Gaussian 09 GINC-KIMIK2024 CBGUSER 000272582 EM64L-G09RevD.01 14-Mar-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 206.1332999999999 0 1 AuxInfo=1/0/N:16,15,14,13,7,5,12,11,8,6,10,9,4,2,1,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:25OO1O1NCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s3s4;s1s6;s9;s10s11;s11;s12;s13;s14s15;s5;s5;s7;s7;s13;s14;s16;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29063.inp" -scrdir="/scratch/" chk=000272582.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 000272582 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 9 10 11 11 12 13 13 14 14 15 15 16 10 25 8 9 5 6 9 7 17 18 8 10 8 19 20 11 12 12 13 14 15 21 16 22 16 24 23 1.3587 1.0164 1.2096 1.2212 1.4967 1.4181 1.4038 1.5414 1.1113 1.1113 1.4804 1.3667 1.5186 1.1075 1.1075 1.4902 1.4625 1.4119 1.4077 1.4088 1.3908 1.0953 1.3902 1.0927 1.4063 1.0903 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 6 4 4 4 7 7 17 4 4 8 5 5 5 8 8 19 2 2 6 3 3 4 1 1 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 25 6 9 9 7 17 18 17 18 18 8 10 10 8 19 20 19 20 20 6 7 7 4 11 11 6 12 12 12 13 13 11 14 14 15 21 21 16 22 22 16 24 24 15 23 23 111.1741 111.2847 125.386 123.3287 105.1766 109.5967 109.5655 112.5384 112.5333 107.3996 109.3702 121.127 129.5028 106.534 112.09 112.0977 110.3729 110.3747 105.4359 124.9737 127.3918 107.6345 119.5696 125.5114 114.919 123.835 115.884 120.281 122.3171 118.166 119.5169 118.027 121.9665 120.0065 120.0737 118.8399 121.0864 119.777 119.0815 121.1415 120.2795 120.0478 119.6728 120.3465 120.0383 119.6152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D63 D64 D65 D66 D67 D68 D69 D70 D71 25 25 6 6 6 9 9 9 5 5 9 9 5 5 6 6 4 4 4 17 17 17 18 18 18 4 4 10 10 4 4 8 8 5 5 19 19 20 20 3 3 4 4 1 1 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 21 21 12 12 22 22 13 13 24 24 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 10 10 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 12 7 17 18 7 17 18 8 10 8 10 3 11 3 11 8 19 20 8 19 20 8 19 20 2 7 2 7 1 12 1 12 2 6 2 6 2 6 12 13 12 13 11 14 11 14 10 14 10 14 15 21 15 21 16 22 16 22 16 24 16 24 15 23 15 23 14 23 14 23 0.0219 -179.9693 0.0378 -121.1701 121.223 179.7603 58.5524 -59.0545 -0.0622 179.9143 -179.7914 0.1851 0.144 -179.8946 179.8346 -0.2041 0.0003 -120.8232 120.8304 119.2637 -1.5598 -119.9062 -119.2226 119.9539 1.6076 -179.9555 0.0604 0.0706 -179.9135 179.9596 -0.0496 -0.0692 179.9216 179.9805 -0.0358 -58.1017 121.8819 58.0525 -121.9639 -179.9352 0.0637 0.106 -179.895 179.9485 -0.0501 -0.043 179.9584 0.0121 -179.9893 -179.9868 0.0118 179.9928 -0.0001 -0.0082 179.9988 179.9876 -0.0147 -0.011 179.9868 0.0039 -179.9924 179.9966 0.0004 0.0066 -179.9876 -179.9911 0.0147 -0.003 179.9911 179.9932 -0.0126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 6062 LenP2D= 20887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.21D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00353 0.00705 0.01034 0.01078 0.01251 0.01507 0.01582 0.01615 0.01767 0.01893 0.02033 0.02052 0.02060 0.02101 0.02109 0.02125 0.02157 0.02240 0.03854 0.03945 0.05341 0.05638 0.08084 0.08272 0.08469 0.10701 0.14981 0.15991 0.16000 0.16003 0.16045 0.20815 0.22004 0.22605 0.23035 0.24428 0.24643 0.24908 0.25000 0.25075 0.26172 0.27418 0.27710 0.28150 0.31531 0.32461 0.32471 0.32650 0.32863 0.32881 0.33562 0.34223 0.34500 0.34741 0.34811 0.35649 0.37403 0.40356 0.41350 0.41379 0.43704 0.44258 0.45705 0.46189 0.49208 0.50053 0.56119 0.79414 0.93378 RFO step: Lambda=-4.87050112D-06. 1 2 3 0.00087842 0.00000116 0.00000000 0.00000115 0.00000046 0.00000046 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 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 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 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.60871 1.91934 2.42102 2.40735 2.82489 2.64391 2.64179 2.94818 2.08466 2.08467 2.72977 2.62938 2.90331 2.08631 2.08632 2.82761 2.73452 2.72442 2.67787 2.69078 2.65770 2.06912 2.65265 2.06761 2.68835 2.06950 2.06960 1.88607 1.94544 2.17232 2.16543 1.82441 1.90510 1.90501 1.97562 1.97549 1.87646 1.93635 2.14343 2.20341 1.83921 1.96310 1.96317 1.91405 1.91431 1.86999 2.16539 2.23842 1.87937 2.12230 2.17753 1.98336 2.10400 2.11136 2.06783 2.14526 2.05937 2.07855 2.06106 2.13017 2.09196 2.10339 2.05298 2.12682 2.09383 2.07079 2.11857 2.09914 2.09316 2.09089 2.09951 2.09267 2.09101 -0.00036 3.14127 -0.00026 -2.11878 2.11806 -3.14153 1.02314 -1.02321 0.00062 -3.14125 -3.14129 0.00002 -0.00067 3.14151 3.14129 0.00028 -0.00016 -2.08483 2.08487 2.07108 -0.01359 -2.12708 -2.07123 2.12728 0.01379 -3.14127 -0.00071 0.00062 3.14118 3.14137 -0.00026 -0.00055 3.14100 3.14102 0.00051 -1.02523 2.11744 1.02387 -2.11664 -3.14134 0.00037 -0.00036 3.14136 -3.14145 0.00013 0.00018 -3.14142 0.00014 -3.14145 -3.14158 0.00002 3.14146 -0.00009 -0.00001 -3.14156 3.14159 0.00000 -0.00001 3.14159 0.00000 -3.14157 3.14154 -0.00002 -0.00001 -3.14159 3.14158 0.00000 0.00001 -3.14159 3.14158 -0.00002 0.00000 0.00045 -0.00041 -0.00087 -0.00005 0.00026 0.00003 0.00003 -0.00001 -0.00001 -0.00021 -0.00016 -0.00033 0.00007 0.00005 0.00031 0.00026 -0.00016 0.00006 -0.00006 0.00011 -0.00002 0.00012 0.00001 0.00003 0.00003 0.00002 