Gaussian 09 GINC-KIMIK2019 CBGUSER 000195464 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 293.0169699999999 0 1 AuxInfo=1/0/N:13,14,6,8,9,11,5,12,7,10,1,4,2,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28IOONC3CC3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s4s6;s5;s3s9;s7;s1s10s11;s2;s3;s6;s6;s8;s8;s9;s11;s4;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6285.inp" -scrdir="/scratch/" chk=000195464.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 000195464 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 28 127 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 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 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 11 11 13 13 13 14 14 14 12 7 13 10 14 8 21 22 6 7 9 8 15 16 11 17 18 10 19 12 12 20 23 24 25 26 27 28 2.1095 1.3795 1.4484 1.3883 1.4523 1.4824 1.0149 1.0152 1.4983 1.4258 1.3889 1.5457 1.1124 1.1076 1.3961 1.1139 1.113 1.4123 1.0907 1.3923 1.3985 1.0892 1.0941 1.0981 1.0938 1.0951 1.0923 1.0966 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 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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 7 10 8 8 21 6 6 7 5 5 5 8 8 15 2 2 5 4 4 4 6 6 17 5 5 10 3 3 9 7 7 12 1 1 10 2 2 2 23 23 24 3 3 3 26 26 27 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 21 22 22 7 9 9 8 15 16 15 16 16 5 11 11 6 17 18 17 18 18 10 19 19 9 12 12 12 20 20 10 11 11 23 24 25 24 25 25 26 27 28 27 28 28 117.7386 114.5042 111.1499 111.0396 107.1754 120.4697 121.5598 117.9688 110.5588 109.8443 110.4232 109.7878 110.3622 105.7562 113.1078 125.04 121.8518 114.165 108.2867 108.2826 109.6242 109.9918 106.1685 120.4283 121.17 118.3932 116.2897 122.8009 120.6709 118.9687 121.065 119.9653 122.392 117.4916 120.1098 110.3945 101.5976 110.4389 110.8995 112.0342 111.0155 110.7427 109.7026 101.7265 111.8316 110.9208 111.4833 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|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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 13 13 7 7 7 14 14 10 10 10 21 21 21 22 22 22 7 7 7 9 9 9 6 6 9 9 6 6 7 7 5 5 5 15 15 15 16 16 16 2 2 5 5 5 5 19 19 3 3 9 9 7 7 20 20 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 7 7 13 13 13 10 10 14 14 14 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 5 11 23 24 25 9 12 26 27 28 6 17 18 6 17 18 8 15 16 8 15 16 2 11 2 11 10 19 10 19 4 17 18 4 17 18 4 17 18 12 20 12 20 3 12 3 12 1 11 1 11 1 10 1 10 179.8233 -0.4038 -61.9716 -179.6701 62.479 102.8057 -82.7771 59.8169 -64.1011 177.7589 58.391 -179.2001 -64.4889 -60.8218 61.5871 176.2983 -94.7732 26.5421 142.8013 84.7459 -153.9389 -37.6796 -0.9615 179.2574 179.5025 -0.2785 -179.0522 -0.1275 0.4785 179.4031 179.0766 57.4017 -58.9776 57.728 -63.9469 179.6737 -58.4622 179.8628 63.4835 -179.7947 0.5736 -0.0407 -179.6723 174.1723 -0.3722 -4.7818 -179.3262 4.8993 -174.1382 179.0791 0.0415 -178.9241 0.1598 0.7117 179.7955 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|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-06 140 168 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6216 NPrTT= 30949 LenC2= 5826 LenP2D= 19569. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 3.71D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00305 0.00595 0.00898 0.01050 0.01540 0.01562 0.01770 0.01935 0.01975 0.02042 0.02084 0.02098 0.02115 0.02161 0.02231 0.02524 0.03823 0.04245 0.05364 0.05467 0.09017 0.09596 0.09951 0.10095 0.10578 0.10598 0.12792 0.13094 0.13806 0.15651 0.15949 0.15984 0.16000 0.16002 0.16020 0.16057 0.16083 0.16145 0.17269 0.21617 0.22084 0.23099 0.23599 0.24364 0.24847 0.24997 0.25098 0.25300 0.26010 0.26474 0.28542 0.32189 0.32279 0.32307 0.32788 0.32832 0.33201 0.33902 0.34074 0.34269 0.34361 0.34471 0.34727 0.34900 0.35173 0.38230 0.39435 0.40636 0.41746 0.43722 0.45131 0.45240 0.47058 0.47434 0.47823 0.49186 0.50470 RFO step: Lambda=-5.30394265D-07. 1 2 3 0.00227667 0.00000542 0.00000000 0.00000393 0.00000175 0.00000175 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 4.06034 2.65862 2.76779 2.66809 2.79193 2.77672 1.93499 1.93479 2.86257 2.69908 2.66360 2.96866 2.09027 2.09254 2.67287 2.08720 2.09062 2.67947 2.07149 2.66817 2.67044 2.06396 2.09249 2.07845 2.09259 2.09164 2.09323 2.07953 2.05521 1.99944 2.00532 2.00138 1.95823 2.10686 2.12523 2.04994 1.96154 1.92445 1.92081 1.87790 1.89407 1.88282 2.01395 2.15363 2.11561 2.00838 1.89445 1.89569 1.89241 1.90085 1.86715 2.13822 2.09005 2.05478 2.08532 2.12641 2.06996 2.08672 2.11166 2.08480 2.09618 2.08093 2.10591 1.94265 1.83566 1.94227 1.91333 1.91378 1.91467 1.93414 1.93461 1.84249 1.91455 1.91723 1.91978 -3.12182 0.02194 -1.08790 3.12460 1.05253 1.52908 -1.67206 1.09015 -1.03994 -3.11814 1.13904 -3.02061 -0.99642 -1.16804 0.95549 2.97968 -1.35262 0.74244 2.81745 1.73594 -2.45218 -0.37717 -0.04998 3.08949 -3.14076 -0.00129 -3.09194 0.03209 -0.00172 3.12230 3.12529 1.00065 -1.02521 1.00345 -1.12119 3.13614 -1.02952 3.12902 1.10316 -3.13929 0.00593 0.00460 -3.13337 3.08534 0.00137 -0.03902 -3.12299 0.04141 -3.08052 3.12395 0.00203 -3.12705 -0.00496 0.01097 3.13307 -0.00002 0.00003 -0.00002 -0.00009 -0.00014 0.00017 0.00012 0.00011 0.00003 -0.00006 -0.00005 -0.00006 0.00000 0.00000 0.00004 -0.00002 -0.00002 -0.00004 0.00004 0.00000 -0.00008 0.00000 0.00002 -0.00001 0.00002 0.00004 0.00004 -0.00001 -0.00005 -0.00016 -0.00004 -0.00006 0.00001 -0.00001 0.00000 0.00002 0.00007 -0.00004 -0.00003 -0.00001 -0.00003 0.00003 -0.00002 0.00002 0.00000 -0.00005 -0.00001 -0.00001 0.00004 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00010 -0.00007 -0.00003 -0.00004 0.00006 -0.00002 -0.00012 0.00007 0.00005 -0.00001 -0.00004 0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00003 0.00002 -0.00005 -0.00004 -0.00005 0.00004 0.00005 0.00004 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00026 -0.00033 0.00015 -0.00017 -0.00027 0.00047 0.00015 0.00016 0.00010 0.00022 -0.00021 -0.00062 0.00001 0.00010 -0.00012 0.00001 -0.00003 0.00020 0.00003 -0.00035 0.00022 0.00004 -0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00002 -0.00001 0.00025 -0.00115 -0.00107 -0.00112 -0.00009 0.00006 0.00002 0.00033 -0.00031 -0.00008 0.00008 0.00018 -0.00020 0.00001 0.00012 -0.00012 -0.00004 -0.00033 -0.00004 0.00027 0.00019 -0.00006 0.00000 0.00022 -0.00023 0.00011 -0.00017 0.00007 0.00012 -0.00001 -0.00011 0.00015 -0.00006 -0.00009 -0.00011 0.00004 -0.00010 0.00006 0.00005 0.00007 -0.00005 0.00014 0.00014 -0.00012 -0.00002 -0.00008 -0.00058 -0.00027 0.00015 0.00012 0.00007 -0.00048 -0.00030 0.00162 0.00171 0.00165 -0.00248 -0.00240 -0.00268 0.00154 0.00162 0.00134 0.00037 0.00047 -0.00002 0.00009 0.00019 -0.00031 0.00040 0.00011 0.00067 0.00038 0.00008 -0.00007 -0.00020 -0.00034 -0.00018 0.00007 -0.00011 -0.00005 0.00020 0.00002 0.00005 0.00030 0.00012 -0.00051 -0.00040 -0.00019 -0.00008 -0.00001 -0.00016 0.00014 -0.00002 0.00062 0.00019 0.00079 0.00036 -0.00062 -0.00019 -0.00073 -0.00030 0.00012 0.00012 -0.00003 -0.00007 -0.00021 0.00058 0.00034 0.00031 0.00011 -0.00008 -0.00005 -0.00005 0.00008 -0.00006 0.00006 -0.00009 -0.00004 -0.00010 0.00006 0.00018 -0.00014 -0.00002 0.00004 -0.00005 0.00004 0.00011 0.00008 -0.00003 -0.00012 -0.00042 -0.00067 -0.00084 -0.00078 -0.00006 0.00001 0.00008 0.00026 -0.00008 -0.00032 0.00015 -0.00020 0.00019 -0.00005 0.00002 0.00004 -0.00021 -0.00003 -0.00027 0.00020 0.00020 0.00014 -0.00002 -0.00004 0.00005 0.00033 -0.00022 -0.00011 -0.00016 0.00027 -0.00011 -0.00042 0.00025 0.00017 -0.00004 -0.00021 0.00010 0.00016 -0.00008 0.00005 -0.00007 0.00021 0.00001 -0.00020 0.00008 -0.00002 0.00135 0.00006 0.00078 0.00072 0.00073 -0.00370 -0.00379 0.00221 0.00237 0.00228 -0.00173 -0.00164 -0.00163 0.00103 0.00112 0.00113 0.00025 0.00056 0.00055 0.00103 0.00134 0.00133 -0.00073 0.00052 -0.00148 -0.00022 -0.00049 -0.00057 0.00026 0.00018 0.00061 0.00064 0.00026 0.00044 0.00047 0.00009 0.00023 0.00026 -0.00012 0.00137 0.00088 0.00002 -0.00048 -0.00017 -0.00007 -0.00009 0.00000 0.00033 -0.00007 0.00024 -0.00015 -0.00020 0.00018 0.00028 0.00066 -0.00015 -0.00021 0.00011 -0.00024 -0.00048 0.00105 0.00049 0.00047 0.00021 0.00014 -0.00027 -0.00067 0.00009 0.00004 -0.00006 -0.00008 -0.00007 0.00011 0.00009 -0.00017 0.00008 0.00002 0.00002 -0.00005 0.00002 0.00012 0.00011 -0.00001 -0.00012 -0.00017 -0.00183 -0.00192 -0.00192 -0.00015 0.00007 0.00010 0.00059 -0.00039 -0.00041 0.00023 -0.00002 -0.00001 -0.00005 0.00014 -0.00009 -0.00026 -0.00035 -0.00031 0.00047 0.00039 0.00008 -0.00001 0.00018 -0.00017 0.00044 -0.00039 -0.00004 -0.00004 0.00026 -0.00022 -0.00027 0.00020 0.00008 -0.00015 -0.00017 0.00001 0.00023 -0.00003 0.00012 -0.00013 0.00035 0.00015 -0.00031 0.00006 -0.00010 0.00077 -0.00021 0.00093 0.00084 0.00079 -0.00417 -0.00410 0.00383 0.00408 0.00393 -0.00421 -0.00404 -0.00430 0.00257 0.00274 0.00247 0.00062 0.00104 0.00053 0.00111 0.00153 0.00102 -0.00033 0.00062 -0.00080 0.00015 -0.00041 -0.00064 0.00006 -0.00017 0.00043 0.00070 0.00014 0.00039 0.00067 0.00011 0.00029 0.00056 0.00001 0.00086 0.00048 -0.00018 -0.00055 -0.00018 -0.00024 0.00004 -0.00002 0.00094 0.00012 0.00103 0.00021 -0.00082 -0.00001 -0.00045 0.00036 4.06019 2.65841 2.76790 2.66785 2.79145 2.77776 1.93548 1.93526 2.86278 2.69922 2.66334 2.96800 2.09036 2.09258 2.67280 2.08712 2.09055 2.67958 2.07158 2.66801 2.67052 2.06397 2.09251 2.07840 2.09261 2.09176 2.09334 2.07951 2.05508 1.99926 2.00350 1.99945 1.95632 2.10672 2.12530 2.05003 1.96213 1.92405 1.92040 1.87813 1.89406 1.88281 2.01390 2.15376 2.11553 2.00812 1.89410 1.89538 1.89288 1.90124 1.86722 2.13821 2.09023 2.05461 2.08576 2.12602 2.06991 2.08668 2.11192 2.08458 2.09591 2.08113 2.10599 1.94250 1.83549 1.94228 1.91356 1.91375 1.91478 1.93402 1.93496 1.84265 1.91424 1.91729 1.91968 -3.12106 0.02173 -1.08697 3.12544 1.05333 1.52491 -1.67616 1.09399 -1.03586 -3.11421 1.13484 -3.02465 -1.00073 -1.16547 0.95823 2.98215 -1.35200 0.74348 2.81798 1.73705 -2.45065 -0.37615 -0.05031 3.09012 -3.14157 -0.00114 -3.09235 0.03145 -0.00166 3.12213 3.12571 1.00135 -1.02506 