Gaussian 09 GINC-KIMIK2027 CBGUSER 000245109 EM64L-G09RevD.01 22-Jan-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 302.9903699999999 0 1 AuxInfo=1/0/N:13,11,12,8,14,9,10,1,6,7,2,4,3,5/E:(2,3)(6,7)(9,10)(11,12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:19IO1O1O1O1NNC3C3C3C3C3CC3HHHHH/rB:;;;;s2s4;s3s5;;s6s8;s7s8;s9;s10;s8;s1s11s12;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15787.inp" -scrdir="/scratch/" chk=000245109.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 000245109 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 127 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R19 1 2 3 4 5 6 7 8 8 8 9 10 11 11 12 12 13 13 13 14 6 7 6 7 9 10 9 10 13 11 12 14 15 14 16 17 18 19 2.0923 1.2192 1.22 1.2165 1.2172 1.4839 1.4819 1.4165 1.4201 1.4758 1.4076 1.4076 1.3915 1.1034 1.3911 1.1045 1.1097 1.1041 1.1077 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 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 A30 2 2 4 3 3 5 9 9 10 6 6 8 7 7 8 9 9 14 10 10 14 8 8 8 17 17 18 1 1 11 6 6 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 14 14 14 4 9 9 5 10 10 10 13 13 8 11 11 8 12 12 14 15 15 14 16 16 17 18 19 18 19 19 11 12 12 124.8989 116.2079 118.884 124.6154 116.4958 118.8888 116.4472 122.9041 120.6428 122.8207 115.3294 121.849 122.2376 115.955 121.8072 119.7796 119.2539 120.9663 119.7457 119.1641 121.09 111.5561 115.455 112.2077 105.626 104.2113 106.9578 119.8101 119.8292 120.3608 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 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 2 2 4 4 3 3 5 5 10 10 13 13 9 9 13 13 9 9 9 10 10 10 6 6 8 8 7 7 8 8 9 9 15 15 10 10 16 16 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 8 11 8 11 8 12 8 12 6 11 6 11 7 12 7 12 17 18 19 17 18 19 14 15 14 15 14 16 14 16 1 12 1 12 1 11 1 11 -154.6369 25.0364 26.4118 -153.9149 177.876 -2.248 -2.2057 177.6703 -179.2393 1.1083 1.6402 -178.0121 179.5004 -0.3684 -1.3578 178.7734 -118.5625 2.0211 124.9255 62.3528 -177.0636 -54.1592 179.1162 -1.076 -1.207 178.6008 179.8475 -0.0226 -0.2759 179.854 -179.5024 0.5155 0.6932 -179.289 -179.7745 0.2077 0.093 -179.9248 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 97 114 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 19 19 19 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= 4371 NPrTT= 22660 LenC2= 4113 LenP2D= 14582. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 3.95D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00551 0.00619 0.01513 0.01589 0.01648 0.01938 0.02000 0.02111 0.02126 0.02145 0.02275 0.07373 0.07447 0.09500 0.09683 0.14541 0.14865 0.15815 0.15979 0.16043 0.16460 0.22201 0.23336 0.24048 0.24450 0.24843 0.25035 0.25305 0.26435 0.27507 0.31997 0.32663 0.32882 0.33155 0.33295 0.33406 0.34707 0.35666 0.36838 0.38535 0.42531 0.44541 0.46201 0.47185 0.53633 0.60878 0.69728 0.94799 0.95877 0.97475 RFO step: Lambda=-4.05765177D-08. 1 2 0.00072403 0.00000041 0.00000039 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 A30 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 4.04020 2.43798 2.43798 2.43548 2.43551 2.82071 2.82074 2.69414 2.69434 2.86230 2.66949 2.66919 2.65819 2.06472 2.65826 2.06464 2.08594 2.07860 2.07886 2.16932 2.04821 2.06518 2.16932 2.04802 2.06537 1.98020 2.15103 2.14987 2.11170 2.00252 2.16892 2.11167 2.00258 2.16890 2.07879 2.07287 2.13150 2.07889 2.07300 2.13127 1.93102 1.94184 1.94076 1.86842 1.86768 1.91126 2.09669 2.09609 2.09040 -2.61374 0.53734 0.55989 -2.57221 2.61405 -0.53606 -0.55931 2.57376 -3.10727 0.02389 0.10171 -3.05031 3.10886 -0.02337 -0.10007 3.05089 -1.61436 0.46027 