Gaussian 09 GINC-KIMIK2067 CBGUSER 000292331 EM64L-G09RevD.01 10-Apr-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 202.1445999999999 0 1 AuxInfo=1/0/N:15,13,14,11,12,9,10,6,7,8,5,4,16,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:27OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s4;;s6s8;s7s8;s5;s5;s11;s12;s13s14;s1s2s8;s3;s6;s7;s9;s10;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-814.inp" -scrdir="/scratch/" chk=000292331.chk nprocshared=4 mem=3GB #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 000292331 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 16 27 16 4 5 17 6 7 11 12 9 18 10 19 9 10 16 20 21 13 22 14 23 15 24 15 25 26 1.3853 0.9934 1.2126 1.4013 1.432 1.0198 1.4213 1.4149 1.4095 1.4059 1.3861 1.0868 1.3882 1.0885 1.4096 1.4071 1.464 1.0953 1.0953 1.3952 1.0874 1.3964 1.0894 1.3993 1.0903 1.3982 1.0905 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 4 4 5 3 3 6 3 3 11 4 4 9 4 4 10 9 9 10 6 6 8 7 7 8 5 5 13 5 5 14 11 11 15 12 12 15 13 13 14 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 27 5 17 17 6 7 7 11 12 12 9 18 18 10 19 19 10 16 16 8 20 20 8 21 21 13 22 22 14 23 23 15 24 24 15 25 25 14 26 26 2 8 8 111.8519 125.9698 117.8106 116.174 117.4566 122.6734 119.8526 117.9445 121.4748 120.5096 119.6749 120.4881 119.8342 119.6803 120.5401 119.7585 119.6878 118.5531 121.7583 120.4921 120.4023 119.1055 120.5995 120.2547 119.145 119.2545 120.6919 120.0504 119.246 120.5848 120.161 120.5512 119.5891 119.8593 120.6115 119.4754 119.9117 119.8199 120.059 120.121 118.3468 111.8951 129.758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D56 D57 D58 D59 D60 D61 D62 27 27 5 5 17 17 4 4 17 17 3 3 7 7 3 3 6 6 3 3 12 12 3 3 11 11 4 4 18 18 4 4 19 19 10 10 16 16 9 9 16 16 9 9 10 10 5 5 22 22 5 5 23 23 11 11 24 24 12 12 25 25 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 2 8 6 7 6 7 11 12 11 12 9 18 9 18 10 19 10 19 13 22 13 22 14 23 14 23 8 20 8 20 8 21 8 21 6 20 6 20 7 21 7 21 1 2 1 2 15 24 15 24 15 25 15 25 14 26 14 26 13 26 13 26 0.0735 -179.9573 169.2399 -12.2809 -13.3192 165.16 142.6092 -40.4425 -34.8687 142.0796 179.6941 -0.9127 1.1701 -179.4367 -179.6092 -1.2838 -1.1652 177.1602 177.6678 -2.9858 0.6887 -179.9649 -177.8932 1.063 -1.0224 177.9339 -0.3103 179.564 -179.7074 0.1669 0.3023 179.9718 -178.0364 1.6332 -0.5522 179.5719 179.7417 -0.1342 0.5579 -179.1153 -179.7457 0.5811 -179.5807 0.3841 0.7196 -179.3157 0.0514 179.8106 -179.2993 0.4599 0.6222 -179.8047 -178.3386 1.2345 -0.4482 179.7073 179.7933 -0.0512 0.1067 179.9511 -179.4645 0.38 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 162 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6193 LenP2D= 20882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.62D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00445 0.01243 0.01413 0.01642 0.01751 0.01805 0.01882 0.01886 0.01936 0.02010 0.02026 0.02033 0.02068 0.02081 0.02099 0.02105 0.02117 0.02123 0.02132 0.02144 0.02150 0.02176 0.02846 0.06137 0.15093 0.15927 0.15994 0.15999 0.15999 0.15999 0.16002 0.16020 0.16030 0.16092 0.16171 0.21810 0.21911 0.22003 0.22980 0.23114 0.23365 0.23836 0.24386 0.24714 0.25263 0.26706 0.33166 0.34213 0.34240 0.34766 0.34797 0.34899 0.35015 0.35059 0.35132 0.35643 0.37221 0.39907 0.40398 0.41184 0.41520 0.42608 0.43795 0.43935 0.44380 0.44739 0.45354 0.45811 0.45961 0.46715 0.48000 0.48291 0.49513 0.50954 0.83871 RFO step: Lambda=-1.55569988D-07. 1 2 3 0.00109410 0.00000109 0.00000000 0.00000060 0.00000052 0.00000052 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 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 D56 D57 D58 D59 D60 D61 D62 2.66592 1.87884 2.37839 2.65182 2.68365 1.93142 2.70184 2.69724 2.68868 2.68733 2.64563 2.07340 2.65283 2.06465 2.68716 2.68426 2.78808 2.06912 2.06689 2.66379 2.07342 2.66617 2.06633 2.67322 2.07048 2.67241 2.07078 2.06880 1.88621 2.26236 2.01154 2.00924 2.05936 2.15226 2.07082 2.06128 2.14283 2.07758 2.10724 2.08380 2.09209 2.09794 2.09715 2.08724 2.07439 2.07008 2.13867 2.10398 2.10984 2.06933 2.11186 2.09508 2.07616 2.10268 2.08624 2.09420 2.09350 2.09829 2.09056 2.10259 2.08446 2.09609 2.11124 2.07849 2.09331 2.07858 2.10207 2.10252 2.11048 1.96846 2.20425 0.00324 -3.13815 2.87697 -0.30705 -0.27552 2.82365 2.68637 -0.51463 -0.44434 2.63784 3.11253 -0.04083 0.01134 3.14117 -3.11262 -0.01551 -0.01372 3.08339 3.09112 -0.06312 0.00666 3.13560 -3.10015 -0.00244 -0.01850 3.07922 0.00269 3.13564 -3.12708 0.00587 0.00216 3.12896 -3.09520 0.03161 -0.01429 3.13575 3.13629 0.00315 0.01189 -3.11508 -3.13907 0.01716 -3.13626 0.00555 0.01467 -3.12670 0.01076 -3.14149 -3.11812 0.01281 0.01322 3.13635 -3.08469 0.03844 -0.01616 3.13279 3.13617 0.00193 0.00418 3.13841 -3.11880 0.01543 0.00012 0.00005 -0.00004 0.00003 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00002 0.00007 0.00001 0.00003 0.00001 0.00000 0.00000 0.00017 -0.00001 -0.00002 0.00003 0.00001 0.00003 