2.05758 2.10642 2.11914 2.07734 2.07805 2.12775 2.10394 2.10577 2.07347 2.07709 2.10739 2.09870 2.10891 2.06108 2.11320 1.89607 1.88976 1.89066 1.93787 1.93675 1.91144 3.15546 3.13722 3.18083 3.14522 -1.59743 1.61854 3.11961 -1.05731 1.01417 0.07589 -3.05563 -3.13756 0.01410 -0.07750 3.05434 3.13627 -0.01508 0.00246 -3.13795 3.13370 -0.00671 3.14038 -0.00040 0.00854 -3.13224 0.00013 -3.14066 3.14053 -0.00026 -3.14142 -0.00061 -0.00063 3.14018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000291 0.000065 0.005688 0.001089 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.871820e-07 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 3 4 5 6 6 7 7 8 9 10 11 11 13 13 13 14 15 8 9 10 12 7 13 8 9 10 11 12 12 16 14 17 18 15 2.0189 1.8021 1.8082 1.7985 1.806 1.3983 1.5096 1.4215 1.4168 1.4146 1.4053 1.4142 1.4082 1.0924 1.4589 1.108 1.1081 1.2337 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 7 6 6 8 2 2 7 3 3 7 4 4 8 9 9 12 5 5 10 6 6 6 14 14 17 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 8 9 9 7 10 10 7 11 11 8 12 12 12 16 16 10 11 11 14 17 18 17 18 18 113.9963 120.8345 121.2377 117.7957 117.893 120.702 121.4023 119.0299 119.0659 121.9018 120.5561 120.6335 118.8103 119.0023 120.7513 120.2464 120.8259 118.0916 121.0825 108.6535 108.2986 108.3523 111.012 110.9477 109.4946 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 13 1 13 14 15 14 15 14 15 2 2 2 -1 -1 -2 180.832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.7587 182.2245 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 13 13 7 7 7 6 6 9 9 6 6 8 8 2 2 7 7 3 3 7 7 4 4 8 8 9 9 16 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 7 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 8 9 14 17 18 2 10 2 10 3 11 3 11 4 12 4 12 12 16 12 16 5 11 5 11 5 10 5 -91.5442 92.7271 178.7371 -60.5835 58.1037 4.3237 -175.0816 -179.8044 0.7903 -4.4202 175.0094 179.7254 -0.845 0.1443 -179.7662 179.533 -0.3775 179.9095 -0.0391 0.4801 -179.4685 0.0297 -179.9218 179.94 -0.0114 -179.9897 -0.037 -0.0409 -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 0 392.81216999999987 AuxInfo=1/0/N:14,15,13,11,12,9,10,8,7,5,3,4,2,1,6/CRV:1.2,2.2,4.3,5.3,6.3,7.3,8.3,9.3/rA:18IClClClClOC3C3C3C3C3C3CC2C2HHH/rB:;;;;;s6;s2s7;s3s7;s4s8;s9;s5s10s11;s6;s13;s1s14;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.913536 0.000000 6.964491 5.354352 0.000000 9.890274 3.136872 6.209159 0.000000 11.072906 5.389536 5.378780 3.098787 0.000000 5.205650 2.937663 2.936697 5.099048 5.870250 0.000000 6.575245 2.682656 2.683145 3.996182 4.497758 1.377840 0.000000 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2.802128 4.627853 1.798494 2.807026 3.749080 2.473311 1.414607 2.819678 0.000000 9.024701 4.624980 2.777297 4.114688 2.764004 3.743771 2.467097 2.823119 1.405298 2.457464 0.000000 9.619812 4.107853 4.087488 2.797606 1.806035 4.232916 2.836927 2.435017 2.424178 1.414216 1.408150 0.000000 4.710990 3.559970 3.620446 5.978979 6.860405 1.509634 2.439532 3.315870 3.327854 4.588656 4.591513 5.093313 0.000000 3.252563 