2.59581 1.60111 -2.60745 -0.47191 3.11500 -0.03291 -0.01675 3.11853 -3.11704 0.03174 0.01572 -3.11869 -3.13133 0.00676 0.01679 -3.12830 3.13182 -0.00627 -0.01721 3.12789 0.00000 0.00002 0.00002 0.00003 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00004 -0.00001 0.00005 0.00000 -0.00005 0.00006 0.00001 -0.00002 0.00001 0.00007 -0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00006 0.00002 -0.00001 0.00003 -0.00005 0.00001 0.00007 0.00003 -0.00002 -0.00002 0.00008 0.00003 -0.00001 -0.00006 0.00000 -0.00001 0.00003 -0.00001 -0.00006 0.00000 0.00006 -0.00011 0.00000 0.00011 0.00005 -0.00031 0.00026 0.00000 -0.00001 0.00001 0.00022 -0.00009 -0.00014 -0.00001 0.00006 -0.00005 0.00012 -0.00010 -0.00002 0.00005 -0.00003 0.00005 -0.00002 0.00001 -0.00007 0.00002 0.00000 -0.00002 0.00090 0.00090 0.00088 0.00087 0.00160 0.00148 0.00172 0.00160 -0.00008 -0.00007 -0.00013 -0.00012 0.00004 0.00017 0.00007 0.00020 0.00039 0.00038 0.00031 0.00034 0.00033 0.00027 -0.00003 -0.00002 -0.00004 -0.00003 -0.00005 -0.00006 -0.00017 -0.00018 0.00003 0.00004 0.00003 0.00004 0.00006 0.00005 0.00007 0.00006 -0.00004 0.00001 0.00002 0.00003 0.00000 -0.00006 0.00001 0.00000 -0.00005 -0.00001 -0.00006 0.00003 0.00002 0.00002 0.00000 0.00000 0.00004 0.00001 -0.00005 0.00009 -0.00007 -0.00003 -0.00005 -0.00001 0.00006 -0.00002 -0.00007 0.00008 -0.00001 -0.00004 0.00005 0.00003 -0.00003 0.00000 -0.00004 0.00005 -0.00001 -0.00002 0.00001 0.00001 -0.00004 -0.00002 0.00007 -0.00010 0.00001 0.00008 -0.00005 0.00003 0.00002 0.00019 0.00001 0.00024 0.00007 -0.00011 0.00005 -0.00024 -0.00009 -0.00006 0.00013 -0.00002 0.00017 -0.00003 -0.00020 -0.00007 -0.00024 0.00046 0.00029 0.00043 0.00050 0.00033 0.00047 0.00015 0.00006 -0.00003 -0.00012 0.00001 -0.00009 0.00017 0.00007 0.00014 -0.00002 0.00023 0.00007 -0.00020 -0.00004 -0.00011 0.00005 -0.00002 0.00007 0.00004 0.00002 0.00003 -0.00012 0.00002 0.00006 -0.00002 -0.00003 -0.00007 0.00011 0.00005 0.00001 -0.00007 0.00000 0.00002 0.00005 -0.00006 0.00004 -0.00007 0.00003 -0.00015 -0.00001 0.00017 0.00004 -0.00038 0.00034 -0.00001 -0.00005 0.00006 0.00025 -0.00012 -0.00014 -0.00005 0.00011 -0.00006 0.00010 -0.00009 -0.00001 0.00000 -0.00005 0.00013 -0.00012 0.00002 0.00002 -0.00003 0.00003 0.00000 0.00109 0.00091 0.00112 0.00094 0.00149 0.00152 0.00148 0.00151 -0.00013 0.00007 -0.00015 0.00005 0.00001 -0.00003 -0.00001 -0.00005 0.00084 0.00066 0.00074 0.00084 0.00066 0.00074 0.00012 0.00004 -0.00006 -0.00015 -0.00004 -0.00014 -0.00001 -0.00010 0.00017 0.00002 0.00026 0.00011 -0.00014 0.00001 -0.00004 0.00011 4.04017 2.43805 2.43801 2.43550 2.43554 2.82059 2.82075 2.69421 2.69433 2.86228 2.66941 2.66930 2.65824 2.06473 2.65819 2.06464 2.08596 2.07865 2.07880 2.16935 2.04814 2.06521 2.16916 2.04801 2.06554 1.98023 2.15065 2.15022 2.11170 2.00247 2.16898 2.11193 2.00246 2.16876 2.07874 2.07298 2.13144 2.07899 2.07291 2.13126 1.93102 1.94179 1.94089 1.86830 1.86770 1.91128 2.09666 2.09613 2.09039 -2.61265 0.53825 0.56101 -2.57127 2.61554 -0.53453 -0.55784 2.57527 -3.10740 0.02396 0.10157 -3.05026 3.10887 -0.02340 -0.10008 3.05084 -1.61351 0.46094 2.59655 1.60195 -2.60679 -0.47117 3.11512 -0.03287 -0.01681 3.11838 -3.11708 0.03160 0.01571 -3.11880 -3.13116 0.00678 0.01705 -3.12819 3.13168 -0.00626 -0.01725 3.12800 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000017 0.003192 0.000724 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.398702e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 5 6 7 8 8 8 9 10 11 11 12 12 13 13 13 14 6 7 6 7 9 10 9 10 13 11 12 14 15 14 16 17 18 19 2.138 