Gaussian 09 GINC-KIMIK2034 CBGUSER 000070154 EM64L-G09RevD.01 9-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 213.06171599999993 0 1 AuxInfo=1/0/N:14,12,13,11,10,9,5,3,4,2,1,8,6,7/E:(2,3)(4,5)(8,9)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1/rA:14FFFFFO1O1NC3C3C3C3C3C3/rB:;;;;;;s6s7;s8;s1s9;s2s9;s3s11;s4s10;s5s12s13;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6188.inp" -scrdir="/scratch/" chk=000070154.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000070154 1 2 3 4 5 6 7 8 9 10 11 12 13 14 19 19 19 19 19 16 16 14 12 12 12 12 12 12 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1 1 1 1 1 0 0 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 6 7 8 9 9 10 11 12 13 10 11 12 13 14 8 8 9 10 11 13 12 14 14 1.3407 1.3408 1.3392 1.3393 1.3394 1.2548 1.2547 1.42 1.3948 1.3949 1.3949 1.395 1.3948 1.3948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 8 8 10 1 1 9 2 2 9 3 3 11 4 4 10 5 5 12 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 9 9 10 11 11 9 13 13 9 12 12 11 14 14 10 14 14 12 13 13 122.0349 118.9774 118.9877 120.0047 119.9925 120.0028 120.6371 119.3663 119.9966 120.6338 119.3696 119.9966 120.0054 119.9995 119.9951 120.0029 119.9923 120.0048 119.9951 120.0007 120.0043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 8 8 11 11 8 8 10 10 1 1 9 9 2 2 9 9 3 3 11 11 4 4 10 10 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 10 11 10 11 1 13 1 13 2 12 2 12 4 14 4 14 3 14 3 14 5 13 5 13 5 12 5 12 0.006 -179.9939 179.9806 -0.0193 0.0594 -179.9904 -179.9407 0.0095 0.0192 179.9999 -179.9807 0.0 0.049 179.9366 -179.9018 -0.0142 -0.0541 179.9762 179.965 -0.0047 0.0452 -179.9698 -179.985 0.0 -0.118 179.8971 179.9945 0.0095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 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 14 14 14 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= 3570 NPrTT= 19600 LenC2= 3215 LenP2D= 11570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.21D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01427 0.01923 0.02152 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.09678 0.24038 0.24998 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25016 0.25704 0.26683 0.35141 0.42668 0.45454 0.46480 0.46492 0.47394 0.49989 0.53541 0.57008 0.57031 0.57369 0.57400 0.70293 0.81492 RFO step: Lambda=-2.36655214D-06. 1 2 0.00027541 0.00000008 0.00000377 0.00000377 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 2.60700 2.60701 2.61550 2.61550 2.60727 2.43139 2.43138 2.81845 2.69176 2.69174 2.66270 2.66270 2.65661 2.65661 2.17465 2.05428 2.05425 2.11282 2.11276 2.05761 2.14853 2.02626 2.10840 2.14850 2.02628 2.10841 2.08927 2.09034 2.10358 2.08927 2.09034 2.10358 2.09919 2.09919 2.08480 -0.00025 3.14136 -3.14076 0.00085 0.00004 -3.14156 -3.14157 0.00001 -0.00002 3.14155 3.14159 -0.00003 -0.00002 3.14158 3.14158 -0.00001 0.00000 -3.14158 -3.14157 0.00004 -0.00001 3.14158 3.14157 -0.00003 0.00002 -3.14157 -3.14158 0.00001 -0.00034 -0.00034 -0.00045 -0.00045 -0.00045 -0.00043 -0.00042 0.00022 0.00026 0.00027 0.00018 0.00018 0.00018 0.00018 0.00035 -0.00018 -0.00017 -0.00003 0.00000 