Gaussian 09 GINC-KIMIK2030 CBGUSER 000126866 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.11329999999992 0 1 AuxInfo=1/0/N:14,15,16,12,10,11,13,6,8,9,4,5,7,1,2,3/CRV:4.3,5.3,6.3,7.3,8.2,9.2,10.2,14.1,15.1,16.1/rA:26O1O1O1NNN2NN2N2C3C3C3C3CCCHHHHHHHHHH/rB:;;;;;;s2s5;s3s7;s4;s5s6s10;s4s6;s1s7s10;s4;s5;s7;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25308.inp" -scrdir="/scratch/" chk=000126866.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000126866 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 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 7 7 7 10 10 12 14 14 14 15 15 15 16 16 16 13 8 9 10 12 14 8 11 15 11 12 9 13 16 11 13 17 18 19 20 21 22 23 24 25 26 1.2327 1.2356 1.2356 1.347 1.3671 1.4437 1.3831 1.3513 1.493 1.3726 1.3146 1.4925 1.4062 1.4571 1.3535 1.4629 1.0815 1.093 1.0927 1.093 1.0955 1.095 1.0953 1.094 1.0941 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 8 8 11 11 9 9 13 2 3 4 4 11 5 5 6 4 4 6 1 1 7 4 4 4 18 18 19 5 5 5 21 21 22 7 7 7 24 24 25 4 4 4 5 5 5 6 7 7 7 8 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 16 16 16 12 14 14 11 15 15 12 13 16 16 5 7 11 13 13 6 10 10 6 17 17 7 10 10 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 106.2704 128.1047 125.6249 118.794 120.749 120.3326 104.7513 119.742 118.5724 121.53 115.9741 113.5702 107.1221 124.1943 128.6836 122.5439 127.4019 110.0541 111.8021 122.689 125.5088 122.1363 120.3231 117.5359 109.5125 108.4513 108.5734 109.8978 109.6914 110.6827 110.925 109.5819 111.8349 109.0147 106.7027 108.6909 109.1724 109.011 111.2297 110.0534 108.6536 108.7122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 14 14 10 10 14 14 10 10 10 12 12 12 11 15 8 8 15 15 8 8 8 11 11 11 12 12 11 11 13 16 9 9 16 16 9 9 9 13 13 13 4 4 13 13 4 4 11 11 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 8 8 11 11 11 11 15 15 15 15 15 15 11 11 12 12 9 9 13 13 13 13 16 16 16 16 16 16 11 11 11 11 13 13 13 13 11 13 11 13 6 17 6 17 18 19 20 18 19 20 2 2 6 10 6 10 21 22 23 21 22 23 5 10 4 17 3 3 1 10 1 10 24 25 26 24 25 26 5 6 5 6 1 7 1 7 0.0014 179.953 179.9959 -0.0525 -0.0016 179.9566 -179.9963 -0.0381 174.4214 -65.6526 54.6723 -5.5851 114.3409 -125.3342 179.9975 -4.0439 175.9657 -4.0313 -0.0102 179.9928 40.7963 -79.6178 159.788 -143.3073 96.2787 -24.3155 -179.9977 -0.0003 0.0012 -179.9556 179.9957 -4.4686 175.3913 -3.8288 -0.0087 -179.2288 59.5475 -60.7023 179.4384 -125.0003 114.7499 -5.1093 179.9966 -0.0007 0.0479 -179.9494 -89.1826 90.0523 90.7581 -90.007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 156 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6278 LenP2D= 21153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.20D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00398 0.00950 0.01038 0.01115 0.01121 0.01421 0.01568 0.01811 0.02164 0.02349 0.02858 0.03275 0.03751 0.03898 0.04492 0.04913 0.07354 0.07482 0.07601 0.07663 0.07782 0.07814 0.15064 0.15390 0.15720 0.15857 0.15998 0.16030 0.16056 0.16073 0.16131 0.16308 0.19130 0.21728 0.23625 0.24260 0.24640 0.24870 0.25118 0.25394 0.25948 0.26964 0.28670 0.29814 0.32121 0.34149 0.34214 0.34230 0.34350 0.34362 0.34418 0.34465 0.34503 0.34559 0.35827 0.36251 0.37187 0.38968 0.39481 0.41485 0.44460 0.45971 0.49819 0.50336 0.52170 0.53470 0.58127 0.59678 0.79322 0.84559 0.90534 RFO step: Lambda=-4.91576741D-08. 1 2 0.00087588 0.00000078 0.00000074 0.00000006 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 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 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 2.39406 2.42193 2.40937 2.67195 2.60869 2.78473 2.65335 2.65709 2.78853 2.62617 2.55443 2.67390 2.70529 2.78240 2.67808 2.77977 2.05472 2.08147 2.08502 2.07871 2.08705 2.08349 2.07602 2.08592 2.08420 2.07639 1.87150 2.21276 2.19742 2.02795 2.12400 2.13065 1.83133 2.03963 2.11850 2.12492 1.98090 1.97316 1.82006 2.11186 2.34803 2.09699 2.24191 1.94020 1.96045 2.14235 2.18037 2.08557 2.14776 2.04923 1.89283 1.93008 1.92099 1.90294 1.92158 1.89545 1.91834 1.90526 1.88243 1.88955 1.93298 1.93527 1.90888 1.92086 1.88034 1.89262 1.93342 1.92781 0.04624 3.11342 3.13125 -0.08476 -0.04264 3.09271 -3.12829 0.00706 3.12173 -1.07569 1.01863 -0.08659 1.99917 -2.18970 3.11334 -0.06419 