1.2901 1.2901 1.2888 1.2888 1.4927 1.4927 1.4257 1.4258 1.5147 1.4126 1.4125 1.4067 1.0926 1.4067 1.0926 1.1038 1.0999 1.1001 -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 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 A30 2 2 4 3 3 5 9 9 10 6 6 8 7 7 8 9 9 14 10 10 14 8 8 8 17 17 18 1 1 11 6 6 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 14 14 14 4 9 9 5 10 10 10 13 13 8 11 11 8 12 12 14 15 15 14 16 16 17 18 19 18 19 19 11 12 12 124.2927 117.3536 118.3259 124.2927 117.3428 118.3371 113.4571 123.2449 123.1787 120.9916 114.736 124.27 120.99 114.7395 124.2686 119.1061 118.7668 122.126 119.1117 118.7742 122.1127 110.6393 111.2592 111.1975 107.0525 107.0103 109.5071 120.1315 120.0973 119.7709 -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 = 0.0001|-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 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 2 2 4 4 3 3 5 5 10 10 13 13 9 9 13 13 9 9 9 10 10 10 6 6 8 8 7 7 8 8 9 9 15 15 10 10 16 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 8 11 8 11 8 12 8 12 6 11 6 11 7 12 7 12 17 18 19 17 18 19 14 15 14 15 14 16 14 16 1 12 1 12 1 11 1 -149.7564 30.7874 32.0793 -147.3769 149.7743 -30.7139 -32.0463 147.4655 -178.0334 1.369 5.8276 -174.7701 178.1246 -1.3389 -5.7335 174.803 -92.4959 26.3717 148.7291 91.7366 -149.3958 -27.0384 178.4761 -1.8854 -0.9598 178.6787 -178.5931 1.8185 0.9005 -178.6879 -179.4121 0.3871 0.9621 -179.2387 179.44 -0.3593 -0.986 -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 0 0 0 0 302.9903699999999 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6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.03672 0.96685 1.08113 0.69149 1.06386 0.82512 0.24693 0.84047 0.02963 0.00760 0.02204 1.13261 0.85892 0.98376 0.90915 1.11532 1.18600 1.04588 0.27297 0.32942 0.32731 1.13260 0.85892 0.98247 0.90903 1.08842 1.21465 1.04726 0.26011 0.32651 0.35150 1.13261 0.85891 0.98356 0.91051 1.37360 0.94707 1.02892 0.42320 0.18311 0.32211 1.13260 0.85891 0.98313 0.91173 1.38825 0.92571 1.03833 0.42009 0.14776 0.35409 1.15949 0.83054 0.89946 0.56246 1.01911 0.98265 0.98487 0.16972 0.11847 0.24491 1.15949 0.83052 0.90052 0.55773 1.01766 0.97995 0.98939 0.16466 0.06916 0.29298 1.17439 0.81384 0.76381 0.37364 0.90226 0.94940 0.73542 -0.07094 -0.10511 0.18197 1.17434 0.81384 0.76195 0.40247 0.81940 0.91325 0.85667 -0.07268 -0.12608 0.22397 1.17434 0.81385 0.76158 0.40662 0.82226 0.91160 0.85628 -0.06827 -0.14438 0.22720 1.17439 0.81393 0.75906 0.56605 0.96495 0.91600 0.73498 0.15218 0.02416 0.18018 1.17438 0.81393 0.75845 0.56516 0.96773 0.91661 0.73284 0.15658 0.03463 0.17727 1.17410 0.81428 0.72019 0.74007 0.98075 0.85157 0.93062 0.24854 0.11302 0.22935 1.17442 0.81400 0.73897 0.69725 0.94337 0.82171 0.81159 0.06037 0.01745 0.28964 0.49990 0.19997 0.49805 0.19488 0.49871 0.23682 0.50358 0.21719 0.50115 0.24558 -0.0055 1.8804 0.0017 1.8804 -117.1604 -90.5661 -93.2735 -0.1523 0.1448 1.9077 -16.8271 9.7672 7.0598 -0.1523 0.1448 1.9077 -4.6175 -134.6950 -4.9776 -2.0873 -31.2276 3.1423 2.8809 -65.7888 -4.8694 -5.5179 -2401.2423 -2675.9037 -128.2628 -2.7231 20.8179 6.7389 13.9764 24.9360 8.2050 -869.5176 -343.7835 -526.4702 17.3487 18.0969 -6.9283 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.9903699999999 AuxInfo=1/0/N:13,11,12,8,14,9,10,1,6,7,2,4,3,5/E:(2,3)(6,7)(9,10)(11,12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:19IO1O1O1O1NNC3C3C3C3C3CC3HHHHH/rB:;;;;s2s4;s3s5;;s6s8;s7s8;s9;s10;s8;s1s11s12;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.560545 0.000000 5.558686 7.021263 0.000000 6.619723 2.280140 6.521327 