0.00085 -0.00006 0.00018 -0.00011 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00010 0.00025 -0.00015 -0.00001 -0.00001 -0.00001 0.00006 0.00003 -0.00004 -0.00042 0.00023 0.00018 0.00009 0.00001 -0.00010 0.00024 -0.00005 -0.00019 0.00011 -0.00009 -0.00002 0.00005 -0.00015 0.00010 -0.00001 0.00004 -0.00002 -0.00003 0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00004 0.00003 0.00002 -0.00003 0.00004 0.00000 -0.00005 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00049 0.00036 0.00032 0.00028 0.00000 -0.00027 -0.00015 0.00008 0.00000 0.00000 -0.00031 0.00027 0.00018 -0.00006 -0.00006 -0.00028 -0.00022 0.00012 -0.00008 -0.00004 -0.00011 0.00005 -0.00008 0.00001 -0.00005 -0.00003 -0.00003 0.00145 0.00003 -0.00010 0.00007 -0.00001 -0.00011 -0.00011 0.00008 0.00008 0.00005 0.00009 0.00001 -0.00010 -0.00016 0.00011 0.00009 -0.00012 -0.00016 0.00022 -0.00007 0.00002 0.00006 0.00002 -0.00005 0.00004 0.00000 0.00016 -0.00016 -0.00006 -0.00001 0.00008 0.00011 0.00001 -0.00012 -0.00003 -0.00002 0.00005 0.00003 -0.00007 0.00004 0.00000 -0.00003 0.00003 0.00004 -0.00003 -0.00001 0.00012 0.00009 0.00000 -0.00003 0.00003 -0.00005 -0.00008 -0.00002 -0.00012 -0.00008 -0.00007 -0.00003 0.00015 0.00002 0.00010 -0.00004 0.00012 0.00030 -0.00013 0.00002 0.00020 -0.00024 0.00021 0.00040 -0.00004 -0.00005 0.00020 -0.00009 0.00015 0.00004 0.00007 0.00010 0.00012 0.00007 -0.00019 0.00004 -0.00022 0.00014 -0.00012 -0.00008 -0.00009 0.00007 0.00006 -0.00001 -0.00003 -0.00004 -0.00006 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00126 0.00094 -0.00060 -0.00130 0.00005 0.00115 0.00015 0.00007 0.00002 0.00003 -0.00027 -0.00057 -0.00156 0.00024 0.00022 0.00105 0.00092 -0.00057 0.00013 -0.00017 0.00025 -0.00010 0.00020 0.00001 0.00003 0.00006 0.00004 0.00166 -0.00043 0.00104 -0.00061 0.00005 0.00034 0.00049 -0.00049 -0.00035 0.00003 -0.00034 0.00077 -0.00043 0.00015 -0.00045 -0.00050 0.00108 0.00074 -0.00091 -0.00133 0.00077 0.00057 0.00017 -0.00002 -0.00016 0.00061 -0.00026 -0.00035 0.00041 -0.00019 -0.00022 -0.00006 -0.00040 0.00046 0.00001 0.00022 -0.00023 -0.00013 0.00030 -0.00017 0.00004 0.00004 -0.00008 -0.00016 0.00014 0.00002 0.00061 0.00054 -0.00007 0.00030 -0.00020 -0.00049 -0.00012 -0.00062 -0.00086 -0.00046 -0.00044 -0.00004 0.00118 0.00002 0.00070 -0.00046 0.00089 -0.00027 0.00161 0.00107 -0.00009 0.00179 0.00045 -0.00071 0.00118 -0.00093 0.00143 -0.00135 0.00101 0.00036 0.00043 0.00083 0.00090 0.00109 -0.00140 0.00122 -0.00127 0.00119 -0.00129 -0.00060 -0.00082 0.00060 0.00038 -0.00020 -0.00019 -0.00027 -0.00026 -0.00025 -0.00026 -0.00003 -0.00004 0.00023 0.00016 0.00002 -0.00005 0.00002 0.00000 0.00003 0.00000 0.00001 -0.00003 0.00008 0.00004 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00003 0.00004 -0.00077 0.00130 -0.00028 -0.00102 0.00004 0.00088 0.00000 0.00015 0.00002 0.00003 -0.00058 -0.00030 -0.00139 0.00019 0.00016 0.00076 0.00070 -0.00045 0.00005 -0.00020 0.00013 -0.00006 0.00012 0.00002 -0.00002 0.00003 0.00001 0.00312 -0.00040 0.00094 -0.00054 0.00003 0.00023 0.00038 -0.00041 -0.00027 0.00008 -0.00025 0.00078 -0.00053 -0.00001 -0.00034 -0.00041 0.00096 0.00058 -0.00069 -0.00140 0.00078 0.00062 0.00019 -0.00007 -0.00012 0.00062 -0.00010 -0.00052 0.00035 -0.00021 -0.00014 0.00004 -0.00038 0.00034 -0.00002 0.00020 -0.00018 -0.00010 0.00023 -0.00013 0.00004 0.00001 -0.00005 -0.00012 0.00010 0.00002 0.00073 0.00063 -0.00007 0.00028 -0.00017 -0.00054 -0.00020 -0.00064 -0.00099 -0.00054 -0.00052 -0.00007 0.00133 0.00004 0.00080 -0.00050 0.00101 0.00003 0.00148 0.00109 0.00011 0.00156 0.00067 -0.00031 0.00114 -0.00097 0.00163 -0.00144 0.00116 0.00041 0.00050 0.00092 0.00102 0.00115 -0.00160 0.00127 -0.00148 0.00134 -0.00141 -0.00068 -0.00091 0.00066 0.00043 -0.00022 -0.00022 -0.00031 -0.00032 -0.00028 -0.00027 -0.00005 -0.00004 0.00025 0.00017 0.00002 -0.00005 0.00003 0.00001 0.00003 0.00000 0.00001 -0.00004 0.00009 0.00005 0.00000 -0.00001 0.00003 0.00001 -0.00002 0.00000 0.00002 0.00004 2.60795 1.92064 2.42074 2.40633 2.82494 2.64478 2.64178 2.94833 2.08469 2.08470 2.72919 2.62908 2.90192 2.08650 2.08648 2.82838 2.73522 2.72397 2.67792 2.69058 2.65783 2.06907 2.65277 2.06762 2.68833 2.06953 2.06962 1.88919 1.94504 2.17326 2.16489 1.82444 1.90532 1.90540 1.97521 1.97522 1.87654 1.93610 2.14421 2.20287 1.83920 1.96276 1.96276 1.91502 1.91489 1.86930 2.16399 2.23920 1.87999 2.12249 2.17746 1.98324 2.10461 2.11126 2.06732 2.14562 2.05916 2.07841 2.06110 2.12979 2.09230 2.10337 2.05318 2.12663 2.09373 2.07102 2.11844 2.09918 2.09317 2.09084 2.09939 2.09277 2.09102 0.00037 -3.14128 -0.00034 -2.11850 2.11789 3.14111 1.02294 -1.02385 -0.00037 3.14139 3.14137 -0.00005 0.00066 3.14155 -3.14110 -0.00021 0.00085 -2.08480 2.08634 2.07217 -0.01348 -2.12552 -2.07057 2.12697 0.01493 3.14094 0.00092 -0.00082 -3.14084 -3.14141 0.00024 0.00037 -3.14116 -3.14101 -0.00108 -1.02397 2.11596 1.02520 -2.11805 3.14117 -0.00053 0.00031 -3.14139 3.14152 -0.00009 -0.00014 3.14144 -0.00014 3.14146 3.14156 -0.00002 -3.14148 0.00008 0.00001 3.14157 -3.14156 0.00001 0.00002 3.14159 0.00000 3.14158 -3.14155 0.00002 0.00000 3.14159 -3.14157 0.00001 -0.00001 3.14159 -3.14158 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000874 