1.00384 -1.12052 3.13624 -1.02924 3.12959 1.10317 -3.13844 0.00640 0.00442 -3.13392 3.08516 0.00113 -0.03898 -3.12301 0.04235 -3.08040 3.12499 0.00224 -3.12787 -0.00497 0.01052 3.13343 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000042 0.009333 0.002277 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.079172e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 11 11 13 13 13 14 14 14 12 7 13 10 14 8 21 22 6 7 9 8 15 16 11 17 18 10 19 12 12 20 23 24 25 26 27 28 2.1486 1.4069 1.4646 1.4119 1.4774 1.4694 1.024 1.0238 1.5148 1.4283 1.4095 1.5709 1.1061 1.1073 1.4144 1.1045 1.1063 1.4179 1.0962 1.4119 1.4131 1.0922 1.1073 1.0999 1.1074 1.1068 1.1077 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 7 10 8 8 21 6 6 7 5 5 5 8 8 15 2 2 5 4 4 4 6 6 17 5 5 10 3 3 9 7 7 12 1 1 10 2 2 2 23 23 24 3 3 3 26 26 27 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 21 22 22 7 9 9 8 15 16 15 16 16 5 11 11 6 17 18 17 18 18 10 19 19 9 12 12 12 20 20 10 11 11 23 24 25 24 25 25 26 27 28 27 28 28 117.7546 114.5593 114.8964 114.6704 112.1986 120.7143 121.7667 117.4527 112.3881 110.2626 110.0542 107.5957 108.5224 107.8776 115.3906 123.3937 121.2156 115.0716 108.5439 108.6149 108.427 108.9107 106.9797 122.5112 119.7512 117.7302 119.4799 121.8346 118.5999 119.5604 120.9892 119.4501 120.1022 119.2287 120.6596 111.3058 105.1753 111.284 109.626 109.6517 109.7022 110.8182 110.8449 105.5671 109.6957 109.849 109.9955 -DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 13 13 7 7 7 14 14 10 10 10 21 21 21 22 22 22 7 7 7 9 9 9 6 6 9 9 6 6 7 7 5 5 5 15 15 15 16 16 16 2 2 5 5 5 5 19 19 3 3 9 9 7 7 20 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 7 7 13 13 13 10 10 14 14 14 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 5 11 23 24 25 9 12 26 27 28 6 17 18 6 17 18 8 15 16 8 15 16 2 11 2 11 10 19 10 19 4 17 18 4 17 18 4 17 18 12 20 12 20 3 12 3 12 1 11 1 11 1 10 1 -178.8674 1.2571 -62.332 179.0266 60.3056 87.61 -95.8021 62.4613 -59.5843 -178.656 65.2623 -173.0682 -57.0908 -66.9237 54.7458 170.7231 -77.4995 42.5389 161.4282 99.4618 -140.4997 -21.6105 -2.8637 177.0148 -179.9525 -0.074 -177.1549 1.8386 -0.0987 178.8948 179.0659 57.3331 -58.7401 57.4933 -64.2395 179.6873 -58.9873 179.2799 63.2067 -179.8682 0.3396 0.2633 -179.5289 176.7769 0.0784 -2.2359 -178.9343 2.3724 -176.5006 178.9893 0.1163 -179.1667 -0.2839 0.6288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-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 0 0 0 0 0 0 0 0 0 293.0169699999999 AuxInfo=1/0/N:13,14,6,8,9,11,5,12,7,10,1,4,2,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28IOONC3CC3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s4s6;s5;s3s9;s7;s1s10s11;s2;s3;s6;s6;s8;s8;s9;s11;s4;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.479616 0.000000 3.333826 5.528465 0.000000 8.578809 4.487267 6.834146 0.000000 4.934683 2.340920 3.661336 3.842817 0.000000 6.432160 2.727167 4.895852 2.542231 1.498282 0.000000 4.342470 1.379495 4.156542 4.706655 1.425836 2.538588 0.000000 7.107833 3.460345 5.472657 1.482419 2.502146 1.545738 3.397240 0.000000 4.414815 3.617288 2.378748 4.640277 1.388934 2.520386 2.412409 3.292981 0.000000 3.087901 4.148118 1.388256 5.949689 2.431149 3.816328 2.773221 4.531862 1.412257 0.000000 3.021466 2.462460 3.705861 5.999091 2.466410 3.831017 1.396120 4.610036 2.814303 2.418270 0.000000 2.109452 3.707785 2.441310 6.523673 2.825940 4.323968 2.407549 5.069584 2.437024 1.392321 1.398512 0.000000 5.608454 1.448450 6.429791 5.738170 3.681702 4.171815 2.420955 4.788961 4.829870 5.059082 2.858629 4.255596 0.000000 3.649962 6.356245 1.452330 7.849863 4.551751 5.740448 5.008187 6.554934 3.306888 2.389351 4.478408 3.203358 7.201274 0.000000 6.873725 2.309864 5.748677 2.794606 2.147972 1.112381 2.656828 2.188812 3.390449 4.554084 4.036862 4.808815 3.652408 6.502893 0.000000 6.924547 3.686374 4.976908 2.807099 2.151729 1.107645 3.379445 2.192639 2.711977 4.090167 4.561450 4.837186 5.118811 5.635892 1.770147 0.000000 6.886303 3.061848 5.720060 2.115355 2.732374 2.187866 3.180905 1.113945 3.665369 4.683378 4.317790 4.952215 4.201497 6.906851 2.550573 3.110084 0.000000 6.955780 4.214106 4.956584 2.114576 2.750238 2.191882 3.822911 1.112972 3.062088 4.249288 4.831040 4.998178 5.540371 6.110346 3.111589 2.558558 1.780465 0.000000 5.242916 4.503567 2.563337 4.531394 2.164962 2.759113 3.418052 3.361333 1.090734 2.156189 3.904316 3.410060 5.803754 3.377289 3.768626 2.576536 3.986754 2.893560 0.000000 3.060327 2.757220 4.594069 6.770036 3.456092 4.706821 2.169065 5.434012 3.903495 3.404266 1.089196 2.159592 2.561666 5.276285 4.734373 5.502044 4.990299 5.743369 4.993433 0.000000 8.965093 5.096088 6.925527 1.014889 4.143903 2.764554 5.196521 2.076833 4.770228 6.151396 6.484507 6.884163 6.422434 7.823135 3.096454 2.610719 2.974633 2.445647 4.460406 7.332689 0.000000 8.918538 4.288641 7.448695 1.015208 4.144427 2.780736 4.793351 2.075769 5.153401 6.439234 6.150338 6.858727 5.422164 8.417009 2.612840 3.136433 2.426321 2.972488 5.183692 6.814737 