Gaussian 09 GINC-KIMIK2073 CBGUSER 000263790 EM64L-G09RevD.01 6-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 206.13659999999993 0 1 AuxInfo=1/0/N:16,15,14,7,8,11,12,13,10,6,9,4,3,5,1,2/E:(4,5)(6,7)(15,16)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:29O1O1NN2NC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;;s3;s1s2;s3;s6;s6;s5;s4;s7s9;s8s9;s10;s10;s13;s13;s7;s8;s11;s12;s3;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18940.inp" -scrdir="/scratch/" chk=000263790.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 000263790 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R29 1 2 3 3 3 4 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 14 15 15 15 16 16 5 5 4 6 21 10 9 7 8 11 17 12 18 11 12 13 14 19 20 15 16 22 23 24 25 26 27 28 29 1.2236 1.2227 1.3732 1.4051 1.0227 1.3037 1.4624 1.4207 1.4177 1.3865 1.087 1.3834 1.0929 1.4076 1.4115 1.4986 1.4971 1.0967 1.0968 1.4923 1.3334 1.099 1.0994 1.1015 1.0984 1.1025 1.0981 1.0801 1.08 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 3 1 1 2 3 3 7 6 6 11 6 6 12 5 5 11 4 4 13 7 7 9 8 8 9 10 10 15 10 10 10 22 22 23 13 13 13 25 25 26 13 13 28 3 3 3 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 14 14 14 15 15 15 15 15 15 16 16 16 6 21 21 10 2 9 9 7 8 8 11 17 17 12 18 18 11 12 12 13 14 14 9 19 19 9 20 20 15 16 16 22 23 24 23 24 24 25 26 27 26 27 27 28 29 29 118.4907 122.0534 119.431 121.1986 124.1628 117.8369 118.0003 117.0546 122.6875 120.2574 119.5374 120.8071 119.6556 119.6758 119.6761 120.648 119.6978 119.7221 120.5801 115.7589 128.0267 116.2138 119.9831 120.7279 119.289 119.9662 120.8595 119.1743 114.4973 120.8002 124.6986 111.8847 111.7961 111.7787 108.3851 106.4413 106.2332 111.8274 110.537 112.5049 107.1488 107.4365 107.1112 123.3645 123.6612 112.9695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 21 4 4 21 21 3 3 1 1 2 2 3 3 8 8 3 3 7 7 6 6 17 17 6 6 18 18 5 5 12 12 5 5 11 11 4 4 14 14 4 4 4 13 13 13 10 10 10 16 16 16 10 10 15 15 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 4 4 6 6 6 6 10 10 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 10 10 7 8 7 8 13 14 11 12 11 12 11 17 11 17 12 18 12 18 9 19 9 19 9 20 9 20 7 19 7 19 8 20 8 20 15 16 15 16 22 23 24 22 23 24 25 26 27 25 26 27 28 29 28 29 179.1197 0.9431 -179.7072 0.5563 -1.4816 178.7819 179.5708 -0.1347 0.0817 -179.8915 -179.8972 0.1296 -179.6284 0.3356 0.1149 -179.9211 179.6284 -0.4908 -0.0999 179.7808 -0.0337 179.9703 -179.9981 0.0059 0.004 179.9873 -179.8756 0.1077 179.9648 -0.0392 -0.0623 179.9337 -179.9496 0.0669 0.0775 -179.906 -81.5342 99.1455 98.2072 -81.1131 60.7176 -61.065 179.9891 -118.9867 119.2307 0.2847 -54.2964 64.9934 -175.3167 124.9935 -115.7167 3.9732 179.0415 -1.8086 -0.2062 178.9437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 174 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6476 LenP2D= 21350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.54D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00600 0.00849 0.00866 0.01584 0.01613 0.01636 0.01654 0.01704 0.01792 0.01814 0.01885 0.02011 0.02015 0.02090 0.02111 0.02155 0.02170 0.02933 0.03213 0.04190 0.07053 0.07143 0.07225 0.07346 0.10047 0.13398 0.15402 0.15965 0.15998 0.15999 0.16000 0.16002 0.16015 0.16035 0.16047 0.16131 0.16158 0.16468 0.21611 0.22002 0.22267 0.23260 0.24196 0.24986 0.24994 0.25008 0.25241 0.26050 0.27314 0.29392 0.31982 0.32548 0.33185 0.33387 0.33468 0.33791 0.33854 0.33917 0.34046 0.34054 0.34462 0.34612 0.35121 0.35678 0.35947 0.37940 0.40265 0.41169 0.42601 0.43482 0.43990 0.44216 0.44778 0.46139 0.49265 0.50444 0.61408 0.68168 0.82114 0.93990 RFO step: Lambda=-1.61679243D-07. 1 2 3 0.00162292 0.00000278 0.00000000 0.00000268 0.00000004 0.00000004 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 R29 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 2.45107 2.44967 2.60414 2.64256 1.94260 2.51839 2.77369 2.69559 2.69385 2.64777 2.07276 2.64813 2.06290 2.67546 2.67681 2.80022 2.87334 2.06536 2.06589 2.87371 2.58745 2.09598 2.09548 2.07377 2.08707 2.08711 2.08378 2.06869 2.06814 2.10235 2.11857 2.06226 2.06636 2.15720 2.06259 2.06339 2.07301 2.11777 2.09240 2.09945 2.09415 2.08958 2.09082 2.07284 2.11952 2.08163 2.08591 2.11564 2.00982 2.13209 2.14127 2.07974 2.12294 2.08050 2.08831 2.11777 2.07711 2.04275 2.13842 2.10202 1.94106 1.94193 1.95713 1.88245 1.86737 1.86988 1.93554 1.93536 1.93148 1.85869 1.90036 1.90049 2.10173 2.15920 2.02226 -3.14028 0.00389 -3.13739 0.00416 0.00170 -3.13993 -3.13614 0.00255 -0.00179 3.14002 3.13982 -0.00156 3.14156 0.00007 0.00001 -3.14148 -3.14153 -0.00005 0.00002 3.14150 -0.00002 -3.14146 3.14147 0.00003 -0.00003 3.14146 -3.14152 -0.00003 -3.14138 0.00007 0.00000 3.14145 3.14140 -0.00009 0.00003 -3.14147 -0.00992 3.12877 3.13459 -0.00990 1.02444 -1.07460 3.11461 -2.12027 2.06388 -0.03010 -1.02905 1.03220 -3.14000 2.11537 -2.10656 0.00443 -3.13900 0.00016 -0.00040 3.13875 -0.00004 -0.00003 0.00005 0.00001 -0.00002 0.00015 