4.418876 4.518164 7.207444 8.247632 2.411658 3.681005 4.541628 4.567841 5.895377 5.908900 6.457925 1.458863 0.000000 2.018908 5.362472 5.479840 8.313700 9.446578 3.498104 4.838722 5.675946 5.708816 7.057066 7.076399 7.648838 2.692199 1.233663 0.000000 9.744117 5.717325 2.913821 4.971465 2.882968 4.626381 3.456045 3.915477 2.176681 3.445487 1.092362 2.173890 5.411470 6.689502 7.829236 0.000000 5.203807 4.378624 3.078753 6.356746 6.754946 2.134695 2.702744 3.760003 3.128210 4.837381 4.353390 5.063451 1.107976 2.124863 3.252063 5.011668 0.000000 5.200512 3.016637 4.411409 5.477786 6.736638 2.135456 2.685050 3.094682 3.744187 4.323756 4.810348 5.034529 1.108062 2.124133 3.251119 5.716957 1.809648 0.000000 0.5854188 0.0760944 0.0678173 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= 178 178 178 178 178 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 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= 6216 NPrTT= 29466 LenC2= 5275 LenP2D= 16272. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 189 RedAO= T EigKep= 3.36D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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= 178 178 178 178 178 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -2270.41446148906 -2270.44666422650 -0.032202737440 -2270.56471088880 -0.118046662303 -2270.55664963560 0.008061253205 -2270.58437516730 -0.027725531701 -2270.61197671064 -0.027601543341 -2270.61224133359 -0.000264622948 -2270.61228459214 -0.000043258547 -2270.61228953600 -0.000004943862 -2270.61228983644 -0.000000300446 -2270.61228987276 -0.000000036313 -2270.61228987550 -0.000000002742 -2270.61228987585 -0.000000000347 -2270.61228987596 -0.000000000115 -2270.61228987598 -0.000000000016 -2270.61228988 15 2.256655098645e+03 -8.056013276236e+03 2.186411889591e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=164757412. IVT= 128017 IEndB= 128017 NGot= 939524096 MDV= 778196090 LenX= 778196090 LenY= 778159928 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= 17955 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.01587007e-01 -2.99951508e-01 -6.37755332e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 53 17 17 17 17 8 6 6 6 6 6 6 6 6 6 1 1 1 0.014414076 0.001187792 0.004946307 0.024404504 0.045648240 0.002134564 0.027330594 -0.042832735 0.001558025 -0.028434297 0.043134869 -0.001225650 -0.048799521 -0.007621233 -0.002375012 0.002539695 0.000351105 0.010313763 -0.005859525 -0.001334343 0.003761080 -0.015672671 -0.037477792 -0.001466064 -0.022202856 0.030557257 -0.001291681 0.016697795 -0.025979361 0.000125840 -0.002017237 -0.005567730 -0.000472874 0.030885995 -0.001301334 0.001701105 -0.001792417 -0.000422729 -0.002898812 -0.030717509 -0.002447295 -0.020142960 0.035379131 0.002838068 0.010543102 -0.000243597 0.000793455 -0.000194936 0.001866597 0.003146160 -0.002574479 0.002221241 -0.002672396 -0.002441319 0.048799521 0.018552035 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2270.63563175789 -2270.63569089872 -0.000059140833 -2270.63568946350 