0.000143 0.005237 0.000879 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.474397e-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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 9 10 11 11 12 13 13 14 14 15 15 16 10 25 8 9 5 6 9 7 17 18 8 10 8 19 20 11 12 12 13 14 15 21 16 22 16 24 23 1.3805 1.0157 1.2811 1.2739 1.4949 1.3991 1.398 1.5601 1.1032 1.1032 1.4445 1.3914 1.5364 1.104 1.104 1.4963 1.447 1.4417 1.4171 1.4239 1.4064 1.0949 1.4037 1.0941 1.4226 1.0951 1.0952 -DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 10 5 5 6 4 4 4 7 7 17 4 4 8 5 5 5 8 8 19 2 2 6 3 3 4 1 1 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 25 6 9 9 7 17 18 17 18 18 8 10 10 8 19 20 19 20 20 6 7 7 4 11 11 6 12 12 12 13 13 11 14 14 15 21 21 16 22 22 16 24 24 15 23 23 108.0638 111.4655 124.4646 124.07 104.531 109.154 109.1491 113.1945 113.1873 107.5131 110.9447 122.8094 126.2459 105.3788 112.4775 112.4816 109.6673 109.6821 107.1425 124.0679 128.252 107.6801 121.5987 124.7632 113.6381 120.55 120.9718 118.4781 122.9145 117.9933 119.0922 118.0899 122.0497 119.8604 120.5152 117.6271 121.8577 119.9675 118.6475 121.385 120.2717 119.9294 119.799 120.2932 119.901 119.8059 -DE/DX = 0.0008|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 D63 D64 D65 D66 D67 D68 D69 D70 25 25 6 6 6 9 9 9 5 5 9 9 5 5 6 6 4 4 4 17 17 17 18 18 18 4 4 10 10 4 4 8 8 5 5 19 19 20 20 3 3 4 4 1 1 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 21 21 12 12 22 22 13 13 24 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 10 10 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 12 7 17 18 7 17 18 8 10 8 10 3 11 3 11 8 19 20 8 19 20 8 19 20 2 7 2 7 1 12 1 12 2 6 2 6 2 6 12 13 12 13 11 14 11 14 10 14 10 14 15 21 15 21 16 22 16 22 16 24 16 24 15 23 15 23 14 23 14 -0.0205 -180.0184 -0.0151 -121.3971 121.3558 180.0035 58.6215 -58.6256 0.0356 180.0194 180.0171 0.0009 -0.0383 179.9952 -180.0174 0.0161 -0.0091 -119.452 119.454 118.6644 -0.7785 -121.8725 -118.6729 121.8842 0.7902 180.0184 -0.0405 0.0353 -180.0237 -180.013 -0.015 -0.0317 -180.0337 -180.0328 0.0294 -58.7416 121.3206 58.6632 -121.2746 180.0143 0.0213 -0.0204 -180.0134 180.0081 0.0077 0.01 180.0097 0.0079 180.0083 180.0008 0.0012 -180.0075 -0.005 -0.0007 180.0018 -180.0003 0.0 -0.0007 179.9996 -0.0003 180.0012 -180.0028 -0.0014 -0.0003 180.0003 -180.0006 0.0001 0.0008 180.0001 -180.0006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1332999999999 AuxInfo=1/0/N:16,15,14,13,7,5,12,11,8,6,10,9,4,2,1,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:25OO1O1NCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s3s4;s1s6;s9;s10s11;s11;s12;s13;s14s15;s5;s5;s7;s7;s13;s14;s16;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.983996 0.000000 5.473470 5.793736 0.000000 3.694004 3.523549 2.270241 0.000000 4.807406 3.632225 2.877501 1.496687 0.000000 2.404493 2.389022 3.578950 1.418127 2.406677 0.000000 4.508141 2.449565 4.335835 2.413260 1.541379 2.420709 0.000000 3.064900 1.209601 4.625958 2.365408 2.452423 1.480367 1.518628 0.000000 4.253517 4.813285 1.221199 1.403812 2.577624 2.483830 3.780086 3.713090 0.000000 1.358669 3.043732 4.115218 2.425418 3.700596 1.366673 3.762157 2.575506 2.895927 0.000000 3.672522 5.166604 2.413780 2.440159 3.874846 2.815818 4.799637 4.279699 1.490237 2.464290 0.000000 2.391602 4.489923 3.675905 2.837629 4.322626 2.454056 4.819997 3.880968 2.542397 1.462494 1.411862 0.000000 4.827224 6.567690 2.874673 3.723195 5.054995 4.223485 6.128290 5.685062 2.486513 3.758807 1.407671 2.435822 0.000000 2.801596 5.486920 4.854468 4.246340 5.730506 3.746686 6.157658 5.081727 3.825345 2.511002 2.442829 1.408781 2.809927 0.000000 5.030560 7.268778 4.264152 4.864531 6.282611 5.067178 7.208898 6.545854 3.771210 4.262224 2.424443 2.800317 1.390781 2.426051 0.000000 4.191369 6.804835 5.082958 5.073831 6.565758 4.875225 7.220741 6.291948 4.294935 3.774395 2.805281 2.421236 2.425782 1.390151 1.406327 0.000000 5.503612 4.354994 2.897800 2.142603 1.111293 3.155718 2.219000 3.223597 2.889737 4.372036 4.254948 4.857016 5.301023 6.244885 6.577747 6.979415 0.000000 5.504050 4.354552 2.901818 2.142235 1.111332 3.155776 2.218966 3.223290 2.892366 4.372675 4.257097 4.858375 5.303540 6.246136 6.579973 6.981125 1.791272 0.000000 5.115905 2.812468 4.969757 3.190598 2.210529 3.186003 1.107528 2.168849 4.499344 4.469691 5.536516 5.550314 6.843468 6.863106 7.926514 7.934336 2.384005 2.973400 0.000000 5.116980 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5.935676 3.905151 4.750864 2.493805 4.130393 2.613668 4.744658 1.968889 4.429075 3.273086 5.681200 3.814801 5.996088 5.203523 5.477147 5.477257 4.652602 4.653316 6.584846 3.437874 5.858802 7.071270 0.000000 0.9797379 0.4535486 0.3112431 -10.00394 -9.99389 -9.95872 -9.95742 -9.93849 -9.93157 -9.93000 -9.92123 -9.91947 -9.91928 -9.91707 -1.01164 -0.99895 -0.97613 -0.89588 -0.80928 -0.75116 -0.72842 -0.70296 -0.69713 -0.63295 -0.61308 -0.58200 -0.55628 -0.53835 -0.52253 -0.49754 -0.46438 -0.46332 -0.42722 -0.42411 -0.41813 -0.41117 -0.40493 -0.39461 -0.39271 -0.38865 -0.36471 -0.35847 -0.35797 -0.34651 -0.34220 -0.32406 -0.32273 -0.31564 -0.28192 -0.25250 -0.24312 -0.23483 -0.21262 -0.18681 -0.10646 -0.07335 -0.03852 