Gaussian 09 GINC-KIMIK2125 CBGUSER 000086666 EM64L-G09RevD.01 17-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 218.95676999999995 0 1 AuxInfo=1/0/N:7,6,4,5,8,1,3,2/CRV:5.3,7.1/rA:15IOO1CCCCC3HHHHHHH/rB:;;s2;s1s4;s5;s4;s2s3s6;s4;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30480.inp" -scrdir="/scratch/" chk=000086666.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000086666 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 127 16 16 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 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 (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 2 3 4 4 4 5 5 6 6 6 7 7 7 5 4 8 8 5 7 9 6 10 8 11 12 13 14 15 2.176 1.4383 1.367 1.2213 1.5218 1.5246 1.0951 1.5168 1.0949 1.5008 1.0948 1.0925 1.0953 1.0942 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 2 5 5 7 1 1 1 4 4 6 5 5 5 8 8 11 4 4 4 13 13 14 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 5 7 9 7 9 9 4 6 10 6 10 10 8 11 12 11 12 12 13 14 15 14 15 15 3 6 6 110.3445 104.904 108.5082 108.3972 112.8007 113.1288 108.8662 110.2909 110.3521 107.3999 103.2015 113.168 112.4371 102.8341 111.0476 114.0516 107.885 110.8589 109.8289 111.6755 111.088 110.145 108.6984 106.4827 108.5959 124.5712 109.9939 125.4112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 8 8 8 4 4 2 2 2 7 7 7 9 9 9 2 2 2 5 5 5 9 9 9 1 1 1 4 4 4 10 10 10 5 5 11 11 12 12 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 7 9 3 6 1 6 10 1 6 10 1 6 10 13 14 15 13 14 15 13 14 15 8 11 12 8 11 12 8 11 12 2 3 2 3 2 3 19.4924 -101.3038 140.6163 176.5557 -1.7519 89.0906 -28.7876 -150.5772 -152.9906 89.1313 -32.6584 -28.8669 -146.745 91.4654 57.9449 179.4793 -60.155 -57.8367 63.6977 -175.9366 175.7265 -62.7391 57.6266 -90.7926 154.0465 29.3127 27.0427 -88.1182 147.148 149.3234 34.1625 -90.5713 -16.6325 165.0774 100.7913 -77.4989 -138.9173 42.7926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 100 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= 1891 NPrTT= 9354 LenC2= 1872 LenP2D= 7121. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 95 RedAO= T EigKep= 4.46D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00363 0.00622 0.01100 0.02483 0.03654 0.04124 0.04583 0.05326 0.05518 0.05684 0.05758 0.06804 0.07826 0.07893 0.08646 0.09900 0.12031 0.12629 0.15434 0.16009 0.16043 0.16207 0.19185 0.23473 0.25269 0.27634 0.29201 0.30067 0.30316 0.34011 0.34196 0.34227 0.34250 0.34313 0.34363 0.34657 0.36509 0.45858 0.93060 RFO step: Lambda=-1.27502979D-07. 1 2 0.00060570 0.00000026 0.00000186 0.00000185 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 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 D34 D35 D36 D37 D38 4.22502 2.82953 2.67562 2.33863 2.93835 2.90400 2.07928 2.90269 2.07638 2.90396 2.09416 2.07640 2.08748 2.08825 2.08374 1.92693 1.82898 1.90900 1.84296 1.96556 1.97300 1.93610 1.94285 1.93797 1.79840 1.81514 1.96914 2.00455 1.82924 1.93125 2.00932 1.88849 1.92711 1.87571 1.95227 1.92303 1.91183 1.89663 1.88650 1.89228 2.13582 1.89991 2.24737 0.31299 -1.79828 2.40051 3.09066 -0.03768 1.63236 -0.45562 -2.63885 -2.57735 1.61787 -0.56536 -0.36581 -2.45378 1.64618 1.14919 -3.02232 -0.94212 -0.87692 1.23475 -2.96824 -3.10804 -0.99637 1.08383 -1.65934 2.59195 0.46122 0.43194 -1.59995 2.55250 2.59236 0.56046 -1.57027 -0.25660 2.89934 1.80457 -1.32266 -2.43028 0.72567 -0.00003 0.00002 -0.00002 -0.00001 -0.00004 -0.00001 0.00002 0.00011 0.00000 -0.00007 -0.00001 0.00002 0.00006 0.00001 0.00003 0.00002 -0.00001 -0.00004 0.00002 0.00006 0.00000 -0.00003 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00004 0.00004 -0.00004 -0.00003 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00019 -0.00004 -0.00009 -0.00013 -0.00016 -0.00002 -0.00003 -0.00009 0.00002 -0.00028 -0.00011 -0.00001 0.00000 -0.00005 -0.00004 -0.00006 0.00009 -0.00017 0.00012 0.00017 0.00002 -0.00023 -0.00003 -0.00003 0.00023 -0.00004 0.00004 -0.00017 0.00007 0.00012 -0.00015 0.00002 -0.00001 -0.00004 0.00008 0.00023 0.00005 -0.00011 -0.00022 -0.00005 0.00009 0.00004 -0.00011 -0.00029 -0.00045 -0.00016 -0.00010 0.00024 0.00016 0.00024 0.00046 0.00010 0.00018 0.00040 -0.00005 0.00003 0.00025 0.00043 0.00050 0.00061 0.00032 0.00040 0.00051 0.00034 0.00041 0.00053 -0.00002 -0.00014 -0.00007 -0.00010 -0.00022 -0.00015 -0.00018 -0.00030 -0.00024 -0.00008 0.00028 0.00010 0.00047 0.00006 0.00043 -0.00022 0.00009 0.00002 0.00008 -0.00004 -0.00007 0.00010 0.00047 -0.00001 -0.00007 0.00007 0.00009 0.00019 0.00006 0.00013 0.00015 -0.00004 -0.00028 0.00002 0.00019 0.00013 -0.00006 0.00007 0.00015 0.00023 0.00005 -0.00030 -0.00020 0.00000 0.00012 -0.00006 0.00017 -0.00001 -0.00020 0.00017 0.00015 -0.00036 -0.00006 -0.00004 0.00014 0.00001 -0.00001 0.00000 -0.00010 -0.00016 0.00004 -0.00004 -0.00008 0.00054 0.00030 0.00069 0.00029 0.00004 0.00043 0.00047 0.00023 0.00062 0.00027 0.00041 0.00045 0.00038 0.00052 0.00056 0.00010 0.00023 0.00028 -0.00049 -0.00075 -0.00054 -0.00030 -0.00056 -0.00035 -0.00076 -0.00102 -0.00081 0.00027 0.00022 0.00049 0.00045 0.00034 0.00030 -0.00041 0.00005 -0.00006 -0.00005 -0.00020 -0.00009 0.00007 0.00038 0.00001 -0.00035 -0.00004 0.00008 0.00019 0.00000 0.00009 0.00010 0.00005 -0.00045 0.00015 0.00036 0.00015 -0.00029 0.00003 0.00012 0.00047 0.00001 -0.00026 -0.00038 0.00008 0.00024 -0.00021 0.00019 -0.00002 -0.00024 0.00025 0.00038 -0.00031 -0.00018 -0.00026 0.00010 0.00009 0.00003 -0.00013 -0.00039 -0.00061 -0.00012 -0.00014 0.00017 0.00070 0.00054 0.00115 0.00039 0.00022 0.00083 0.00043 0.00026 0.00087 0.00070 0.00091 0.00106 0.00070 0.00091 0.00107 0.00044 0.00065 0.00081 -0.00051 -0.00089 -0.00061 -0.00040 -0.00078 -0.00050 -0.00095 -0.00133 -0.00104 0.00018 0.00051 0.00059 0.00092 0.00040 0.00073 4.22461 2.82958 2.67556 2.33859 2.93815 2.90391 2.07935 2.90307 2.07639 2.90361 2.09412 2.07648 2.08768 2.08826 2.08383 1.92703 1.82903 1.90855 1.84310 1.96592 1.97315 1.93581 1.94288 1.93809 1.79886 1.81515 1.96889 2.00417 1.82931 1.93150 2.00911 1.88868 1.92709 1.87547 1.95253 1.92341 1.91151 1.89645 1.88624 1.89237 2.13591 1.89993 2.24724 0.31260 -1.79890 2.40039 3.09053 -0.03751 1.63306 -0.45508 -2.63770 -2.57696 1.61809 -0.56453 -0.36538 -2.45352 1.64705 1.14989 -3.02142 -0.94106 -0.87622 1.23566 -2.96717 -3.10760 -0.99572 1.08464 -1.65985 2.59106 0.46061 0.43154 -1.60074 2.55200 2.59141 0.55913 -1.57131 -0.25642 2.89985 1.80517 -1.32175 -2.42988 0.72639 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000025 0.002169 0.000606 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.072904e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 5 4 8 8 5 7 9 6 10 