0.000001435217 -2270.63569209536 -0.000002631858 -2270.63569226742 -0.000000172061 -2270.63569231792 -0.000000050501 -2270.63569232245 -0.000000004528 -2270.63569232275 -0.000000000296 -2270.63569232276 -0.000000000011 -2270.63569232 9 2.255478632458e+03 -7.977539871600e+03 2.147893166144e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=164757412. IVT= 128017 IEndB= 128017 NGot= 939524096 MDV= 778196090 LenX= 778196090 LenY= 778159928 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= 17955 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 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 O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.734766 -100.733915 -100.732615 -100.732112 -18.811006 -10.010963 -10.010163 -10.008649 -10.008174 -10.002843 -9.998491 -9.959682 -9.955063 -9.936129 -9.213472 -9.212706 -9.211476 -9.210879 -7.039933 -7.039246 -7.037819 -7.037089 -7.025488 -7.024585 -7.024429 -7.023680 -7.023337 -7.022883 -7.022692 -7.022125 -0.990691 -0.870717 -0.828184 -0.820933 -0.795312 -0.768263 -0.742312 -0.713267 -0.694812 -0.679886 -0.639784 -0.588473 -0.571092 -0.503999 -0.499151 -0.480263 -0.463388 -0.437270 -0.436894 -0.426834 -0.425291 -0.409047 -0.395106 -0.382697 -0.358942 -0.346771 -0.328166 -0.310665 -0.309443 -0.308675 -0.306286 -0.298078 -0.293658 -0.284475 -0.278615 -0.258529 -0.248504 -0.243363 -0.236434 -0.232907 -0.091636 -0.086914 -0.084193 -0.081464 -0.044418 -0.035243 -0.016942 -0.008369 0.007024 0.033677 0.041229 0.041989 0.050449 0.084099 0.095960 0.121824 0.142017 0.150218 0.155877 0.185308 0.193765 0.201860 0.222303 0.239909 0.248348 0.258838 0.264074 0.267621 0.309032 0.310080 0.325911 0.329278 0.334477 0.338040 0.354916 0.358733 0.363839 0.373578 0.383229 0.390399 0.395536 0.404332 0.424230 0.452625 0.462544 0.473648 0.482202 0.494434 0.504289 0.522719 0.533003 0.573071 0.607165 0.615427 0.623345 0.630190 0.660475 0.669251 0.676989 0.707931 0.720764 0.729096 0.736353 0.741269 0.742852 0.755719 0.766488 0.830753 0.843260 0.878625 0.879491 0.886217 0.898204 0.907986 0.943771 0.965411 0.973218 1.002985 1.036334 1.064806 1.094391 1.098930 1.137368 1.161078 1.215531 1.312417 1.332854 1.723817 5.821050 5.826383 5.853244 5.856804 5.860208 5.875011 5.880001 5.883738 5.891465 5.899727 5.902444 5.967127 8.635316 8.826087 8.841930 8.920601 13.391846 22.193785 22.332391 22.490289 22.519285 22.576009 22.608711 22.625098 22.738866 22.790769 41.532393 217.518093 217.734041 217.754064 217.838315 137.016865 137.016840 137.016860 137.016888 29.116636 15.955505 15.955613 15.955044 15.955924 15.955270 15.959096 15.953888 15.955580 15.953769 21.398556 21.398436 21.398308 21.398453 20.478629 20.478408 20.478558 20.478867 20.497940 20.498091 20.498930 20.498741 20.498000 20.497842 20.498345 20.498516 2.476014 1.930208 2.415400 2.573042 2.951121 2.635449 1.632657 1.280508 2.140984 2.081714 1.626737 1.860361 2.022473 1.718609 1.455189 1.391531 2.037348 1.280878 1.805269 1.083313 2.047062 1.244882 2.076736 2.009029 1.734631 1.691663 2.136172 