0.00944 0.03244 0.04304 0.06569 0.07117 0.09307 0.10522 0.11491 0.11957 0.12832 0.13773 0.14370 0.15664 0.16533 0.17034 0.19182 0.20329 0.20556 0.20910 0.21377 0.21865 0.22867 0.23205 0.24388 0.25949 0.26130 0.26363 0.28222 0.28397 0.28595 0.29563 0.30853 0.31857 0.32554 0.32966 0.33919 0.34642 0.35174 0.36239 0.36785 0.37256 0.38047 0.38108 0.39145 0.39834 0.42102 0.42574 0.44287 0.44619 0.46758 0.47674 0.48391 0.48703 0.50509 0.50622 0.52890 0.53903 0.54920 0.56469 0.58151 0.60169 0.61638 0.63576 0.67130 0.67947 0.70097 0.72463 0.72892 0.73839 0.76367 0.78030 0.78843 0.81575 0.82419 0.85039 0.87809 0.88538 0.89628 0.92192 0.94072 0.97048 0.98566 0.99947 1.01297 1.02279 1.02431 1.02915 1.07713 1.09321 1.12778 1.14197 1.14696 1.16717 1.17134 1.19718 1.23941 1.31731 1.37411 1.47753 1.48764 1.65177 1.69894 1.75399 22.25249 22.45207 22.51174 22.52240 22.56741 22.57139 22.60971 22.64823 22.67829 22.69412 22.74779 22.79201 31.51072 41.50574 41.52387 41.58329 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 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0.50456 0.23124 0.50941 0.21341 0.51214 0.21099 0.51741 0.24406 0.51751 0.24309 0.45193 0.15242 -0.3360 0.6816 -0.0009 0.7600 -76.0920 -100.7319 -92.1353 11.1491 0.0055 -0.0022 13.5610 -11.0788 -2.4822 11.1491 0.0055 -0.0022 50.8004 45.4449 1.3061 4.0817 -35.9972 0.3398 -13.8479 -2.3693 0.4535 -0.0397 -2729.4082 -1410.1063 -105.7272 119.0093 -0.1207 -11.1268 -0.3531 0.0860 -0.1530 -685.6586 -527.0733 -236.4607 0.0727 -0.0421 -11.6236 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:16,15,14,13,7,5,12,11,8,6,10,9,4,2,1,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:25OO1O1NCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s3s4;s1s6;s9;s10s11;s11;s12;s13;s14s15;s5;s5;s7;s7;s13;s14;s16;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779625 0.000000 5.588316 5.895989 0.000000 3.704224 3.563009 2.333121 0.000000 4.787797 3.718519 2.915134 1.494868 0.000000 2.407147 2.408608 3.626798 1.399095 2.392237 0.000000 4.433362 2.537518 4.394893 2.416375 1.560111 2.407306 0.000000 2.947266 1.281146 4.667416 2.342872 2.462859 1.444533 1.536365 0.000000 4.315787 4.837565 1.273915 1.397973 2.560110 2.470466 3.776117 3.683492 0.000000 1.380472 2.985491 4.209428 2.450125 3.721171 1.391406 3.763084 2.529711 2.936197 0.000000 3.751556 5.139070 2.456733 2.422955 3.855449 2.789762 4.782367 4.223151 1.496308 2.477307 0.000000 2.460821 4.420689 3.758957 2.841109 4.322786 2.439272 4.804425 3.815196 2.581058 1.447045 1.441701 0.000000 4.923537 6.545199 2.895053 3.717511 5.046733 4.206832 6.124235 5.638778 2.497499 3.772573 1.417070 2.464399 0.000000 2.913152 5.416001 4.935928 4.264625 5.746267 3.757536 6.159421 5.035768 3.871519 2.511615 2.479953 1.423901 2.839649 0.000000 5.150300 7.236450 4.301107 4.874431 6.290497 5.067903 7.216857 6.508051 3.800536 4.279052 2.451518 2.832578 1.406393 2.451303 0.000000 4.315943 6.751829 5.147909 5.093110 6.583393 4.886997 7.230866 6.254462 4.338558 3.786193 2.843084 2.448413 2.453351 1.403721 1.422613 0.000000 5.480565 4.439175 2.912042 2.129257 1.103156 3.131498 2.237539 3.230077 2.859223 4.383610 4.225471 4.849712 5.282429 6.251684 6.575196 6.987265 0.000000 5.479967 4.438928 2.912470 2.129199 1.103162 3.131185 2.237454 3.230075 2.859174 4.383160 4.225356 4.849395 5.282427 6.251343 6.575108 6.987027 1.779422 0.000000 5.008977 2.881594 5.025223 3.184824 2.229317 3.157425 1.104030 2.172794 4.488987 4.449142 5.508424 5.517326 6.830280 6.845239 7.922201 7.927670 2.416734 3.000272 0.000000 5.008488 2.881406 5.025495 3.184876 2.229369 3.157263 1.104032 2.172986 4.489019 4.448846 5.508425 5.517169 6.830352 6.845054 7.922214 7.927570 3.000327 2.416682 1.776597 0.000000 5.871086 7.213888 2.525728 4.028520 5.154658 4.813349 6.426222 6.187820 2.650492 4.631025 2.155450 3.444886 1.094933 3.934299 2.191433 3.457963 5.253418 5.253559 7.105790 7.105945 0.000000 2.570615 5.310421 5.891752 4.900300 6.325435 4.108962 6.492105 5.192605 4.749141 2.729354 3.463410 2.172193 3.933622 1.094130 3.452274 2.183405 6.889664 6.889238 7.137926 7.137654 5.028107 0.000000 4.978189 7.576300 6.218509 6.165353 7.658760 5.869805 8.246161 7.191205 5.433469 4.676016 3.938224 3.441768 3.442044 2.168549 2.184523 1.095187 8.067543 8.067283 8.930901 8.930779 4.362969 2.519530 0.000000 6.222884 8.328665 4.954326 5.844979 7.211127 6.134610 8.224464 7.578017 4.668241 5.374174 3.442346 3.927691 2.171209 3.439633 1.095131 2.184402 7.431014 7.430982 8.922329 8.922380 2.530779 4.355539 2.511225 0.000000 1.015671 1.891410 5.943840 3.811533 4.616602 2.413882 3.943883 2.407552 4.704169 1.951104 4.428023 3.289667 5.706888 3.911070 6.070642 5.309593 5.339443 5.338709 4.436898 4.436191 6.582128 3.576417 5.993071 7.155778 0.000000 0.9478489 0.4570419 0.3095597 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= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 6064 LenP2D= 20856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.39D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -741.901291332076 -741.293425092332 0.607866239744 -741.710966782548 -0.417541690216 -742.045762083742 -0.334795301194 -742.182478329779 -0.136716246037 -742.187680136134 -0.005201806355 -742.191951346508 -0.004271210374 -742.192869703686 -0.000918357179 -742.193072028589 -0.000202324902 -742.193093800398 -0.000021771809 -742.193095336716 -0.000001536318 -742.193173100509 -0.000077763793 -742.193173071260 0.000000029249 -742.193173284047 -0.000000212787 -742.193173341760 -0.000000057713 -742.193173379406 -0.000000037646 -742.193173380980 -0.000000001574 -742.193173381032 -0.000000000052 -742.193173381065 -0.000000000034 -742.193173381039 0.000000000027 -742.193173381 20 7.393558595467e+02 -3.833029726662e+03 1.301363932110e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.32208732e-01 2.68169061e-01 -3.42024527e-04 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.021297085 0.028576433 0.000048785 -0.036733798 0.083418179 0.000087484 0.013331695 -0.072997319 0.000082337 -0.004406221 0.020345156 0.000219141 0.006371764 -0.011676979 -0.000103366 -0.017330651 -0.024960044 -0.000071696 -0.010246313 -0.008879843 -0.000021190 0.049426632 -0.066791835 -0.000082519 -0.016860129 0.053009529 -0.000152087 0.023291652 -0.003470068 -0.000015881 -0.004745683 -0.011328524 -0.000002629 -0.018512665 0.006140625 -0.000034659 -0.000846046 -0.012328080 -0.000002985 -0.002531774 0.012965565 0.000007521 0.010952452 -0.003856485 0.000006685 0.008283366 0.007133246 0.000008112 0.001795383 0.002140999 -0.004146536 0.001754598 0.002128146 0.004178051 0.002081417 0.001886713 -0.000358869 0.002088867 0.001879742 0.000364856 -0.001816987 0.000143051 0.000002350 -0.000558157 0.000453385 0.000010372 0.002206991 0.002250706 -0.000009595 0.003063745 -0.001407439 0.000002425 0.011236947 -0.004774858 -0.000016106 0.083418179 0.019564659 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -742.207532222877 -742.207561110111 -0.000028887234 -742.207507358259 0.000053751852 -742.207572985099 -0.000065626840 -742.207576382224 -0.000003397125 -742.207658424670 -0.000082042446 -742.207658278763 0.000000145908 -742.207658553744 -0.000000274981 -742.207658641459 -0.000000087715 -742.207658683730 -0.000000042271 -742.207658684780 -0.000000001049 -742.207658684804 -0.000000000024 -742.207658684846 -0.000000000042 -742.207658685 13 7.387352890215e+02 -3.821333582519e+03 1.295774736729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 -18.812319 -18.781793 -18.735875 -14.068588 -10.012229 -10.010251 -10.002322 -9.965315 -9.963258 -9.947943 -9.941836 -9.936719 -9.929559 -9.928542 -9.928248 -9.923883 -1.000474 -0.967666 -0.956440 -0.899551 -0.807842 -0.752677 -0.736658 -0.704535 -0.700222 -0.637599 -0.617605 -0.583419 -0.557427 -0.538470 -0.531727 -0.498016 -0.467624 -0.466651 -0.432337 -0.421184 -0.419486 -0.413933 -0.405077 -0.396853 -0.388654 -0.385035 -0.364793 -0.358573 -0.350267 -0.348180 -0.345051 -0.328176 -0.319504 -0.318728 -0.282759 -0.255830 -0.245208 -0.236987 -0.212509 -0.192266 -0.119646 -0.081127 -0.045436 -0.003680 0.034343 0.044533 0.062069 0.069363 0.088103 0.100871 0.112794 0.119652 0.124888 0.133440 0.137765 0.150369 0.156383 0.159183 0.185856 0.191668 0.198672 0.205090 0.211186 0.217655 0.224530 0.230565 0.240556 0.247303 0.256074 0.257619 0.274500 0.281779 0.286356 0.293688 0.301330 0.309349 0.318311 0.325300 0.327430 0.344986 0.349279 0.353127 0.361155 0.364116 0.370025 0.376953 0.382490 0.395131 0.411854 0.416732 0.433641 0.441638 0.449723 0.466766 0.467275 0.478407 0.494719 0.497744 0.510317 0.521778 0.532932 0.555229 0.565617 0.593734 0.605040 0.619323 0.665360 0.667013 0.689991 0.709909 0.727042 0.734562 0.760176 0.762413 0.795889 0.820109 0.839222 0.846312 0.876882 0.882458 0.916382 0.921247 0.939323 0.965824 0.983403 0.991498 1.005708 1.016363 1.029921 1.040128 1.058608 1.096023 1.122253 1.141796 1.151650 1.158555 1.169317 1.196658 1.228281 1.304233 1.367076 1.459858 1.482714 1.647297 1.698161 1.745045 22.245172 22.445748 22.500843 22.522596 22.558337 22.566148 22.600496 22.636242 22.664031 22.681986 22.732714 22.767027 31.502611 41.506093 41.520737 41.575501 29.116309 29.117707 29.117730 22.044282 15.955342 15.955708 15.953925 15.950459 15.958569 15.952887 15.952984 15.955649 15.955495 15.955604 15.954469 15.954040 2.490448 2.589670 2.333657 2.232145 1.532464 1.511974 1.936465 1.648363 1.674084 1.728079 1.580313 1.536866 1.697520 1.737873 1.655015 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2.954745 2.783060 2.500448 2.832504 2.702554 2.874194 2.861492 2.847311 2.693462 2.790063 2.944329 3.122606 2.743027 2.807181 3.286063 2.892157 3.701335 5.140114 5.151009 5.183173 57.411292 57.408156 57.411673 57.410627 57.401351 57.405267 57.401456 57.384217 57.397731 57.396919 57.396251 57.380460 80.073403 105.845005 105.844271 105.842278 7.387352890215D+02 PT914.200S 2018-03-14T10:32:48.