8 11 12 13 14 15 2.2358 1.4973 1.4159 1.2376 1.5549 1.5367 1.1003 1.536 1.0988 1.5367 1.1082 1.0988 1.1046 1.1051 1.1027 -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 = 0.0001|-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 4 2 2 2 5 5 7 1 1 1 4 4 6 5 5 5 8 8 11 4 4 4 13 13 14 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 5 7 9 7 9 9 4 6 10 6 10 10 8 11 12 11 12 12 13 14 15 14 15 15 3 6 6 110.4052 104.7929 109.3774 105.5936 112.6184 113.0445 110.9303 111.3169 111.0374 103.0406 103.9996 112.8236 114.852 104.8076 110.6527 115.1258 108.2024 110.415 107.4701 111.8569 110.1814 109.5396 108.6688 108.0884 108.4194 122.3734 108.8566 128.7649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 8 8 8 4 4 2 2 2 7 7 7 9 9 9 2 2 2 5 5 5 9 9 9 1 1 1 4 4 4 10 10 10 5 5 11 11 12 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 4 4 4 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 5 7 9 3 6 1 6 10 1 6 10 1 6 10 13 14 15 13 14 15 13 14 15 8 11 12 8 11 12 8 11 12 2 3 2 3 2 17.9327 -103.0341 137.5391 177.0819 -2.1588 93.5271 -26.1049 -151.1948 -147.6711 92.697 -32.393 -20.9592 -140.5912 94.3189 65.8438 -173.1663 -53.9797 -50.2439 70.7459 -170.0674 -178.0776 -57.0877 62.0989 -95.073 148.5077 26.4261 24.7486 -91.6707 146.2477 148.5313 32.112 -89.9696 -14.7023 166.1202 103.3945 -75.783 -139.2448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.95676999999995 AuxInfo=1/0/N:7,6,4,5,8,1,3,2/CRV:5.3,7.1/rA:15IOO1CCCCC3HHHHHHH/rB:;;s2;s1s4;s5;s4;s2s3s6;s4;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 3.606944 0.000000 4.556118 2.292383 0.000000 3.057342 1.438258 3.477246 0.000000 2.175959 2.347411 3.535828 1.521797 0.000000 3.054693 2.350320 2.422467 2.381342 1.516783 0.000000 4.412800 2.405228 4.258833 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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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.03673 0.94644 0.99846 0.86258 0.97384 0.73486 0.53093 0.70026 0.03610 0.02495 0.02966 1.13234 0.85930 0.95418 0.86981 1.05403 1.18424 1.21035 0.19769 0.34506 0.36307 1.13250 0.85917 0.97841 0.83860 1.06765 1.10604 1.21704 0.21481 0.36489 0.41097 1.17441 0.81404 0.75195 0.50777 0.75280 0.89535 0.92386 0.03852 -0.03033 0.17000 1.17444 0.81411 0.71882 0.76258 0.89331 0.80594 0.88207 0.17113 0.14585 0.26557 1.17418 0.81418 0.73164 0.61471 0.84697 0.96145 0.91438 0.03712 0.32620 0.13698 1.17420 0.81432 0.72868 0.67602 0.93713 0.87518 0.92383 0.21703 0.13864 0.21289 1.17455 0.81403 0.80432 0.20996 0.88578 0.77160 0.82225 0.04640 0.10774 0.14338 0.51720 0.19609 0.51254 0.17491 0.50960 0.21359 0.50708 0.18167 0.51316 0.25759 0.51180 0.26105 0.50997 0.23091 -3.5706 -2.2739 2.7236 5.0337 -72.2855 -59.4945 -60.2744 0.4688 2.6220 -0.5730 -8.2674 4.5236 3.7437 0.4688 2.6220 -0.5730 76.2105 -73.1426 20.9940 26.6530 -34.1492 7.3487 29.7100 -22.4657 1.5255 2.5121 -1009.5222 -791.4474 -229.1038 138.8570 -39.0793 141.8165 34.6857 -41.4092 40.5509 -284.6707 -188.0062 -168.3060 0.6104 0.4659 50.4335 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.95676999999995 AuxInfo=1/0/N:7,6,4,5,8,1,3,2/CRV:5.3,7.1/rA:15IOO1CCCCC3HHHHHHH/rB:;;s2;s1s4;s5;s4;s2s3s6;s4;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 3.790429 0.000000 4.782426 2.326507 0.000000 3.153414 1.497324 3.571359 