0.000000 6.620093 6.521389 2.280151 5.316573 0.000000 5.521592 1.290124 6.105622 1.288800 5.350667 0.000000 5.520974 6.105718 1.290121 5.350531 1.288815 5.072419 0.000000 5.038153 3.629896 3.629948 2.913224 2.913343 2.540098 2.540181 0.000000 4.420047 2.379515 4.732789 2.390521 4.288560 1.492655 3.784308 1.425679 0.000000 4.419619 4.733121 2.379390 4.288147 2.390686 3.784301 1.492670 1.425785 2.384054 0.000000 3.093378 2.756275 4.967843 3.556616 5.059017 2.447072 4.281674 2.509220 1.412632 2.792370 0.000000 3.092903 4.968463 2.755723 5.058145 3.556972 4.281567 2.447001 2.509159 2.792311 1.412475 2.433610 0.000000 6.550100 4.202503 4.201424 2.817930 2.815606 3.027430 3.025954 1.514666 2.587364 2.586650 3.901847 3.901241 0.000000 2.137981 4.145373 4.144624 4.756822 4.757586 3.753118 3.753150 2.900176 2.430505 2.430470 1.406654 1.406690 4.412458 0.000000 3.197356 2.408752 6.038182 3.783201 6.126821 2.594006 5.374142 3.475051 2.162145 3.884123 1.092604 3.438309 4.747728 2.192504 0.000000 3.196265 6.038795 2.408257 6.125868 3.783619 5.373995 2.594033 3.475034 3.884025 2.162049 3.438178 1.092561 4.746940 2.192362 4.367084 0.000000 7.065624 4.675002 4.663916 2.850589 2.836400 3.410250 3.399024 2.165945 3.131618 3.125660 4.433403 4.428846 1.103831 4.953050 5.242049 5.235321 0.000000 7.000094 3.710600 5.138780 2.353593 3.885712 2.675697 4.035612 2.170780 2.746966 3.440493 4.129278 4.629348 1.099950 4.899241 4.794097 5.553725 1.772126 0.000000 6.997669 5.134798 3.711415 3.886775 2.358363 4.033608 2.677622 2.170113 3.438307 2.747057 4.626877 4.128325 1.100086 4.897260 5.550795 4.793670 1.771753 1.796719 0.000000 0.5583248 0.2688102 0.1846094 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= 149 149 149 149 149 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4371 NPrTT= 22660 LenC2= 4106 LenP2D= 14481. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 4.77D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -690.099323200332 -690.259602212934 -0.160279012602 -690.509324561402 -0.249722348467 -690.516167353934 -0.006842792533 -690.527183137604 -0.011015783670 -690.542961228977 -0.015778091373 -690.543854855305 -0.000893626328 -690.543891819864 -0.000036964559 -690.543916132411 -0.000024312547 -690.543923315344 -0.000007182933 -690.543923618286 -0.000000302941 -690.543923643415 -0.000000025129 -690.543923644555 -0.000000001141 -690.543923644657 -0.000000000102 -690.543923644640 0.000000000017 -690.543923644656 -0.000000000015 -690.543923645 16 6.808752576834e+02 -3.302885994608e+03 1.085558914742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=67699657. IVT= 88803 IEndB= 88803 NGot= 939524096 MDV= 873580268 LenX= 873580268 LenY= 873557026 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.17807834e-03 7.39813600e-01 6.85852053e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 53 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 0.000130321 0.015992815 0.000104422 -0.073556034 0.053841424 -0.035322534 0.077141571 0.058545077 -0.005124765 -0.010835385 -0.088105714 0.041716325 0.007541179 -0.096080849 0.003490289 0.062653872 0.029870604 -0.004647605 -0.059135013 0.033296699 0.001007015 0.000164210 -0.002311385 0.001889402 0.016254789 0.012389111 -0.000593940 -0.017492466 0.014428787 0.000035893 -0.019606344 0.001589780 0.000605456 0.020091891 0.001604901 -0.000263780 -0.004852106 -0.038593626 -0.002606545 -0.000175408 0.000740721 0.000034904 0.005188449 -0.004745863 -0.000164137 -0.006117976 -0.005317477 0.000126190 -0.000904672 0.001993609 -0.002359953 0.003342505 0.007669333 -0.000189498 0.000166618 