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00007 -0.00003 0.00001 0.00002 0.00004 -0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00004 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00007 -0.00026 0.00010 0.00013 -0.00002 0.00002 -0.00004 0.00009 -0.00004 0.00009 0.00000 0.00008 0.00004 0.00004 0.00007 0.00038 0.00002 -0.00002 0.00004 0.00001 0.00011 -0.00001 0.00011 0.00003 0.00002 0.00003 0.00002 0.00048 -0.00019 0.00015 0.00004 0.00005 -0.00013 0.00007 -0.00003 0.00002 0.00002 -0.00009 0.00004 0.00006 -0.00001 -0.00002 0.00002 -0.00006 -0.00006 0.00012 0.00008 -0.00009 0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00004 -0.00002 -0.00001 0.00007 -0.00006 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00024 -0.00011 -0.00012 -0.00013 0.00016 -0.00074 -0.00071 -0.00047 -0.00044 0.00031 0.00049 0.00004 0.00021 -0.00013 0.00000 -0.00015 -0.00003 -0.00001 -0.00001 0.00003 0.00002 -0.00003 0.00030 -0.00019 0.00013 -0.00010 0.00004 0.00007 0.00021 0.00018 0.00009 0.00005 -0.00004 0.00008 -0.00002 0.00008 -0.00002 -0.00007 0.00002 -0.00011 -0.00001 -0.00005 0.00004 -0.00002 0.00008 -0.00012 0.00018 -0.00015 0.00015 0.00020 0.00002 -0.00013 -0.00030 0.00005 -0.00014 -0.00009 -0.00028 -0.00008 -0.00011 0.00010 0.00007 -0.00004 -0.00001 0.00014 0.00017 0.00016 0.00012 0.00008 0.00003 -0.00010 0.00000 -0.00011 0.00008 -0.00006 0.00004 0.00009 0.00002 0.00001 -0.00001 -0.00007 -0.00008 0.00020 -0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00002 0.00005 -0.00008 0.00004 0.00015 -0.00007 -0.00009 0.00007 -0.00001 -0.00005 0.00006 -0.00004 -0.00002 0.00008 -0.00009 0.00002 0.00007 -0.00013 0.00006 -0.00005 0.00002 0.00002 -0.00007 0.00000 0.00006 0.00004 -0.00013 0.00009 0.00004 -0.00004 0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00003 0.00006 0.00001 -0.00005 0.00004 -0.00010 0.00004 0.00007 0.00002 0.00000 -0.00148 -0.00163 -0.00033 -0.00048 0.00093 0.00116 -0.00022 0.00001 -0.00017 -0.00037 -0.00002 -0.00023 0.00014 0.00033 0.00000 0.00018 0.00007 -0.00024 -0.00015 -0.00046 -0.00013 0.00001 0.00010 0.00024 -0.00002 -0.00007 0.00019 0.00014 0.00007 0.00001 -0.00011 -0.00017 0.00009 0.00013 0.00008 0.00012 -0.00011 -0.00005 -0.00011 -0.00004 0.00002 -0.00001 0.00001 -0.00002 0.00004 0.00009 0.00035 0.00041 0.00006 0.00016 -0.00008 0.00002 0.00012 0.00006 0.00006 0.00000 -0.00017 -0.00011 -0.00027 -0.00022 0.00020 0.00006 -0.00018 0.00013 0.00003 -0.00002 -0.00009 0.00004 0.00003 0.00000 0.00018 0.00002 0.00009 0.00002 -0.00003 0.00000 0.00058 -0.00002 -0.00004 0.00004 0.00003 0.00010 0.00002 0.00008 0.00001 0.00002 0.00001 0.00003 0.00050 -0.00014 0.00007 0.00008 0.00021 -0.00020 -0.00002 0.00003 0.00001 -0.00002 -0.00003 0.00000 0.00004 0.00007 -0.00011 0.00004 0.00001 -0.00020 0.00019 0.00004 -0.00007 0.00003 -0.00006 0.00003 0.00003 0.00003 -0.00010 0.00007 0.00003 0.00003 -0.00005 -0.00001 0.00004 -0.00004 -0.00002 -0.00005 0.00007 -0.00001 -0.00005 0.00005 0.00014 -0.00008 -0.00006 -0.00011 0.00015 -0.00222 -0.00234 -0.00080 -0.00092 0.00124 0.00164 -0.00018 0.00022 -0.00030 -0.00038 -0.00018 -0.00026 0.00014 0.00032 0.00003 0.00021 0.00005 0.00006 -0.00034 -0.00033 -0.00024 0.00005 0.00017 0.00045 0.00016 0.00002 0.00024 0.00010 0.00015 -0.00001 -0.00003 -0.00019 0.00002 0.00015 -0.00002 0.00011 -0.00017 -0.00001 -0.00013 0.00003 -0.00010 0.00017 -0.00014 0.00013 0.00023 0.00012 0.00022 0.00011 0.00011 0.00003 -0.00018 -0.00026 0.00004 -0.00005 0.00016 0.00007 -0.00021 -0.00012 -0.00013 -0.00004 2.66612 1.87890 2.37821 2.65195 2.68368 1.93139 2.70174 2.69728 2.68871 2.68733 2.64582 2.07342 2.65292 2.06468 2.68713 2.68425 2.78866 2.06911 2.06685 2.66383 2.07345 2.66627 2.06636 2.67330 2.07049 2.67243 2.07079 2.06884 1.88671 2.26222 2.01161 2.00932 2.05956 2.15206 2.07080 2.06131 2.14284 2.07755 2.10720 2.08379 2.09213 2.09801 2.09704 2.08728 2.07440 2.06989 2.13886 2.10402 2.10977 2.06937 2.11179 2.09511 2.07619 2.10270 2.08615 2.09427 2.09353 2.09831 2.09052 2.10258 2.08450 2.09605 2.11123 2.07844 2.09337 2.07857 2.10202 2.10257 2.11061 1.96839 2.20419 0.00313 -3.13800 2.87474 -0.30939 -0.27632 2.82273 2.68762 -0.51299 -0.44452 2.63806 3.11223 -0.04120 0.01116 3.14091 -3.11248 -0.01519 -0.01369 3.08359 3.09117 -0.06306 0.00632 3.13528 -3.10039 -0.00239 -0.01833 3.07967 0.00285 3.13566 -3.12684 0.00597 0.00231 3.12895 -3.09522 0.03142 -0.01427 3.13590 3.13627 0.00326 0.01172 -3.11508 -3.13920 0.01719 -3.13636 0.00573 0.01453 -3.12657 0.01100 -3.14137 -3.11790 0.01291 0.01332 3.13638 -3.08487 0.03819 -0.01612 3.13275 3.13633 0.00200 0.00397 3.13829 -3.11893 0.01539 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000025 0.004195 0.001094 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.153886e-07 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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 16 27 16 4 5 17 6 7 11 12 9 18 10 19 9 10 16 20 21 13 22 14 23 15 24 15 25 26 1.4107 0.9942 1.2586 