2.165954 1.065709 2.121478 0.922435 2.383870 2.416923 2.235567 2.581430 2.284105 1.674287 1.542779 1.648711 1.078694 2.699835 1.564708 1.582206 1.738125 2.036378 2.672425 2.758577 1.371974 3.020433 0.420733 0.187191 0.298391 1.830068 2.147723 1.299473 1.605058 1.915933 0.958842 1.609048 1.781698 1.511081 1.807058 1.609414 1.278440 1.726200 1.082986 1.873342 1.339321 1.807004 1.447603 1.877731 1.649922 1.603007 2.333098 2.235737 1.766932 2.268263 1.585515 1.703118 1.693265 1.727353 1.840519 1.843065 1.865933 2.078865 2.230980 2.392958 2.454882 2.684702 2.263701 2.697287 2.237156 3.030291 3.140668 3.117063 3.086150 3.108107 3.087921 3.159624 3.149156 2.814507 2.760530 2.326432 1.205213 1.527231 2.682185 2.778981 3.300463 3.022659 2.899000 2.756813 2.855096 3.028722 2.960497 2.846456 3.084000 2.956011 3.078057 3.182038 3.015427 3.403487 2.846768 3.673956 3.860099 3.985420 3.281884 2.861821 5.416076 16.522390 16.518972 16.525051 16.553277 16.519972 16.519898 16.546870 16.563682 16.557303 16.554292 16.549032 16.500510 34.780253 34.883128 34.896241 34.931169 2.905427 57.399523 57.364749 57.406262 57.407227 57.378223 57.395053 57.396171 57.384740 57.381801 105.841615 561.743963 561.979567 562.002863 562.094721 2.255478632458D+03 PT860S Tue Mar 6 00:06:59 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 I Cl Cl Cl Cl O C C C C C C C C C H H H 0.177094 0.096096 0.059830 0.095741 0.060827 -0.245191 0.641182 -0.277160 -0.366070 -0.117157 -0.239234 -0.152248 -0.383551 0.460287 -0.580922 0.280579 0.245247 0.244649 0.00000 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4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 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 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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|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.03562 1.01551 0.68261 1.08424 1.05846 0.27506 0.82521 0.79400 0.01435 0.01530 0.01426 0.74385 1.22399 0.97507 1.00956 1.09776 0.91917 1.79920 1.78543 1.80234 0.22717 0.22853 0.22753 0.88314 0.70470 0.91604 0.84735 0.60896 0.95402 0.74385 1.22400 0.97489 1.00988 1.09427 0.92424 1.79719 1.78747 1.80248 0.22741 0.22840 0.22761 0.85623 0.73039 0.91676 0.83086 0.65049 0.96300 0.74385 1.22399 0.97507 1.00952 1.09809 0.91576 1.79679 1.78777 1.80246 0.22744 0.22831 0.22755 0.85178 0.73513 0.91743 0.80033 0.64998 0.95685 0.74385 1.22399 0.97492 1.00985 1.09541 0.92146 1.78109 1.80367 1.80239 0.22892 0.22690 0.22764 0.64886 0.93914 0.91553 0.53706 0.93937 0.96166 1.13240 0.85929 0.94932 0.91942 0.95665 1.38257 1.07108 0.18380 0.45427 0.33751 1.17435 0.81397 0.76410 0.25258 0.79556 0.91561 0.84404 -0.02170 -0.29752 0.17681 1.17442 0.81390 0.73769 0.70584 0.89637 0.80506 0.85356 -0.02919 0.00852 0.25645 1.17445 0.81391 0.74246 0.70389 0.89691 0.81136 0.84275 0.07742 -0.03728 0.26279 1.17439 0.81395 0.73422 0.68113 0.87589 0.82592 0.86132 -0.04871 -0.07062 0.23695 1.17434 0.81407 0.75202 0.50842 0.89680 0.94086 0.79162 0.02305 0.12657 0.21032 1.17443 