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00004 0.00000 0.00002 0.00002 -0.00011 -0.00001 0.00001 0.00000 0.00004 0.00004 -0.00004 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00010 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00004 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00011 -0.00010 0.00002 -0.00002 0.00005 0.00001 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00006 0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00010 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00004 -0.00002 0.00000 -0.00003 0.00005 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00005 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00004 0.00005 0.00001 -0.00006 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00010 0.00011 0.00000 -0.00011 0.00001 0.00000 0.00014 -0.00003 0.00012 -0.00004 -0.00003 -0.00004 0.00006 -0.00008 0.00001 -0.00003 0.00003 0.00000 -0.00011 -0.00027 -0.00030 -0.00017 -0.00020 -0.00031 -0.00022 -0.00001 -0.00001 0.00008 0.00008 -0.00004 -0.00005 -0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00004 0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00009 -0.00017 -0.00017 -0.00025 0.00116 0.00124 0.00134 0.00125 0.00133 0.00143 0.00181 0.00181 0.00167 0.00188 0.00188 0.00175 -0.00011 -0.00006 -0.00019 -0.00014 -0.00003 -0.00003 0.00011 0.00001 -0.00004 0.00020 0.00001 0.00002 0.00000 -0.00005 0.00000 -0.00007 0.00001 0.00005 0.00006 -0.00027 -0.00002 0.00001 0.00001 0.00010 0.00006 -0.00009 0.00009 -0.00001 -0.00002 0.00001 0.00005 -0.00001 -0.00004 -0.00003 0.00010 -0.00007 0.00041 -0.00003 0.00002 0.00001 0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00008 0.00005 -0.00013 -0.00007 0.00001 0.00006 0.00007 0.00000 -0.00007 0.00008 -0.00001 -0.00008 -0.00003 0.00035 -0.00032 0.00016 -0.00010 0.00018 0.00016 -0.00016 -0.00025 0.00007 -0.00005 0.00000 0.00002 0.00008 -0.00011 -0.00012 0.00012 0.00000 -0.00037 -0.00037 0.00003 0.00013 0.00002 0.00013 0.00005 0.00052 0.00003 0.00003 0.00002 0.00002 0.00010 0.00007 0.00000 -0.00003 -0.00008 -0.00008 0.00002 0.00003 -0.00003 0.00001 0.00000 0.00005 -0.00001 -0.00003 -0.00002 -0.00004 0.00003 -0.00001 0.00004 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00056 0.00053 0.00009 0.00006 0.00238 0.00213 0.00240 0.00288 0.00264 0.00291 0.00137 0.00141 0.00123 0.00140 0.00144 0.00126 -0.00036 -0.00026 -0.00039 -0.00029 -0.00001 -0.00002 0.00012 0.00000 -0.00003 0.00014 0.00003 0.00002 0.00000 -0.00004 0.00001 -0.00005 0.00001 0.00003 0.00004 -0.00017 -0.00002 0.00001 0.00001 0.00010 0.00001 -0.00005 0.00007 0.00000 -0.00006 0.00006 0.00004 0.00001 -0.00003 -0.00004 0.00009 -0.00005 0.00037 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00005 0.00004 -0.00009 -0.00002 0.00002 0.00000 0.00005 0.00001 -0.00006 0.00006 0.00000 -0.00006 -0.00004 0.00024 -0.00021 0.00016 -0.00020 0.00018 0.00016 -0.00002 -0.00028 0.00019 -0.00008 -0.00003 -0.00003 0.00013 -0.00019 -0.00012 0.00009 0.00003 -0.00037 -0.00048 -0.00025 -0.00017 -0.00014 -0.00007 -0.00026 0.00029 0.00002 0.00002 0.00010 0.00010 0.00006 0.00002 -0.00001 -0.00006 -0.00007 -0.00006 0.00001 0.00002 0.00000 0.00002 0.00004 0.00006 0.00001 -0.00003 0.00000 -0.00004 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00047 0.00037 -0.00008 -0.00019 0.00354 0.00337 0.00374 0.00413 0.00396 0.00434 0.00318 0.00322 0.00290 0.00329 0.00332 0.00301 -0.00047 -0.00033 -0.00058 -0.00043 2.45106 2.44965 2.60426 2.64257 1.94257 2.51853 2.77372 2.69561 2.69385 2.64773 2.07277 2.64808 2.06290 2.67549 2.67685 2.80005 2.87331 2.06537 2.06589 2.87381 2.58745 2.09593 2.09555 2.07377 2.08701 2.08717 2.08382 2.06870 2.06811 2.10231 2.11866 2.06221 2.06673 2.15717 2.06261 2.06340 2.07303 2.11778 2.09237 2.09946 2.09414 2.08958 2.09083 2.07282 2.11953 2.08169 2.08596 2.11555 2.00981 2.13211 2.14127 2.07979 2.12295 2.08044 2.08837 2.11777 2.07705 2.04271 2.13866 2.10181 1.94122 1.94173 1.95732 1.88260 1.86736 1.86960 1.93574 1.93528 1.93146 1.85867 1.90049 1.90030 2.10161 2.15929 2.02229 -3.14065 0.00341 -3.13764 0.00399 0.00156 -3.14000 -3.13640 0.00285 -0.00177 3.14003 3.13992 -0.00147 -3.14156 0.00009 0.00000 -3.14153 3.14158 -0.00010 0.00003 3.14152 -0.00002 -3.14144 3.14151 0.00009 -0.00002 3.14143 -3.14152 -0.00006 -3.14136 0.00007 0.00002 3.14145 3.14138 -0.00007 0.00000 -3.14146 -0.00944 3.12914 3.13451 -0.01009 1.02798 -1.07123 3.11836 -2.11614 2.06784 -0.02576 -1.02587 1.03542 -3.13710 2.11866 -2.10324 0.00743 -3.13947 -0.00017 -0.00098 3.13832 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000027 0.008176 0.001623 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.982244e-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 R29 1 2 3 3 3 4 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 14 15 15 15 16 16 5 5 4 6 21 10 9 7 8 11 17 12 18 11 12 13 14 19 20 15 16 22 23 24 25 26 27 28 29 1.2971 1.2963 1.3781 1.3984 1.028 1.3327 1.4678 1.4264 1.4255 1.4011 1.0969 1.4013 1.0916 1.4158 1.4165 