0.000000 2.235785 2.418392 3.637454 1.554907 0.000000 3.134292 2.402626 2.504891 2.435720 1.536039 0.000000 4.483009 2.475967 4.389221 1.536731 2.572397 3.281831 0.000000 3.817132 1.415876 1.237551 2.392699 2.434630 1.536709 3.314300 0.000000 3.042301 2.082883 4.290890 1.100306 2.228866 3.336888 2.186386 3.191951 0.000000 2.704565 3.358078 4.568780 2.224965 1.098773 2.232793 2.688422 3.382735 2.832342 0.000000 4.070670 3.005815 2.933251 2.957501 2.188201 1.108181 3.292894 2.157186 3.996258 2.454334 0.000000 3.081436 3.255620 2.786951 3.379374 2.236073 1.098784 4.352013 2.178707 4.134668 2.838278 1.779463 0.000000 4.944108 2.799640 4.183495 2.201307 2.776891 3.045299 1.104649 3.214473 3.113502 2.777613 2.699467 4.120779 0.000000 4.605417 3.436770 5.392676 2.180461 2.912768 3.936385 1.105056 4.251997 2.512863 2.657269 3.919804 4.933930 1.795239 0.000000 5.273001 2.668300 4.653893 2.170461 3.513689 4.094587 1.102668 3.745461 2.533786 3.764076 4.131021 5.175295 1.786757 1.790824 0.000000 2.0311205 0.6847571 0.5729332 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= 95 95 95 95 95 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 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= 1891 NPrTT= 9354 LenC2= 1870 LenP2D= 7079. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 95 RedAO= T EigKep= 5.12D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 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= 95 95 95 95 95 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -355.994271490648 -355.935755309938 0.058516180710 -356.097292581167 -0.161537271229 -356.097336732764 -0.000044151596 -356.146487787937 -0.049151055174 -356.170749276155 -0.024261488218 -356.170863309186 -0.000114033031 -356.170889510663 -0.000026201477 -356.170891302437 -0.000001791774 -356.170891514453 -0.000000212016 -356.170891534731 -0.000000020277 -356.170891535596 -0.000000000865 -356.170891535658 -0.000000000062 -356.170891535661 -0.000000000003 -356.170891536 14 3.471249330324e+02 -1.551294007773e+03 4.860492781358e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11365735. IVT= 46985 IEndB= 46985 NGot= 4160749568 MDV= 4150303504 LenX= 4150303504 LenY= 4150294038 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= 4560 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.40479392e+00 -8.94617556e-01 1.07153109e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 53 8 8 6 6 6 6 6 1 1 1 1 1 1 1 -0.008685530 0.010178977 -0.004325089 0.013552826 -0.009868574 -0.030777298 0.031018884 0.006628457 -0.009684305 -0.021692930 -0.019476387 -0.000563571 -0.009134495 -0.000016574 0.015260682 -0.008430784 0.006258239 0.003970997 0.000899667 -0.005174665 0.002554156 0.007766387 0.012423394 0.014233197 -0.000713611 0.001887109 -0.004465222 -0.006461607 0.000678246 -0.001399916 0.001442532 -0.001491495 0.008162515 0.002866222 0.002069413 0.003641960 0.003182177 0.000758612 0.006094298 -0.006116387 -0.002039042 0.001676429 0.000506649 -0.002815710 -0.004378834 0.031018884 0.010060192 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -356.179229266864 -356.179340203225 -0.000110936361 -356.179321337659 0.000018865566 -356.179342897630 -0.000021559971 -356.179343525693 -0.000000628063 -356.179343645719 -0.000000120026 -356.179343648304 -0.000000002585 -356.179343648540 -0.000000000236 -356.179343648559 -0.000000000019 -356.179343648565 -0.000000000006 -356.179343649 10 3.465747016570e+02 -1.533558335354e+03 4.775931452110e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11364650. IVT= 46985 IEndB= 46985 NGot= 4160749568 MDV= 4150303504 LenX= 4150303504 LenY= 4150294038 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= 4560 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 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 -18.814838 -18.770606 -10.040549 -9.994086 -9.986123 -9.947149 -9.919695 -1.016345 -0.952622 -0.771804 -0.718935 -0.659090 -0.611997 -0.569764 -0.521886 -0.473253 -0.460459 -0.421751 -0.403929 -0.400755 -0.381220 -0.371617 -0.364305 -0.340807 -0.320783 -0.309782 -0.264977 -0.243779 -0.242322 -0.235290 -0.095971 -0.056232 0.021361 0.025658 0.032093 0.046944 0.077570 0.087672 0.095854 0.097079 0.118475 0.140560 0.146141 0.155653 0.167924 0.187872 0.198251 0.217122 0.234394 0.242039 0.273465 0.282211 0.296992 0.318139 0.329246 0.338327 0.353349 0.363166 0.390126 0.408418 0.418744 0.443189 0.471308 0.504542 0.600777 0.677278 0.720463 0.730388 0.757011 0.776340 0.802837 0.822808 0.839082 0.858763 0.918243 0.970795 0.984256 1.032935 1.054364 1.074001 1.080787 1.099593 1.189028 1.258033 1.278933 1.624323 1.701721 12.593811 22.347612 22.444021 22.530268 22.595322 22.609003 41.484203 41.529299 29.115830 29.116933 15.957590 15.959699 15.959734 15.955404 15.956186 2.457639 2.720807 1.521064 1.532993 0.900648 1.263433 1.453888 1.684749 1.246217 1.102927 1.618255 1.272959 1.150340 1.576754 1.638185 1.569644 1.295780 2.185155 1.157292 2.260853 0.898935 0.598753 2.158705 1.195665 2.246231 1.132709 0.442498 0.764486 0.968036 0.993570 1.112806 1.384731 1.598263 1.489215 1.439453 1.075926 1.107820 1.292458 1.238735 1.539554 1.620589 1.290896 1.528675 1.317984 2.296531 1.588253 1.203006 1.902164 1.920194 1.640874 2.227392 2.506289 1.672985 2.075152 1.503257 1.802135 3.298420 2.461636 2.385069 1.750130 2.138982 2.072920 1.752598 2.373063 2.638167 2.686220 2.686101 2.930204 2.951579 2.576692 2.807022 2.580862 2.642900 2.610370 2.780647 2.764122 2.720784 2.795266 5.027885 5.295237 2.812795 57.405908 57.408845 57.401649 57.366857 57.382308 105.849370 105.841437 3.465747016570D+02 PT373.600S 2017-06-17T17:57:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 I O O C C C C C H H H H H H H 0.125205 -0.170064 -0.190085 0.001640 -0.633804 -0.557812 -0.697907 0.219983 0.286714 0.312552 0.276812 0.311243 0.229247 0.227155 0.259119 0.00000 -9.94715 -9.91970 -1.01634 -0.95262 -0.77180 -0.71894 -0.65909 -0.61200 -0.56976 -0.52189 -0.47325 -0.46046 -0.42175 -0.40393 -0.40076 -0.38122 -0.37162 -0.36430 -0.34081 -0.32078 -0.30978 -0.26498 -0.24378 -0.24232 -0.23529 -0.09597 -0.05623 0.02136 0.02566 0.03209 0.04694 0.07757 0.08767 0.09585 0.09708 0.11848 0.14056 0.14614 0.15565 0.16792 0.18787 0.19825 0.21712 0.23439 0.24204 0.27347 0.28221 0.29699 0.31814 0.32925 0.33833 0.35335 0.36317 0.39013 0.40842 0.41874 0.44319 0.47131 0.50454 0.60078 0.67728 0.72046 0.73039 0.75701 0.77634 0.80284 0.82281 0.83908 0.85876 0.91824 0.97079 0.98426 1.03294 1.05436 1.07400 1.08079 1.09959 1.18903 1.25803 1.27893 1.62432 1.70172 12.59381 22.34761 22.44402 22.53027 22.59532 22.60900 41.48420 41.52930 