1.633755 0.000000 5.318141 2.097532 6.423409 6.087891 4.044349 4.685864 2.734134 5.051527 5.058757 5.114987 2.849083 4.187498 1.094121 7.316156 4.350771 5.708346 4.289990 5.678836 6.064849 2.367345 6.860133 5.865236 0.000000 6.706412 1.985791 7.382534 5.666169 4.323224 4.463940 3.258309 4.970788 5.595597 6.000203 3.913606 5.300766 1.098109 8.164729 3.733978 5.397997 4.361444 5.863664 6.487649 3.658415 6.380236 5.171699 1.805585 0.000000 5.330718 2.097801 6.459659 6.545225 4.048917 4.697320 2.738214 5.557132 5.060747 5.117563 2.851351 4.190029 1.093755 7.034640 4.168084 5.515525 5.100321 6.267582 6.070241 2.371803 7.133191 6.236622 1.814196 1.806542 0.000000 2.980270 6.351129 2.105986 8.444417 4.873463 6.181473 5.034600 7.099142 3.811353 2.679683 4.267853 3.007769 7.004384 1.095128 6.813791 6.181579 7.342349 6.774896 4.133201 4.888475 8.490338 8.921901 7.101431 8.014403 6.697480 0.000000 4.471923 6.303126 2.090972 7.525693 4.389047 5.393210 5.029794 6.342195 3.189932 2.694654 4.749198 3.663636 7.262472 1.092339 6.126793 5.103264 6.842991 5.955436 3.075012 5.621773 7.381021 8.068139 7.530369 8.148753 7.080120 1.811693 0.000000 4.228146 7.337704 1.989774 8.526914 5.452262 6.586821 5.972923 7.258693 4.130064 3.244413 5.419828 4.082235 8.191925 1.096612 7.425441 6.439931 7.626255 6.681478 4.025330 6.196060 8.465184 9.173591 8.236482 9.164312 8.063951 1.805412 1.809186 0.000000 0.7829860 0.2203100 0.1798075 -9.95596 -9.94901 -9.93621 -9.91714 -9.91642 -9.91519 -9.90719 -9.89358 -0.98993 -0.96611 -0.80433 -0.79404 -0.72890 -0.69694 -0.66850 -0.65589 -0.63187 -0.60290 -0.56670 -0.54886 -0.51920 -0.47843 -0.46571 -0.45774 -0.44202 -0.43056 -0.40848 -0.40581 -0.40037 -0.39433 -0.38401 -0.37337 -0.36532 -0.35185 -0.34118 -0.33119 -0.32563 -0.30755 -0.29307 -0.28385 -0.28226 -0.25140 -0.23504 -0.22338 -0.21687 -0.19256 -0.17400 -0.05979 -0.04532 -0.02822 0.03311 0.03762 0.04274 0.04624 0.06526 0.07012 0.09410 0.09485 0.11318 0.11875 0.12309 0.13316 0.13817 0.14962 0.16039 0.16765 0.17000 0.17106 0.17414 0.18126 0.18573 0.19158 0.20837 0.21218 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93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80005 -18.77298 -13.96845 -9.96773 -9.95904 -9.95596 -9.94901 -9.93621 -9.91714 -9.91642 -9.91519 -9.90719 -9.89358 -0.98993 -0.96611 -0.80433 -0.79404 -0.72890 -0.69694 -0.66850 -0.65589 -0.63187 -0.60290 -0.56670 -0.54886 -0.51920 -0.47843 -0.46571 -0.45774 -0.44202 -0.43056 -0.40848 -0.40581 -0.40037 -0.39433 -0.38401 -0.37337 -0.36532 -0.35185 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0.000000 5.264303 4.565709 2.635883 4.764183 2.172974 2.771665 3.427309 3.653149 1.096183 2.158369 3.907249 3.415188 5.861213 3.263454 3.695379 2.453825 4.298519 3.322123 0.000000 3.138443 2.761408 4.633584 6.689225 3.469602 4.743564 2.187298 5.332579 3.903579 3.437947 1.092199 2.169689 2.548528 5.432055 4.869571 5.592518 4.811847 5.559701 4.999257 0.000000 9.116877 5.138202 7.210227 1.023951 4.279943 2.892456 5.252984 2.115259 4.983446 6.345989 6.554559 7.013532 6.461711 7.970799 3.210347 2.730889 2.993377 2.445884 4.716314 7.372209 0.000000 9.097465 4.282639 7.752028 1.023844 4.275265 2.901470 4.839149 2.112628 5.364688 6.650126 6.220757 6.999620 5.416584 8.544833 2.713857 3.255380 2.427121 2.992008 5.426339 6.849765 1.699681 0.000000 5.373924 2.133040 6.515228 5.980908 4.120285 4.795929 2.789754 4.896711 5.121377 5.188695 2.862184 4.212812 1.107299 7.453558 4.649669 5.868762 4.010167 5.379671 6.133590 2.341894 6.875790 5.908576 0.000000 6.775358 2.048977 7.516329 5.581665 4.444743 4.646125 3.334200 4.831495 5.710931 6.113006 3.942953 5.350955 1.099870 8.288655 4.103887 5.700510 4.002985 5.625572 6.614451 3.642051 6.487388 5.211113 1.803870 0.000000 5.370192 2.132810 6.508959 6.446159 4.099477 4.802131 2.775124 5.413340 5.096914 5.164515 2.850515 4.193511 1.107350 7.119948 4.396247 5.762065 4.766260 6.056992 6.112884 2.348257 7.233108 6.246000 1.810264 1.804758 0.000000 3.389741 6.437496 2.137819 8.519438 4.848735 6.112049 5.112079 7.241586 3.749243 2.744246 4.441376 3.226295 7.122344 1.106847 6.646912 6.050111 7.523063 7.033707 4.002513 5.112981 8.613594 9.009019 7.285162 8.132133 6.779990 0.000000 4.752192 6.341333 2.138796 7.512318 4.298484 5.239260 5.048046 6.400332 3.069229 2.723691 4.861699 3.815781 7.340191 1.107691 5.864345 4.886604 6.925078 6.150996 2.846626 5.778779 7.422974 8.060257 7.633781 8.245159 7.175576 1.810664 0.000000 4.446915 7.467516 2.065522 8.746107 5.501553 6.600552 6.081475 7.542075 4.151466 3.326003 5.569153 4.246842 8.328947 1.100438 7.341090 6.339756 7.976984 7.099390 3.995846 6.368324 8.687685 9.394168 8.412936 9.325581 8.165274 1.806435 1.808748 0.000000 0.7635884 0.2136626 0.1750621 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6216 NPrTT= 30949 LenC2= 5807 LenP2D= 19453. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 3.93D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -605.043029130442 -604.663035144252 0.379993986190 -605.042234286066 -0.379199141814 -605.096210251222 -0.053975965156 -605.250376593959 -0.154166342737 -605.260458307874 -0.010081713915 -605.263322522139 -0.002864214264 -605.263405478133 -0.000082955994 -605.263433729418 -0.000028251285 -605.263439532882 -0.000005803464 -605.263440906905 -0.000001374023 -605.263440992361 -0.000000085457 -605.263441021009 -0.000000028648 -605.263441022849 -0.000000001840 -605.263441022876 -0.000000000027 -605.263441022893 -0.000000000017 -605.263441023 16 5.949883578046e+02 -3.128997868896e+03 1.067760101153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746527. IVT= 106317 IEndB= 106317 NGot= 939524096 MDV= 836233985 LenX= 836233985 LenY= 836204983 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.41680000e-01 -5.33486477e-01 1.33383767e+00 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 53 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011523936 -0.004449722 -0.003598367 -0.008632921 -0.002839799 0.001031376 0.004156133 0.001983978 -0.011445128 0.007154115 -0.003524844 -0.005253589 -0.000906593 -0.004013081 0.007520029 -0.004453367 -0.002681106 0.009733349 -0.004848698 0.015747544 -0.000327701 -0.006091974 0.001401239 -0.010174017 0.004719019 -0.003139688 -0.000948201 -0.004380160 0.011360120 -0.005407409 -0.002958021 -0.010696716 0.001197686 0.000628568 -0.004981527 0.001291381 -0.013288176 0.004240573 0.001780666 0.007361531 0.006576294 -0.009607186 0.001012175 0.002232163 -0.005040922 0.000630846 0.002679385 -0.003129114 0.000127784 0.004054199 0.003431182 -0.002042788 -0.002292982 0.002844634 0.000727559 0.002682974 -0.000152326 0.000252127 -0.002114558 0.000196528 0.000552440 0.014441876 0.002705543 -0.009362272 -0.010366487 0.002280422 0.002964904 -0.006343341 -0.005295746 0.000691383 -0.008599148 0.000318683 0.004885547 -0.005945929 0.004687414 0.004571218 -0.002882955 0.005500482 -0.001550401 0.004561926 0.009176401 0.006556089 0.002909610 0.006683930 0.015747544 0.005845897 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -605.273237335751 -605.273291722606 -0.000054386855 -605.273291735539 -0.000000012932 -605.273291965649 -0.000000230110 -605.273292067385 -0.000000101736 -605.273292079036 -0.000000011651 -605.273292079484 -0.000000000448 -605.273292079527 -0.000000000043 -605.273292079521 0.000000000005 -605.273292080 9 5.943731965730e+02 -3.108592985637e+03 1.058008461472e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746527. IVT= 106317 IEndB= 106317 NGot= 939524096 MDV= 836233985 LenX= 836233985 LenY= 836204983 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801472 -18.776823 -13.968550 -9.971798 -9.964034 -9.958526 -9.953625 -9.942492 -9.921136 -9.920017 -9.915513 -9.912791 -9.895029 -0.976416 -0.953175 -0.796595 -0.787350 -0.720932 -0.691097 -0.660457 -0.651133 -0.628615 -0.603732 -0.561875 -0.549703 -0.517982 -0.473887 -0.459602 -0.455248 -0.443619 -0.421655 -0.407615 -0.402079 -0.395223 -0.393428 -0.380019 -0.374404 -0.359814 -0.351369 -0.342785 -0.327308 -0.321273 -0.308038 -0.290268 -0.286490 -0.277576 -0.249976 -0.233061 -0.220061 -0.216726 -0.194481 -0.169352 -0.064755 -0.047345 -0.033859 0.030341 0.038224 0.040006 0.045586 0.059814 0.067634 0.090647 0.093799 0.110467 0.113389 0.127276 0.133248 0.134937 0.148293 0.156895 0.159733 0.162983 0.164931 0.173053 0.177708 0.186666 0.193891 0.200158 0.204428 0.213901 0.226760 0.229146 0.234636 0.252361 0.262593 0.273291 0.283490 0.295315 0.304486 0.306878 0.311072 0.315994 0.331407 0.341791 0.359453 0.365300 0.378231 0.384078 0.397464 0.411909 0.417329 0.422885 0.427735 0.435472 0.447049 0.459950 0.494510 0.499494 0.505621 0.515156 0.532528 0.540490 0.568479 0.596192 0.622441 0.630404 0.643496 0.655831 0.712746 0.732927 0.761584 0.778615 0.806927 0.813546 0.848412 0.859088 0.886563 0.902996 0.915356 0.934354 0.953530 0.966060 0.980641 0.992103 1.013607 1.030476 1.040071 1.056975 1.064510 1.078697 1.098275 1.104726 1.114528 1.134193 1.140239 1.156465 1.193025 1.216722 1.228245 1.318218 1.361843 1.396945 1.509628 1.728261 1.807877 13.265841 22.286625 22.504050 22.510272 22.534024 22.582613 22.595156 22.667113 22.669790 22.706447 22.791789 31.468305 41.545922 41.571075 29.116408 29.117383 22.049950 15.955636 15.956063 15.958212 15.956323 15.958728 15.954660 15.953647 15.960089 15.953698 15.956386 2.533381 2.509481 1.708578 1.635593 1.492541 1.729470 1.286711 1.433946 1.394935 1.495176 1.436060 1.451969 1.651963 1.459867 1.214450 1.695028 1.239607 1.167145 1.230247 1.245009 1.286992 1.268805 1.248637 1.311081 1.211773 1.281285 1.315321 1.200426 1.443286 1.535055 1.262042 1.926358 1.621089 1.155537 0.847003 1.979072 1.089968 1.672828 1.671697 1.297715 1.435749 1.727183 1.467566 0.623684 1.135633 0.402565 1.131175 1.239563 1.690652 1.175079 1.235750 1.337159 1.191421 1.188455 1.271739 1.358176 1.499616 1.211294 1.721645 1.295803 1.256553 1.295553 1.602149 1.166634 1.394663 1.467570 1.594367 1.287790 1.495759 1.194269 1.179123 1.265147 1.588211 1.701335 1.630737 1.915628 1.706186 1.742231 1.581824 1.524132 1.561959 