0.81396 0.74030 0.68239 0.77606 0.92989 0.84629 -0.03006 -0.07573 0.24165 1.17439 0.81414 0.74731 0.65599 0.82739 0.99643 0.77959 0.07293 0.19491 0.10136 1.17447 0.81400 0.74636 0.33733 0.92931 0.79803 0.82366 -0.23930 0.10857 0.10392 1.17446 0.81415 0.70091 0.90294 0.88452 0.85396 0.80200 -0.15135 0.29999 0.26029 0.50490 0.20654 0.50686 0.24358 0.50668 0.24405 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 I Cl Cl Cl Cl O C C C C C C C C C H H H 0.185382 0.046198 0.010577 0.051908 0.018281 -0.246306 0.582195 -0.222630 -0.288668 -0.084421 -0.238064 -0.099182 -0.364432 0.403649 -0.541871 0.288560 0.249558 0.249268 0.00000 4.69619507e-01 -3.45586716e-01 -6.87866615e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1937 -0.8784 -1.7484 2.2920 -114.7814 -126.9788 -127.3665 5.1721 -1.1035 0.4842 8.2608 -3.9365 -4.3243 5.1721 -1.1035 0.4842 65.7202 -44.4593 -13.8864 -47.1268 -10.7872 14.9642 -35.3365 -12.7580 -5.5046 1.8307 -8397.0237 -1934.4435 -224.5082 146.1934 89.4815 23.5731 -3.3742 -106.3247 -4.7153 -1971.1893 -1711.4240 -374.5517 12.0718 -33.7048 2.8630 0 -2270.6356923 8.854E-9 1.246E-4 6.1417101,-2.926723,-3.2149871,3.8453038,-0.8204345,0.3599676 C01 [X(C9H3Cl4I1O1)] 0.4696195 -0.3455867 -0.6878666 @ 0.000009532 0.000001863 0.000017793 -0.000061101 -0.000083672 -0.000003327 0.000035597 -0.000049848 -0.000011417 0.000169223 -0.000201718 0.000018063 0.000136342 -0.000002356 0.000017174 -0.000364941 -0.000017134 0.000135606 0.000268213 -0.000008556 0.000099664 0.000062668 0.000108731 0.000012092 -0.000085663 -0.000032163 -0.000014363 -0.000177625 0.000372020 0.000004471 0.000053700 0.000055701 0.000003346 -0.000233894 -0.000173426 -0.000029457 0.000266037 0.000039224 -0.000293363 -0.000177282 -0.000048955 0.000003645 0.000126500 0.000042329 -0.000022014 -0.000000606 -0.000015900 -0.000006790 -0.000010322 0.000023731 0.000032414 -0.000016377 -0.000009870 0.000036463 392.81216999999987 AuxInfo=1/0/N:14,15,13,11,12,9,10,8,7,5,3,4,2,1,6/CRV:1.2,2.2,4.3,5.3,6.3,7.3,8.3,9.3/rA:18IClClClClOC3C3C3C3C3C3CC2C2HHH/rB:;;;;;s6;s2s7;s3s7;s4s8;s9;s5s10s11;s6;s13;s1s14;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000264756 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C9H3Cl4IO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 392.81216999999987 0 1 AuxInfo=1/0/N:14,15,13,11,12,9,10,8,7,5,3,4,2,1,6/CRV:1.2,2.2,4.3,5.3,6.3,7.3,8.3,9.3/rA:18IClClClClOC3C3C3C3C3C3CC2C2HHH/rB:;;;;;s6;s2s7;s3s7;s4s8;s9;s5s10s11;s6;s13;s1s14;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19595.inp" -scrdir="/scratch/" chk=000264756-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 000264756 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 127 35 35 35 35 16 12 12 12 12 12 12 12 12 12 1 1 1 126.9004000 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 5 3 3 3 3 0 0 0 0 0 0 0 0 0 0 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| 0.000369 0.000123 0.022159 0.005859 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.093075e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1303.5324278062 