1.4818 1.5205 1.0929 1.0932 1.5207 1.3692 1.1091 1.1089 1.0974 1.1044 1.1044 1.1027 1.0947 1.0944 -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 = -0.0001|-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 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 4 4 6 3 1 1 2 3 3 7 6 6 11 6 6 12 5 5 11 4 4 13 7 7 9 8 8 9 10 10 15 10 10 10 22 22 23 13 13 13 25 25 26 13 13 28 3 3 3 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 14 14 14 15 15 15 15 15 15 16 16 16 6 21 21 10 2 9 9 7 8 8 11 17 17 12 18 18 11 12 12 13 14 14 9 19 19 9 20 20 15 16 16 22 23 24 23 24 24 25 26 27 26 27 27 28 29 29 120.456 121.3849 118.159 118.3937 123.5986 118.1779 118.2235 118.7749 121.3392 119.886 120.2896 119.986 119.7244 119.7953 118.7652 121.4395 119.2686 119.5141 121.2172 115.1544 122.1595 122.6858 119.1604 121.6356 119.2039 119.6514 121.3392 119.0094 117.0407 122.5222 120.4368 111.2145 111.2645 112.1356 107.8563 106.9927 107.1363 110.8983 110.8879 110.6659 106.4953 108.8827 108.8899 120.4201 123.713 115.8667 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 21 4 4 21 21 3 3 1 1 2 2 3 3 8 8 3 3 7 7 6 6 17 17 6 6 18 18 5 5 12 12 5 5 11 11 4 4 14 14 4 4 4 13 13 13 10 10 10 16 16 16 10 10 15 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 4 4 6 6 6 6 10 10 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 10 10 7 8 7 8 13 14 11 12 11 12 11 17 11 17 12 18 12 18 9 19 9 19 9 20 9 20 7 19 7 19 8 20 8 20 15 16 15 16 22 23 24 22 23 24 25 26 27 25 26 27 28 29 28 -179.9247 0.2231 -179.7595 0.2381 0.0974 -179.905 -179.6875 0.1462 -0.1024 179.9096 179.8984 -0.0896 -180.0018 0.0042 0.0006 -179.9935 180.0033 -0.0027 0.0009 179.9949 -0.0011 -179.9926 179.993 0.0015 -0.0019 179.9923 -179.9957 -0.0015 -179.9877 0.0041 0.0 179.9918 179.9892 -0.0052 0.0015 -179.9929 -0.5683 179.2656 179.599 -0.5672 58.6962 -61.5698 178.4542 -121.4827 118.2514 -1.7246 -58.9604 59.1405 -179.9089 121.202 -120.6971 0.2536 -179.8514 0.009 -0.0231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.13659999999993 AuxInfo=1/0/N:16,15,14,7,8,11,12,13,10,6,9,4,3,5,1,2/E:(4,5)(6,7)(15,16)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:29O1O1NN2NC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;;s3;s1s2;s3;s6;s6;s5;s4;s7s9;s8s9;s10;s10;s13;s13;s7;s8;s11;s12;s3;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.161585 0.000000 6.310072 6.334481 0.000000 7.277776 6.942892 1.373226 0.000000 1.223596 1.222705 5.656572 6.464620 0.000000 4.944635 4.945434 1.405077 2.387632 4.252781 0.000000 4.120263 4.723258 2.410071 3.665454 3.753383 1.420680 0.000000 4.722588 4.122488 2.477023 2.825820 3.753481 1.417692 2.461284 0.000000 2.303706 2.304925 4.194274 5.030124 1.462432 2.790349 2.419563 2.420079 0.000000 8.529595 8.246508 2.332379 1.303665 7.751948 3.593621 4.742093 4.128646 6.307978 0.000000 2.734787 3.574133 3.683114 4.811676 2.481891 2.425438 1.386470 2.818611 1.407611 5.984895 0.000000 3.577468 2.740158 3.724760 4.208203 2.485499 2.421941 2.818594 1.383441 1.411455 5.511475 2.448487 0.000000 9.574418 9.005125 3.671634 2.375565 8.680044 4.754403 6.035336 4.933990 7.289151 1.498574 7.179716 6.284663 0.000000 9.220128 9.239554 2.937281 2.519043 8.593680 4.341269 5.177999 5.213564 7.131312 1.497121 6.535529 6.560948 2.543451 0.000000 10.007870 9.318457 4.405708 3.155407 9.074310 5.361920 6.654058 5.392486 7.735715 2.515416 7.724511 6.672079 1.492312 3.448175 0.000000 10.264063 9.614094 4.521065 3.266268 9.345182 5.544502 6.822112 5.637427 7.987222 2.463705 7.931677 6.941977 1.333357 3.274291 2.504047 0.000000 4.777862 5.679660 2.635681 4.004747 4.623845 2.186680 1.086963 3.450068 3.403982 4.867983 2.143622 3.905557 6.284473 4.980307 6.959859 7.082284 0.000000 5.693292 4.799323 2.727600 2.507606 4.639769 2.176827 3.448458 1.092927 3.417280 3.729483 3.911427 2.156367 4.235853 5.025031 4.623855 4.883208 4.351204 0.000000 2.420704 3.900725 4.571213 5.787477 2.687056 3.428542 2.163093 3.915030 2.166701 6.901610 1.096712 3.435614 8.163032 7.303992 8.721198 8.918080 2.484662 5.007919 0.000000 3.903585 2.425973 4.632502 4.888558 2.689362 3.425538 3.915009 2.161792 2.168943 6.168081 3.434224 1.096761 6.735883 7.346786 7.022753 7.318040 5.001938 2.503141 4.327506 0.000000 6.687421 6.998777 1.022699 2.102931 6.193071 2.105312 2.581247 3.389443 4.754633 2.603212 3.962986 4.526133 4.084541 2.638470 4.871104 4.917367 2.362359 3.742606 4.673014 5.505300 0.000000 9.080218 9.248557 3.001769 2.900577 8.532917 4.353459 5.017067 5.352909 7.085856 2.162320 6.380327 6.643775 3.282458 1.098967 3.824642 4.224309 4.701965 5.298020 7.071334 7.490435 2.518906 0.000000 9.073580 9.240533 3.006471 2.901331 8.525656 4.349770 5.014237 5.345888 7.079149 2.161528 6.375740 6.635789 3.283401 1.099360 4.407863 3.717770 4.701948 5.289467 7.067480 7.481067 2.516896 1.782817 0.000000 10.306969 10.260141 4.006314 3.397051 9.654063 5.403419 6.278029 6.186522 8.192142 2.162968 7.631786 7.554359 2.587825 1.101520 3.396517 3.104991 6.071182 