0.00003 0.00001 0.00002 -0.00003 0.00003 0.00001 -0.00004 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 -0.00003 -0.00003 0.00006 0.00005 0.00006 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00022 -0.00021 -0.00017 -0.00016 -0.00005 0.00031 0.00031 -0.00053 0.00026 0.00026 0.00011 0.00011 0.00006 0.00005 -0.00016 0.00005 0.00006 0.00001 0.00003 -0.00004 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00003 -0.00003 0.00006 0.00013 0.00013 -0.00017 -0.00017 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00050 -0.00051 -0.00071 -0.00071 -0.00079 -0.00082 -0.00081 0.00069 0.00026 0.00028 0.00018 0.00018 0.00023 0.00023 0.00099 -0.00052 -0.00047 -0.00012 -0.00003 0.00015 0.00005 0.00003 -0.00008 0.00009 0.00001 -0.00010 0.00014 -0.00008 -0.00006 0.00014 -0.00008 -0.00007 -0.00008 -0.00008 0.00015 0.00040 0.00038 -0.00011 -0.00013 0.00001 -0.00003 0.00002 -0.00001 0.00005 0.00003 0.00003 0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00072 -0.00072 -0.00087 -0.00087 -0.00084 -0.00051 -0.00051 0.00016 0.00052 0.00054 0.00029 0.00029 0.00028 0.00028 0.00085 -0.00045 -0.00039 -0.00010 -0.00001 0.00011 0.00005 0.00005 -0.00010 0.00009 0.00002 -0.00011 0.00016 -0.00010 -0.00005 0.00016 -0.00010 -0.00006 -0.00011 -0.00011 0.00022 0.00052 0.00051 -0.00028 -0.00029 0.00001 -0.00002 0.00003 -0.00001 0.00004 0.00003 0.00003 0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00003 -0.00001 -0.00001 2.60629 2.60629 2.61462 2.61462 2.60643 2.43088 2.43088 2.81860 2.69228 2.69229 2.66299 2.66299 2.65689 2.65689 2.17550 2.05383 2.05386 2.11271 2.11276 2.05771 2.14858 2.02631 2.10830 2.14860 2.02630 2.10829 2.08943 2.09023 2.10352 2.08943 2.09023 2.10352 2.09908 2.09908 2.08502 0.00027 -3.14132 -3.14104 0.00056 0.00005 -3.14159 -3.14155 0.00000 0.00002 3.14158 -3.14157 -0.00001 -0.00003 3.14156 -3.14158 0.00001 -0.00002 3.14157 -3.14158 0.00002 -0.00001 3.14158 3.14158 -0.00001 -0.00001 3.14158 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000449 0.000165 0.000853 0.000275 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.655539e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 6 7 8 9 9 10 11 12 13 10 11 12 13 14 8 8 9 10 11 13 12 14 14 1.3796 1.3796 1.3841 1.3841 1.3797 1.2866 1.2866 1.4915 1.4244 1.4244 1.409 1.409 1.4058 1.4058 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 6 6 7 8 8 10 1 1 9 2 2 9 3 3 11 4 4 10 5 5 12 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 9 9 10 11 11 9 13 13 9 12 12 11 14 14 10 14 14 12 13 13 124.5982 117.7017 117.7001 121.0554 121.0525 117.8921 123.1016 116.0961 120.8023 123.1001 116.0971 120.8028 119.7064 119.7675 120.5261 119.7061 119.7675 120.5264 120.2748 120.2748 119.4504 -DE/DX = 0.0004|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 6 6 7 7 8 8 11 11 8 8 10 10 1 1 9 9 2 2 9 9 3 3 11 11 4 4 10 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 10 11 10 11 1 13 1 13 2 12 2 12 4 14 4 14 3 14 3 14 5 13 5 13 5 12 5 -0.0145 -180.0135 -179.9522 0.0488 0.0022 -179.9982 -179.9988 0.0008 -0.0011 179.9974 -180.0002 -0.0017 -0.0012 179.9993 -180.0008 -0.0004 -0.0001 180.0007 -179.9987 