1.4033 1.4201 1.0221 1.4298 1.4273 1.4228 1.4221 1.4 1.0972 1.4038 1.0926 1.422 1.4204 1.4754 1.0949 1.0938 1.4096 1.0972 1.4109 1.0935 1.4146 1.0956 1.4142 1.0958 1.0948 -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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 4 4 5 3 3 6 3 3 11 4 4 9 4 4 10 9 9 10 6 6 8 7 7 8 5 5 13 5 5 14 11 11 15 12 12 15 13 13 14 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 27 5 17 17 6 7 7 11 12 12 9 18 18 10 19 19 10 16 16 8 20 20 8 21 21 13 22 22 14 23 23 15 24 24 15 25 25 14 26 26 2 8 8 108.0719 129.6239 115.2526 115.1209 117.9924 123.3153 118.649 118.1027 122.7752 119.0364 120.7357 119.3927 119.8682 120.2032 120.1579 119.5902 118.8539 118.607 122.537 120.5493 120.885 118.5639 121.0004 120.0392 118.9551 120.4745 119.5328 119.9887 119.9489 120.223 119.7805 120.4694 119.4308 120.0969 120.9653 119.0887 119.9375 119.0936 120.4397 120.4654 120.9215 112.7846 126.294 -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|-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 D55 D56 D57 D58 D59 D60 D61 27 27 5 5 17 17 4 4 17 17 3 3 7 7 3 3 6 6 3 3 12 12 3 3 11 11 4 4 18 18 4 4 19 19 10 10 16 16 9 9 16 16 9 9 10 10 5 5 22 22 5 5 23 23 11 11 24 24 12 12 25 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 16 16 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 2 8 6 7 6 7 11 12 11 12 9 18 9 18 10 19 10 19 13 22 13 22 14 23 14 23 8 20 8 20 8 21 8 21 6 20 6 20 7 21 7 21 1 2 1 2 15 24 15 24 15 25 15 25 14 26 14 26 13 26 13 0.1854 -179.8028 164.8381 -17.5928 -15.7859 161.7831 153.9178 -29.4862 -25.4588 151.1372 178.3349 -2.3392 0.6496 179.9756 -178.3398 -0.8889 -0.7859 176.6651 177.1082 -3.6165 0.3816 179.6569 -177.6255 -0.1396 -1.0598 176.426 0.1543 179.6588 -179.1684 0.336 0.1238 179.2764 -177.3416 1.811 -0.8187 179.6655 179.6963 0.1805 0.681 -178.4807 -179.8553 0.983 -179.6943 0.3182 0.8407 -179.1467 0.6167 -179.9941 -178.6554 0.7338 0.7572 179.6997 -176.7399 2.2026 -0.9258 179.4958 179.6891 0.1107 0.2394 179.8177 -178.6942 -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|-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 0 202.1445999999999 AuxInfo=1/0/N:15,13,14,11,12,9,10,6,7,8,5,4,16,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:27OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s4;;s6s8;s7s8;s5;s5;s11;s12;s13s14;s1s2s8;s3;s6;s7;s9;s10;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.232651 0.000000 6.352671 6.485392 0.000000 4.974183 5.115959 1.401300 0.000000 7.118214 7.590320 1.431989 2.524178 0.000000 4.788066 4.312986 2.412582 1.421347 3.768665 0.000000 4.110765 4.846802 2.471058 1.414861 3.016861 2.454404 0.000000 2.361121 2.425722 4.205412 2.805122 5.206624 2.427156 2.428105 0.000000 3.662461 2.929239 3.684337 2.427399 4.940801 1.386107 2.812058 1.409594 0.000000 2.722662 3.662174 3.723391 2.423654 4.399905 2.809991 1.388217 1.407091 2.435475 0.000000 8.320329 8.765874 2.434952 3.685254 1.409502 4.817805 4.225159 6.401176 6.059135 5.604432 0.000000 6.999336 7.756643 2.475775 3.096585 1.405901 4.410386 3.100501 5.374986 5.378175 4.378478 2.444447 0.000000 9.261225 9.916266 3.713440 4.884963 2.419752 6.109868 5.187872 7.508888 7.303655 6.559389 1.395169 2.805101 0.000000 8.105030 9.044406 3.740561 4.461594 2.417583 5.797584 4.328554 6.663275 6.754903 5.557027 2.803785 1.396385 2.420479 0.000000 9.169239 10.044994 4.226281 5.203319 2.795356 6.526346 5.234655 7.626483 7.607404 6.543367 2.426765 2.427590 1.399288 1.398184 0.000000 1.385339 1.212586 5.668402 4.268714 6.652234 3.750060 3.777695 1.463952 2.470381 2.508282 7.849122 6.733646 8.931270 7.977177 8.992145 0.000000 7.009052 6.856448 1.019793 2.082559 2.092575 2.569723 3.359050 4.742455 3.946944 4.497745 2.642256 3.293864 3.999471 4.454029 4.739739 6.175685 0.000000 5.757807 4.983182 2.636828 2.183755 4.056590 1.086792 3.442046 3.410967 2.145055 3.896782 4.928661 4.879308 6.275616 6.238617 6.838348 4.614676 2.361431 0.000000 4.739513 5.786428 2.735314 2.179899 2.731701 3.444642 1.088541 3.412093 3.900139 2.147593 3.845943 2.548157 4.576572 3.563948 4.464874 4.653552 3.725187 4.348915 0.000000 4.021609 2.632961 4.568797 3.426646 5.897172 2.158154 3.907193 2.165330 1.095307 3.422778 6.964421 6.389144 8.251953 7.777643 8.612235 2.662497 4.656012 2.481079 4.995184 0.000000 2.354623 3.938375 4.623576 3.421255 5.080238 3.905071 2.158449 2.163478 3.423391 1.095263 6.250968 4.851064 7.055158 5.860659 6.889361 2.726336 5.469185 4.991840 2.480499 4.318613 0.000000 8.651471 8.899150 2.656779 3.922493 2.175754 4.842787 4.663826 6.626374 6.126363 5.988265 1.087437 3.432225 2.156034 3.891193 3.410888 8.067667 2.502038 4.785936 4.453097 6.938582 6.718672 0.000000 6.259160 7.054268 2.722765 2.888922 2.173041 4.098533 2.692014 4.753394 4.875615 3.781459 3.433736 1.089448 3.894282 2.159971 3.413829 6.032805 3.617129 4.691371 2.289951 5.878041 4.215978 4.336753 0.000000 10.215462 10.838188 4.586248 5.803760 3.408748 