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 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 -18.81484 -18.77061 -10.04055 -9.99409 -9.98612 -9.94715 -9.91970 -1.01634 -0.95262 -0.77180 -0.71894 -0.65909 -0.61200 -0.56976 -0.52189 -0.47325 -0.46046 -0.42175 -0.40393 -0.40076 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1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.03757 0.94729 0.97270 0.86618 0.98644 0.71744 0.56002 0.73310 0.03460 0.02553 0.03180 1.13248 0.85919 0.96046 0.89320 1.03357 1.16981 1.19039 0.22969 0.36168 0.38042 1.13255 0.85912 0.98191 0.84688 1.05441 1.11443 1.20322 0.21901 0.37430 0.40822 1.17452 0.81403 0.75222 0.53850 0.72744 0.88110 0.91616 0.04888 -0.01878 0.16081 1.17453 0.81412 0.72231 0.77074 0.87376 0.79001 0.87170 0.16819 0.15811 0.24891 1.17424 0.81421 0.72968 0.63677 0.83484 0.95426 0.90294 0.03860 0.29414 0.13981 1.17423 0.81435 0.72794 0.68601 0.93179 0.86677 0.92015 0.21421 0.13503 0.21296 1.17468 0.81404 0.80581 0.24746 0.86864 0.75440 0.80294 0.04460 0.11457 0.14018 0.51401 0.20451 0.51052 0.17858 0.50346 0.22916 0.50431 0.19144 0.50921 0.26454 0.50710 0.26731 0.50631 0.23446 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 I O O C C C C C H H H H H H H 0.087324 -0.210879 -0.194048 0.005137 -0.592394 -0.519486 -0.683436 0.232691 0.281480 0.310898 0.267387 0.304253 0.226256 0.225583 0.259235 0.00000 -1.36634270e+00 -8.79608520e-01 1.15641346e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4729 -2.2357 2.9393 5.0694 -72.7716 -59.6615 -60.4617 1.0634 3.0379 -0.3329 -8.4734 4.6368 3.8366 1.0634 3.0379 -0.3329 80.8170 -74.3984 18.0835 28.4179 -33.8717 6.3710 32.1022 -22.9197 1.0268 2.7901 -1118.3974 -811.3550 -223.3303 147.8534 -25.3379 155.7249 27.4319 -31.8452 31.6834 -301.9580 -205.7152 -173.0464 -3.3207 3.4766 56.3355 0 -356.1793436 4.804E-9 5.423E-5 -6.2997439,3.4473544,2.8523895,0.7906212,2.2586148,-0.2474831 C01 [X(C5H7I1O2)] -1.3663427 -0.8796085 1.1564135 @ 0.000016234 -0.000024072 0.000028705 0.000040135 0.000003311 0.000044019 -0.000005934 0.000009943 0.000046809 -0.000039763 0.000056771 0.000060531 -0.000153517 0.000048598 -0.000133209 0.000161528 -0.000089054 0.000009733 -0.000055545 0.000056636 -0.000100281 -0.000052840 0.000033150 0.000006163 -0.000013822 -0.000012084 -0.000023356 0.000035443 -0.000058856 0.000022811 -0.000006320 0.000022814 0.000025153 -0.000015989 0.000014947 0.000034407 0.000031692 -0.000038761 0.000034820 0.000012239 -0.000027334 -0.000006692 0.000046459 0.000003992 -0.000049616 218.95676999999995 AuxInfo=1/0/N:7,6,4,5,8,1,3,2/CRV:5.3,7.1/rA:15IOO1CCCCC3HHHHHHH/rB:;;s2;s1s4;s5;s4;s2s3s6;s4;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000086666 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H7IO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 218.95676999999995 0 1 AuxInfo=1/0/N:7,6,4,5,8,1,3,2/CRV:5.3,7.1/rA:15IOO1CCCCC3HHHHHHH/rB:;;s2;s1s4;s5;s4;s2s3s6;s4;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3914.inp" -scrdir="/scratch/" chk=000086666-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000086666 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 127 16 16 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 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 (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| 