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N C C C C C C C C C C C C H H H H H H H H H -0.411637 -0.195488 -0.238475 -0.266707 -0.349864 0.072397 -0.530306 0.083672 0.011491 0.145031 0.122767 0.257100 -0.349870 -0.365407 -0.228165 -0.221378 0.254474 0.254381 0.264159 0.264199 0.277180 0.276865 0.238532 0.239399 0.395650 0.00000 -10.01025 -10.00232 -9.96531 -9.96326 -9.94794 -9.94184 -9.93672 -9.92956 -9.92854 -9.92825 -9.92388 -1.00047 -0.96767 -0.95644 -0.89955 -0.80784 -0.75268 -0.73666 -0.70454 -0.70022 -0.63760 -0.61761 -0.58342 -0.55743 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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 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 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 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1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13229 0.85944 0.94841 0.89841 1.13243 1.05106 1.27289 0.30729 0.29947 0.49843 1.13253 0.85919 0.97127 0.88352 1.28346 1.06652 1.01652 0.42810 0.24711 0.37710 1.13251 0.85919 0.97064 0.86695 1.30345 1.02303 1.04954 0.44978 0.22293 0.39333 1.15921 0.83096 0.82547 0.73075 0.97862 0.96341 1.13994 0.12327 0.06796 0.42061 1.17432 0.81424 0.73562 0.63398 0.75153 0.89861 0.97970 0.04137 0.09337 0.23764 1.17417 0.81393 0.74926 0.33792 0.93713 0.82996 0.88148 -0.03109 -0.03516 0.25475 1.17423 0.81418 0.72354 0.66564 0.90687 0.83980 0.94479 0.14000 0.06663 0.24694 1.17458 0.81384 0.78640 0.33377 0.91149 0.87472 0.69468 0.10254 0.02730 0.18296 1.17445 0.81389 0.78126 0.24409 0.85967 0.88059 0.77294 0.23433 0.05719 0.18049 1.17436 0.81378 0.76819 0.34212 0.95734 0.79093 0.80267 -0.01783 0.04575 0.18399 1.17434 0.81378 0.75012 0.50915 0.92222 0.89945 0.78239 -0.01543 -0.20347 0.22940 1.17432 0.81380 0.75206 0.45094 0.91051 0.91906 0.79060 -0.10564 -0.21149 0.22926 1.17439 0.81398 0.75488 0.57370 0.91107 0.96713 0.73199 0.03325 0.16643 0.21736 1.17437 0.81401 0.75364 0.55746 0.91338 0.95535 0.74417 0.04124 0.18575 0.22679 1.17442 0.81412 0.75717 0.53787 0.94577 0.91508 0.73907 0.13154 -0.02796 0.23834 1.17442 0.81412 0.75740 0.53524 0.93689 0.92416 0.73980 0.08576 0.01264 0.23847 0.51095 0.22691 0.51095 0.22693 0.50573 0.22866 0.50572 0.22864 0.50842 0.21064 0.51130 0.21402 0.51487 0.24776 0.51481 0.24732 0.44700 0.16453 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 O O O N C C C C C C C C C C C C H H H H H H H H H -0.400119 -0.265318 -0.271344 -0.240196 -0.360377 0.087656 -0.522618 0.097709 0.001096 0.138710 0.138058 0.276587 -0.344178 -0.366174 -0.225431 -0.218902 0.262143 0.262114 0.265612 0.265639 0.280944 0.274678 0.237369 0.237870 0.388473 0.00000 4.02883419e-02 9.97525087e-02 -6.31988391e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1024 0.2535 -0.0016 0.2734 -75.3048 -103.9998 -92.4938 13.0194 0.0087 -0.0083 15.2947 -13.4003 -1.8944 13.0194 0.0087 -0.0083 54.6832 39.7451 1.2669 8.4974 -37.1088 0.3179 -14.0841 -2.6474 0.4812 -0.0408 -2690.8122 -1494.3239 -106.3046 131.7986 -0.0832 19.8417 -0.4878 0.2619 -0.1896 -692.5151 -526.1862 -244.4449 0.0730 0.0250 -7.0875 0 -742.2076587 7.447E-9 2.577E-4 11.3712035,-9.9627977,-1.4084058,9.6796376,0.0065012,-0.0061566 C01 [X(C12H9N1O3)] 0.0402883 0.0997525 -0.000632 @ 0.000188434 -0.000538271 -0.000005719 0.000400213 -0.000284281 0.000029093 -0.000060692 0.000872996 -0.000032025 -0.000165423 -0.000386986 -0.000027158 0.000099897 0.000031056 -0.000005589 0.000271697 0.000394291 0.000048323 0.000313122 0.000431789 0.000068519 -0.000395516 -0.000253703 -0.000148764 -0.000046090 -0.001139141 0.000077203 -0.000327752 0.000378771 0.000000996 0.000030650 0.000495888 -0.000022947 0.000416103 -0.000402172 -0.000009612 -0.000077314 -0.000142627 -0.000002213 -0.000273050 0.000080311 0.000000540 0.000060484 0.000033847 0.000000249 0.000108789 -0.000000149 0.000002444 -0.000033159 0.000011735 -0.000002919 -0.000034235 0.000004502 0.000006387 -0.000094111 -0.000077807 0.000008929 -0.000075098 -0.000051463 -0.000009503 0.000030720 0.000024720 0.000000834 0.000024076 0.000012687 -0.000000336 0.000014533 0.000013099 -0.000000543 0.000025334 -0.000000879 0.000000585 -0.000401612 0.000491786 0.000023229 206.1332999999999 AuxInfo=1/0/N:16,15,14,13,7,5,12,11,8,6,10,9,4,2,1,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:25OO1O1NCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s3s4;s1s6;s9;s10s11;s11;s12;s13;s14s15;s5;s5;s7;s7;s13;s14;s16;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000272582 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H9NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:16,15,14,13,7,5,12,11,8,6,10,9,4,2,1,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:25OO1O1NCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s3s4;s1s6;s9;s10s11;s11;s12;s13;s14s15;s5;s5;s7;s7;s13;s14;s16;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29601.inp" -scrdir="/scratch/" chk=000272582-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 000272582 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001138 0.000262 0.005009 0.001230 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.959059e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1044.6159128944 178 420 178 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 25 25 25 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 0 206.1332999999999 AuxInfo=1/0/N:16,15,14,13,7,5,12,11,8,6,10,9,4,2,1,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:25OO1O1NCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s3s4;s1s6;s9;s10s11;s11;s12;s13;s14s15;s5;s5;s7;s7;s13;s14;s16;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779625 0.000000 5.588316 5.895989 0.000000 3.704224 3.563010 2.333121 0.000000 4.787797 3.718519 2.915135 1.494869 0.000000 