189 415 189 70 70 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 0 392.81216999999987 AuxInfo=1/0/N:14,15,13,11,12,9,10,8,7,5,3,4,2,1,6/CRV:1.2,2.2,4.3,5.3,6.3,7.3,8.3,9.3/rA:18IClClClClOC3C3C3C3C3C3CC2C2HHH/rB:;;;;;s6;s2s7;s3s7;s4s8;s9;s5s10s11;s6;s13;s1s14;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 7.097457 0.000000 7.235162 5.542985 0.000000 10.184488 3.249043 6.426337 0.000000 11.423452 5.601663 5.524641 3.256100 0.000000 5.412380 3.008776 3.045763 5.244147 6.038053 0.000000 6.789924 2.768593 2.786258 4.129297 4.642580 1.398337 0.000000 7.597026 1.802113 4.098983 2.796875 4.112809 2.452278 1.421499 0.000000 7.638172 4.081322 1.808191 4.618170 4.075398 2.453058 1.416801 2.430289 0.000000 8.997481 2.802127 4.627853 1.798493 2.807027 3.749080 2.473311 1.414608 2.819678 0.000000 9.024701 4.624979 2.777297 4.114688 2.764004 3.743770 2.467097 2.823119 1.405298 2.457464 0.000000 9.619813 4.107853 4.087489 2.797605 1.806035 4.232916 2.836927 2.435017 2.424179 1.414216 1.408151 0.000000 4.710990 3.559970 3.620446 5.978979 6.860405 1.509635 2.439532 3.315870 3.327854 4.588655 4.591513 5.093314 0.000000 3.252563 4.418876 4.518163 7.207444 8.247633 2.411658 3.681005 4.541628 4.567841 5.895377 5.908900 6.457925 1.458863 0.000000 2.018908 5.362472 5.479840 8.313700 9.446578 3.498104 4.838722 5.675946 5.708816 7.057066 7.076399 7.648839 2.692200 1.233663 0.000000 9.744117 5.717324 2.913820 4.971465 2.882969 4.626380 3.456044 3.915477 2.176681 3.445487 1.092362 2.173890 5.411470 6.689502 7.829235 0.000000 5.203808 4.378624 3.078752 6.356746 6.754946 2.134694 2.702743 3.760003 3.128210 4.837380 4.353390 5.063451 1.107976 2.124863 3.252063 5.011667 0.000000 5.200513 3.016637 4.411410 5.477786 6.736638 2.135457 2.685051 3.094682 3.744187 4.323756 4.810348 5.034530 1.108062 2.124133 3.251119 5.716957 1.809649 0.000000 C9H3Cl4IO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.81216999999987 AuxInfo=1/0/N:14,15,13,11,12,9,10,8,7,5,3,4,2,1,6/CRV:1.2,2.2,4.3,5.3,6.3,7.3,8.3,9.3/rA:18IClClClClOC3C3C3C3C3C3CC2C2HHH/rB:;;;;;s6;s2s7;s3s7;s4s8;s9;s5s10s11;s6;s13;s1s14;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;; 0.5854189 0.0760944 0.0678173 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= 6216 NPrTT= 29466 LenC2= 5275 LenP2D= 16272. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 189 RedAO= T EigKep= 3.36D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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= 178 178 178 178 178 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -2270.46463428606 -2270.48402198838 -0.019387702324 -2270.57543064440 -0.091408656021 -2270.57036182988 0.005068814520 -2270.59480376092 -0.024441931033 -2270.63529984224 -0.040496081318 -2270.63561187593 -0.000312033694 -2270.63568283667 -0.000070960745 -2270.63569215601 -0.000009319335 -2270.63569245922 -0.000000303215 -2270.63569253133 -0.000000072103 -2270.63569253888 -0.000000007552 -2270.63569253945 -0.000000000568 -2270.63569253961 -0.000000000160 -2270.63569253963 -0.000000000024 -2270.63569253959 0.000000000037 -2270.63569254 16 2.255478731304e+03 -7.977540272618e+03 2.147893420968e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=164757712. IVT= 128317 IEndB= 128317 NGot= 939524096 MDV= 778195790 LenX= 778195790 LenY= 778159628 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= 17955 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= 939523723 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=164635323. 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= 17955 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. 57 vectors produced by pass 0 Test12= 1.46D-14 1.75D-09 XBig12= 5.12D+02 7.58D+00. AX will form 57 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.46D-14 1.75D-09 XBig12= 1.37D+02 2.20D+00. 54 vectors produced by pass 2 Test12= 1.46D-14 1.75D-09 XBig12= 1.05D+00 2.65D-01. 54 vectors produced by pass 3 Test12= 1.46D-14 1.75D-09 XBig12= 1.78D-03 5.26D-03. 53 vectors produced by pass 4 Test12= 1.46D-14 1.75D-09 XBig12= 1.95D-06 1.44D-04. 22 vectors produced by pass 5 Test12= 1.46D-14 1.75D-09 XBig12= 5.09D-10 2.00D-06. 3 vectors produced by pass 6 Test12= 1.46D-14 1.75D-09 XBig12= 6.99D-14 3.65D-08. 2 vectors produced by pass 7 Test12= 1.46D-14 1.75D-09 XBig12= 2.53D-16 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-14 Solved reduced A of dimension 299 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.532 2.390 154.449 -13.740 0.802 62.099 471.781 5.652 297.209 -37.135 2.033 93.641 (Enter /mnt/data/applications/G09/g09/l716.exe) PT892.400S Tue Mar 6 00:10:48 2018 -100.73477 -100.73391 -100.73261 -100.73211 -18.81100 -10.01096 -10.01016 -10.00865 -10.00817 -10.00284 -9.99849 -9.95968 -9.95506 -9.93613 -9.21347 -9.21270 -9.21148 -9.21087 -7.03993 -7.03924 -7.03782 -7.03709 -7.02549 -7.02458 -7.02443 -7.02368 -7.02334 -7.02288 -7.02269 -7.02212 -0.99069 -0.87072 -0.82818 -0.82093 -0.79531 -0.76826 -0.74231 -0.71327 -0.69481 -0.67989 -0.63978 -0.58847 -0.57109 -0.50400 -0.49915 -0.48026 -0.46339 -0.43727 -0.43689 -0.42683 -0.42529 -0.40905 -0.39510 -0.38270 -0.35894 -0.34677 -0.32817 -0.31066 -0.30944 -0.30867 -0.30629 -0.29808 -0.29365 -0.28447 -0.27861 -0.25853 -0.24850 -0.24336 -0.23643 -0.23291 -0.09163 -0.08691 -0.08419 -0.08146 -0.04442 -0.03524 -0.01694 -0.00837 0.00703 0.03368 0.04123 0.04197 0.05045 0.08410 0.09596 0.12183 0.14202 0.15020 0.15588 0.18531 0.19377 0.20186 0.22230 0.23993 0.24836 0.25884 0.26408 0.26762 0.30903 0.31009 0.32591 0.32928 0.33448 0.33804 0.35492 0.35875 0.36385 0.37358 0.38322 0.39040 0.39554 0.40433 0.42423 0.45262 0.46255 0.47366 0.48220 0.49443 0.50429 0.52271 0.53300 0.57306 0.60717 0.61543 0.62335 0.63019 0.66048 0.66925 0.67699 0.70793 0.72077 0.72909 0.73635 0.74127 0.74285 0.75572 0.76648 0.83075 0.84326 0.87862 0.87949 0.88622 0.89821 0.90799 0.94377 0.96542 0.97322 1.00299 1.03634 1.06481 1.09439 1.09893 1.13737 1.16109 1.21553 1.31242 1.33286 1.72383 5.82105 5.82638 5.85324 5.85680 5.86020 5.87501 