5.881634 8.405475 8.283692 3.738191 1.762474 1.760393 0.000000 10.334518 9.814302 4.600789 3.543227 9.478393 5.657582 6.827815 5.887386 8.116667 2.763589 7.962593 7.174391 2.156976 3.277704 1.098446 3.255441 7.000302 5.258807 8.895024 7.620833 4.883735 3.390509 4.347765 3.122305 0.000000 9.286120 8.482020 4.186790 2.998517 8.311763 4.901871 6.219486 4.732393 7.037040 2.826205 7.161518 5.921065 2.143997 3.991093 1.102455 3.195193 6.658393 3.923339 8.182908 6.189508 4.815245 4.238811 4.915834 4.191506 1.770910 0.000000 10.917851 10.088788 5.441620 4.140323 9.934834 6.354567 7.682856 6.258312 8.635699 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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|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|V|V -18.77763 -18.77732 -14.20370 -14.07618 -14.04660 -9.97521 -9.95681 -9.95171 -9.92837 -9.92615 -9.92577 -9.92495 -9.92102 -9.91768 -9.89839 -9.89434 -1.15363 -0.98184 -0.95870 -0.83024 -0.79781 -0.74554 -0.71553 -0.70497 -0.68645 -0.63446 -0.63065 -0.59811 -0.56181 -0.53952 -0.52353 -0.49877 -0.48536 -0.47469 -0.45450 -0.43949 -0.42722 -0.42479 -0.41342 -0.41235 -0.39714 -0.39063 -0.38594 -0.38381 -0.37598 -0.37158 -0.33607 -0.33558 -0.32337 -0.31761 -0.26829 -0.25999 -0.24907 -0.24594 -0.24075 -0.23513 -0.22448 -0.19679 -0.10565 -0.05793 -0.04979 -0.02832 -0.01144 0.02748 0.07787 0.07957 0.09706 0.09811 0.11119 0.12278 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7.105202 2.560702 7.276099 5.919897 1.520703 3.988054 0.000000 11.024228 10.504499 4.822274 3.650484 10.111027 6.049492 7.252897 6.359763 8.694272 2.500425 8.491029 7.740467 1.369217 3.041663 2.509363 0.000000 4.832591 5.774024 2.662094 4.037630 4.651327 2.191300 1.096858 3.462298 3.425441 4.863519 2.165716 3.929530 6.279130 4.755843 6.760496 7.348175 0.000000 5.787918 4.856861 2.688651 2.493201 4.668435 2.172900 3.449115 1.091638 3.436983 3.767835 3.934876 2.179728 4.313789 4.973128 3.741753 5.682671 4.352779 0.000000 2.427203 3.974301 4.610785 5.839396 2.686557 3.454305 2.182697 3.936083 2.170016 6.939203 1.092941 3.447995 8.213199 7.130168 8.328884 9.428758 2.518356 5.027556 0.000000 3.977103 2.433247 4.635976 4.917589 2.689003 3.447529 3.925442 2.180001 2.168770 6.238458 3.446749 1.093220 6.851672 7.290474 6.163673 8.219936 5.022293 2.539312 4.331711 0.000000 6.754128 7.069160 1.027982 2.105061 6.212242 2.090218 2.593076 3.376538 4.767096 2.564140 3.989049 4.534143 4.032092 2.420630 4.788070 5.004500 2.376620 3.708935 4.709901 5.510245 0.000000 8.846133 9.071701 2.794776 2.837787 8.280341 4.103347 4.722318 5.158038 6.833146 2.182351 6.100938 6.441771 3.373598 1.109143 4.623964 3.820131 4.373393 5.148670 6.779516 7.314702 2.233304 0.000000 8.888262 9.110093 2.830601 2.856248 8.320820 4.141838 4.764063 5.192568 6.873343 2.182781 6.142800 6.478446 3.355221 1.108882 4.616170 3.781728 4.414922 5.177293 6.821718 7.349238 2.273828 1.792784 0.000000 10.214428 10.248906 3.879488 3.403862 9.554989 5.277813 6.089258 6.145773 8.087447 2.184867 7.472680 7.516900 2.744146 1.097390 4.248361 2.615512 5.813583 5.895872 8.216076 8.289528 3.507225 1.773667 1.775100 0.000000 8.976613 7.996325 3.981677 2.707268 7.879071 4.589881 5.990767 4.227932 6.624606 2.846336 6.879213 5.411614 2.174973 4.297235 1.104431 3.243983 6.533884 3.280387 7.941082 5.606077 4.742927 4.694131 5.020370 4.688316 0.000000 8.964796 7.984620 3.975484 2.701753 7.867349 4.580962 5.980768 4.218715 6.613372 2.847472 6.868079 5.401317 2.174855 4.301706 1.104449 3.241042 6.524451 3.272927 7.929561 5.596292 4.737817 5.019820 4.693094 4.705716 1.769820 0.000000 10.488679 9.453982 5.211633 3.835606 9.377451 5.992696 7.398204 5.691607 8.121893 3.493487 8.353347 6.885994 2.170725 4.799806 1.102688 2.607744 7.860832 4.710778 9.413445 7.028537 5.849559 5.474765 5.459314 4.855681 1.795538 1.795633 0.000000 11.830465 11.148729 5.775732 4.519606 10.854524 6.928240 8.192997 7.079982 9.473295 3.494350 9.380468 8.424422 2.142665 4.136357 2.718778 1.094703 8.357441 6.292115 10.352811 8.795172 6.041158 4.891527 4.851531 3.659012 3.495666 3.491035 2.346772 0.000000 11.420264 11.099420 5.066294 4.098388 10.596513 6.398139 7.467537 6.919441 9.147843 2.793966 8.782034 8.319427 2.176216 2.741915 3.532869 1.094412 7.401115 6.370605 9.647590 8.901941 5.024762 3.491767 3.441872 1.966971 4.200001 4.196479 3.702156 1.855124 0.000000 1.6251453 0.1871455 0.1681782 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= 181 181 181 181 181 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6464 LenP2D= 21375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.65D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -740.173862380396 -740.322816369029 -0.148953988633 -740.533902243288 -0.211085874258 -740.550975992885 -0.017073749597 -740.570217989919 -0.019241997034 -740.575697196000 -0.005479206081 -740.577408727618 -0.001711531618 -740.577765544418 -0.000356816801 -740.577775136084 -0.000009591666 -740.577776973542 -0.000001837458 -740.577848057263 -0.000071083721 -740.577848184836 -0.000000127573 -740.577848158407 0.000000026429 -740.577848253244 -0.000000094837 -740.577848263936 -0.000000010692 -740.577848265823 -0.000000001887 -740.577848265936 -0.000000000113 -740.577848265970 -0.000000000034 -740.577848265961 0.000000000010 -740.577848266 19 7.380162220661e+02 -3.729648215602e+03 1.249818162393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.26776279e+00 1.48373801e+00 1.20964619e-01 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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.065160185 0.072298348 0.002566799 -0.018060588 -0.096066379 -0.001598519 -0.005015319 -0.006655811 -0.000437324 -0.005807242 -0.008014819 0.001200276 0.066523727 0.019574488 -0.000757088 0.008988756 0.013437334 0.000645439 0.004662957 -0.004042498 -0.000225999 0.016691712 -0.001831060 -0.000335997 0.012494719 0.000832212 -0.000201248 0.009615808 -0.007112091 -0.004006993 -0.015898526 0.006181466 0.000310056 -0.015066612 -0.009050562 0.000056089 -0.011095787 0.005677779 0.010815781 0.004397563 0.010942277 0.000899339 0.003672790 -0.010363231 0.008536306 0.010060380 -0.006269187 -0.017992173 0.002709246 0.005708614 0.000116301 0.000852979 0.002318807 0.000017080 0.000737971 -0.002145346 -0.000058627 -0.000052636 0.002244684 0.000032087 -0.000162079 0.004311437 0.000148608 -0.003614417 0.005209271 0.004419326 -0.003402878 0.004692957 -0.004016078 -0.000874406 -0.002838997 -0.000131074 0.000590649 0.004417370 0.004119782 -0.003321826 0.000668598 0.001336414 0.003343502 -0.002491958 -0.001492842 0.008060965 -0.009219370 0.004259975 -0.005871221 0.007585664 -0.008225696 0.096066379 0.017673280 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -740.607732266392 -740.607755156264 -0.000022889872 -740.607755061892 0.000000094372 -740.607755188882 -0.000000126990 -740.607755195643 -0.000000006761 -740.607755216561 -0.000000020917 -740.607755217659 -0.000000001099 -740.607755217736 -0.000000000077 -740.607755217749 -0.000000000013 -740.607755218 9 7.371256713998e+02 -3.715656649052e+03 1.243321672351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 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 V V -18.781869 -18.781707 -14.193722 -14.085781 -14.053576 -9.982032 -9.966332 -9.962881 -9.936774 -9.935901 -9.934828 -9.933308 -9.927590 -9.925388 -9.909042 -9.895355 -1.089362 -0.963536 -0.933632 -0.831929 -0.797281 -0.744023 -0.713479 -0.706434 -0.688408 -0.636283 -0.624753 -0.602138 -0.569864 -0.543980 -0.524795 -0.500098 -0.473504 -0.452697 -0.451686 -0.441541 -0.435540 -0.424665 -0.417703 -0.409906 -0.401386 -0.388034 -0.383186 -0.379091 -0.372317 -0.371854 -0.336368 -0.334844 -0.328926 -0.327376 -0.282966 -0.256794 -0.251943 -0.248220 -0.245580 -0.240993 -0.221545 -0.197156 -0.123054 -0.085530 -0.060605 -0.025852 0.011129 0.021306 0.065745 0.077619 0.084560 0.088000 0.101195 0.103785 0.111883 0.120914 0.133277 0.136307 0.146621 0.149207 0.151884 0.152988 0.160140 0.171305 0.173153 0.177062 0.191007 0.200504 0.213921 0.217123 0.224700 0.247296 0.249148 0.255824 0.256141 0.264509 0.300704 0.309897 0.311322 0.313990 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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 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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|28 H 1S|2S|29 H 1S|2S 1.13275 0.85885 0.98920 0.92997 1.13318 1.09294 1.06191 0.33293 0.31713 0.38096 1.13276 0.85884 0.98949 0.92997 1.34939 0.90026 1.03810 0.44856 0.21192 0.36746 1.15913 0.83109 0.82439 0.76150 0.94951 0.97462 1.17480 0.12275 0.19371 0.45051 1.15987 0.83008 0.89570 0.80185 0.90470 1.07081 0.89980 -0.03159 0.19962 0.28325 1.15966 0.83048 0.89309 0.64767 0.99947 0.94600 0.96475 0.16616 0.07414 0.30123 1.17442 0.81408 0.77374 0.29372 0.83591 0.93917 0.79196 -0.07451 -0.20033 0.15993 1.17431 0.81415 0.74497 0.55377 0.90965 0.91478 0.81103 0.08580 0.13517 0.25799 1.17432 0.81412 0.74957 0.54906 0.94181 0.90076 0.79008 0.08000 0.11241 0.22901 1.17435 0.81406 0.76486 0.35490 0.78800 0.93242 0.86740 -0.07857 -0.20321 0.20049 1.17440 0.81407 0.76588 0.39111 0.86771 0.89309 0.79592 -0.01457 0.04628 0.20986 1.17439 0.81407 0.75650 0.55348 0.94645 0.91463 0.75037 0.11437 0.11279 0.20516 1.17440 0.81403 0.75564 0.56572 0.91641 0.94415 0.74902 0.06332 0.14277 0.21417 1.17449 0.81401 0.76591 0.34790 0.92097 0.87774 0.75372 -0.08881 -0.15785 0.18027 1.17416 0.81433 0.72091 0.72155 0.94538 0.87965 0.91875 0.27919 0.15042 0.19450 1.17420 0.81427 0.72598 0.72831 0.93514 0.86451 0.92684 0.21838 0.15750 0.22718 1.17441 0.81418 0.75044 0.63072 0.92847 0.92518 0.76093 0.14017 0.28355 0.28869 0.51353 0.25822 0.50939 0.20746 0.50680 0.20844 0.50671 0.20900 0.49446 0.20300 0.50515 0.25856 0.50488 0.25579 0.51029 0.23475 0.50671 0.25548 0.50664 0.25523 0.51119 0.27390 0.51296 0.25882 0.51569 0.27422 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.229812 -0.226753 -0.442001 -0.014086 0.017355 0.491907 -0.401639 -0.341159 0.385309 0.056244 -0.342224 -0.339624 0.411646 -0.798836 -0.772333 -0.696746 0.228255 0.283152 0.284753 0.284297 0.302545 0.236300 0.239329 0.254956 0.237815 0.238132 0.214912 0.228218 0.210089 0.00000 3.28824171e+00 1.40751863e+00 -5.58320361e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.3579 3.5776 -1.4191 9.2015 -120.9622 -84.5488 -97.2668 -1.6955 2.9009 -2.8437 -20.0362 16.3772 3.6591 -1.6955 2.9009 -2.8437 221.3767 8.9616 -32.3744 10.0357 33.7897 -42.4155 -26.1647 -2.2698 -16.8989 -13.3007 -7741.4383 -843.9341 -198.2003 -159.6151 307.7718 -77.5509 92.2046 199.5243 102.7231 -1274.4475 -1238.0382 -183.5998 29.4611 83.6086 -10.7946 0 -740.6077552 6.755E-9 4.406E-5 -14.8964505,12.176022,2.7204285,-1.2605479,2.1567252,-2.1142086 C01 [X(C11H13N3O2)] 3.2882417 1.4075186 -0.5583204 @ 0.000034721 -0.000021104 0.000004077 0.000018670 0.000027482 -0.000003675 -0.000025624 0.000035788 -0.000014029 -0.000096069 -0.000032710 0.000012482 -0.000044314 -0.000002630 0.000007413 0.000008164 -0.000012853 -0.000007732 -0.000037046 -0.000001423 -0.000003519 -0.000047956 -0.000012719 0.000011762 -0.000085292 -0.000015677 0.000009599 0.000196444 -0.000077469 -0.000032007 0.000074763 0.000011326 -0.000004342 0.000083159 0.000027098 -0.000006706 -0.000116601 0.000197454 -0.000020948 -0.000044405 -0.000021964 0.000101111 -0.000008018 -0.000026730 0.000011686 0.000061559 -0.000025481 -0.000001939 -0.000001312 -0.000002072 -0.000003991 0.000003711 0.000000484 0.000004156 -0.000008595 -0.000001207 -0.000002453 -0.000007625 -0.000001744 0.000004955 -0.000019269 -0.000014971 0.000008407 0.000054438 -0.000012496 -0.000018098 0.000000853 -0.000006701 -0.000039470 -0.000007501 0.000032430 -0.000031398 -0.000001221 0.000001898 0.000001753 0.000011338 -0.000006275 0.000006160 0.000009208 -0.000011039 0.000001240 -0.000010672 0.000001045 0.000010526 0.000004491 -0.000027741 -0.000005018 206.13659999999993 AuxInfo=1/0/N:16,15,14,7,8,11,12,13,10,6,9,4,3,5,1,2/E:(4,5)(6,7)(15,16)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:29O1O1NN2NC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;;s3;s1s2;s3;s6;s6;s5;s4;s7s9;s8s9;s10;s10;s13;s13;s7;s8;s11;s12;s3;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000263790 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H13N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.13659999999993 0 1 AuxInfo=1/0/N:16,15,14,7,8,11,12,13,10,6,9,4,3,5,1,2/E:(4,5)(6,7)(15,16)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:29O1O1NN2NC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;;s3;s1s2;s3;s6;s6;s5;s4;s7s9;s8s9;s10;s10;s13;s13;s7;s8;s11;s12;s3;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19848.inp" -scrdir="/scratch/" chk=000263790-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 000263790 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000167 0.000050 0.064434 0.012757 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.251310e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 994.6015521540 186 436 186 58 58 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.13659999999993 AuxInfo=1/0/N:16,15,14,7,8,11,12,13,10,6,9,4,3,5,1,2/E:(4,5)(6,7)(15,16)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:29O1O1NN2NC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;;s3;s1s2;s3;s6;s6;s5;s4;s7s9;s8s9;s10;s10;s13;s13;s7;s8;s11;s12;s3;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285525 0.000000 6.385828 6.398210 0.000000 7.377316 7.016690 1.378054 0.000000 1.297050 1.296312 5.676293 6.503758 0.000000 5.022728 5.022710 1.398385 2.409993 4.278230 0.000000 4.174530 4.802307 2.431177 3.700396 3.768320 1.426446 0.000000 4.809246 4.181018 2.461945 2.838466 3.775016 1.425522 2.468457 0.000000 2.373743 2.373688 4.208555 5.065081 1.467773 2.810458 2.429162 2.436030 0.000000 8.631297 8.347365 2.328449 1.332676 7.805657 3.613236 4.759139 4.170842 6.354485 0.000000 2.773957 3.652507 3.715811 4.861510 2.488125 2.452361 1.401142 2.843565 1.415791 6.026443 0.000000 3.655570 2.780114 3.732011 4.239136 2.491854 2.445625 2.832684 1.401328 1.416505 5.571082 2.467744 0.000000 9.709077 9.137875 3.657006 2.377096 8.766494 4.785701 6.059917 5.003965 7.363341 1.481812 7.237909 6.378004 0.000000 9.117511 9.187268 2.798316 2.499022 8.468398 4.194861 4.994842 5.125545 7.001580 1.520503 6.376170 6.476813 2.634614 0.000000 9.478099 8.563170 4.116110 2.743659 8.402306 4.897689 6.298709 4.669185 7.105203 2.560703 7.276100 5.919897 1.520703 3.988054 0.000000 11.024227 10.504499 4.822274 3.650484 10.111026 6.049492 7.252897 6.359762 8.694271 2.500426 8.491030 7.740466 1.369217 3.041663 2.509362 0.000000 4.832591 5.774025 2.662094 4.037630 4.651327 2.191299 1.096858 3.462298 3.425441 4.863518 2.165717 3.929530 6.279130 4.755842 6.760496 7.348174 0.000000 5.787918 4.856862 2.688651 2.493201 4.668435 2.172901 3.449115 1.091638 3.436983 3.767835 3.934877 2.179728 4.313789 4.973128 