6.968529 6.157107 8.447181 8.192763 7.521644 2.153465 3.895378 1.090284 3.408135 2.160058 9.871190 4.718658 7.051182 5.552286 9.109802 8.015733 2.478093 4.984518 0.000000 8.284892 9.383414 4.624607 5.161263 3.405637 6.475556 4.833666 7.073254 7.306524 5.913716 3.894224 2.153474 3.408811 1.090451 2.159764 8.290801 5.393718 6.991223 4.021358 8.333407 6.067506 4.981634 2.480408 4.308565 0.000000 10.063177 11.043154 5.314125 6.273005 3.883268 7.606850 6.223587 8.628766 8.666657 7.493187 3.410762 3.411982 2.160230 2.159896 1.087918 9.965224 5.808132 7.923834 5.384784 9.680925 7.751570 4.306433 4.309991 2.487041 2.487912 0.000000 0.993391 2.335349 7.322831 5.935766 8.109813 5.651052 5.103810 3.239556 4.435110 3.715631 9.311038 7.976478 10.252125 9.067323 10.146238 1.982535 7.950398 6.570380 5.720684 4.611333 3.298573 9.627199 7.211944 11.203736 9.209074 11.027340 0.000000 1.7358894 0.2147626 0.1969697 -9.95863 -9.91424 -9.91381 -9.91366 -9.91291 -9.91244 -9.91208 -9.91146 -9.91014 -9.90836 -9.90640 -1.01737 -0.92805 -0.88347 -0.79613 -0.77879 -0.70881 -0.69445 -0.68865 -0.67186 -0.60453 -0.57914 -0.55773 -0.55557 -0.52962 -0.49455 -0.49029 -0.47302 -0.44318 -0.41886 -0.41161 -0.40266 -0.39728 -0.39604 -0.39169 -0.38701 -0.38217 -0.35910 -0.35283 -0.33803 -0.32617 -0.32569 -0.31642 -0.30563 -0.28831 -0.26249 -0.24038 -0.23968 -0.23717 -0.22080 -0.18210 -0.07208 -0.04757 -0.04215 -0.03517 0.02476 0.05166 0.05270 0.08790 0.09405 0.09716 0.11735 0.12588 0.13334 0.14100 0.14476 0.15702 0.15894 0.16238 0.17187 0.18109 0.20141 0.20404 0.20975 0.21780 0.22495 0.23955 0.25456 0.26533 0.27064 0.28038 0.28399 0.29130 0.29761 0.31170 0.31555 0.32594 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92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78814 -18.74684 -14.03795 -10.01929 -9.96399 -9.95863 -9.91424 -9.91381 -9.91366 -9.91291 -9.91244 -9.91208 -9.91146 -9.91014 -9.90836 -9.90640 -1.01737 -0.92805 -0.88347 -0.79613 -0.77879 -0.70881 -0.69445 -0.68865 -0.67186 -0.60453 -0.57914 -0.55773 -0.55557 -0.52962 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6.834305 1.022062 2.058527 2.072135 2.550346 3.354581 4.751359 3.938987 4.499018 2.589590 3.332966 3.974572 4.490809 4.759572 6.192446 0.000000 5.832565 4.974114 2.642473 2.188117 4.034972 1.097196 3.451625 3.443769 2.166524 3.916551 4.886208 4.912091 6.248227 6.268766 6.850919 4.657264 2.334779 0.000000 4.820013 5.847219 2.756445 2.190390 2.859516 3.452231 1.092568 3.442570 3.921759 2.163131 4.075020 2.632406 4.863931 3.735933 4.732561 4.700000 3.731922 4.361729 0.000000 4.059854 2.580134 4.602129 3.457422 5.940097 2.175465 3.924820 2.170213 1.094934 3.433289 7.019920 6.475251 8.336997 7.885418 8.727339 2.672834 4.648084 2.508501 5.016408 0.000000 2.421212 4.016308 4.653993 3.446667 5.201122 3.912953 2.168926 2.172151 3.435040 1.093750 6.471483 4.959881 7.347956 6.058977 7.176336 2.758499 5.467849 5.010146 2.491025 4.329717 0.000000 8.900099 9.005977 2.650298 3.982928 2.183389 4.854574 4.834855 6.772856 6.188468 6.174357 1.097207 3.445872 2.176466 3.914306 3.444400 8.232626 2.403726 4.711401 4.678446 6.968885 6.937359 0.000000 6.371275 7.168083 2.752569 2.914820 2.187097 4.162701 2.686075 4.830986 4.961650 3.811219 3.446460 1.093456 3.920442 2.172256 3.443844 6.129693 3.688631 4.762353 2.231893 5.974982 4.226903 4.355202 0.000000 10.574119 11.037170 4.605813 5.902376 3.446902 7.016503 6.397058 8.667553 8.306634 7.794311 2.169164 3.923684 1.095649 3.435075 2.180830 10.124039 4.674526 7.001923 5.867532 9.186402 8.346234 2.496440 5.015953 0.000000 8.527514 9.578944 4.656665 5.226718 3.440416 6.548348 4.949134 7.231734 7.425542 6.067659 3.912892 2.166710 3.434143 1.095809 2.178862 8.480998 5.444184 7.034686 4.148958 8.448316 6.242738 5.010058 2.486998 4.345227 0.000000 10.428590 11.291225 5.361681 6.386080 3.943308 7.693924 6.451551 8.865054 8.817318 7.762478 3.444480 3.449795 2.183763 2.183650 1.094763 10.239223 5.833823 7.939678 5.670940 9.807587 8.073512 4.349394 4.346051 2.518682 2.516162 0.000000 0.994240 2.369733 7.401536 6.009415 8.273789 5.679725 5.180236 3.249870 4.441784 3.776666 9.558057 8.160884 10.579574 9.338364 10.488470 1.961867 7.977427 6.600898 5.811283 4.591702 3.387745 9.859181 7.334975 11.564499 9.477269 11.412907 0.000000 1.7937829 0.2053304 0.1884039 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6160 LenP2D= 20691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.07D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -705.998927812753 -706.012847208704 -0.013919395951 -706.190314608711 -0.177467400008 -706.167677296595 0.022637312117 -706.277696065974 -0.110018769379 -706.286197865408 -0.008501799434 -706.286886707521 -0.000688842113 -706.287227034478 -0.000340326957 -706.287239448401 -0.000012413924 -706.287258290452 -0.000018842051 -706.287258228070 0.000000062382 -706.287258576613 -0.000000348543 -706.287258670330 -0.000000093718 -706.287258696546 -0.000000026216 -706.287258699242 -0.000000002696 -706.287258699279 -0.000000000037 -706.287258699270 0.000000000009 -706.287258699322 -0.000000000052 -706.287258699 18 7.034553864315e+02 -3.572647841180e+03 1.199908723838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.61382964e+00 1.02824306e-01 -8.34187902e-02 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.006509879 -0.030352855 -0.008268272 -0.050377996 0.050656131 0.015762131 0.005313266 -0.009629051 -0.000931017 0.010506422 0.012237998 0.002995515 -0.014035022 0.016590725 -0.001061497 0.002658783 -0.001598896 -0.000246843 0.006475631 -0.002846837 -0.001279064 -0.006415418 0.001783816 0.001190041 -0.009598762 0.006561573 0.001296950 -0.003970495 -0.010588043 -0.002747635 -0.001109829 0.001662170 0.000372088 -0.005078179 -0.003326515 0.002959910 0.010136637 0.004081188 -0.004612409 -0.000469406 -0.009607248 0.004908010 0.010252976 -0.005802563 -0.000970410 0.032584361 -0.032138144 -0.009899389 -0.001532878 0.000889361 -0.000787610 0.003026959 0.005661737 0.001725702 0.001892531 -0.000961209 -0.000769755 -0.000839550 -0.000879924 -0.000184519 -0.000104138 0.001706518 0.000084462 -0.002063171 0.004835281 -0.002750674 -0.002037975 0.000136760 0.001935747 0.002991187 0.001239997 -0.001908708 0.000195171 -0.002926725 0.002056018 0.004202170 -0.002603872 -0.000154272 0.000886847 0.005218627 0.001285500 0.050656131 0.011357963 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -706.295579251470 -706.295607856578 -0.000028605108 -706.295602312580 0.000005543998 -706.295608554732 -0.000006242152 -706.295608754769 -0.000000200037 -706.295608776961 -0.000000022193 -706.295608779945 -0.000000002983 -706.295608780026 -0.000000000081 -706.295608780058 -0.000000000033 -706.295608780062 -0.000000000004 -706.295608780 10 7.027897815044e+02 -3.547392134694e+03 1.187604661887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799556 -18.752779 -14.045116 -10.026265 -9.969913 -9.963844 -9.920527 -9.918412 -9.918068 -9.917554 -9.916989 -9.916973 -9.916573 -9.914426 -9.913606 -9.910916 -1.002799 -0.921576 -0.887991 -0.791889 -0.773925 -0.709480 -0.691441 -0.685094 -0.669959 -0.605377 -0.579270 -0.557511 -0.554414 -0.528662 -0.494162 -0.489509 -0.471246 -0.445256 -0.417871 -0.411005 -0.403419 -0.397477 -0.390946 -0.388934 -0.385130 -0.383504 -0.363011 -0.356347 -0.334344 -0.330386 -0.327143 -0.314125 -0.308365 -0.290999 -0.264686 -0.239983 -0.238417 -0.236548 -0.224062 -0.183807 -0.081532 -0.049125 -0.047248 -0.037358 0.013740 0.047289 0.048650 0.085489 0.091074 0.092288 0.107631 0.123677 0.130395 0.137479 0.140234 0.149531 0.153246 0.160696 0.161046 0.172154 0.186687 0.198101 0.207503 0.215503 0.220310 0.234362 0.254545 0.263523 0.267862 0.274473 0.278279 0.285707 0.290673 0.311774 0.314054 0.324941 0.327492 0.334133 0.338030 0.341887 0.353513 0.363404 0.367420 0.373693 0.376579 0.383353 0.387965 0.388778 0.397643 0.403977 0.413879 0.420844 0.424298 0.428326 0.433191 0.440636 0.449943 0.466104 0.476612 0.485866 0.490397 0.510033 0.528486 0.552627 0.584924 0.587260 0.602429 0.612242 0.615909 0.623621 0.635178 0.646202 0.651894 0.656487 0.672945 0.690089 0.700763 0.714968 0.799141 0.813276 0.830788 0.840756 0.845052 0.882550 0.898777 0.913547 0.922469 0.939641 0.947094 0.958188 0.961873 0.978756 0.991530 1.021163 1.045816 1.086072 1.091745 1.121057 1.134448 1.164722 1.199610 1.246999 1.277859 1.304369 1.363449 1.470147 1.474624 1.508105 1.584738 1.729548 22.253731 22.306242 22.475580 22.526272 22.544117 22.564521 22.567971 22.623604 22.646382 22.660037 22.716698 22.761514 22.771454 31.525582 41.469451 41.554768 29.116389 29.117364 22.045267 15.956967 15.957294 15.957343 15.953867 15.954482 15.954678 15.955953 15.954549 15.955072 15.956067 15.954768 15.954346 15.956222 2.501022 2.845203 1.861036 1.525457 1.554775 1.677938 1.586154 1.628543 1.705471 1.729856 1.401210 1.721434 1.507846 1.559751 1.201016 1.408874 1.513866 1.435436 1.586056 1.326487 1.823758 1.433534 1.431754 1.401251 1.480361 1.254349 1.276712 1.645466 1.040922 2.086761 1.424065 1.353192 1.522816 1.317019 2.320143 1.232817 1.207991 1.148559 2.455665 1.559697 1.806678 1.372009 1.387477 1.610974 1.941082 1.517182 1.380712 1.287783 1.371965 1.557996 1.813872 1.188342 1.212400 1.347396 1.285868 2.126337 1.724043 1.589815 1.485714 1.814467 1.884605 1.369755 1.024897 1.290285 1.185561 1.359513 1.220343 1.294775 1.412191 1.660088 1.576425 1.845777 1.322101 1.527884 1.444042 1.410252 1.524250 1.518480 1.614965 1.664015 1.611346 1.865474 1.676248 1.779134 1.591706 1.579278 1.930077 1.973767 1.852129 1.738187 1.847061 2.153738 1.944179 1.943650 1.818227 1.926842 1.728311 2.387444 2.015772 2.005524 1.744750 1.734705 2.762313 2.160083 2.369340 2.145145 2.172659 3.321976 2.814975 2.322189 2.654741 2.326549 2.224908 1.971544 2.487455 2.436369 2.767822 2.493403 2.627177 2.835705 2.861855 2.581330 2.897625 2.653059 2.806966 2.802194 2.837658 