1.842298 1.945746 1.893571 2.079065 1.855682 2.143280 1.950663 1.900420 2.110525 1.797489 2.005754 1.943810 1.879770 2.204678 1.898279 1.752006 2.057374 1.789447 2.138956 2.948756 2.275388 2.359401 2.164843 2.655032 2.249099 2.287105 1.347740 2.624852 2.740615 2.497667 2.635831 2.777417 2.650000 2.824500 2.811334 2.520412 3.288140 2.853733 2.628366 2.929210 2.743410 2.690626 2.575209 2.843696 2.571406 2.652153 2.550104 2.668566 2.780442 2.785753 2.604385 2.663399 2.763429 2.423046 2.691807 2.943367 3.104892 2.974273 3.058437 5.387090 5.415137 2.917647 57.401814 57.388275 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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 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 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 N 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 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.03558 0.96049 0.79502 0.98682 1.04562 0.44080 0.71530 0.83642 0.01822 0.03957 0.03359 1.13232 0.85937 0.94300 0.90582 1.12389 1.00143 1.30594 0.34516 0.17465 0.47637 1.13234 0.85941 0.94204 0.91501 1.09870 1.23698 1.09109 0.27664 0.38392 0.35226 1.15928 0.83125 0.83306 0.73587 0.95984 0.94131 1.18315 0.24032 0.14282 0.51750 1.17437 0.81394 0.75339 0.40166 0.91469 0.89246 0.78508 -0.13041 -0.25304 0.20133 1.17429 0.81412 0.72421 0.67817 0.86876 0.91220 0.88975 0.12539 0.19137 0.15135 1.17444 0.81384 0.77033 0.36825 0.80922 0.90145 0.82395 0.05030 -0.08202 0.20430 1.17437 0.81430 0.73277 0.61353 0.80090 0.93278 0.87948 0.09104 0.24830 0.12389 1.17437 0.81398 0.74985 0.55941 0.90041 0.93816 0.78433 0.09877 0.25151 0.25721 1.17439 0.81397 0.76426 0.32195 0.83489 0.87476 0.83555 -0.07404 -0.19426 0.16756 1.17429 0.81404 0.74643 0.52041 0.88539 0.94418 0.81590 -0.05355 0.17813 0.25500 1.17451 0.81387 0.73392 0.79271 0.81007 0.89124 0.82786 0.13322 0.11601 0.28894 1.17435 0.81431 0.74817 0.69023 0.98050 0.68758 0.96737 0.23146 0.05518 0.18987 1.17439 0.81431 0.74817 0.68880 0.89230 0.93641 0.79278 0.16335 0.18857 0.11748 0.50988 0.27236 0.51398 0.28969 0.51491 0.24466 0.51546 0.26559 0.51174 0.22965 0.51333 0.22684 0.50356 0.23359 0.50310 0.23100 0.51138 0.26279 0.51282 0.24172 0.51137 0.26419 0.51202 0.25679 0.51322 0.26942 0.51335 0.24976 Mulliken charges: 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 I O O N C C C C C C C C C C H H H H H H H H H H H H H H 0.092571 -0.267960 -0.288390 -0.544394 0.446542 -0.529607 0.165941 -0.411356 -0.527982 0.480958 -0.280228 -0.582347 -0.539006 -0.516556 0.217758 0.196322 0.240432 0.218950 0.258607 0.259831 0.262855 0.265896 0.225830 0.245460 0.224439 0.231184 0.217367 0.236882 0.00000 -5.28555807e-01 -2.25628450e-01 1.26609279e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3435 -0.5735 3.2181 3.5341 -98.9942 -82.1608 -103.3464 5.5307 -1.5676 3.8761 -4.1604 12.6730 -8.5126 5.5307 -1.5676 3.8761 -106.4075 53.2249 -28.5805 -63.3912 27.0032 43.6481 -36.7563 19.3111 4.8768 2.4193 -4129.4375 -1547.5278 -321.6748 326.3515 -117.8641 308.0821 -0.4211 28.6070 8.8495 -874.2275 -827.0113 -344.4894 97.0419 -3.7241 121.2695 0 -605.2732921 7.623E-9 7.276E-5 -3.0931777,9.4220795,-6.3289018,4.1119631,-1.1655013,2.8817559 C01 [X(C10H14I1N1O2)] -0.5285558 -0.2256285 1.2660928 @ 0.000009771 0.000051777 0.000009781 -0.000068997 -0.000009287 0.000038812 0.000104061 -0.000098986 0.000030920 -0.000160345 0.000003198 -0.000264916 0.000097542 -0.000039686 0.000027909 -0.000131968 0.000037040 -0.000037652 0.000005955 0.000095399 -0.000048568 0.000271906 -0.000096123 0.000067158 -0.000036216 -0.000135374 0.000034622 0.000061174 0.000211170 0.000025785 0.000051686 -0.000002263 -0.000006706 -0.000124836 -0.000096955 -0.000006158 -0.000028729 0.000000158 0.000007877 -0.000099445 -0.000003445 -0.000142067 0.000019436 -0.000041213 -0.000012169 0.000022132 -0.000000793 -0.000026653 -0.000031782 0.000020148 0.000000797 -0.000036078 0.000003053 0.000007697 0.000006327 0.000040829 -0.000003333 0.000042656 0.000004771 0.000002951 0.000023709 0.000098233 0.000100148 -0.000024430 -0.000038439 0.000131926 0.000033267 -0.000002142 -0.000012797 0.000008084 0.000030623 0.000002548 0.000026542 -0.000010980 0.000008185 -0.000002424 -0.000036738 0.000024289 -0.000017497 0.000004788 0.000050302 -0.000021501 0.000011238 -0.000010687 293.0169699999999 AuxInfo=1/0/N:13,14,6,8,9,11,5,12,7,10,1,4,2,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28IOONC3CC3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s4s6;s5;s3s9;s7;s1s10s11;s2;s3;s6;s6;s8;s8;s9;s11;s4;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000195464 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H14INO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 293.0169699999999 0 1 AuxInfo=1/0/N:13,14,6,8,9,11,5,12,7,10,1,4,2,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28IOONC3CC3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s4s6;s5;s3s9;s7;s1s10s11;s2;s3;s6;s6;s8;s8;s9;s11;s4;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6821.inp" -scrdir="/scratch/" chk=000195464-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 