2.62871 -0.40678 -0.47679 2.77091 1.29855 -0.77148 -2.87562 -1.88111 2.33205 0.22791 -3.04050 0.01203 0.01914 -3.11605 -3.13173 -0.00719 2.79286 -0.31204 -0.33162 2.84667 1.12878 -0.94871 -3.05164 -2.03070 2.17500 0.07206 3.00658 -0.03665 -0.04549 -3.08872 -0.62875 2.47473 2.41160 -0.76811 0.00001 -0.00002 -0.00003 0.00006 -0.00005 -0.00001 0.00001 0.00003 -0.00004 -0.00002 0.00001 -0.00001 -0.00004 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00004 -0.00010 0.00008 -0.00009 -0.00005 0.00012 0.00002 -0.00011 -0.00006 0.00002 0.00009 -0.00016 -0.00008 -0.00014 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00006 0.00007 -0.00004 0.00001 0.00002 0.00003 0.00000 -0.00004 0.00004 -0.00005 0.00003 0.00000 -0.00008 0.00008 0.00002 -0.00004 0.00001 -0.00003 0.00003 0.00000 0.00003 -0.00014 0.00011 0.00004 -0.00001 -0.00004 0.00002 -0.00003 0.00002 0.00008 -0.00001 0.00011 -0.00007 -0.00009 -0.00001 -0.00001 0.00003 0.00008 -0.00005 -0.00002 -0.00003 -0.00009 -0.00004 -0.00005 0.00001 0.00013 0.00005 0.00009 0.00001 -0.00018 -0.00014 -0.00015 -0.00013 -0.00009 -0.00010 0.00000 0.00006 0.00041 0.00054 0.00036 0.00049 0.00048 0.00053 0.00048 0.00053 0.00058 0.00054 0.00015 0.00003 -0.00010 -0.00001 0.00004 0.00027 0.00026 0.00035 0.00002 0.00011 -0.00028 -0.00024 -0.00027 -0.00004 0.00001 -0.00002 -0.00008 0.00004 -0.00014 -0.00002 0.00003 -0.00006 0.00010 0.00001 0.00002 -0.00002 -0.00001 0.00004 -0.00001 -0.00001 0.00003 0.00006 -0.00010 0.00000 0.00002 0.00001 -0.00005 0.00000 -0.00005 0.00005 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00005 -0.00010 0.00007 0.00002 -0.00004 0.00000 0.00001 0.00000 0.00007 -0.00003 -0.00002 0.00005 -0.00003 0.00003 -0.00007 0.00005 0.00002 0.00002 -0.00005 0.00000 -0.00002 0.00003 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00015 -0.00007 0.00000 -0.00002 -0.00016 0.00011 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00004 0.00003 0.00011 0.00017 0.00025 0.00013 -0.00003 -0.00001 -0.00017 -0.00031 -0.00033 -0.00030 -0.00015 -0.00016 -0.00013 -0.00027 -0.00054 0.00006 -0.00008 0.00033 0.00019 0.00189 0.00187 0.00178 0.00160 0.00158 0.00149 0.00014 0.00024 -0.00022 -0.00006 0.00006 -0.00008 0.00009 -0.00009 0.00022 0.00005 -0.00024 -0.00028 -0.00024 -0.00038 -0.00043 -0.00038 -0.00004 -0.00017 -0.00015 -0.00027 -0.00067 -0.00048 -0.00056 -0.00037 0.00005 0.00002 -0.00011 0.00012 -0.00010 -0.00005 0.00015 0.00007 -0.00021 -0.00006 0.00004 0.00010 -0.00022 -0.00008 -0.00018 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00009 0.00012 -0.00014 0.00009 0.00004 -0.00001 0.00000 -0.00003 0.00004 0.00002 0.00000 -0.00002 -0.00003 0.00006 0.00005 -0.00011 0.00006 -0.00001 0.00005 -0.00005 0.00003 -0.00017 0.00014 0.00004 0.00002 -0.00004 -0.00001 -0.00004 0.00003 0.00023 -0.00009 0.00011 -0.00009 -0.00025 0.00010 0.00000 0.00005 0.00007 -0.00003 -0.00002 -0.00007 -0.00007 0.00007 0.00012 0.00026 0.00025 0.00001 0.00008 -0.00016 -0.00049 -0.00047 -0.00045 -0.00028 -0.00025 -0.00023 -0.00027 -0.00049 0.00047 0.00047 0.00069 0.00068 0.00236 0.00239 0.00226 0.00213 0.00216 0.00203 0.00028 0.00028 -0.00032 -0.00008 0.00009 0.00020 0.00035 0.00026 0.00025 0.00016 -0.00053 -0.00052 -0.00051 -0.00042 -0.00042 -0.00040 -0.00012 -0.00013 -0.00029 -0.00029 -0.00064 -0.00054 -0.00046 -0.00036 2.39411 2.42195 2.40926 2.67207 2.60859 2.78468 2.65351 2.65716 2.78832 2.62611 2.55447 2.67400 2.70507 2.78232 2.67789 2.77979 2.05472 2.08146 2.08501 2.07870 2.08709 2.08349 2.07604 2.08593 2.08420 2.07638 1.87148 2.21266 2.19753 2.02782 2.12409 2.13069 1.83131 2.03963 2.11847 2.12496 1.98092 1.97316 1.82005 2.11183 2.34809 2.09704 2.24180 1.94025 1.96044 2.14240 2.18032 2.08561 2.14760 2.04936 1.89287 1.93009 1.92095 1.90294 1.92154 1.89548 1.91857 1.90518 1.88254 1.88945 1.93274 1.93537 1.90888 1.92091 1.88041 1.89259 1.93340 1.92774 0.04618 3.11349 3.13137 -0.08450 -0.04239 3.09272 -3.12821 0.00690 3.12124 -1.07616 1.01818 -0.08687 1.99891 -2.18993 3.11307 -0.06468 2.62918 -0.40631 -0.47611 2.77159 1.30091 -0.76908 -2.87335 -1.87898 2.33421 0.22994 -3.04022 0.01231 0.01881 -3.11613 -3.13163 -0.00699 2.79321 -0.31178 -0.33137 2.84683 1.12826 -0.94923 -3.05215 -2.03112 2.17458 0.07166 3.00645 -0.03678 -0.04578 -3.08901 -0.62939 2.47419 2.41114 -0.76847 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000014 0.004201 0.000876 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.564721e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 4 5 5 5 6 6 7 7 7 10 10 12 14 14 14 15 15 15 16 16 16 13 8 9 10 12 14 8 11 15 11 12 9 13 16 11 13 17 18 19 20 21 22 23 24 25 26 1.2669 1.2816 1.275 1.4139 1.3805 1.4736 1.4041 1.4061 1.4756 1.3897 1.3517 1.415 1.4316 1.4724 1.4172 1.471 1.0873 1.1015 1.1033 1.1 1.1044 1.1025 1.0986 1.1038 1.1029 1.0988 -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 = -0.0001|-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 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 10 10 12 8 8 11 11 9 9 13 2 3 4 4 11 5 5 6 4 4 6 1 1 7 4 4 4 18 18 19 5 5 5 21 21 22 7 7 7 24 24 25 4 4 4 5 5 5 6 7 7 7 8 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 16 16 16 12 14 14 11 15 15 12 13 16 16 5 7 11 13 13 6 10 10 6 17 17 7 10 10 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 107.229 126.7817 125.9027 116.1931 121.6965 122.077 104.9273 116.8624 121.3814 121.7488 113.4971 113.0537 104.282 121.0008 134.5321 120.1487 128.4521 111.165 112.3256 122.7474 124.9259 119.4945 123.0578 117.4122 108.4513 110.5852 110.0645 109.0306 110.0983 108.6014 109.9127 109.1634 107.8556 108.263 110.7517 110.8829 109.3709 110.0571 107.7358 108.4392 110.7769 110.4555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 14 14 10 10 14 14 10 10 10 12 12 12 11 15 8 8 15 15 8 8 8 11 11 11 12 12 11 11 13 16 9 9 16 16 9 9 9 13 13 13 4 4 13 13 4 4 11 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 8 8 11 11 11 11 15 15 15 15 15 15 11 11 12 12 9 9 13 13 13 13 16 16 16 16 16 16 11 11 11 11 13 13 13 11 13 11 13 6 17 6 17 18 19 20 18 19 20 2 2 6 10 6 10 21 22 23 21 22 23 5 10 4 17 3 3 1 10 1 10 24 25 26 24 25 26 5 6 5 6 1 7 1 2.6495 178.3857 179.4076 -4.8562 -2.4431 177.1993 -179.2376 0.4047 178.8622 -61.6327 58.3631 -4.9613 114.5439 -125.4604 178.3813 -3.6781 150.6138 -23.3066 -27.3182 158.7614 74.4013 -44.2023 -164.7607 -107.7796 133.6167 13.0584 -174.2078 0.6895 1.0964 -178.5367 -179.4347 -0.4118 160.0189 -17.8784 -19.0003 163.1025 64.6745 -54.3569 -174.8463 -116.3505 124.6181 4.1287 172.2643 -2.0997 -2.6066 -176.9706 -36.0246 141.7917 138.1744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.11329999999992 AuxInfo=1/0/N:14,15,16,12,10,11,13,6,8,9,4,5,7,1,2,3/CRV:4.3,5.3,6.3,7.3,8.2,9.2,10.2,14.1,15.1,16.1/rA:26O1O1O1NNN2NN2N2C3C3C3C3CCCHHHHHHHHHH/rB:;;;;;;s2s5;s3s7;s4;s5s6s10;s4s6;s1s7s10;s4;s5;s7;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.201127 0.000000 4.594553 5.479021 0.000000 3.227773 5.365024 4.594175 0.000000 3.688082 2.221819 4.975867 3.490322 0.000000 4.408908 4.608815 5.485860 2.220761 2.388588 0.000000 2.311096 4.287371 2.286731 3.321990 3.754930 4.481546 0.000000 3.174674 1.235565 4.722009 4.147706 1.383102 3.633247 3.298669 0.000000 3.649479 4.786120 1.235629 3.403608 3.953050 4.324161 1.492482 3.850530 0.000000 2.341082 4.075098 4.054420 1.347018 2.424808 2.233859 2.453457 2.843999 2.824232 0.000000 3.297059 3.449320 4.670040 2.172556 1.351252 1.372589 3.380360 2.353556 3.493730 1.353515 0.000000 4.330629 5.577197 5.409721 1.367056 3.425631 1.314557 4.408489 4.463900 4.238650 2.171437 2.128596 0.000000 1.232735 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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 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 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 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 1.13251 0.85913 0.97827 0.85555 1.20985 1.10991 1.06236 0.40296 0.37230 0.20189 1.13263 0.85895 0.98422 0.91827 1.24083 1.00981 1.08335 0.38695 0.23679 0.38863 1.13270 0.85888 0.99364 0.91656 1.03527 1.06856 1.20903 0.27160 0.33246 0.35546 1.15914 0.83098 0.83804 0.65767 1.02559 0.99926 1.10209 0.09835 0.04781 0.34555 1.15929 0.83077 0.84561 0.69107 0.99320 0.97423 1.09572 0.14297 0.05058 0.31747 1.15969 0.83035 0.88492 0.71842 1.11233 0.90598 0.93576 0.28770 -0.05355 0.29581 1.15950 0.83064 0.85410 0.71858 1.01962 1.04429 0.92970 0.22120 0.30022 0.08109 1.16028 0.82976 0.94528 0.84485 1.04882 0.84918 0.85124 0.19217 