3.741753 5.682670 4.352780 0.000000 2.427202 3.974301 4.610784 5.839396 2.686557 3.454305 2.182697 3.936083 2.170016 6.939202 1.092940 3.447994 8.213198 7.130167 8.328884 9.428757 2.518356 5.027556 0.000000 3.977102 2.433247 4.635976 4.917589 2.689003 3.447529 3.925442 2.180001 2.168770 6.238458 3.446750 1.093221 6.851672 7.290473 6.163673 8.219935 5.022293 2.539312 4.331711 0.000000 6.754127 7.069160 1.027982 2.105061 6.212241 2.090217 2.593075 3.376537 4.767096 2.564139 3.989049 4.534143 4.032092 2.420630 4.788070 5.004500 2.376619 3.708935 4.709901 5.510245 0.000000 8.846133 9.071702 2.794777 2.837788 8.280341 4.103347 4.722318 5.158039 6.833147 2.182351 6.100939 6.441771 3.373598 1.109143 4.623964 3.820131 4.373393 5.148671 6.779516 7.314702 2.233305 0.000000 8.888261 9.110094 2.830602 2.856248 8.320820 4.141838 4.764063 5.192568 6.873343 2.182781 6.142800 6.478445 3.355221 1.108882 4.616170 3.781729 4.414921 5.177293 6.821717 7.349238 2.273829 1.792784 0.000000 10.214427 10.248907 3.879488 3.403862 9.554989 5.277812 6.089258 6.145773 8.087447 2.184867 7.472680 7.516900 2.744147 1.097391 4.248361 2.615513 5.813582 5.895872 8.216075 8.289528 3.507225 1.773667 1.775100 0.000000 8.976612 7.996325 3.981677 2.707268 7.879071 4.589880 5.990767 4.227931 6.624606 2.846336 6.879214 5.411613 2.174973 4.297235 1.104432 3.243982 6.533883 3.280387 7.941081 5.606077 4.742927 4.694131 5.020370 4.688316 0.000000 8.964796 7.984621 3.975485 2.701753 7.867349 4.580962 5.980768 4.218715 6.613372 2.847473 6.868080 5.401317 2.174856 4.301706 1.104450 3.241042 6.524451 3.272927 7.929561 5.596292 4.737818 5.019820 4.693094 4.705716 1.769820 0.000000 10.488679 9.453983 5.211633 3.835606 9.377451 5.992697 7.398204 5.691607 8.121893 3.493488 8.353348 6.885994 2.170726 4.799806 1.102688 2.607743 7.860832 4.710778 9.413445 7.028538 5.849559 5.474765 5.459315 4.855682 1.795538 1.795634 0.000000 11.830465 11.148730 5.775732 4.519606 10.854525 6.928240 8.192997 7.079982 9.473295 3.494351 9.380469 8.424422 2.142665 4.136357 2.718778 1.094703 8.357441 6.292116 10.352811 8.795172 6.041159 4.891527 4.851531 3.659013 3.495667 3.491036 2.346772 0.000000 11.420263 11.099420 5.066294 4.098387 10.596512 6.398139 7.467536 6.919440 9.147843 2.793966 8.782034 8.319426 2.176215 2.741915 3.532868 1.094412 7.401114 6.370605 9.647589 8.901941 5.024762 3.491767 3.441872 1.966971 4.200001 4.196479 3.702156 1.855124 0.000000 C11H13N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.13659999999993 AuxInfo=1/0/N:16,15,14,7,8,11,12,13,10,6,9,4,3,5,1,2/E:(4,5)(6,7)(15,16)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:29O1O1NN2NC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;;s3;s1s2;s3;s6;s6;s5;s4;s7s9;s8s9;s10;s10;s13;s13;s7;s8;s11;s12;s3;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6251451 0.1871455 0.1681782 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= 7503 NPrTT= 38601 LenC2= 6464 LenP2D= 21375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.65D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -740.184044561867 -740.329779029691 -0.145734467824 -740.508133197988 -0.178354168298 -739.869502428323 0.638630769665 -740.518841020622 -0.649338592299 -740.373992103996 0.144848916626 -740.604182554802 -0.230190450806 -740.606423543155 -0.002240988353 -740.607717598242 -0.001294055087 -740.607798958763 -0.000081360521 -740.607800924655 -0.000001965892 -740.607756588436 0.000044336219 -740.607756638060 -0.000000049625 -740.607756737087 -0.000000099027 -740.607756782478 -0.000000045391 -740.607756796063 -0.000000013585 -740.607756799381 -0.000000003319 -740.607756799669 -0.000000000287 -740.607756799743 -0.000000000074 -740.607756799752 -0.000000000010 -740.607756800 20 7.371255320518e+02 -3.715656419517e+03 1.243321578512e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 402653184 MDV= 251296113 LenX= 251296113 LenY= 251261076 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510324. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.25D-15 1.11D-09 XBig12= 2.28D+03 4.21D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.25D-15 1.11D-09 XBig12= 5.84D+02 6.29D+00. 87 vectors produced by pass 2 Test12= 8.25D-15 1.11D-09 XBig12= 2.99D+00 1.78D-01. 87 vectors produced by pass 3 Test12= 8.25D-15 1.11D-09 XBig12= 2.20D-03 6.70D-03. 64 vectors produced by pass 4 Test12= 8.25D-15 1.11D-09 XBig12= 4.88D-07 9.26D-05. 15 vectors produced by pass 5 Test12= 8.25D-15 1.11D-09 XBig12= 4.38D-11 7.13D-07. 