0.0021 -0.0008 179.9993 179.9984 -0.0015 0.0012 180.0011 -179.9993 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 213.06171599999993 AuxInfo=1/0/N:14,12,13,11,10,9,5,3,4,2,1,8,6,7/E:(2,3)(4,5)(8,9)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1/rA:14FFFFFO1O1NC3C3C3C3C3C3/rB:;;;;;;s6s7;s8;s1s9;s2s9;s3s11;s4s10;s5s12s13;/rC:;;;;;;;;;;;;;; 0.000000 4.753000 0.000000 5.469667 2.722314 0.000000 2.722114 5.469767 4.735400 0.000000 4.729534 4.729707 2.733989 2.733989 0.000000 2.431451 4.043002 5.912196 4.955599 6.254185 0.000000 4.043018 2.431333 4.955624 5.912137 6.254167 2.195300 0.000000 2.789149 2.789044 4.805826 4.805826 5.549100 1.254834 1.254747 0.000000 2.376737 2.376933 3.638087 3.637956 4.129100 2.305973 2.306020 1.420000 0.000000 1.340734 3.644321 4.128997 2.368099 3.638108 2.727631 3.569817 2.437754 1.394772 0.000000 3.644285 1.340832 2.368099 4.128997 3.638108 3.569882 2.727635 2.437754 1.394945 2.416000 0.000000 4.130495 2.361897 1.339180 3.637874 2.367997 4.721647 4.121879 3.714326 2.416122 2.789817 1.395000 0.000000 2.361686 4.130458 3.637795 1.339317 2.368032 4.121773 4.721462 3.714199 2.415885 1.394900 2.789681 2.415900 0.000000 3.634364 3.634515 2.367861 2.367861 1.339400 4.941172 4.941150 4.209700 2.789700 2.415985 2.415985 1.394809 1.394772 0.000000 0.9425353 0.6357861 0.3796761 -18.81807 -18.81804 -14.24924 -10.07624 -10.07489 -10.07487 -10.06828 -10.06825 -10.03137 -1.21836 -1.20926 -1.20532 -1.19523 -1.19381 -1.17179 -1.00146 -0.89957 -0.81968 -0.77184 -0.71748 -0.65798 -0.63118 -0.59463 -0.57796 -0.55439 -0.53833 -0.53427 -0.53187 -0.51416 -0.50817 -0.50610 -0.48107 -0.46457 -0.46271 -0.44482 -0.44053 -0.41535 -0.41412 -0.39706 -0.39565 -0.37406 -0.35862 -0.29771 -0.29147 -0.28063 -0.27985 -0.25394 -0.16274 -0.10255 -0.08372 -0.07991 -0.00345 0.01454 0.04631 0.08461 0.11609 0.11615 0.15833 0.15944 0.18416 0.19594 0.20014 0.22343 0.23136 0.26248 0.26426 0.29853 0.30671 0.31250 0.32526 0.32900 0.33420 0.33714 0.33801 0.33892 0.36701 0.40216 0.41952 0.46096 0.47556 0.48572 0.50356 0.50360 0.51546 0.52752 0.54289 0.64582 0.64930 0.65411 0.70678 0.73713 0.73910 0.76436 0.77504 0.78941 0.82726 0.85062 0.87052 0.87410 0.87533 0.90678 0.92805 0.93251 0.96373 0.99308 1.00939 1.05090 1.05802 1.06070 1.09811 1.10541 1.12728 1.32245 1.39671 1.56111 1.76847 1.80485 1.86060 1.90555 1.94769 1.98804 22.08283 22.41313 22.42591 22.53266 22.53458 22.67421 31.30933 41.44278 41.56169 52.88769 52.90943 52.93193 52.94841 52.97123 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 1.13099 0.86124 1.03358 0.91017 1.36480 1.17240 1.38698 0.42223 0.33257 0.47812 1.13099 0.86124 1.03358 0.91019 1.36474 1.17241 1.38699 0.42221 0.33262 0.47814 1.13097 0.86129 1.03031 0.91141 1.35153 1.17814 1.40074 0.43057 0.34252 0.48344 1.13097 0.86129 1.03031 0.91144 1.35150 1.17811 1.40075 0.43061 0.34258 0.48347 1.13097 0.86128 1.03123 0.91129 1.09350 1.44002 1.39480 0.29604 0.46900 0.48128 1.13271 0.85882 0.99014 0.92283 1.26462 1.01441 1.03256 0.36944 0.22373 0.35377 1.13271 0.85882 0.99014 0.92280 1.26460 1.01448 1.03257 0.36938 0.22372 0.35374 1.15951 0.83054 