0.00877 0.22231 1.16065 0.82941 0.97684 0.87093 0.93729 0.89105 0.81374 0.13120 0.19701 0.08927 1.17401 0.81400 0.75195 0.22372 0.93836 0.83125 0.93615 0.01621 -0.07533 0.17615 1.17409 0.81403 0.76382 0.25969 0.91245 0.85871 0.90188 0.08973 -0.04413 0.18603 1.17427 0.81420 0.77532 0.40360 0.81038 0.96475 0.84975 0.13418 0.15461 0.19491 1.17444 0.81381 0.79767 0.21642 0.83920 0.81362 0.87045 0.10859 0.14302 0.03892 1.17417 0.81439 0.73772 0.70791 0.84964 0.90597 0.97146 0.11944 0.15055 0.19279 1.17419 0.81439 0.73372 0.70025 0.77165 0.99157 0.94422 0.10545 0.20044 0.21921 1.17416 0.81439 0.73453 0.69598 0.85098 0.89987 0.97468 0.11770 0.16163 0.21589 0.51453 0.21919 0.51267 0.24811 0.51348 0.23647 0.51212 0.22631 0.50759 0.23467 0.51069 0.23368 0.50538 0.21738 0.50835 0.22574 0.51022 0.24199 0.50342 0.21310 -2.0740 4.5463 -0.2037 5.0012 -84.1601 -86.0923 -103.2207 -1.8556 -6.3261 3.6071 6.9976 5.0654 -12.0630 -1.8556 -6.3261 3.6071 0.1606 77.5885 -4.7722 -31.9083 -17.3718 15.1054 19.7186 0.1854 -3.6076 11.1792 -1904.3749 -1486.3563 -632.2858 -41.5597 -33.0406 74.2834 16.4715 10.7414 -1.3655 -607.1088 -461.9722 -355.0253 -5.9175 -18.1696 -19.9676 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 0 216.11329999999992 AuxInfo=1/0/N:14,15,16,12,10,11,13,6,8,9,4,5,7,1,2,3/CRV:4.3,5.3,6.3,7.3,8.2,9.2,10.2,14.1,15.1,16.1/rA:26O1O1O1NNN2NN2N2C3C3C3C3CCCHHHHHHHHHH/rB:;;;;;;s2s5;s3s7;s4;s5s6s10;s4s6;s1s7s10;s4;s5;s7;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.203597 0.000000 4.557440 4.080270 0.000000 2.978016 5.503563 5.229659 0.000000 4.422558 2.247001 3.948523 3.612717 0.000000 4.647971 4.633084 5.399624 2.269487 2.423040 0.000000 2.332435 3.902931 2.245134 3.697888 3.437131 4.522927 0.000000 4.064260 1.281631 3.724892 4.244394 1.404094 3.617888 3.008409 0.000000 3.561850 3.791736 1.274982 3.957838 3.102969 4.262167 1.414967 3.067133 0.000000 2.408712 4.210415 4.041898 1.413934 2.542385 2.315566 2.480369 2.949928 2.777310 0.000000 3.702242 3.516797 4.221400 2.235229 1.406070 1.389708 3.247756 2.385661 3.080569 1.417177 0.000000 4.271272 5.652564 5.861566 1.380458 3.509681 1.351745 4.674278 4.495621 4.628448 2.249696 2.174005 0.000000 1.266881 4.291981 3.544413 2.511078 3.323950 3.768155 1.431577 3.120218 2.425305 1.470990 2.663865 3.648375 0.000000 2.987826 6.756941 6.009831 1.473617 5.019173 3.685142 4.306495 5.479446 4.789285 2.581849 3.677177 2.542252 3.056735 0.000000 5.878711 2.692730 4.637552 4.716272 1.475627 2.945552 4.701455 2.515195 4.041265 3.848766 2.521553 4.253303 4.740873 6.174853 0.000000 2.860433 4.390424 2.682285 5.011213 4.583830 5.926058 1.472384 3.783409 2.517897 3.836216 4.607211 6.071299 2.536847 5.418163 5.811201 0.000000 5.117388 6.681167 6.846474 2.170668 4.513342 2.166196 5.693202 5.550527 5.625914 3.290441 3.229640 1.087314 4.625985 2.846502 5.091339 7.083638 0.000000 4.053011 7.577680 6.966014 2.100526 5.694201 3.954365 5.367057 6.307180 5.738685 3.444254 4.301049 2.634428 4.121932 1.101464 6.712566 6.514496 2.488841 0.000000 3.081305 7.073652 5.644113 2.128909 5.400972 4.271355 4.116020 5.827707 4.518574 2.927799 4.117031 3.226664 3.111439 1.103343 6.541555 5.168360 3.553154 1.795310 0.000000 2.503226 6.818892 6.319808 2.119862 5.336044 4.300398 4.350619 5.546481 5.126970 2.898224 4.105650 3.276715 2.999893 1.100007 6.620930 5.246015 3.644284 1.804422 1.789321 0.000000 6.270587 2.860407 4.128025 5.295331 2.123049 3.707689 4.717460 2.922999 3.799511 4.336100 3.163128 4.939887 5.056438 6.703884 1.104419 5.748378 5.787057 7.299269 6.907058 7.204572 0.000000 6.458107 2.509322 5.374789 5.494690 2.112153 3.695759 5.377799 2.712947 4.866874 4.605670 3.300653 5.016369 5.408489 6.952348 1.102537 6.335684 5.824298 7.483242 7.410159 7.288314 1.788438 0.000000 6.231078 3.745692 5.301862 4.529162 2.092482 2.443921 5.277643 3.381540 4.581431 3.972845 2.575864 3.774536 5.116773 5.989839 1.098584 6.527167 4.446034 6.362320 6.405594 6.557576 1.812848 1.812728 0.000000 3.662536 3.773317 2.733451 5.657431 4.492568 6.222384 2.112930 3.469763 2.846000 4.352611 4.842819 6.578332 3.226311 6.251056 5.596529 1.103823 7.636583 7.333187 6.104226 6.078084 5.474395 5.971240 6.450153 0.000000 3.570821 5.241467 2.612412 5.622435 