000195464 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 28 127 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 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| 0.000349 0.000104 0.105802 0.032301 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.149162e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 850.9379967056 169 387 169 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.0169699999999 AuxInfo=1/0/N:13,14,6,8,9,11,5,12,7,10,1,4,2,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28IOONC3CC3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s4s6;s5;s3s9;s7;s1s10s11;s2;s3;s6;s6;s8;s8;s9;s11;s4;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.573562 0.000000 3.301405 5.645493 0.000000 8.668621 4.359370 7.104643 0.000000 5.000283 2.396368 3.752251 3.890615 0.000000 6.513639 2.806155 4.996168 2.565782 1.514807 0.000000 4.430479 1.406881 4.241364 4.641179 1.428293 2.558280 0.000000 7.208268 3.281011 5.783567 1.469375 2.564227 1.570948 3.305494 0.000000 4.435183 3.680901 2.444243 4.805058 1.409518 2.555294 2.425490 3.502921 0.000000 3.106979 4.236088 1.411894 6.101204 2.479024 3.870391 2.830975 4.717532 1.417916 0.000000 3.094973 2.484020 3.755797 5.963066 2.476809 3.862650 1.414419 4.561297 2.811441 2.454674 0.000000 2.148638 3.755900 2.467799 6.580336 2.851820 4.365706 2.443294 5.137401 2.433255 1.411936 1.413136 0.000000 5.677393 1.464649 6.517806 5.605143 3.739870 4.269492 2.458390 4.606919 4.883248 5.129632 2.869870 4.282598 0.000000 3.889221 6.442444 1.477426 7.963871 4.540096 5.692552 5.073487 6.730990 3.257263 2.431098 4.602935 3.353713 7.304872 0.000000 6.992942 2.542864 5.797775 2.786662 2.163038 1.106126 2.758641 2.177609 3.376566 4.587591 4.139577 4.875264 3.917128 6.365823 0.000000 6.990042 3.858898 4.983709 2.812952 2.161295 1.107328 3.449190 2.190725 2.674285 4.084886 4.627419 4.870046 5.319340 5.507360 1.789329 0.000000 6.995320 2.702162 6.081556 2.100299 2.776796 2.187399 3.015211 1.104498 3.889025 4.898501 4.219075 5.018746 3.836328 7.126193 2.516337 3.092251 0.000000 7.019788 3.970384 5.343369 2.102561 2.796081 2.195065 3.673495 1.106307 3.326817 4.461569 4.719103 5.040434 5.263512 6.403769 3.088554 2.532047 1.776937 0.000000 5.264303 4.565710 2.635882 4.764183 2.172974 2.771665 3.427310 3.653149 1.096183 2.158370 3.907249 3.415189 5.861214 3.263454 3.695379 2.453826 4.298520 3.322123 0.000000 3.138443 2.761409 4.633584 6.689226 3.469602 4.743564 2.187299 5.332579 3.903579 3.437948 1.092200 2.169689 2.548528 5.432056 4.869571 5.592518 4.811848 5.559702 4.999258 0.000000 9.116877 5.138202 7.210226 1.023950 4.279943 2.892456 5.252984 2.115259 4.983446 6.345989 6.554559 7.013533 6.461711 7.970799 3.210346 2.730889 2.993378 2.445883 4.716313 7.372209 0.000000 9.097465 4.282639 7.752028 1.023844 4.275266 2.901470 4.839150 2.112627 5.364688 6.650126 6.220757 6.999620 5.416585 8.544834 2.713857 3.255380 2.427121 2.992008 5.426339 6.849766 1.699681 0.000000 5.373924 2.133040 6.515227 5.980908 4.120285 4.795929 2.789754 4.896711 5.121376 5.188694 2.862184 4.212811 1.107299 7.453559 4.649669 5.868762 4.010167 5.379672 6.133590 2.341894 6.875790 5.908577 0.000000 6.775358 2.048976 7.516329 5.581666 4.444743 4.646124 3.334199 4.831494 5.710930 6.113006 3.942953 5.350955 1.099869 8.288655 4.103887 5.700510 4.002985 5.625572 6.614451 3.642051 6.487388 5.211114 1.803870 0.000000 5.370192 2.132811 6.508960 6.446160 4.099478 4.802131 2.775124 5.413340 5.096915 5.164516 2.850515 4.193511 1.107350 7.119949 4.396248 5.762065 4.766260 6.056993 6.112885 2.348257 7.233109 6.246001 1.810265 1.804758 0.000000 3.389741 6.437497 2.137820 8.519439 4.848735 6.112049 5.112079 7.241586 3.749244 2.744247 4.441376 3.226295 7.122344 1.106847 6.646913 6.050112 7.523064 7.033708 4.002514 5.112981 8.613594 9.009020 7.285162 8.132133 6.779990 0.000000 4.752193 6.341334 2.138797 7.512319 4.298484 5.239261 5.048047 6.400333 3.069230 2.723692 4.861699 3.815782 7.340192 1.107691 5.864345 4.886605 6.925079 6.150996 2.846627 5.778779 7.422974 8.060258 7.633781 8.245159 7.175576 1.810665 0.000000 4.446915 7.467516 2.065522 8.746108 5.501553 6.600552 6.081476 7.542075 4.151467 3.326003 5.569153 4.246842 8.328948 1.100437 7.341090 6.339756 7.976984 7.099391 3.995847 6.368325 8.687685 9.394168 8.412936 9.325581 8.165275 1.806436 1.808748 0.000000 C10H14INO2 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 0 0 0 0 0 0 0 0 0 293.0169699999999 AuxInfo=1/0/N:13,14,6,8,9,11,5,12,7,10,1,4,2,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28IOONC3CC3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s4s6;s5;s3s9;s7;s1s10s11;s2;s3;s6;s6;s8;s8;s9;s11;s4;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7635883 0.2136626 0.1750621 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6216 NPrTT= 30949 LenC2= 5807 LenP2D= 19453. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 3.93D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -605.065032085515 -604.685004626946 0.380027458569 -605.056220826578 -0.371216199632 -605.114640128265 -0.058419301687 -605.259622396377 -0.144982268112 -605.270372409661 -0.010750013284 -605.273121670322 -0.002749260660 -605.273211632397 -0.000089962076 -605.273243513751 -0.000031881353 -605.273249966840 -0.000006453090 -605.273251855890 -0.000001889050 -605.273252001926 -0.000000146036 -605.273252034015 -0.000000032089 -605.273252036739 -0.000000002724 -605.273252036786 -0.000000000047 -605.273252036790 -0.000000000004 -605.273252037 16 5.943734559376e+02 -3.108593615046e+03 1.058008910366e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=105746807. IVT= 106597 IEndB= 106597 NGot= 939524096 MDV= 836233705 LenX= 836233705 LenY= 836204703 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523643 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=105648651. 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= 14365 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.99D-15 1.15D-09 XBig12= 4.09D+02 9.20D+00. AX will form 87 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.99D-15 1.15D-09 XBig12= 1.03D+02 1.76D+00. 84 vectors produced by pass 2 Test12= 6.99D-15 1.15D-09 XBig12= 5.57D-01 1.48D-01. 84 vectors produced by pass 3 Test12= 6.99D-15 1.15D-09 XBig12= 3.01D-04 1.49D-03. 51 vectors produced by pass 4 Test12= 6.99D-15 1.15D-09 XBig12= 2.02D-08 1.59D-05. 5 vectors produced by pass 5 Test12= 6.99D-15 1.15D-09 XBig12= 1.52D-12 1.37D-07. 2 vectors produced by pass 6 Test12= 6.99D-15 1.15D-09 XBig12= 6.89D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 397 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.190 1.567 154.303 -6.335 0.479 79.699 374.330 1.572 275.582 -23.793 -5.381 124.914 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1412.900S Wed Nov 1 17:01:59 2017 -18.80146 -18.77682 -13.96854 -9.97179 -9.96403 -9.95852 -9.95363 -9.94249 -9.92113 -9.92001 -9.91550 -9.91278 -9.89502 -0.97641 -0.95317 -0.79659 -0.78734 -0.72093 -0.69109 -0.66045 -0.65113 -0.62861 -0.60373 -0.56187 -0.54970 -0.51798 -0.47388 -0.45960 -0.45524 -0.44362 -0.42165 -0.40761 -0.40207 -0.39522 -0.39342 -0.38001 -0.37440 -0.35981 -0.35137 -0.34278 -0.32730 -0.32127 -0.30803 -0.29027 -0.28648 -0.27757 -0.24998 -0.23304 -0.22005 -0.21673 -0.19448 -0.16935 -0.06474 -0.04734 -0.03385 0.03035 0.03819 0.04000 0.04564 0.05982 0.06764 0.09065 0.09381 0.11047 0.11339 0.12727 0.13325 0.13494 0.14829 0.15690 0.15974 0.16299 0.16494 0.17305 0.17770 0.18666 0.19390 0.20017 0.20443 0.21391 0.22677 0.22915 0.23464 0.25234 0.26258 0.27328 0.28348 0.29534 0.30449 0.30688 0.31107 0.31598 0.33141 0.34180 0.35947 0.36531 0.37821 0.38407 0.39746 0.41190 0.41732 0.42289 0.42774 0.43546 0.44707 0.45994 0.49450 0.49951 0.50562 0.51516 0.53250 0.54052 0.56846 0.59618 0.62246 0.63039 0.64350 0.65584 0.71274 0.73294 0.76160 0.77862 0.80694 0.81355 0.84840 0.85909 0.88656 0.90300 0.91536 0.93433 0.95354 0.96607 0.98064 0.99210 1.01362 1.03049 1.04007 1.05695 1.06452 1.07869 1.09827 1.10472 1.11453 1.13417 1.14025 1.15648 1.19303 1.21672 1.22826 1.31822 1.36184 1.39696 1.50961 1.72825 1.80785 13.26586 22.28663 22.50406 22.51028 22.53403 22.58263 22.59516 22.66712 22.66980 22.70645 22.79180 31.46831 41.54593 41.57108 1-A. Mulliken charges: 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 I O O N C C C C C C C C C C H H H H H H H H H H H H H H 0.092759 -0.267973 -0.288379 -0.544387 0.446736 -0.529617 0.166034 -0.411387 -0.527879 0.481023 -0.280273 -0.582792 -0.538997 -0.516568 0.217740 0.196307 0.240427 0.218942 0.258592 0.259791 0.262847 0.265887 0.225816 0.245453 0.224447 0.231187 0.217377 0.236885 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 N C C C C C C C C C C 0.092759 -0.267973 -0.288379 -0.015653 0.446736 -0.115570 0.166034 0.047982 -0.269287 0.481023 -0.020482 -0.582792 0.156720 0.168881 0.00000 -5.19086951e-01 -3.59559248e-01 1.23846331e+00 2.25189505e+02 1.56667296e+00 1.54302725e+02 -6.33471773e+00 4.79238023e-01 7.96992130e+01 -7.2358 -2.4372 -0.0005 -0.0003 -0.0001 1.0542 27.9404 42.9292 52.8007 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 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|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 27.7925 42.8792 52.6806 70.4815 91.5591 117.1249 128.0518 142.3018 147.3355 190.5220 196.4740 229.2493 263.0289 270.8606 291.0020 309.9758 346.0950 385.8922 441.2007 456.5261 489.6465 548.5923 565.9633 615.2027 664.7573 702.7029 727.2778 759.9201 772.3926 840.1120 886.1534 906.1026 942.8331 979.3176 987.8489 991.1306 1089.1080 1098.1858 1107.8700 1113.1450 1143.5718 1150.7436 1161.7409 1177.1740 1245.1293 1256.8374 1273.4201 1274.8813 1333.1401 1342.6820 1345.3546 1381.1021 1434.5823 1438.3576 1457.0582 1457.9436 1467.1774 1467.5531 1469.3016 1472.4374 1480.7292 1563.1189 1594.9022 1642.7181 2958.7095 2961.0475 2986.2210 3002.2854 3043.9042 3049.1666 3049.8762 3073.3967 3120.1710 3125.2495 3138.9642 3177.7181 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