0.000345 0.000092 0.007839 0.003838 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.815235e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 353.2111090990 95 215 95 30 30 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 0 218.95676999999995 AuxInfo=1/0/N:7,6,4,5,8,1,3,2/CRV:5.3,7.1/rA:15IOO1CCCCC3HHHHHHH/rB:;;s2;s1s4;s5;s4;s2s3s6;s4;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 3.790429 0.000000 4.782426 2.326507 0.000000 3.153414 1.497324 3.571360 0.000000 2.235785 2.418391 3.637453 1.554908 0.000000 3.134292 2.402626 2.504892 2.435720 1.536039 0.000000 4.483011 2.475967 4.389221 1.536732 2.572398 3.281831 0.000000 3.817133 1.415876 1.237551 2.392700 2.434630 1.536709 3.314300 0.000000 3.042301 2.082882 4.290890 1.100306 2.228866 3.336888 2.186387 3.191952 0.000000 2.704566 3.358079 4.568780 2.224966 1.098774 2.232793 2.688423 3.382735 2.832343 0.000000 4.070670 3.005815 2.933251 2.957501 2.188201 1.108180 3.292894 2.157186 3.996258 2.454334 0.000000 3.081437 3.255620 2.786951 3.379375 2.236073 1.098784 4.352013 2.178707 4.134668 2.838278 1.779463 0.000000 4.944109 2.799641 4.183495 2.201307 2.776892 3.045299 1.104648 3.214473 3.113502 2.777613 2.699467 4.120779 0.000000 4.605418 3.436770 5.392676 2.180461 2.912769 3.936384 1.105056 4.251997 2.512863 2.657269 3.919804 4.933930 1.795239 0.000000 5.273002 2.668300 4.653894 2.170461 3.513690 4.094587 1.102668 3.745461 2.533786 3.764077 4.131022 5.175295 1.786757 1.790825 0.000000 C5H7IO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.95676999999995 AuxInfo=1/0/N:7,6,4,5,8,1,3,2/CRV:5.3,7.1/rA:15IOO1CCCCC3HHHHHHH/rB:;;s2;s1s4;s5;s4;s2s3s6;s4;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; 2.0311202 0.6847569 0.5729330 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= 1891 NPrTT= 9354 LenC2= 1870 LenP2D= 7079. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 95 RedAO= T EigKep= 5.12D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 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= 95 95 95 95 95 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -356.009341810625 -355.924917956505 0.084423854120 -356.096611844860 -0.171693888355 -356.098487388850 -0.001875543990 -356.158231473068 -0.059744084218 -356.178980048188 -0.020748575120 -356.179193114781 -0.000213066593 -356.179297529460 -0.000104414679 -356.179299821735 -0.000002292274 -356.179300047440 -0.000000225705 -356.179300099781 -0.000000052342 -356.179300103389 -0.000000003607 -356.179300103562 -0.000000000173 -356.179300103571 -0.000000000010 -356.179300104 14 3.465747891870e+02 -1.533558234127e+03 4.775930357377e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11364806. IVT= 47141 IEndB= 47141 NGot= 4160749568 MDV= 4150303348 LenX= 4150303348 LenY= 4150293882 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= 4560 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= 4160749319 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=11357484. 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= 4560 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 46 vectors produced by pass 0 Test12= 4.06D-15 2.08D-09 XBig12= 1.37D+02 8.35D+00. AX will form 46 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.06D-15 2.08D-09 XBig12= 5.14D+01 1.90D+00. 