2.407147 2.408609 3.626798 1.399095 2.392237 0.000000 4.433362 2.537518 4.394893 2.416376 1.560111 2.407307 0.000000 2.947266 1.281146 4.667416 2.342872 2.462859 1.444533 1.536366 0.000000 4.315787 4.837566 1.273914 1.397973 2.560111 2.470466 3.776117 3.683492 0.000000 1.380471 2.985491 4.209428 2.450124 3.721170 1.391405 3.763084 2.529710 2.936197 0.000000 3.751556 5.139070 2.456733 2.422954 3.855449 2.789762 4.782366 4.223151 1.496308 2.477307 0.000000 2.460821 4.420689 3.758956 2.841108 4.322786 2.439271 4.804424 3.815196 2.581058 1.447045 1.441701 0.000000 4.923537 6.545199 2.895054 3.717511 5.046734 4.206833 6.124235 5.638778 2.497499 3.772574 1.417071 2.464400 0.000000 2.913152 5.416002 4.935927 4.264624 5.746267 3.757535 6.159421 5.035768 3.871519 2.511616 2.479953 1.423902 2.839649 0.000000 5.150300 7.236451 4.301107 4.874430 6.290497 5.067903 7.216857 6.508051 3.800535 4.279053 2.451518 2.832579 1.406392 2.451303 0.000000 4.315942 6.751829 5.147909 5.093109 6.583393 4.886997 7.230866 6.254461 4.338557 3.786192 2.843084 2.448413 2.453351 1.403721 1.422614 0.000000 5.480566 4.439176 2.912042 2.129258 1.103156 3.131498 2.237539 3.230077 2.859223 4.383611 4.225471 4.849712 5.282429 6.251684 6.575196 6.987265 0.000000 5.479967 4.438928 2.912470 2.129199 1.103162 3.131185 2.237454 3.230076 2.859174 4.383159 4.225356 4.849395 5.282427 6.251343 6.575108 6.987027 1.779421 0.000000 5.008977 2.881594 5.025223 3.184824 2.229316 3.157425 1.104030 2.172794 4.488987 4.449142 5.508424 5.517325 6.830280 6.845239 7.922201 7.927669 2.416734 3.000271 0.000000 5.008488 2.881406 5.025495 3.184877 2.229369 3.157263 1.104032 2.172986 4.489020 4.448845 5.508425 5.517169 6.830352 6.845054 7.922214 7.927570 3.000327 2.416682 1.776597 0.000000 5.871086 7.213888 2.525727 4.028520 5.154658 4.813348 6.426222 6.187820 2.650491 4.631025 2.155450 3.444886 1.094933 3.934299 2.191434 3.457963 5.253417 5.253558 7.105789 7.105944 0.000000 2.570615 5.310421 5.891751 4.900300 6.325435 4.108962 6.492105 5.192604 4.749141 2.729354 3.463410 2.172194 3.933622 1.094131 3.452274 2.183405 6.889664 6.889238 7.137926 7.137654 5.028108 0.000000 4.978189 7.576300 6.218509 6.165352 7.658760 5.869805 8.246161 7.191205 5.433469 4.676016 3.938225 3.441769 3.442044 2.168548 2.184523 1.095188 8.067543 8.067282 8.930901 8.930779 4.362970 2.519530 0.000000 6.222884 8.328666 4.954326 5.844979 7.211128 6.134610 8.224465 7.578017 4.668241 5.374174 3.442346 3.927692 2.171209 3.439632 1.095131 2.184402 7.431014 7.430982 8.922329 8.922380 2.530780 4.355539 2.511225 0.000000 1.015671 1.891411 5.943839 3.811533 4.616602 2.413882 3.943883 2.407552 4.704169 1.951103 4.428023 3.289666 5.706888 3.911070 6.070642 5.309593 5.339443 5.338709 4.436898 4.436191 6.582127 3.576416 5.993071 7.155777 0.000000 C12H9NO3 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 0 206.1332999999999 AuxInfo=1/0/N:16,15,14,13,7,5,12,11,8,6,10,9,4,2,1,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:25OO1O1NCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s3s4;s1s6;s9;s10s11;s11;s12;s13;s14s15;s5;s5;s7;s7;s13;s14;s16;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9478490 0.4570419 0.3095597 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= 6555 NPrTT= 34293 LenC2= 6064 LenP2D= 20856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.39D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -741.918329734822 -741.879484546800 0.038845188022 -741.733872615463 0.145611931337 -739.960141745506 1.773730869957 -739.960270661973 -0.000128916467 -738.643218258192 1.317052403781 -739.908578406335 -1.265360148142 -735.468637939562 4.439940466772 -742.023952970523 -6.555315030961 -741.825202502720 0.198750467803 -742.098533426191 -0.273330923471 -742.189155534853 -0.090622108662 -742.203574478057 -0.014418943205 -742.207151990022 -0.003577511965 -742.207592978922 -0.000440988900 -742.207649130245 -0.000056151322 -742.207652229309 -0.000003099064 -742.207652537376 -0.000000308067 -742.207652612234 -0.000000074858 -742.207652629982 -0.000000017748 -742.207652636076 -0.000000006094 -742.207652637436 -0.000000001361 -742.207652637518 -0.000000000082 -742.207652637520 -0.000000000001 -742.207652637509 0.000000000010 -742.207652638 25 7.387353324978e+02 -3.821333719571e+03 1.295774821542e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781489. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.76D-15 1.28D-09 XBig12= 1.14D+03 2.78D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.76D-15 1.28D-09 XBig12= 3.02D+02 3.38D+00. 75 vectors produced by pass 2 Test12= 8.76D-15 1.28D-09 XBig12= 1.27D+00 1.25D-01. 75 vectors produced by pass 3 Test12= 8.76D-15 1.28D-09 XBig12= 8.39D-04 3.74D-03. 64 vectors produced by pass 4 Test12= 8.76D-15 1.28D-09 XBig12= 1.84D-07 4.15D-05. 14 vectors produced by pass 5 Test12= 8.76D-15 1.28D-09 XBig12= 2.65D-11 6.18D-07. 2 vectors produced by pass 6 Test12= 8.76D-15 1.28D-09 XBig12= 5.71D-15 7.