5.88000 5.88374 5.89147 5.89973 5.90244 5.96713 8.63532 8.82609 8.84193 8.92060 13.39185 22.19379 22.33239 22.49029 22.51929 22.57601 22.60871 22.62510 22.73887 22.79077 41.53239 217.51810 217.73405 217.75406 217.83832 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 I Cl Cl Cl Cl O C C C C C C C C C H H H 0.185386 0.046215 0.010572 0.051893 0.018289 -0.246311 0.582270 -0.222673 -0.288662 -0.084405 -0.238083 -0.099205 -0.364473 0.403649 -0.541869 0.288560 0.249566 0.249283 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 Cl Cl Cl Cl O C C C C C C C C C 0.185386 0.046215 0.010572 0.051893 0.018289 -0.246311 0.582270 -0.222673 -0.288662 -0.084405 0.050477 -0.099205 0.134375 0.403649 -0.541869 0.00000 4.47373912e-01 3.52794379e-01 6.99011376e-01 2.83532263e+02 2.39007224e+00 1.54449082e+02 -1.37402652e+01 8.02253362e-01 6.20993282e+01 -6.3472 -0.0009 -0.0007 0.0026 1.7882 2.7368 11.3346 24.7698 38.3185 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 11.0517 24.7580 38.0768 61.8331 73.9490 113.8823 148.3040 153.1443 180.6794 191.8404 202.6213 221.4258 267.5618 275.6839 311.1555 332.4290 335.1514 351.3785 391.3773 408.0001 516.0011 519.4757 536.4813 601.3279 622.3424 703.0437 743.7179 771.5195 835.8224 852.0656 905.7604 970.6725 1056.4399 1060.4081 1155.1901 1194.6039 1216.8776 1312.0734 1338.9700 1349.7324 1403.8166 1458.0099 1535.0756 1558.9999 2237.7336 2972.9656 3028.9025 3185.6180 16.0523 21.6120 4.2766 18.3250 25.7055 16.4104 10.6834 3.9020 21.5751 18.4968 28.5750 11.8903 12.9204 8.4794 24.5905 5.8417 11.1476 29.3041 10.8967 9.2523 6.3437 6.2698 7.6322 10.7393 10.6122 10.0379 10.1456 10.8836 10.9315 1.4002 9.9774 1.6030 5.7198 5.9845 1.8579 1.0520 4.5789 5.0497 3.5139 2.3670 3.1558 1.1038 10.3921 8.9966 11.8393 1.0548 1.1070 1.0932 0.0012 0.0078 0.0037 0.0413 0.0828 0.1254 0.1384 0.0539 0.4150 0.4011 0.6912 0.3435 0.5450 0.3797 1.4027 0.3804 0.7378 2.1317 0.9834 0.9074 0.9952 0.9969 1.2942 2.2880 2.4217 2.9232 3.3063 3.8169 4.4994 0.5989 4.8227 0.8899 3.7611 3.9648 1.4608 0.8845 3.9949 5.1219 3.7118 2.5407 3.6642 1.3824 14.4282 12.8831 34.9295 5.4928 5.9839 6.5365 0.0148 0.0822 2.8172 0.4482 0.1934 0.6503 1.0318 11.8302 0.1864 0.3826 0.1068 2.1622 1.2912 4.4983 0.1646 1.2336 2.3591 0.2903 7.0637 0.2584 7.9635 11.8442 1.3551 14.7000 10.7521 26.2236 69.9227 41.6051 75.6383 21.1885 115.6711 0.0849 84.4065 11.3929 43.2490 2.4992 79.0634 143.7804 68.4773 80.8561 142.9457 4.8639 13.7502 10.7476 105.8223 25.5125 7.9764 2.3547 53 17 17 17 17 8 6 6 6 6 6 6 6 6 6 1 1 1 0.03 0.16 0.00 -0.21 -0.17 0.00 0.22 -0.19 -0.02 -0.19 0.08 0.01 0.03 0.19 0.01 0.00 -0.26 -0.01 0.00 -0.17 -0.01 -0.09 -0.10 0.00 0.10 -0.12 -0.01 -0.08 0.00 0.00 0.11 -0.01 0.00 0.02 0.05 0.00 -0.01 -0.34 -0.01 0.00 -0.20 -0.01 0.01 -0.07 0.00 0.18 0.03 -0.01 -0.08 -0.42 0.09 0.05 -0.43 -0.11 0.05 -0.01 0.14 -0.03 0.02 -0.34 -0.05 0.02 -0.24 0.00 0.00 0.11 0.00 -0.01 0.44 -0.04 0.03 -0.30 -0.04 0.02 -0.22 -0.03 0.01 -0.17 -0.04 0.01 -0.13 -0.01 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