5.380591 6.625419 2.120894 4.705064 2.787275 4.546894 5.356592 6.706863 3.281574 5.895773 6.510900 1.102911 7.677275 6.978611 5.448198 5.802340 6.304239 7.115540 7.195946 1.790244 0.000000 2.378511 4.925411 3.750512 5.036033 5.083548 6.221987 2.088276 4.221828 3.397686 4.006203 4.958048 6.211118 2.567371 5.238447 6.428639 1.098779 7.180248 6.334437 5.063373 4.852028 6.518848 6.894162 7.100809 1.812791 1.808526 0.000000 0.6246906 0.5378737 0.3510835 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6275 LenP2D= 21122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.39D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -825.377218764132 -825.341273396678 0.035945367454 -825.282699412319 0.058573984359 -823.175664180788 2.107035231531 -823.175732189822 -0.000068009035 -823.224930950247 -0.049198760425 -822.603283151280 0.621647798967 -811.451719386096 11.151563765184 -822.913774613396 -11.462055227300 -825.374999347745 -2.461224734349 -824.051230798901 1.323768548844 -825.498865686604 -1.447634887703 -825.380322923826 0.118542762779 -825.738300545215 -0.357977621390 -825.734530201013 0.003770344202 -825.735143176691 -0.000612975678 -825.747858084862 -0.012714908171 -825.748015129403 -0.000157044541 -825.748023343553 -0.000008214150 -825.748025829740 -0.000002486187 -825.748026310401 -0.000000480662 -825.748026363155 -0.000000052753 -825.748026367310 -0.000000004155 -825.748026367549 -0.000000000240 -825.748026367611 -0.000000000061 -825.748026367611 -0.000000000001 -825.748026368 26 8.234649870175e+02 -4.242224750719e+03 1.437714840173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.15982379e-01 1.78864547e+00 -8.01557654e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.011807364 -0.008700416 0.042285795 0.025992879 -0.047669505 -0.001499108 -0.021864750 -0.013746661 -0.011864774 -0.000024836 0.035717389 -0.003844900 0.048144931 -0.036905777 -0.016527358 0.033021538 -0.007649140 -0.011781981 -0.011433927 -0.001064591 -0.013086885 -0.037605916 0.040678071 0.005076732 0.030366715 0.015982182 0.027456062 -0.038043227 -0.029448495 0.007668348 0.011606368 0.011915308 -0.006222772 -0.000100658 0.035296346 -0.005442070 0.005977773 0.004576644 -0.021508925 -0.005146335 -0.002799328 0.002081879 -0.001801501 -0.000541845 -0.003969097 -0.001289919 -0.004527133 0.000639031 0.000738840 0.003823797 -0.000697935 0.000135228 0.004382070 -0.000590882 -0.009451265 0.002321575 -0.001528301 -0.005853909 0.002330146 0.006069444 -0.004306440 -0.007065421 0.002844275 0.003934228 -0.001189634 0.004408708 -0.005601844 0.007320571 0.002705303 -0.003070308 -0.005123192 -0.003866126 -0.007770542 -0.000276668 -0.002895371 0.005254241 0.002363708 0.004090909 0.048144931 0.017085476 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -825.777896962305 -825.777904102078 -0.000007139773 -825.777903645480 0.000000456598 -825.777904148669 -0.000000503189 -825.777904188760 -0.000000040091 -825.777904197156 -0.000000008395 -825.777904197584 -0.000000000428 -825.777904197741 -0.000000000157 -825.777904197720 0.000000000021 -825.777904197729 -0.000000000009 -825.777904198 10 8.223717395153e+02 -4.228654254705e+03 1.431659290587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 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 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 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 -18.809597 -18.790446 -18.781693 -14.135282 -14.119530 -14.096965 -14.092444 -14.088107 -14.022039 -10.049246 -9.997734 -9.987753 -9.976718 -9.961842 -9.943453 -9.937909 -1.071928 -1.053302 -0.994322 -0.975188 -0.902818 -0.890664 -0.844485 -0.738587 -0.697518 -0.694054 -0.684660 -0.653640 -0.623338 -0.575105 -0.551635 -0.509185 -0.493370 -0.477141 -0.462856 -0.458624 -0.455778 -0.451668 -0.441890 -0.434379 -0.415191 -0.400228 -0.393304 -0.384536 -0.379365 -0.373591 -0.372673 -0.366631 -0.362075 -0.351127 -0.335251 -0.295164 -0.268287 -0.262979 -0.257584 -0.246246 -0.216034 -0.208546 -0.198918 -0.134555 -0.110799 -0.078557 -0.033841 0.012802 0.056771 0.066605 0.073372 0.075926 0.087125 0.093713 0.099751 0.103736 0.115287 0.124703 0.131419 0.138341 0.144338 0.157663 0.162533 0.170539 0.173026 0.189837 0.190647 0.201737 0.205216 