0.89721 0.57126 1.00431 0.97309 1.00027 0.17890 0.04663 0.30505 1.17412 0.81406 0.75853 0.30305 0.82014 0.93893 0.91247 -0.03024 -0.08379 0.24037 1.17429 0.81401 0.77547 0.24726 0.90415 0.78770 0.87433 0.07115 0.02817 0.17255 1.17429 0.81401 0.77545 0.24757 0.90406 0.78764 0.87430 0.07118 0.02820 0.17261 1.17423 0.81409 0.77024 0.26452 0.90016 0.77737 0.90881 0.01553 0.02524 0.20286 1.17423 0.81409 0.77024 0.26458 0.90017 0.77733 0.90883 0.01538 0.02524 0.20286 1.17429 0.81406 0.77551 0.25925 0.72097 0.96506 0.88360 0.01946 0.11176 0.19372 3.1388 -0.0008 -0.0007 3.1388 -92.1586 -84.2804 -70.4050 -0.0007 -0.0023 -0.0010 -9.8773 -1.9991 11.8763 -0.0007 -0.0023 -0.0010 40.8517 -0.0054 0.0082 7.9743 -0.0066 0.0063 1.1658 -0.0004 -0.0076 -0.0010 -1810.7736 -1049.2767 -58.6018 0.0078 -0.0113 -0.0032 0.0001 0.0005 0.0050 -480.9185 -261.7831 -169.2839 0.0048 -0.0130 0.0004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.06171599999993 AuxInfo=1/0/N:14,12,13,11,10,9,5,3,4,2,1,8,6,7/E:(2,3)(4,5)(8,9)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1/rA:14FFFFFO1O1NC3C3C3C3C3C3/rB:;;;;;;s6s7;s8;s1s9;s2s9;s3s11;s4s10;s5s12s13;/rC:;;;;;;;;;;;;;; 0.000000 4.923694 0.000000 5.573594 2.702034 0.000000 2.702007 5.573591 4.826461 0.000000 4.781371 4.781384 2.788574 2.788573 0.000000 2.586761 4.231821 6.072092 5.086711 6.423663 0.000000 4.231912 2.586579 5.086586 6.072091 6.423592 2.278337 0.000000 2.949752 2.949651 4.953915 4.953956 5.723711 1.286636 1.286632 0.000000 2.465468 2.465445 3.722984 3.722986 4.232253 2.379917 2.379895 1.491458 0.000000 1.379567 3.730905 4.196794 2.415341 3.704243 2.825547 3.680199 2.538757 1.424418 0.000000 3.730912 1.379570 2.415343 4.196786 3.704239 3.680184 2.825449 2.538714 1.424410 2.440539 0.000000 4.189793 2.366178 1.384062 3.692576 2.415705 4.843475 4.233974 3.832627 2.463716 2.812734 1.409040 0.000000 2.366165 4.189790 3.692576 1.384061 2.415705 4.234073 4.843455 3.832654 2.463718 1.409041 2.812727 2.428175 0.000000 3.668050 3.668058 2.413295 2.413295 1.379710 5.071724 5.071660 4.344002 2.852544 2.444178 2.444173 1.405816 1.405817 0.000000 0.8957522 0.6063894 0.3616002 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 137 137 137 137 137 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 3570 NPrTT= 19600 LenC2= 3198 LenP2D= 11449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.32D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 135 135 135 135 135 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -931.689038027622 -931.675867644112 0.013170383510 -931.517118019620 0.158749624492 -931.750315426844 -0.233197407224 -931.908542208503 -0.158226781658 -931.919102310435 -0.010560101932 -931.923902765652 -0.004800455217 -931.924175839025 -0.000273073373 -931.924593455578 -0.000417616553 -931.924619684197 -0.000026228619 -931.924621528784 -0.000001844587 -931.924504746489 0.000116782295 -931.924504875345 -0.000000128855 -931.924504877569 -0.000000002224 -931.924504969877 -0.000000092308 -931.924504973182 -0.000000003306 -931.924504974754 -0.000000001572 -931.924504975014 -0.000000000260 -931.924504975029 -0.000000000015 -931.924504975031 -0.000000000002 -931.924504975 20 9.293129022241e+02 -4.083531066763e+03 1.280949293147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193983. IVT= 79058 IEndB= 79058 NGot= 939524096 MDV= 890731654 LenX= 890731654 LenY= 890711613 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23490769e+00 -3.21676146e-04 -2.85117997e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 9 9 9 9 9 8 8 7 6 6 6 6 6 6 -0.002593232 0.032678631 0.000001051 -0.002541428 -0.032601283 0.000017366 0.019147031 -0.032149146 -0.000009064 0.019088548 0.032059195 -0.000028523 0.034159844 0.000006456 0.000023205 -0.021135523 0.043142276 0.000005340 -0.021167733 -0.043206211 0.000021855 -0.012084904 0.000085177 -0.000045355 0.010287742 -0.000146672 -0.000012430 0.010504995 -0.008564351 0.000018192 0.010496355 0.008613618 -0.000029462 -0.012488088 0.015736337 0.000020476 -0.012321998 -0.015626429 0.000082508 -0.019351609 -0.000027600 -0.000065160 0.043206211 0.017265475 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -931.940998055605 -931.941943639657 -0.000945584052 -931.941948171020 -0.000004531362 -931.941947678839 0.000000492180 -931.941956698418 -0.000009019579 -931.941884882732 0.000071815686 -931.941885056581 -0.000000173849 -931.941884678358 0.000000378224 -931.941885066799 -0.000000388442 -931.941885085269 -0.000000018470 -931.941885085393 -0.000000000124 -931.941885085471 -0.000000000078 -931.941885085465 0.000000000006 -931.941885085 13 9.282012766798e+02 -4.037337275000e+03 1.258642499699e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193983. IVT= 79058 IEndB= 79058 NGot= 939524096 MDV= 890731654 LenX= 890731654 LenY= 890711613 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -24.355407 -24.348401 -24.348400 -24.346662 -24.346659 -18.834197 -18.834187 -14.255073 -10.084571 -10.084548 -10.083746 -10.075869 -10.075848 -10.047750 -1.197418 -1.189993 -1.186817 -1.176149 -1.174041 -1.148469 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 1.13103 0.86122 1.03482 0.91606 1.38080 1.13437 1.39062 0.43906 0.33556 0.48437 1.13103 0.86122 1.03482 0.91606 1.38078 1.13439 1.39062 0.43905 0.33557 0.48437 1.13102 0.86125 1.03267 0.91777 1.34449 1.16129 1.40202 0.43730 0.35563 0.48971 1.13102 0.86125 1.03267 0.91777 1.34447 1.16131 1.40202 0.43729 0.35563 0.48971 1.13102 0.86124 1.03335 0.91718 1.07262 1.43895 1.39626 0.31130 0.47197 0.48670 1.13280 0.85875 0.99754 0.92864 1.26821 0.97787 1.02946 0.37988 0.22643 0.35826 1.13280 0.85875 0.99754 0.92864 1.26824 0.97786 1.02946 0.37989 0.22641 0.35826 1.15966 0.83050 0.89626 0.62518 0.97505 0.95503 0.98189 0.18382 0.04308 0.30876 1.17427 0.81408 0.75343 0.38825 0.79473 0.91097 0.89563 -0.04073 -0.11680 0.24447 1.17438 0.81403 0.77266 0.30617 0.89134 0.76504 0.86604 0.07065 0.00577 0.18206 1.17438 0.81403 0.77266 0.30617 0.89133 0.76505 0.86604 0.07065 0.00578 0.18206 1.17432 0.81410 0.76822 0.30891 0.88748 0.76206 0.89853 0.00705 0.02424 0.20670 1.17432 0.81410 0.76822 0.30891 0.88747 0.76207 0.89853 0.00704 0.02425 0.20670 1.17436 0.81408 0.77327 0.29892 0.70890 0.95239 0.87380 0.01730 0.09463 0.19696 