2.937949 2.872527 2.857281 2.937325 2.816902 2.808034 3.028894 3.063825 2.894772 2.765977 2.672622 2.804221 2.582383 2.602132 2.659724 2.715100 2.692554 2.760068 3.064173 3.059311 3.751355 4.834513 5.192242 57.410707 57.409975 57.407148 57.408003 57.405678 57.406698 57.402837 57.391917 57.390598 57.395834 57.399308 57.381261 57.382038 80.070071 105.853833 105.841371 7.027897815044D+02 PT1386.600S 2018-04-10T04:17:41.000+02:00 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 O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.458211 -0.238875 -0.522532 0.478621 0.455027 -0.449311 -0.377158 0.253268 -0.351543 -0.336462 -0.450151 -0.395682 -0.196735 -0.218960 -0.255694 0.101963 0.301052 0.234429 0.276442 0.266538 0.276722 0.245577 0.281465 0.231867 0.233676 0.235369 0.379300 0.00000 -9.96384 -9.92053 -9.91841 -9.91807 -9.91755 -9.91699 -9.91697 -9.91657 -9.91443 -9.91361 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52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13236 0.85939 0.95196 0.89378 1.09107 1.08774 1.26566 0.31657 0.33302 0.51675 1.13253 0.85917 0.97433 0.85715 1.15321 1.18538 1.03644 0.30566 0.37888 0.38226 1.15905 0.83121 0.81222 0.76586 0.95557 0.97811 1.19974 0.11890 0.19279 0.49610 1.17443 0.81411 0.76970 0.31455 0.83508 0.93652 0.78812 -0.07705 -0.17907 0.15085 1.17440 0.81414 0.76564 0.31548 0.84221 0.89193 0.83455 -0.07883 -0.09327 0.07603 1.17432 0.81411 0.74504 0.55507 0.91447 0.91311 0.80673 0.08934 0.17010 0.25614 1.17431 0.81410 0.74731 0.53373 0.93529 0.90106 0.80115 0.11550 0.10012 0.24978 1.17429 0.81403 0.75088 0.43354 0.88263 0.91405 0.83437 -0.09589 -0.18562 0.21799 1.17441 0.81401 0.75603 0.55785 0.94002 0.92000 0.74155 0.10966 0.11340 0.21224 1.17441 0.81398 0.75429 0.57929 0.91812 0.94108 0.74205 0.01622 0.17629 0.21735 1.17435 0.81412 0.74806 0.54948 0.90557 0.90391 0.81571 0.07847 0.22304 0.22887 1.17434 0.81411 0.75059 0.53416 0.93367 0.88376 0.81087 0.14549 0.11398 0.22115 1.17443 0.81416 0.75769 0.51443 0.92111 0.88732 0.79231 0.09104 0.03805 0.20501 1.17443 0.81414 0.75650 0.52816 0.90346 0.90255 0.79466 -0.03588 0.17136 0.20756 1.17440 0.81420 0.75327 0.52955 0.92350 0.88413 0.80153 0.12419 0.06360 0.18877 1.17464 0.81387 0.80555 0.23705 0.92947 0.77864 0.73280 0.14101 0.10812 0.17900 0.49734 0.20047 0.51471 0.25755 0.51483 0.21639 0.51054 0.21966 0.51178 0.21648 0.51497 0.25409 0.51519 0.21599 0.51578 0.25596 0.51575 0.25584 0.51538 0.25278 0.47361 0.14577 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 O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.448282 -0.265026 -0.509549 0.472768 0.457722 -0.438420 -0.372351 0.259733 -0.339170 -0.333078 -0.441582 -0.382119 -0.195553 -0.216948 -0.257151 0.099865 0.302187 0.227735 0.268781 0.269804 0.271732 0.230943 0.268823 0.228255 0.228418 0.231840 0.380622 0.00000 1.52330179e+00 9.14022480e-02 -1.32095791e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8718 0.2323 -0.3358 3.8933 -96.7955 -80.5532 -96.9607 9.1504 0.3524 -2.1781 -5.3591 10.8832 -5.5242 9.1504 0.3524 -2.1781 91.7221 17.2908 2.5909 2.2788 -65.9365 -26.9999 -8.2719 -0.6165 4.3764 -15.2982 -6011.6882 -683.8445 -197.2901 388.8475 23.5250 16.4796 4.6218 -1.5162 6.3360 -1024.2161 -1108.3175 -156.9753 -42.8696 4.3465 8.1289 0 -706.2956088 3.512E-9 3.663E-5 -3.9843278,8.0914261,-4.1070983,6.8030976,0.2620311,-1.6193599 C01 [X(C13H11N1O2)] 1.5233018 0.0914022 -0.1320958 @ -0.000018920 -0.000062392 -0.000026868 0.000024986 -0.000024121 -0.000025290 0.000025663 0.000007199 -0.000059869 -0.000026893 0.000070836 0.000045892 0.000009199 0.000031786 0.000030173 0.000070047 -0.000027736 0.000002492 0.000002732 -0.000004880 -0.000027467 0.000169310 0.000024270 -0.000018592 -0.000086508 -0.000019023 -0.000010433 -0.000024773 -0.000026233 0.000005498 -0.000004571 -0.000018512 -0.000002021 -0.000009021 0.000009321 0.000007273 0.000023063 0.000013651 -0.000000062 0.000015661 -0.000038844 -0.000001065 -0.000005249 -0.000008087 0.000001644 -0.000130778 0.000101027 0.000077234 -0.000006406 -0.000003985 0.000002377 0.000007491 0.000010236 0.000010653 0.000013740 -0.000000702 0.000008525 0.000010361 -0.000002394 -0.000000095 0.000006364 0.000015207 -0.000000697 -0.000017291 0.000004507 -0.000011392 -0.000013022 -0.000004862 -0.000003141 0.000004593 -0.000002602 0.000001304 -0.000006194 -0.000001902 0.000002072 0.000013792 -0.000000772 0.000000559 -0.000047375 -0.000040993 -0.000008702 202.1445999999999 AuxInfo=1/0/N:15,13,14,11,12,9,10,6,7,8,5,4,16,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:27OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s4;;s6s8;s7s8;s5;s5;s11;s12;s13s14;s1s2s8;s3;s6;s7;s9;s10;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000292331 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:15,13,14,11,12,9,10,6,7,8,5,4,16,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:27OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s4;;s6s8;s7s8;s5;s5;s11;s12;s13s14;s1s2s8;s3;s6;s7;s9;s10;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1372.inp" -scrdir="/scratch/" chk=000292331-Freq.chk