2 vectors produced by pass 6 Test12= 8.25D-15 1.11D-09 XBig12= 8.04D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 429 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 400.828 5.154 151.899 0.250 0.139 67.167 902.224 28.474 347.532 0.628 0.549 102.627 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1332.800S Tue Mar 6 09:20:03 2018 -18.78187 -18.78171 -14.19372 -14.08578 -14.05357 -9.98204 -9.96633 -9.96288 -9.93677 -9.93591 -9.93484 -9.93332 -9.92759 -9.92540 -9.90904 -9.89535 -1.08936 -0.96353 -0.93363 -0.83193 -0.79728 -0.74402 -0.71348 -0.70644 -0.68841 -0.63628 -0.62475 -0.60214 -0.56987 -0.54398 -0.52480 -0.50010 -0.47350 -0.45270 -0.45168 -0.44154 -0.43554 -0.42466 -0.41770 -0.40991 -0.40139 -0.38804 -0.38319 -0.37909 -0.37232 -0.37186 -0.33638 -0.33484 -0.32893 -0.32738 -0.28296 -0.25679 -0.25194 -0.24822 -0.24558 -0.24099 -0.22154 -0.19715 -0.12305 -0.08553 -0.06061 -0.02586 0.01113 0.02130 0.06572 0.07762 0.08455 0.08800 0.10119 0.10378 0.11188 0.12091 0.13327 0.13631 0.14661 0.14921 0.15187 0.15298 0.16013 0.17130 0.17318 0.17704 0.19099 0.20049 0.21391 0.21712 0.22467 0.24728 0.24913 0.25579 0.25600 0.26451 0.30069 0.30989 0.31131 0.31399 0.31568 0.31808 0.33015 0.33684 0.34474 0.35149 0.35618 0.35676 0.35850 0.36996 0.37393 0.38335 0.39108 0.39778 0.40992 0.41874 0.42712 0.42937 0.45247 0.45663 0.46612 0.46859 0.49955 0.50951 0.53086 0.54662 0.56350 0.58132 0.58268 0.59237 0.59968 0.60660 0.61609 0.63480 0.64155 0.66234 0.68982 0.69014 0.71046 0.74725 0.78972 0.80582 0.83078 0.84369 0.87325 0.89288 0.90323 0.91761 0.92292 0.94875 0.95688 0.96331 1.01234 1.03538 1.03628 1.05544 1.06767 1.08371 1.08579 1.12823 1.13993 1.18014 1.18980 1.22621 1.25844 1.29384 1.30953 1.34566 1.36153 1.43862 1.45109 1.53451 1.56014 1.75951 22.24268 22.35565 22.52481 22.54947 22.56811 22.60057 22.60662 22.63494 22.68638 22.69589 22.74904 31.36010 31.46702 31.53926 41.46487 41.57255 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.229820 -0.226749 -0.441875 -0.014161 0.017325 0.491764 -0.401552 -0.341384 0.385534 0.056400 -0.342440 -0.339571 0.411585 -0.798826 -0.772338 -0.696701 0.228257 0.283242 0.284815 0.284295 0.302521 0.236306 0.239338 0.254947 0.237812 0.238129 0.214889 0.228224 0.210034 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 N N C C C C C C C C C C C -0.229820 -0.226749 -0.139354 -0.014161 0.017325 0.491764 -0.173295 -0.058141 0.385534 0.056400 -0.057625 -0.055275 0.411585 -0.068235 -0.081508 -0.258442 0.00000 -3.34961093e+00 -1.37384766e+00 -3.99334734e-04 4.00828480e+02 5.15404465e+00 1.51898513e+02 2.49810394e-01 1.39014609e-01 6.71669435e+01 -0.0007 -0.0002 0.0004 1.5537 7.4542 9.3074 40.8442 41.7540 62.5751 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.8044 41.7469 62.5720 63.3056 80.7215 120.6177 140.2054 178.3504 185.7331 218.3977 246.8292 265.8656 313.5807 364.2484 409.4599 418.8030 428.1561 444.9807 497.1595 505.2447 516.0846 549.2011 560.9844 605.4114 628.8308 643.9791 665.5827 694.1344 733.2913 747.4150 784.4603 825.2197 862.7899 862.9548 923.1938 925.7818 977.9283 981.4662 992.2203 1000.4222 1005.8030 1027.7909 1053.3617 1096.4749 1103.5886 1123.9823 1150.9353 1170.3869 1225.8437 1280.9801 1296.5805 1342.9497 1358.2640 1385.0893 1397.7248 1398.4430 1430.2531 1442.7869 1457.1162 1461.9081 1479.4331 1481.7315 1487.8829 1517.8567 1540.5884 1594.5649 1618.3872 1629.8886 2961.7127 2992.8811 3028.9708 3077.4691 3101.8107 3110.1718 3127.4102 3136.6605 3175.6332 3183.6864 3196.5626 3209.0587 3429.5147 4.3735 4.8896 2.9070 4.4731 5.7164 2.1155 1.7694 5.5951 1.0311 5.4861 4.3782 4.7612 4.5153 3.7357 3.2218 2.9082 4.2856 2.4303 2.8249 7.3652 2.9676 1.8670 4.7268 1.5858 7.0741 6.6356 4.8196 1.2734 4.7088 4.4483 6.0068 1.3418 1.6091 3.6823 2.3157 1.3487 1.3314 1.6348 2.8847 1.3264 1.4575 1.5252 1.5321 3.3101 1.7648 2.1890 2.4424 1.3826 5.4162 1.6248 1.7335 5.6483 3.5195 1.5398 1.8296 1.6061 1.2831 4.2634 1.0460 1.3915 1.1217 1.0914 1.8494 2.4911 4.3532 5.2650 6.5058 3.9917 1.0427 1.0359 1.0976 1.0971 1.1009 1.0627 1.0905 1.0911 1.0892 1.0945 1.0961 1.1132 1.0744 0.0043 0.0050 0.0067 0.0106 0.0219 0.0181 0.0205 0.1049 0.0210 0.1542 0.1572 0.1983 0.2616 0.2920 0.3183 0.3005 0.4629 0.2835 0.4114 1.1077 0.4657 0.3318 0.8764 0.3424 1.6481 1.6213 1.2580 0.3615 1.4918 1.4641 2.1779 0.5384 0.7057 1.6157 1.1628 0.6811 0.7502 0.9278 1.6733 0.7822 0.8688 0.9493 1.0016 2.3447 1.2663 1.6294 1.9062 1.1158 4.7953 1.5709 1.7170 6.0019 3.8256 1.7405 2.1059 1.8507 1.5465 5.2288 1.3085 1.7522 1.4465 1.4117 2.4122 3.3814 6.0874 7.8874 10.0396 6.2478 5.3887 5.4672 5.9331 6.1217 6.2408 6.0563 6.2839 6.3247 6.4720 6.5361 6.5989 6.7543 7.4451 0.2489 0.1355 0.1563 0.7927 0.1379 0.2932 8.4067 1.9201 1.1189 0.8877 1.8731 5.2013 3.3642 0.4109 5.9165 1.5359 0.1493 7.0078 27.4027 1.7315 3.4267 18.0761 3.7830 38.2590 2.6318 3.1035 24.0835 0.7115 3.1046 0.2064 21.0099 22.0573 57.1343 6.3037 5.6475 71.7382 1.4981 15.5624 0.8839 0.0665 11.6831 5.1932 4.9802 7.7434 66.3093 169.3104 28.8551 220.8998 822.8400 112.2198 86.0409 64.0981 42.4427 22.0148 9.4087 64.1828 0.1787 2.5332 14.7268 45.0674 21.4162 15.5180 90.4022 18.2425 103.5853 8.8962 549.6836 5.6785 19.8328 15.0324 17.2806 17.2782 29.3198 3.9326 11.5137 11.4961 0.4525 1.7498 0.9766 19.2383 27.2899 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.14 0.00 0.00 0.15 0.00 0.00 -0.14 0.00 0.00 -0.11 0.00 0.00 0.09 0.00 0.00 -0.14 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