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 F F F F F O O N C C C C C C -0.107900 -0.107898 -0.133133 -0.133133 -0.120601 -0.157839 -0.157834 0.040757 0.181683 0.151864 0.151852 0.148392 0.148392 0.095399 0.00000 1.01518178e+00 3.75683350e-06 -3.56878655e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5803 0.0000 -0.0009 2.5803 -91.9606 -85.6747 -71.0382 0.0000 0.0023 0.0010 -9.0694 -2.7835 11.8530 0.0000 0.0023 0.0010 36.6334 -0.0021 0.0034 7.1459 -0.0010 -0.0085 1.2466 -0.0005 0.0015 -0.0040 -1895.5363 -1105.6730 -59.5890 0.0002 0.0215 -0.0008 -0.0008 -0.0024 0.0002 -504.6082 -275.7935 -178.0889 0.0102 -0.0017 -0.0004 0 -931.9418851 6.022E-9 3.158E-4 -6.7429001,-2.0694878,8.812388,0.0000231,0.001731,0.0007536 C01 [X(C6F5N1O2)] 1.0151818 0.0000038 -0.0003569 @ 0.000145636 -0.000307117 -0.000001709 0.000154253 0.000305434 -0.000003699 -0.000200220 0.000400356 0.000000538 -0.000199701 -0.000400017 0.000001172 -0.000448507 0.000000013 -0.000000471 0.000392088 -0.000274324 -0.000050944 0.000384072 0.000274952 -0.000047305 -0.000993018 0.000003337 0.000139930 0.000007759 0.000004992 -0.000031035 -0.000225262 0.000548955 -0.000005938 -0.000224643 -0.000555442 -0.000006067 0.000312404 -0.000567803 0.000004751 0.000311416 0.000566839 0.000002790 0.000583722 -0.000000175 -0.000002013 213.06171599999993 AuxInfo=1/0/N:14,12,13,11,10,9,5,3,4,2,1,8,6,7/E:(2,3)(4,5)(8,9)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1/rA:14FFFFFO1O1NC3C3C3C3C3C3/rB:;;;;;;s6s7;s8;s1s9;s2s9;s3s11;s4s10;s5s12s13;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000070154 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6F5NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 213.06171599999993 0 1 AuxInfo=1/0/N:14,12,13,11,10,9,5,3,4,2,1,8,6,7/E:(2,3)(4,5)(8,9)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1/rA:14FFFFFO1O1NC3C3C3C3C3C3/rB:;;;;;;s6s7;s8;s1s9;s2s9;s3s11;s4s10;s5s12s13;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30076.inp" -scrdir="/scratch/" chk=000070154-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 000070154 1 2 3 4 5 6 7 8 9 10 11 12 13 14 19 19 19 19 19 16 16 14 12 12 12 12 12 12 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1 1 1 1 1 0 0 2 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 (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| 0.000993 0.000316 0.001707 0.000495 0.000450 0.000300 0.001800 0.001200 NO NO YES YES -2.548411e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 918.5516017271 140 336 140 52 52 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.06171599999993 AuxInfo=1/0/N:14,12,13,11,10,9,5,3,4,2,1,8,6,7/E:(2,3)(4,5)(8,9)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1/rA:14FFFFFO1O1NC3C3C3C3C3C3/rB:;;;;;;s6s7;s8;s1s9;s2s9;s3s11;s4s10;s5s12s13;/rC:;;;;;;;;;;;;;; 0.000000 4.923694 0.000000 5.573594 2.702034 0.000000 2.702007 5.573591 4.826461 0.000000 4.781371 4.781384 2.788573 2.788573 0.000000 2.586761 4.231822 6.072093 5.086711 6.423663 0.000000 4.231912 2.586580 5.086586 6.072091 6.423592 2.278337 0.000000 2.949752 2.949652 4.953915 4.953956 5.723711 1.286636 1.286632 0.000000 2.465468 