0.003192052 0.002262861 0.096080849 0.029926941 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -690.575720398694 -690.575726449983 -0.000006051288 -690.575724804385 0.000001645598 -690.575726462171 -0.000001657786 -690.575726526518 -0.000000064347 -690.575726531892 -0.000000005374 -690.575726532304 -0.000000000413 -690.575726532318 -0.000000000014 -690.575726532339 -0.000000000020 -690.575726532 9 6.797217914117e+02 -3.270397093815e+03 1.070162505826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=67699657. IVT= 88803 IEndB= 88803 NGot= 939524096 MDV= 873580268 LenX= 873580268 LenY= 873557026 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.829673 -18.829667 -18.828417 -18.828414 -14.239438 -14.239431 -10.014952 -10.014924 -10.006574 -9.999890 -9.979079 -9.979051 -9.925569 -1.139093 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1.603167 1.594878 1.891574 2.131080 1.929825 2.103533 1.807373 1.961352 1.757251 2.960017 1.615289 1.712994 1.783042 1.900287 1.900967 2.082096 1.966587 1.808778 2.644211 2.259083 2.494793 2.604503 2.398058 2.935089 2.294990 2.168205 2.521673 2.420967 2.475430 2.492178 2.344993 2.214563 1.940836 2.404635 2.342095 1.510459 2.465926 2.253094 2.582073 2.451861 2.287247 3.127428 2.727376 2.789228 2.885787 2.293413 2.945543 2.926750 2.083869 2.726012 2.779092 2.657314 3.341428 2.826138 3.906330 3.141185 4.955373 4.918586 5.296801 5.338425 2.866226 57.396900 57.364333 57.411303 57.398492 57.396742 57.391717 57.384079 80.067206 80.067241 105.852023 105.851033 105.840314 105.838943 6.797217914117D+02 PT2394.200S 2018-01-22T22:25:28.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 I O O O O N N C C C C C C C H H H H H 0.188166 -0.161347 -0.171469 -0.163595 -0.160597 0.028333 0.037928 0.281312 0.232882 0.238929 -0.285876 -0.297584 -0.802489 -0.368761 0.300126 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5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.03782 0.96515 1.08080 0.67933 1.06466 0.83109 0.25794 0.84396 0.02851 0.00725 0.02186 1.13278 0.85880 0.99365 0.93275 1.07616 1.16781 1.03630 0.28658 0.35772 0.33921 1.13278 0.85880 0.99364 0.93275 1.09339 1.17182 1.01508 0.29857 0.35958 0.32538 1.13278 0.85879 0.99379 0.93606 1.36835 0.91428 0.99784 0.43988 0.21130 0.32144 1.13278 0.85879 0.99379 0.93605 1.35348 0.91393 1.01306 0.43488 0.21079 0.32687 1.15967 0.83049 0.89329 0.65536 0.99045 0.95902 0.95781 0.16279 0.13938 0.24538 1.15967 0.83049 0.89329 0.65538 0.99105 0.95932 0.95690 0.17160 0.13929 0.23655 1.17443 0.81386 0.76183 0.41750 0.89139 0.93467 0.73665 -0.03569 -0.10392 0.17997 1.17439 0.81388 0.76378 0.40796 0.80616 0.91008 0.85340 -0.09608 -0.14648 0.22170 1.17439 0.81388 0.76379 0.40785 0.80702 0.90880 0.85386 -0.09844 -0.14546 0.22265 1.17439 0.81395 0.76015 0.56495 0.96509 0.90663 0.73983 0.15369 0.01945 0.18530 1.17439 0.81395 0.76016 0.56474 0.96569 0.90619 0.73974 0.15599 0.01788 0.18434 1.17416 0.81430 0.72496 0.72790 0.96552 0.83263 0.94415 0.20915 0.11040 0.23578 1.17449 0.81402 0.74013 0.70570 0.93217 0.80423 0.80262 0.05668 0.04298 0.28427 0.50353 0.19133 0.50355 0.19125 0.50098 0.22024 0.50678 0.25334 0.50674 0.25371 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 I O O O O N N C C C C C C C H H H H H 0.181633 -0.181761 -0.181803 -0.174505 -0.174432 0.006369 0.006450 0.229312 0.291223 0.291674 -0.283426 -0.283074 -0.738955 -0.357266 0.305141 0.305203 0.278781 0.239881 0.239554 0.00000 2.43511925e-03 8.37304284e-01 -4.56215211e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0062 2.1282 -0.1160 2.1314 -117.7558 -88.6174 -95.6078 