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 380 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.870 -4.271 162.483 0.001 -0.002 63.130 548.845 -1.131 390.979 0.019 -0.018 98.654 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1421.700S 2018-03-14T10:38:51.000+01:00 -18.81232 -18.78179 -18.73587 -14.06859 -10.01223 -10.01025 -10.00232 -9.96531 -9.96326 -9.94794 -9.94183 -9.93672 -9.92956 -9.92854 -9.92825 -9.92388 -1.00047 -0.96767 -0.95644 -0.89955 -0.80784 -0.75268 -0.73666 -0.70453 -0.70022 -0.63760 -0.61760 -0.58342 -0.55743 -0.53847 -0.53173 -0.49802 -0.46762 -0.46665 -0.43234 -0.42118 -0.41949 -0.41393 -0.40508 -0.39685 -0.38865 -0.38503 -0.36479 -0.35857 -0.35027 -0.34818 -0.34505 -0.32818 -0.31950 -0.31873 -0.28276 -0.25583 -0.24521 -0.23699 -0.21251 -0.19227 -0.11965 -0.08113 -0.04543 -0.00368 0.03434 0.04454 0.06207 0.06937 0.08811 0.10087 0.11280 0.11966 0.12489 0.13344 0.13777 0.15037 0.15638 0.15919 0.18587 0.19167 0.19867 0.20509 0.21120 0.21766 0.22454 0.23056 0.24056 0.24731 0.25608 0.25764 0.27450 0.28178 0.28636 0.29370 0.30133 0.30936 0.31831 0.32529 0.32743 0.34499 0.34929 0.35313 0.36116 0.36414 0.37003 0.37695 0.38250 0.39514 0.41186 0.41673 0.43364 0.44163 0.44972 0.46677 0.46728 0.47841 0.49473 0.49775 0.51032 0.52178 0.53293 0.55523 0.56562 0.59373 0.60504 0.61932 0.66536 0.66700 0.68999 0.70990 0.72703 0.73456 0.76018 0.76241 0.79588 0.82011 0.83922 0.84631 0.87688 0.88246 0.91638 0.92125 0.93933 0.96582 0.98340 0.99152 1.00572 1.01637 1.02993 1.04013 1.05861 1.09603 1.12226 1.14180 1.15165 1.15856 1.16932 1.19666 1.22828 1.30424 1.36708 1.45986 1.48272 1.64730 1.69817 1.74504 22.24517 22.44575 22.50084 22.52260 22.55834 22.56615 22.60050 22.63624 22.66403 22.68199 22.73272 22.76703 31.50261 41.50609 41.52074 41.57550 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 O O O N C C C C C C C C C C C C H H H H H H H H H -0.400122 -0.265321 -0.271341 -0.240234 -0.360403 0.087762 -0.522595 0.097686 0.001109 0.138682 0.138052 0.276581 -0.344211 -0.366161 -0.225424 -0.218901 0.262145 0.262115 0.265607 0.265633 0.280948 0.274680 0.237370 0.237869 0.388475 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 O N C C C C C C C C C C C C -0.011648 -0.265321 -0.271341 -0.240234 0.163858 0.087762 0.008644 0.097686 0.001109 0.138682 0.138052 0.276581 -0.063263 -0.091480 0.012444 0.018469 0.00000 4.20361392e-02 -9.90293936e-02 6.65348329e-04 2.42869754e+02 -4.27054763e+00 1.62482860e+02 1.40734915e-03 -2.31434284e-03 6.31298940e+01 -9.7239 -9.6036 -0.0011 -0.0009 -0.0008 3.2421 64.8054 95.5020 111.3892 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 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 64.8027 95.4976 111.3863 135.6543 176.4762 195.5321 244.6238 248.9573 325.0357 359.5788 366.9235 427.8376 428.7884 460.1888 473.4711 509.4675 552.0587 581.9942 648.8563 663.5002 679.7659 685.6414 690.1328 777.6571 787.8471 793.8844 821.2741 859.7295 862.9513 909.5794 990.7559 991.4664 1006.3413 1012.5058 1028.9431 1031.6002 1054.8278 1097.2153 1166.0423 1168.1063 1176.5651 1204.7592 1208.4968 1258.8080 1273.0595 1278.7540 1299.1907 1340.2696 1379.9424 1391.2594 1427.0450 1441.2799 1448.5235 1483.8481 1498.3978 1547.2741 1576.4541 1584.1175 1618.8109 1637.8025 3022.3604 3031.3974 3073.2398 3091.9918 3118.9480 3137.8665 3152.2101 3165.0955 3174.9854 3.1107 3.2694 3.7505 5.8431 5.5397 7.0154 5.0048 5.7264 8.4607 6.5027 8.0791 7.6512 3.4349 4.4157 8.3363 7.5834 3.0108 7.1010 6.3804 3.8969 6.0910 3.6740 7.2689 1.1651 2.4329 1.5925 1.5579 6.0518 7.6384 1.4488 1.3734 3.1069 5.2509 1.3438 2.5688 1.8785 4.0024 2.5060 1.8163 1.2073 1.3882 1.0765 2.3984 1.5523 2.1879 1.9487 2.7906 2.2324 2.6659 8.3002 2.2045 1.2446 2.3358 1.5363 2.1858 6.7815 9.6391 5.2554 6.8044 8.3355 1.0592 1.0615 1.1049 1.1042 1.0682 1.0863 1.0901 1.0953 1.0999 0.0077 0.0176 0.0274 0.0634 0.1017 0.1580 0.1765 0.2091 0.5266 0.4954 0.6409 0.8252 0.3721 0.5510 1.1011 1.1597 0.5406 1.4171 1.5827 1.0108 1.6583 1.0176 2.0398 0.4151 0.8897 0.5913 0.6191 2.6355 3.3514 0.7062 0.7943 1.7994 3.1331 0.8116 1.6024 1.1778 2.6238 1.7775 1.4550 0.9706 1.1322 0.9206 2.0638 1.4493 2.0891 1.8775 2.7752 2.3627 2.9909 9.4657 2.6451 1.5232 2.8876 1.9930 2.8915 9.5655 14.1139 7.7702 10.5058 13.1736 5.7005 5.7470 6.1486 6.2195 6.1226 6.3017 6.3821 6.4648 6.5326 2.6208 6.4509 0.8856 0.7308 2.2155 3.7383 0.0153 9.2662 6.9011 4.2000 0.2005 2.1254 3.0294 0.0276 1.8082 15.9934 8.0141 8.6382 0.6694 8.4604 16.6852 22.4616 11.7523 82.0484 71.0314 39.7010 15.0353 2.7376 4.2138 0.0468 3.5169 9.5623 1.6738 0.3770 6.4659 2.1358 74.1097 6.9335 2.7131 0.2025 8.6038 0.0934 0.7628 4.0559 154.2842 59.7384 113.9675 61.3449 195.9737 47.4672 48.9059 2.9521 13.5534 49.2049 18.8814 63.6386 380.4300 279.3891 5.0960 57.7252 8.6420 13.8747 0.8363 13.4949 87.9647 4.4131 6.7058 6.0272 21.0344 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.14 0.00 0.00 0.06 0.00 0.00 -0.11 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 -0.07 0.00 0.00 0.25 0.00 0.00 0.06 0.00 0.00 -0.07 0.00 0.00 -0.11 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 0.00 0.08 0.00 0.00 -0.01 0.00 0.00 0.15 0.00 0.00 0.11 -0.10 -0.17 -0.18 0.10 0.17 -0.18 -0.27 0.00 0.46 0.27 0.00 0.46 0.00 0.00 0.11 0.00 0.00 -0.04 0.00 0.00 0.16 0.00 0.00 0.25 0.00 0.00 -0.11 0.00 0.00 -0.10 0.00 0.00 -0.08 0.00 0.00 -0.19 0.00 0.00 0.08 0.00 0.00 0.29 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 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