0.212906 0.215957 0.225075 0.227437 0.242869 0.256393 0.263963 0.269561 0.278149 0.295768 0.304496 0.310736 0.314288 0.321719 0.343023 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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|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 -18.80960 -18.79045 -18.78169 -14.13528 -14.11953 -14.09696 -14.09244 -14.08811 -14.02204 -10.04925 -9.99773 -9.98775 -9.97672 -9.96184 -9.94345 -9.93791 -1.07193 -1.05330 -0.99432 -0.97519 -0.90282 -0.89066 -0.84448 -0.73859 -0.69752 -0.69405 -0.68466 -0.65364 -0.62334 -0.57511 -0.55163 -0.50918 -0.49337 -0.47714 -0.46286 -0.45862 -0.45578 -0.45167 -0.44189 -0.43438 -0.41519 -0.40023 -0.39330 -0.38454 -0.37936 -0.37359 -0.37267 -0.36663 -0.36207 -0.35113 -0.33525 -0.29516 -0.26829 -0.26298 -0.25758 -0.24625 -0.21603 -0.20855 -0.19892 -0.13456 -0.11080 -0.07856 -0.03384 0.01280 0.05677 0.06661 0.07337 0.07593 0.08712 0.09371 0.09975 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5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 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 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 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 1.13255 0.85913 0.97490 0.87908 1.15825 1.17496 1.03251 0.35145 0.40704 0.27604 1.13273 0.85890 0.98955 0.93169 1.14610 0.96382 1.18637 0.39292 0.22885 0.42018 1.13274 0.85888 0.99278 0.92874 1.10071 0.98291 1.20922 0.37350 0.25059 0.38942 1.15925 0.83098 0.83535 0.70495 1.00397 0.97421 1.09407 0.09952 0.09113 0.37057 1.15936 0.83075 0.84455 0.72095 1.03086 0.95992 1.03757 0.21943 0.08796 0.23849 1.15980 0.83026 0.88859 0.76408 1.10391 0.89558 0.91383 0.29710 -0.04916 0.30561 1.15945 0.83069 0.85251 0.71241 1.04108 1.01883 0.94746 0.27600 0.19987 0.09947 1.16049 0.82957 0.95857 0.87039 0.94845 0.85161 0.88495 0.22055 0.01130 0.22634 1.16055 0.82952 0.96617 0.86822 0.90243 0.94244 0.82638 0.21139 0.11610 0.10713 1.17420 0.81411 0.75084 0.31574 0.91298 0.79022 0.91945 -0.02591 -0.07463 0.20524 1.17427 0.81407 0.76605 0.31932 0.88754 0.83636 0.86192 0.06927 -0.09135 0.19271 1.17438 0.81424 0.78021 0.41923 0.80041 0.95789 0.82228 0.11335 0.14104 0.20035 1.17451 0.81395 0.79379 0.23022 0.85983 0.81582 0.81646 0.10541 0.07089 0.08227 1.17423 0.81442 0.73763 0.71319 0.86213 0.86374 0.97367 0.12358 0.13434 0.21183 1.17422 0.81436 0.73514 0.71169 0.82920 0.98145 0.88968 0.14042 0.19091 0.17013 1.17421 0.81439 0.73536 0.70251 0.86858 0.88185 0.95272 0.15144 0.14242 0.19793 0.51061 0.21952 0.51064 0.26188 0.50857 0.24163 0.50463 0.20923 0.50543 0.23440 0.50489 0.23951 0.50386 0.22257 0.50372 0.22421 0.50510 0.24145 0.50282 0.22883 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 O O O N N N N N N C C C C C C C H H H H H H H H H H -0.245915 -0.251112 -0.219475 -0.163981 -0.129827 -0.109584 -0.137776 0.037776 0.069680 0.217764 0.169836 -0.223377 0.236853 -0.608746 -0.637212 -0.621416 0.269874 0.227477 0.249791 0.286138 0.260176 0.255602 0.273572 0.272072 0.253452 0.268358 0.00000 -3.52927073e-01 1.99149897e+00 -2.65274616e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8971 5.0619 -0.0674 5.1412 -88.0923 -84.4684 -101.0294 0.5712 -3.0598 -0.4756 3.1044 6.7283 -9.8327 0.5712 -3.0598 -0.4756 -4.8390 99.3288 -1.8245 -17.3258 -24.1513 -10.6537 17.3632 2.5304 9.0847 19.3234 -1644.1919 -1809.4567 -552.1736 -50.1022 109.2806 23.1837 -105.5829 101.9645 -150.6566 -594.0703 -387.1848 -439.8577 -54.3120 -5.5112 -30.4402 0 -825.7779042 5.842E-9 2.98E-5 2.3080332,5.002335,-7.3103682,0.4246832,-2.274888,-0.3535946 C01 [X(C7H10N6O3)] -0.3529271 1.991499 -0.0265275 @ 0.000005526 -0.000006401 0.000024610 -0.000010823 0.000017204 -0.000013341 0.000008067 0.000025476 0.000004710 0.000034847 0.000074450 -0.000045769 0.000042045 -0.000029544 -0.000042147 -0.000020168 -0.000030427 -0.000036291 0.000009956 0.000024938 0.000020696 0.000015179 -0.000020708 0.000021327 -0.000014838 -0.000027135 -0.000003010 0.000062951 -0.000078266 0.000053032 -0.000046023 0.000065462 0.000021355 -0.000053653 0.000010192 0.000055425 -0.000031337 -0.000030357 -0.000099235 0.000005484 -0.000010924 0.000013427 -0.000047384 0.000024736 0.000075018 0.000015768 0.000006029 -0.000007038 0.000005417 -0.000002302 -0.000000466 -0.000002127 -0.000001588 0.000007285 0.000003145 0.000002352 0.000004057 0.000002055 -0.000004591 -0.000004841 0.000015375 0.000004994 -0.000018463 0.000001874 -0.000004153 -0.000006881 0.000007224 -0.000005102 -0.000016541 -0.000000308 0.000000232 -0.000004963 -0.000003054 0.000003747 0.000004828 -0.000005200 -0.000008314 -0.000006781 216.11329999999992 AuxInfo=1/0/N:14,15,16,12,10,11,13,6,8,9,4,5,7,1,2,3/CRV:4.3,5.3,6.3,7.3,8.2,9.2,10.2,14.1,15.1,16.1/rA:26O1O1O1NNN2NN2N2C3C3C3C3CCCHHHHHHHHHH/rB:;;;;;;s2s5;s3s7;s4;s5s6s10;s4s6;s1s7s10;s4;s5;s7;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000126866 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H10N6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.11329999999992 0 1 AuxInfo=1/0/N:14,15,16,12,10,11,13,6,8,9,4,5,7,1,2,3/CRV:4.3,5.3,6.3,7.3,8.2,9.2,10.2,14.1,15.1,16.1/rA:26O1O1O1NNN2NN2N2C3C3C3C3CCCHHHHHHHHHH/rB:;;;;;;s2s5;s3s7;s4;s5s6s10;s4s6;s1s7s10;s4;s5;s7;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26320.inp" -scrdir="/scratch/" chk=000126866-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 000126866 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 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000170 0.000046 0.025860 0.006312 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.085717e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1148.8453045930 180 424 180 59 59 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 26 26 26 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 0 216.11329999999992 AuxInfo=1/0/N:14,15,16,12,10,11,13,6,8,9,4,5,7,1,2,3/CRV:4.3,5.3,6.3,7.3,8.2,9.2,10.2,14.1,15.1,16.1/rA:26O1O1O1NNN2NN2N2C3C3C3C3CCCHHHHHHHHHH/rB:;;;;;;s2s5;s3s7;s4;s5s6s10;s4s6;s1s7s10;s4;s5;s7;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.203598 0.000000 4.557441 4.080270 0.000000 2.978016 5.503564 5.229660 0.000000 4.422559 2.247001 3.948524 3.612717 0.000000 4.647971 4.633084 5.399624 2.269487 2.423040 0.000000 2.332434 3.902931 2.245135 3.697888 3.437131 4.522927 0.000000 4.064260 1.281631 3.724892 4.244394 1.404093 3.617888 3.008409 0.000000 3.561850 3.791736 1.274981 3.957839 3.102970 4.262167 1.414967 3.067133 0.000000 2.408713 4.210415 4.041898 1.413935 2.542385 2.315565 2.480368 2.949927 2.777310 0.000000 3.702242 3.516798 4.221400 2.235229 1.406071 1.389707 3.247756 2.385661 3.080570 1.417176 0.000000 4.271272 5.652564 5.861566 1.380458 3.509682 1.351746 4.674278 4.495621 4.628449 2.249696 2.174005 0.000000 1.266881 4.291981 3.544413 2.511078 3.323950 3.768155 1.431577 3.120219 2.425305 1.470990 2.663865 3.648375 0.000000 2.987826 6.756941 6.009832 1.473618 5.019174 3.685142 4.306495 5.479446 4.789286 2.581850 3.677177 2.542252 3.056735 0.000000 5.878711 2.692731 4.637552 4.716272 1.475627 2.945552 4.701454 2.515195 4.041266 3.848766 2.521553 4.253303 4.740873 6.174854 0.000000 2.860433 4.390423 2.682285 5.011214 4.583830 5.926058 1.472384 3.783409 2.517896 3.836216 4.607211 6.071299 2.536847 5.418163 5.811201 0.000000 5.117388 6.681167 6.846474 2.170667 4.513342 2.166196 5.693201 5.550527 5.625914 3.290441 3.229639 1.087313 4.625984 2.846502 5.091338 7.083638 0.000000 4.053011 7.577680 6.966014 2.100526 5.694202 3.954365 5.367057 6.307180 5.738685 3.444254 4.301049 2.634428 4.121932 1.101464 6.712566 6.514496 2.488841 0.000000 3.081305 7.073653 5.644113 2.128909 5.400972 4.271355 4.116020 5.827707 4.518574 2.927800 4.117030 3.226664 3.111439 1.103343 6.541555 5.168361 3.553153 1.795310 0.000000 2.503226 6.818892 6.319807 2.119862 5.336044 4.300398 4.350618 5.546481 5.126969 2.898224 4.105649 3.276715 2.999892 1.100006 6.620930 5.246015 3.644284 1.804422 1.789321 0.000000 6.270587 2.860407 4.128025 5.295332 2.123049 3.707689 4.717460 2.922998 3.799512 4.336100 3.163129 4.939887 5.056438 6.703885 1.104420 5.748378 5.787057 7.299270 6.907059 7.204572 0.000000 6.458107 2.509322 5.374789 5.494690 2.112153 3.695759 5.377799 2.712946 4.866875 4.605669 3.300653 5.016369 5.408490 6.952349 1.102537 6.335684 5.824297 7.483242 7.410159 7.288314 1.788438 0.000000 6.231078 3.745691 5.301861 4.529162 2.092481 2.443921 5.277642 3.381539 4.581431 3.972844 2.575864 3.774537 5.116772 5.989839 1.098583 6.527166 