0.3307 1.0386 4.0966 -17.0955 12.0429 5.0525 0.3307 1.0386 4.0966 -2.5000 -138.3830 -11.1988 -1.5143 -27.9338 4.0447 -1.8690 -65.6179 -10.3904 -1.7682 -2418.0628 -2717.1791 -164.6475 2.7905 60.2387 -0.1325 25.3362 43.3128 6.8143 -882.6818 -371.5793 -549.2434 33.1113 15.0424 -4.1335 0 -690.5757265 7.086E-9 1.781E-5 -12.7100637,8.9536315,3.7564322,0.2458367,0.7721807,3.0456861 C01 [X(C7H5I1N2O4)] 0.0024351 0.8373043 -0.0456215 @ -0.000003057 -0.000004716 0.000010049 -0.000012079 0.000015611 -0.000012660 0.000029170 0.000005624 0.000001959 -0.000011943 -0.000025481 0.000018214 0.000036405 -0.000007550 -0.000004333 0.000033874 0.000019693 -0.000020268 -0.000043521 0.000011313 0.000018456 0.000040242 -0.000001425 -0.000000923 -0.000017223 0.000008312 0.000012452 -0.000014811 -0.000037469 -0.000001221 -0.000026931 -0.000034152 0.000009046 -0.000009091 0.000022483 -0.000006617 0.000004859 0.000017977 -0.000033290 0.000030000 0.000006358 -0.000007547 0.000002818 0.000009532 -0.000006093 -0.000000852 0.000000842 0.000005908 -0.000012258 -0.000006143 0.000004598 -0.000011185 -0.000001297 0.000000849 -0.000014415 0.000000490 0.000011422 302.9903699999999 AuxInfo=1/0/N:13,11,12,8,14,9,10,1,6,7,2,4,3,5/E:(2,3)(6,7)(9,10)(11,12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:19IO1O1O1O1NNC3C3C3C3C3CC3HHHHH/rB:;;;;s2s4;s3s5;;s6s8;s7s8;s9;s10;s8;s1s11s12;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000245109 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H5IN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.9903699999999 0 1 AuxInfo=1/0/N:13,11,12,8,14,9,10,1,6,7,2,4,3,5/E:(2,3)(6,7)(9,10)(11,12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:19IO1O1O1O1NNC3C3C3C3C3CC3HHHHH/rB:;;;;s2s4;s3s5;;s6s8;s7s8;s9;s10;s8;s1s11s12;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16633.inp" -scrdir="/scratch/" chk=000245109-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 000245109 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 127 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000060 0.000022 0.012567 0.002803 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.476680e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 829.9370368675 151 351 151 50 50 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.9903699999999 AuxInfo=1/0/N:13,11,12,8,14,9,10,1,6,7,2,4,3,5/E:(2,3)(6,7)(9,10)(11,12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:19IO1O1O1O1NNC3C3C3C3C3CC3HHHHH/rB:;;;;s2s4;s3s5;;s6s8;s7s8;s9;s10;s8;s1s11s12;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.560545 0.000000 5.558686 7.021263 0.000000 6.619724 2.280140 6.521328 0.000000 6.620093 6.521389 2.280151 5.316573 0.000000 5.521592 1.290124 6.105622 1.288800 5.350667 0.000000 5.520974 6.105717 1.290121 5.350531 1.288816 5.072418 0.000000 5.038153 3.629895 3.629948 2.913225 2.913344 2.540097 2.540181 0.000000 4.420048 2.379514 4.732790 2.390521 4.288561 1.492654 3.784308 1.425679 0.000000 4.419620 4.733121 2.379390 4.288148 2.390687 3.784302 1.492669 1.425785 2.384055 0.000000 3.093377 2.756275 4.967843 3.556617 5.059018 2.447072 4.281674 2.509220 1.412633 2.792371 0.000000 3.092903 4.968463 2.755723 5.058146 3.556973 4.281567 2.447001 2.509159 2.792312 1.412475 2.433610 0.000000 6.550099 4.202502 4.201424 2.817930 2.815606 3.027430 3.025953 1.514666 2.587364 2.586649 3.901847 3.901241 0.000000 2.137980 4.145373 4.144624 4.756822 4.757587 3.753118 3.753150 2.900176 2.430506 2.430471 1.406654 1.406690 4.412458 0.000000 3.197357 2.408752 6.038182 3.783201 6.126822 2.594005 5.374142 3.475050 2.162145 3.884123 1.092604 3.438310 