45 vectors produced by pass 2 Test12= 4.06D-15 2.08D-09 XBig12= 1.75D-01 6.64D-02. 45 vectors produced by pass 3 Test12= 4.06D-15 2.08D-09 XBig12= 9.16D-05 1.09D-03. 28 vectors produced by pass 4 Test12= 4.06D-15 2.08D-09 XBig12= 7.75D-09 1.18D-05. 3 vectors produced by pass 5 Test12= 4.06D-15 2.08D-09 XBig12= 5.44D-13 1.10D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 212 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.268 -3.346 75.470 -8.547 -0.101 57.350 165.157 -1.776 131.203 -22.095 1.297 99.029 (Enter /mnt/data/applications/G09/g09/l716.exe) PT231S 2017-06-17T17:58:36.000+02:00 -18.81484 -18.77061 -10.04056 -9.99408 -9.98612 -9.94716 -9.91969 -1.01635 -0.95262 -0.77181 -0.71894 -0.65909 -0.61200 -0.56977 -0.52189 -0.47325 -0.46046 -0.42176 -0.40393 -0.40075 -0.38122 -0.37162 -0.36431 -0.34081 -0.32078 -0.30978 -0.26498 -0.24378 -0.24231 -0.23529 -0.09597 -0.05624 0.02135 0.02565 0.03209 0.04696 0.07757 0.08766 0.09585 0.09707 0.11848 0.14057 0.14614 0.15566 0.16792 0.18787 0.19825 0.21712 0.23440 0.24205 0.27347 0.28221 0.29700 0.31814 0.32923 0.33833 0.35335 0.36317 0.39012 0.40840 0.41873 0.44321 0.47133 0.50453 0.60078 0.67728 0.72052 0.73041 0.75703 0.77635 0.80287 0.82280 0.83908 0.85877 0.91826 0.97079 0.98426 1.03294 1.05438 1.07401 1.08079 1.09959 1.18904 1.25805 1.27894 1.62433 1.70172 12.59383 22.34761 22.44403 22.53027 22.59533 22.60900 41.48420 41.52930 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 I O O C C C C C H H H H H H H 0.087289 -0.210888 -0.194035 0.005170 -0.592193 -0.519705 -0.683406 0.232717 0.281469 0.310862 0.267433 0.304295 0.226234 0.225552 0.259206 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 I O O C C C C C 0.087289 -0.210888 -0.194035 0.286640 -0.281331 0.052022 0.027587 0.232717 0.00000 3.74648922e-01 1.57377976e+00 1.16647733e+00 9.92679527e+01 -3.34594844e+00 7.54702640e+01 -8.54678088e+00 -1.00612571e-01 5.73495922e+01 -17.5064 -7.7622 -0.0006 -0.0004 -0.0004 5.1381 58.1077 105.9459 169.2062 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 57.9601 105.7628 169.2016 215.5417 254.0481 260.0053 404.2387 466.7694 500.2475 580.4907 635.1612 700.8944 775.4518 836.7526 895.6767 930.2108 1007.5405 1015.9720 1069.3320 1099.4925 1110.2342 1138.5717 1188.6999 1219.7592 1281.8529 1301.5721 1318.6231 1387.2052 1433.0629 1460.3909 1472.0292 1716.4840 2991.5656 3002.6778 3077.9437 3096.7663 3105.8869 3112.7189 3118.3233 7.6590 4.7613 4.5082 1.0952 3.2625 2.8080 4.1709 5.3450 2.4957 3.8190 6.1217 4.1079 5.2249 2.9037 3.0186 2.2306 1.8609 2.1875 3.1545 2.3068 1.6989 1.2483 1.2474 1.6977 1.4058 1.4483 1.3028 1.2078 1.0761 1.0503 1.0475 12.6450 1.0361 1.0682 1.0937 1.0956 1.0982 1.0897 1.0941 0.0152 0.0314 0.0760 0.0300 0.1241 0.1118 0.4016 0.6861 0.3680 0.7582 1.4551 1.1890 1.8511 1.1978 1.4268 1.1372 1.1130 1.3303 2.1253 1.6430 1.2338 0.9535 1.0385 1.4882 1.3609 1.4456 1.3347 1.3694 1.3020 1.3198 1.3374 21.9507 5.4634 5.6743 6.1046 6.1905 6.2417 6.2206 6.2680 4.8220 0.1874 1.4001 0.1943 1.8814 6.8535 10.1035 3.0916 7.1474 7.9588 3.3677 2.9719 17.5071 26.7595 37.0509 36.9522 13.5225 32.6970 137.5125 44.1587 56.8274 18.4802 45.6164 8.7324 6.5043 7.8180 3.6361 18.3472 25.8915 13.7522 11.9165 360.5992 12.0672 4.8695 2.4342 23.0627 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