2.465446 3.722984 3.722986 4.232253 2.379918 2.379895 1.491458 0.000000 1.379567 3.730905 4.196794 2.415341 3.704243 2.825547 3.680198 2.538757 1.424418 0.000000 3.730912 1.379570 2.415344 4.196787 3.704239 3.680185 2.825449 2.538714 1.424410 2.440540 0.000000 4.189793 2.366178 1.384062 3.692575 2.415705 4.843475 4.233974 3.832627 2.463716 2.812733 1.409039 0.000000 2.366165 4.189790 3.692576 1.384061 2.415705 4.234073 4.843455 3.832654 2.463718 1.409042 2.812727 2.428174 0.000000 3.668050 3.668057 2.413294 2.413295 1.379710 5.071724 5.071660 4.344001 2.852543 2.444178 2.444173 1.405816 1.405816 0.000000 C6F5NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.06171599999993 AuxInfo=1/0/N:14,12,13,11,10,9,5,3,4,2,1,8,6,7/E:(2,3)(4,5)(8,9)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1/rA:14FFFFFO1O1NC3C3C3C3C3C3/rB:;;;;;;s6s7;s8;s1s9;s2s9;s3s11;s4s10;s5s12s13;/rC:;;;;;;;;;;;;;; 0.8957521 0.6063894 0.3616002 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= 3570 NPrTT= 19600 LenC2= 3198 LenP2D= 11449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.32D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 135 135 135 135 135 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -931.682547955280 -931.641808849105 0.040739106175 -931.391255678992 0.250553170113 -931.687974316574 -0.296718637581 -931.925833130756 -0.237858814182 -931.935858657062 -0.010025526306 -931.941691850711 -0.005833193649 -931.941883170937 -0.000191320227 -931.941950647647 -0.000067476709 -931.941951189486 -0.000000541839 -931.941956553565 -0.000005364079 -931.941884854814 0.000071698751 -931.941884902288 -0.000000047474 -931.941884960723 -0.000000058435 -931.941884959607 0.000000001116 -931.941885082450 -0.000000122843 -931.941885084434 -0.000000001983 -931.941885084655 -0.000000000221 -931.941885084652 0.000000000003 -931.941885084647 0.000000000005 -931.941885085 20 9.282012773650e+02 -4.037337248505e+03 1.258642484328e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194207. IVT= 79282 IEndB= 79282 NGot= 939524096 MDV= 890731430 LenX= 890731430 LenY= 890711389 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50119498. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.02D-14 2.22D-09 XBig12= 4.07D+02 1.35D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.02D-14 2.22D-09 XBig12= 7.47D+02 1.02D+01. 42 vectors produced by pass 2 Test12= 1.02D-14 2.22D-09 XBig12= 1.07D+00 1.79D-01. 42 vectors produced by pass 3 Test12= 1.02D-14 2.22D-09 XBig12= 1.80D-03 1.04D-02. 42 vectors produced by pass 4 Test12= 1.02D-14 2.22D-09 XBig12= 1.05D-06 1.77D-04. 22 vectors produced by pass 5 Test12= 1.02D-14 2.22D-09 XBig12= 3.68D-10 2.83D-06. 2 vectors produced by pass 6 Test12= 1.02D-14 2.22D-09 XBig12= 5.21D-14 3.66D-08. 