4.747727 2.192504 0.000000 3.196265 6.038794 2.408257 6.125868 3.783619 5.373995 2.594033 3.475033 3.884025 2.162049 3.438177 1.092561 4.746939 2.192362 4.367084 0.000000 7.065623 4.675002 4.663916 2.850590 2.836399 3.410249 3.399023 2.165945 3.131618 3.125659 4.433403 4.428846 1.103831 4.953050 5.242049 5.235320 0.000000 7.000094 3.710600 5.138780 2.353594 3.885712 2.675697 4.035611 2.170780 2.746966 3.440492 4.129278 4.629348 1.099950 4.899241 4.794097 5.553724 1.772127 0.000000 6.997669 5.134798 3.711415 3.886776 2.358363 4.033607 2.677622 2.170113 3.438307 2.747057 4.626877 4.128324 1.100085 4.897260 5.550795 4.793669 1.771752 1.796719 0.000000 C7H5IN2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.9903699999999 AuxInfo=1/0/N:13,11,12,8,14,9,10,1,6,7,2,4,3,5/E:(2,3)(6,7)(9,10)(11,12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:19IO1O1O1O1NNC3C3C3C3C3CC3HHHHH/rB:;;;;s2s4;s3s5;;s6s8;s7s8;s9;s10;s8;s1s11s12;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.5583248 0.2688102 0.1846094 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= 4371 NPrTT= 22660 LenC2= 4106 LenP2D= 14481. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 4.77D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 149 149 149 149 149 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -690.090625787083 -690.255327306879 -0.164701519796 -690.530557105161 -0.275229798283 -690.348280264893 0.182276840268 -690.539682543284 -0.191402278391 -690.332754713445 0.206927829838 -690.555733764406 -0.222979050961 -690.574579239656 -0.018845475250 -690.575701557907 -0.001122318251 -690.575729427619 -0.000027869712 -690.575730116623 -0.000000689004 -690.575731045014 -0.000000928391 -690.575731087952 -0.000000042938 -690.575731090494 -0.000000002543 -690.575731090964 -0.000000000469 -690.575731091009 -0.000000000045 -690.575731091027 -0.000000000018 -690.575731091 17 6.797217675933e+02 -3.270396984522e+03 1.070162448970e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=67699901. IVT= 89047 IEndB= 89047 NGot= 939524096 MDV= 873580024 LenX= 873580024 LenY= 873556782 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523751 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=67616864. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.42D-15 1.67D-09 XBig12= 5.78D+02 1.02D+01. AX will form 60 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.42D-15 1.67D-09 XBig12= 6.84D+02 6.19D+00. 57 vectors produced by pass 2 Test12= 8.42D-15 1.67D-09 XBig12= 2.18D+00 3.96D-01. 57 vectors produced by pass 3 Test12= 8.42D-15 1.67D-09 XBig12= 1.68D-03 6.00D-03. 54 vectors produced by pass 4 Test12= 8.42D-15 1.67D-09 XBig12= 5.92D-07 1.09D-04. 14 vectors produced by pass 5 Test12= 8.42D-15 1.67D-09 XBig12= 7.21D-11 9.44D-07. 3 vectors produced by pass 6 Test12= 8.42D-15 1.67D-09 XBig12= 1.99D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 302 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.628 -0.020 148.761 -9.209 0.021 55.600 444.096 -0.011 318.688 -74.876 0.108 120.818 (Enter /mnt/data/applications/G09/g09/l716.exe) PT825.500S 2018-01-22T22:29:01.000+01:00 -18.82967 -18.82967 -18.82842 -18.82841 -14.23944 -14.23943 -10.01495 -10.01492 -10.00658 -9.99989 -9.97908 -9.97905 -9.92557 -1.13909 -1.13894 -0.98366 -0.98355 -0.86851 -0.79505 -0.78112 -0.71526 -0.68350 -0.67749 -0.64277 -0.57281 -0.56294 -0.51631 -0.51536 -0.49684 -0.49485 -0.48603 -0.48290 -0.46439 -0.45242 -0.41480 -0.40824 -0.40665 -0.37993 -0.37349 -0.36587 -0.30681 -0.30494 -0.29639 -0.29346 -0.28582 -0.27871 -0.26845 -0.26565 -0.25908 -0.25261 -0.16583 -0.16203 -0.10389 -0.09394 -0.08598 0.01601 0.02089 0.02305 0.03266 0.04206 0.05786 0.07538 0.10886 0.11342 0.12063 0.12132 0.13383 0.14590 0.14606 0.17207 0.18651 0.19460 0.20351 0.22078 0.22135 0.26018 0.26702 0.26902 0.28586 0.28835 0.30441 0.30706 0.32191 0.32346 0.34054 0.34072 0.36340 0.37191 0.37624 0.37632 0.42738 0.43728 0.45985 0.46828 0.48686 0.49769 0.51571 0.51880 0.53492 0.54356 0.56292 0.57109 0.58350 0.61101 0.61258 0.63848 0.65033 0.68707 0.70783 0.72158 0.73519 0.74049 0.75077 0.79705 0.80197 0.82274 0.85287 0.87970 0.89141 0.90035 0.95035 0.96309 1.00036 1.07975 1.08092 1.09809 1.11008 1.15189 1.21846 1.27421 1.28947 1.34155 1.35407 1.51536 1.53916 1.68113 1.69782 12.94662 22.21155 22.49148 22.52696 22.59341 22.60166 22.64043 22.72431 31.28440 31.32271 41.42126 41.42361 41.50619 41.51826 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 I O O O O N N C C C C C C C H H H H H 0.181645 -0.181769 -0.181801 -0.174515 -0.174428 0.006391 0.006431 0.229321 0.291207 0.291735 -0.283407 -0.283102 -0.738919 -0.357293 0.305138 0.305188 0.278768 0.239867 0.239546 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 I O O O O N N C C C C C C C 0.181645 -0.181769 -0.181801 -0.174515 -0.174428 0.006391 0.006431 0.229321 0.291207 0.291735 0.021730 0.022086 0.019261 -0.357293 0.00000 -8.37683698e-01 -6.26767859e-04 3.91671585e-02 1.98627588e+02 -1.99450384e-02 1.48760909e+02 -9.20891072e+00 2.14210846e-02 5.55999471e+01 -9.4696 -5.9299 -0.0008 -0.0008 -0.0003 5.0993 45.5450 51.1716 89.1586 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 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|A|A|A 45.5274 51.1713 89.1584 104.6560 106.7259 154.3533 163.6269 171.3020 238.3466 285.2698 311.2162 316.5561 370.9613 397.5919 446.4261 458.2689 532.7034 615.3617 617.1275 664.0639 678.5531 719.6353 724.0925 746.7363 819.5632 846.5052 908.9182 931.0311 1024.0880 1033.8241 1089.1327 1122.6530 1200.9604 1204.2541 1216.4209 1217.7439 1341.1447 1368.1802 1370.8070 1398.1124 1401.4060 1448.0849 1448.2496 1475.2601 1549.9085 1588.6681 3016.1579 3100.8379 3130.4225 3183.1940 3184.9542 10.5625 10.3304 8.0773 5.9043 13.9948 1.1640 13.6670 5.2881 11.6091 4.9842 5.6938 10.9023 3.3610 7.7198 7.0339 4.5517 4.7806 6.6420 5.2582 7.1034 11.5421 8.3399 4.2042 8.5615 7.3438 7.6229 1.5512 1.4134 1.5112 1.5457 2.7219 5.0401 6.7535 3.2502 8.4909 1.7545 3.1322 9.9988 6.4421 6.5698 1.2050 1.1375 3.1114 1.1328 6.6258 8.4246 1.0388 1.0946 1.1014 1.0925 1.0940 0.0129 0.0159 0.0378 0.0381 0.0939 0.0163 0.2156 0.0914 0.3886 0.2390 0.3249 0.6437 0.2725 0.7190 0.8259 0.5632 0.7993 1.4819 1.1799 1.8456 3.1311 2.5447 1.2987 2.8128 2.9063 3.2183 0.7550 0.7218 0.9338 0.9734 1.9023 3.7427 5.7390 2.7772 7.4024 1.5329 3.3194 11.0276 7.1323 7.5663 1.3943 1.4054 3.8450 1.4525 9.3778 12.5276 5.5678 6.2009 6.3590 6.5225 6.5384 0.4273 0.9433 4.2532 0.6038 0.0936 2.1120 2.6103 0.1211 4.7181 0.6034 0.8370 1.1275 0.5803 0.3439 3.6328 0.0005 19.0864 14.1824 0.3340 23.9886 36.1823 0.1538 10.8866 6.1956 18.5961 31.0235 30.1938 2.6765 1.2837 2.8668 17.1998 20.8422 221.0200 28.7743 59.7932 120.0560 10.8640 14.9193 138.5227 14.9119 76.6968 17.8675 127.0419 22.3594 9.8387 12.9919 1.4698 7.2337 8.1876 10.9293 1.3033 53 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.00 -0.18 0.08 -0.30 0.19 0.08 0.30 0.19 -0.04 0.38 -0.19 -0.04 -0.39 0.00 0.01 0.03 0.00 0.01 -0.03 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 0.02 0.00 -0.06 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.03 -0.01 -0.01 0.04 0.00 0.29 0.00 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