nprocshared=4 mem=3GB #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 000292331 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000160 0.000037 0.010981 0.003537 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.860707e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 950.7020865812 182 428 182 56 56 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 27 27 27 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 0 202.1445999999999 AuxInfo=1/0/N:15,13,14,11,12,9,10,6,7,8,5,4,16,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:27OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s4;;s6s8;s7s8;s5;s5;s11;s12;s13s14;s1s2s8;s3;s6;s7;s9;s10;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323581 0.000000 6.450667 6.520889 0.000000 5.068887 5.155501 1.403283 0.000000 7.290537 7.679464 1.420126 2.554958 0.000000 4.854504 4.309636 2.428325 1.429751 3.786382 0.000000 4.191405 4.896833 2.491311 1.427316 3.114147 2.457280 0.000000 2.403973 2.441135 4.255357 2.853495 5.307056 2.450678 2.458134 0.000000 3.715039 2.910656 3.718368 2.459722 4.996037 1.400009 2.830045 1.421984 0.000000 2.787674 3.714662 3.758487 2.454368 4.509699 2.819372 1.403818 1.420447 2.447280 0.000000 8.576378 8.898556 2.438166 3.753945 1.422790 4.848756 4.399623 6.558838 6.140755 5.795014 0.000000 7.177876 7.888288 2.495110 3.140789 1.422076 4.464359 3.180265 5.491094 5.467228 4.483722 2.451677 0.000000 9.586958 10.106547 3.736621 4.980076 2.458790 6.164756 5.407572 7.714402 7.418741 6.806394 1.409619 2.828065 0.000000 8.360762 9.231567 3.770845 4.534603 2.452782 5.867417 4.470675 6.830768 6.872679 5.731360 2.817169 1.410875 2.438537 0.000000 9.498745 10.264893 4.267031 5.306432 2.848549 6.604975 5.445456 7.841284 7.744603 6.787627 2.451617 2.458380 1.414608 1.414178 0.000000 1.410744 1.258591 5.729439 4.328368 6.768889 3.784219 3.822876 1.475389 2.491552 2.539444 8.027097 6.870209 9.165360 8.172890 9.238807 0.000000 7.064898 6.834305 1.022062 2.058528 2.072135 2.550346 3.354581 4.751359 3.938987 4.499018 2.589590 3.332966 3.974572 4.490809 4.759571 6.192446 0.000000 5.832565 4.974114 2.642472 2.188117 4.034972 1.097196 3.451625 3.443769 2.166524 3.916551 4.886207 4.912091 6.248227 6.268765 6.850918 4.657264 2.334779 0.000000 4.820013 5.847218 2.756445 2.190390 2.859517 3.452232 1.092567 3.442570 3.921759 2.163130 4.075020 2.632407 4.863931 3.735934 4.732561 4.700000 3.731922 4.361728 0.000000 4.059854 2.580133 4.602129 3.457422 5.940097 2.175465 3.924820 2.170212 1.094933 3.433288 7.019920 6.475251 8.336997 7.885418 8.727338 2.672833 4.648085 2.508501 5.016408 0.000000 2.421212 4.016308 4.653994 3.446667 5.201123 3.912953 2.168926 2.172151 3.435040 1.093751 6.471483 4.959881 7.347956 6.058977 7.176336 2.758499 5.467850 5.010146 2.491025 4.329717 0.000000 8.900099 9.005977 2.650298 3.982928 2.183389 4.854574 4.834855 6.772856 6.188467 6.174357 1.097206 3.445872 2.176466 3.914306 3.444400 8.232625 2.403726 4.711400 4.678446 6.968885 6.937358 0.000000 6.371276 7.168083 2.752568 2.914820 2.187096 4.162701 2.686075 4.830987 4.961651 3.811219 3.446460 1.093456 3.920441 2.172256 3.443843 6.129693 3.688631 4.762353 2.231894 5.974982 4.226904 4.355202 0.000000 10.574120 11.037170 4.605813 5.902377 3.446902 7.016503 6.397059 8.667554 8.306635 7.794311 2.169164 3.923684 1.095649 3.435075 2.180830 10.124039 4.674526 7.001923 5.867532 9.186403 8.346235 2.496440 5.015952 0.000000 8.527514 9.578944 4.656664 5.226718 3.440416 6.548348 4.949133 7.231734 7.425542 6.067659 3.912892 2.166709 3.434143 1.095809 2.178862 8.480998 5.444183 7.034685 4.148958 8.448316 6.242738 5.010058 2.486997 4.345227 0.000000 10.428591 11.291225 5.361681 6.386081 3.943308 7.693925 6.451551 8.865054 8.817318 7.762479 3.444480 3.449795 2.183763 2.183650 1.094764 10.239223 5.833823 7.939678 5.670941 9.807587 8.073513 4.349394 4.346051 2.518681 2.516163 0.000000 0.994240 2.369733 7.401536 6.009415 8.273789 5.679725 5.180236 3.249870 4.441783 3.776666 9.558057 8.160883 10.579574 9.338364 10.488469 1.961867 7.977427 6.600898 5.811282 4.591702 3.387745 9.859181 7.334976 11.564500 9.477268 11.412908 0.000000 C13H11NO2 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 0 202.1445999999999 AuxInfo=1/0/N:15,13,14,11,12,9,10,6,7,8,5,4,16,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:27OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s4;;s6s8;s7s8;s5;s5;s11;s12;s13s14;s1s2s8;s3;s6;s7;s9;s10;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7937830 0.2053304 0.1884039 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= 7021 NPrTT= 36415 LenC2= 6160 LenP2D= 20691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.07D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -706.013312469323 -706.102930994965 -0.089618525642 -706.152831118077 -0.049900123112 -705.708775608668 0.444055509409 -706.259367501263 -0.550591892595 -706.289779697280 -0.030412196017 -706.295107359077 -0.005327661796 -706.295474790914 -0.000367431838 -706.295504221688 -0.000029430774 -706.295509299204 -0.000005077516 -706.295607814470 -0.000098515266 -706.295607957111 -0.000000142641 -706.295608016952 -0.000000059841 -706.295608155317 -0.000000138365 -706.295608184539 -0.000000029222 -706.295608185195 -0.000000000656 -706.295608185315 -0.000000000120 -706.295608185325 -0.000000000010 -706.295608185338 -0.000000000013 -706.295608185 19 7.027897948143e+02 -3.547392194646e+03 1.187604705066e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 402653184 MDV= 263863194 LenX= 263863194 LenY= 263829629 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741829. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.40D-15 1.19D-09 XBig12= 1.01D+03 2.72D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.40D-15 1.19D-09 XBig12= 2.02D+02 3.00D+00. 81 vectors produced by pass 2 Test12= 8.40D-15 1.19D-09 XBig12= 1.13D+00 1.55D-01. 81 vectors produced by pass 3 Test12= 8.40D-15 1.19D-09 XBig12= 9.47D-04 4.01D-03. 63 vectors produced by pass 4 Test12= 8.40D-15 1.19D-09 XBig12= 1.21D-07 5.25D-05. 10 vectors produced by pass 5 Test12= 8.40D-15 1.19D-09 XBig12= 9.59D-12 3.52D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.19D-09 XBig12= 1.95D-15 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 399 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.502 -3.541 146.263 -9.078 -2.459 72.399 585.635 -9.588 319.780 -29.119 -4.457 120.324 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1246.500S 2018-04-10T04:23:05.000+02:00 -18.79956 -18.75278 -14.04511 -10.02627 -9.96991 -9.96384 -9.92053 -9.91841 -9.91807 -9.91755 -9.91699 -9.91697 -9.91657 -9.91442 -9.91361 -9.91091 -1.00280 -0.92158 -0.88799 -0.79189 -0.77392 -0.70948 -0.69144 -0.68509 -0.66996 -0.60538 -0.57927 -0.55751 -0.55441 -0.52866 -0.49416 -0.48951 -0.47125 -0.44526 -0.41787 -0.41101 -0.40342 -0.39748 -0.39095 -0.38893 -0.38513 -0.38350 -0.36301 -0.35635 -0.33434 -0.33039 -0.32714 -0.31412 -0.30837 -0.29100 -0.26469 -0.23998 -0.23842 -0.23655 -0.22406 -0.18381 -0.08153 -0.04913 -0.04725 -0.03736 0.01374 0.04729 0.04865 0.08549 0.09107 0.09229 0.10763 0.12368 0.13040 0.13748 0.14023 0.14953 0.15324 0.16070 0.16105 0.17215 0.18669 0.19810 0.20751 0.21550 0.22031 0.23436 0.25453 0.26352 0.26787 0.27448 0.27827 0.28571 0.29067 0.31177 0.31405 0.32495 0.32748 0.33413 0.33803 0.34189 0.35351 0.36341 0.36742 0.37369 0.37658 0.38335 0.38797 0.38879 0.39765 0.40398 0.41388 0.42084 0.42430 0.42832 0.43318 0.44063 0.44994 0.46610 0.47661 0.48587 0.49040 0.51004 0.52849 0.55263 0.58492 0.58726 0.60243 0.61224 0.61590 0.62362 0.63518 0.64621 0.65191 0.65651 0.67295 0.69009 0.70076 0.71497 0.79913 0.81328 0.83079 0.84076 0.84505 0.88255 0.89878 0.91354 0.92247 0.93964 0.94709 0.95819 0.96187 0.97876 0.99153 1.02118 1.04584 1.08607 1.09174 1.12106 1.13444 1.16472 1.19961 1.24700 1.27786 1.30437 1.36344 1.47015 1.47462 1.50810 1.58473 1.72955 22.25373 22.30624 22.47558 22.52627 22.54412 22.56452 22.56797 22.62361 22.64638 22.66004 22.71670 22.76152 22.77145 31.52558 41.46945 41.55477 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 O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.448282 -0.265015 -0.509548 0.472738 0.457781 -0.438437 -0.372333 0.259690 -0.339143 -0.333063 -0.441580 -0.382170 -0.195556 -0.216960 -0.257157 0.099848 0.302184 0.227751 0.268790 0.269804 0.271736 0.230947 0.268836 0.228255 0.228423 0.231839 0.380623 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N C C C C C C C C C C C C C -0.067659 -0.265015 -0.207363 0.472738 0.457781 -0.210686 -0.103544 0.259690 -0.069340 -0.061327 -0.210633 -0.113334 0.032699 0.011463 -0.025318 0.099848 0.00000 1.52380536e+00 8.48678628e-02 -1.30169935e-01 3.14501824e+02 -3.54077827e+00 1.46262696e+02 -9.07772475e+00 -2.45906814e+00 7.23993009e+01 -10.5952 -4.3894 -0.0003 0.0009 0.0010 8.7260 38.1051 43.0376 67.7149 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 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 37.8953 42.9896 67.7120 93.2314 124.8136 168.8296 228.5853 260.9131 269.5043 332.7027 406.5460 413.1369 417.3584 480.4198 485.9823 494.8165 546.1487 572.2355 578.6947 611.4180 616.4175 639.9641 682.9918 694.0537 723.4007 754.2477 758.5684 805.5361 826.6590 840.1375 857.4343 871.0412 905.5050 966.0856 979.9096 984.3555 985.0449 992.1477 994.8729 1016.3737 1025.9894 1086.9182 1128.1896 1152.1939 1172.5223 1188.2987 1202.1929 1229.1609 1271.3389 1317.6991 1322.0499 1331.1340 1369.6000 1386.2490 1432.2001 1447.6398 1486.4633 1498.6800 1519.7386 1578.2501 1599.1528 1610.2662 1628.9738 1638.8790 3118.7966 3119.4548 3132.7183 3144.8303 3160.1633 3160.6391 3164.2953 3173.5877 3182.8764 3532.9565 3535.0026 6.2359 4.5365 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