1 vectors produced by pass 7 Test12= 1.02D-14 2.22D-09 XBig12= 1.33D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 235 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.258 0.000 103.540 -0.002 0.003 31.723 249.432 0.001 306.324 -0.006 0.025 44.925 (Enter /mnt/data/applications/G09/g09/l716.exe) PT443.300S Fri Jun 9 07:58:38 2017 -24.35541 -24.34840 -24.34840 -24.34666 -24.34666 -18.83420 -18.83419 -14.25507 -10.08457 -10.08455 -10.08375 -10.07587 -10.07585 -10.04775 -1.19742 -1.18999 -1.18682 -1.17615 -1.17404 -1.14847 -0.99248 -0.89376 -0.80806 -0.77227 -0.71176 -0.65255 -0.62997 -0.58285 -0.57240 -0.54865 -0.53042 -0.52798 -0.51915 -0.50739 -0.50602 -0.49652 -0.46972 -0.46914 -0.45509 -0.43425 -0.43027 -0.40907 -0.40638 -0.39642 -0.39419 -0.37688 -0.35944 -0.30256 -0.29969 -0.28746 -0.28559 -0.26858 -0.17491 -0.11341 -0.10657 -0.10102 -0.02674 -0.02070 0.02717 0.03795 0.06833 0.08266 0.12281 0.13677 0.18552 0.19036 0.19274 0.20208 0.21300 0.26323 0.26615 0.28193 0.29733 0.30283 0.31090 0.31090 0.31604 0.32142 0.33352 0.33878 0.35241 0.39631 0.40336 0.45648 0.46807 0.47191 0.47564 0.48349 0.50347 0.50801 0.54034 0.63052 0.64288 0.65560 0.70325 0.73666 0.74475 0.75806 0.78019 0.78664 0.81771 0.85066 0.86371 0.86867 0.87843 0.89703 0.91548 0.93421 0.96764 1.00460 1.00723 1.03363 1.04804 1.05585 1.09931 1.10093 1.11712 1.31006 1.37966 1.52152 1.72429 1.77639 1.85207 1.89616 1.92167 1.96982 22.07310 22.40886 22.42294 22.51970 22.52071 22.64528 31.28889 41.41467 41.52875 52.87370 52.90640 52.92772 52.93554 52.96135 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 F F F F F O O N C C C C C C -0.107900 -0.107898 -0.133134 -0.133133 -0.120602 -0.157839 -0.157834 0.040757 0.181683 0.151863 0.151851 0.148393 0.148392 0.095399 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 F F F F F O O N C C C C C C -0.107900 -0.107898 -0.133134 -0.133133 -0.120602 -0.157839 -0.157834 0.040757 0.181683 0.151863 0.151851 0.148393 0.148392 0.095399 0.00000 -1.01518009e+00 -3.19461131e-06 3.57274313e-04 1.18257694e+02 4.40951522e-04 1.03540200e+02 -1.79060983e-03 3.08354555e-03 3.17230514e+01 -71.8450 -5.4930 -0.7068 0.0007 0.0010 0.0011 6.7304 72.9419 114.2690 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 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 -71.8447 72.9417 114.2690 151.6752 198.2565 207.2054 258.0718 270.9734 303.2576 310.8714 337.0166 339.9383 358.8299 384.3623 421.5569 474.0258 548.0485 573.0997 639.0786 693.7655 704.0187 724.5558 747.6284 854.3446 942.0666 1052.7713 1077.4155 1169.7693 1226.3192 1344.4068 1357.2954 1366.2623 1458.6951 1462.8838 1598.5219 1603.9822 16.1578 17.0909 18.5149 18.5425 14.0667 16.2457 18.6118 18.5553 18.3438 16.4960 16.7312 12.7959 12.6178 15.7426 16.0618 16.5289 17.3290 12.6625 12.1843 13.3331 14.9627 12.1326 12.6864 14.1449 14.2239 13.5331 13.6594 14.7581 12.6691 12.5967 12.1431 14.0617 12.3843 12.5424 12.0352 12.0243 0.0491 0.0536 0.1424 0.2513 0.3258 0.4110 0.7303 0.8027 0.9939 0.9393 1.1196 0.8712 0.9572 1.3703 1.6817 2.1883 3.0666 2.4504 2.9320 3.7810 4.3695 3.7527 4.1779 6.0830 7.4376 8.8372 9.3422 11.8982 11.2254 13.4143 13.1804 15.4652 15.5257 15.8143 18.1192 18.2268 0.0000 0.9022 0.0000 0.2588 6.8402 1.2662 0.7129 0.8111 1.9146 1.6324 0.0009 0.0987 0.0000 0.1894 0.1167 0.0010 0.2129 0.5726 0.0000 3.4946 57.0060 0.8381 0.0133 0.0153 146.9300 92.1571 2.3047 238.9948 82.3189 14.7006 6.7708 21.6625 98.1982 363.9197 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