4.446034 6.362319 6.405593 6.557575 1.812848 1.812727 0.000000 3.662535 3.773317 2.733451 5.657431 4.492568 6.222383 2.112930 3.469763 2.845999 4.352611 4.842819 6.578332 3.226311 6.251056 5.596529 1.103822 7.636582 7.333187 6.104225 6.078083 5.474395 5.971240 6.450152 0.000000 3.570821 5.241466 2.612412 5.622436 5.380591 6.625419 2.120894 4.705064 2.787275 4.546895 5.356593 6.706863 3.281574 5.895774 6.510900 1.102911 7.677275 6.978611 5.448198 5.802340 6.304240 7.115541 7.195946 1.790244 0.000000 2.378511 4.925411 3.750512 5.036034 5.083549 6.221987 2.088277 4.221828 3.397686 4.006203 4.958049 6.211118 2.567371 5.238448 6.428639 1.098780 7.180248 6.334437 5.063373 4.852027 6.518848 6.894162 7.100809 1.812791 1.808527 0.000000 C7H10N6O3 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 0 216.11329999999992 AuxInfo=1/0/N:14,15,16,12,10,11,13,6,8,9,4,5,7,1,2,3/CRV:4.3,5.3,6.3,7.3,8.2,9.2,10.2,14.1,15.1,16.1/rA:26O1O1O1NNN2NN2N2C3C3C3C3CCCHHHHHHHHHH/rB:;;;;;;s2s5;s3s7;s4;s5s6s10;s4s6;s1s7s10;s4;s5;s7;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6246906 0.5378737 0.3510834 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= 6786 NPrTT= 35346 LenC2= 6275 LenP2D= 21122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.39D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -825.395923704315 -825.368778916740 0.027144787575 -825.529937669369 -0.161158752628 -822.548956860883 2.980980808486 -825.287511980747 -2.738555119864 -825.636910033776 -0.349398053029 -825.651139227219 -0.014229193443 -825.734681459534 -0.083542232315 -825.773205132538 -0.038523673004 -825.775187735099 -0.001982602561 -825.777939629045 -0.002751893947 -825.777976599703 -0.000036970657 -825.777982702258 -0.000006102556 -825.777986832016 -0.000004129758 -825.777925314114 0.000061517903 -825.777925471630 -0.000000157516 -825.777925392796 0.000000078834 -825.777925589126 -0.000000196330 -825.777925634447 -0.000000045322 -825.777925636970 -0.000000002522 -825.777925637079 -0.000000000109 -825.777925637113 -0.000000000034 -825.777925637142 -0.000000000029 -825.777925637 23 8.223716369011e+02 -4.228653982111e+03 1.431659114980e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662833. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.81D-15 1.23D-09 XBig12= 5.48D+02 1.32D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.81D-15 1.23D-09 XBig12= 6.01D+02 4.33D+00. 78 vectors produced by pass 2 Test12= 8.81D-15 1.23D-09 XBig12= 3.03D+00 1.79D-01. 78 vectors produced by pass 3 Test12= 8.81D-15 1.23D-09 XBig12= 1.40D-03 2.95D-03. 64 vectors produced by pass 4 Test12= 8.81D-15 1.23D-09 XBig12= 3.29D-07 4.17D-05. 16 vectors produced by pass 5 Test12= 8.81D-15 1.23D-09 XBig12= 2.56D-11 3.90D-07. 3 vectors produced by pass 6 Test12= 8.81D-15 1.23D-09 XBig12= 1.96D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.40D-14 Solved reduced A of dimension 395 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.823 -2.843 145.663 2.015 11.995 94.281 400.370 -26.690 295.108 -3.567 58.832 217.041 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1420.500S Fri Jul 7 07:40:26 2017 -18.80961 -18.79044 -18.78169 -14.13530 -14.11953 -14.09697 -14.09245 -14.08811 -14.02204 -10.04924 -9.99773 -9.98775 -9.97672 -9.96184 -9.94345 -9.93791 -1.07194 -1.05330 -0.99432 -0.97519 -0.90282 -0.89067 -0.84448 -0.73859 -0.69752 -0.69405 -0.68466 -0.65364 -0.62334 -0.57511 -0.55163 -0.50919 -0.49337 -0.47714 -0.46286 -0.45862 -0.45578 -0.45167 -0.44189 -0.43438 -0.41519 -0.40023 -0.39331 -0.38454 -0.37937 -0.37359 -0.37267 -0.36663 -0.36208 -0.35113 -0.33525 -0.29516 -0.26829 -0.26298 -0.25758 -0.24624 -0.21603 -0.20855 -0.19892 -0.13456 -0.11080 -0.07856 -0.03385 0.01281 0.05677 0.06661 0.07337 0.07593 0.08712 0.09370 0.09975 0.10375 0.11529 0.12470 0.13142 0.13838 0.14435 0.15766 0.16252 0.17057 0.17302 0.18985 0.19063 0.20174 0.20522 0.21290 0.21596 0.22511 0.22744 0.24286 0.25638 0.26396 0.26952 0.27808 0.29577 0.30447 0.31067 0.31424 0.32172 0.34300 0.35907 0.37020 0.38129 0.38969 0.40918 0.41520 0.43602 0.43812 0.44841 0.46359 0.47429 0.48545 0.50563 0.51795 0.52756 0.54337 0.56982 0.57435 0.59023 0.60281 0.60965 0.62275 0.63294 0.64054 0.66408 0.67815 0.69615 0.72101 0.76293 0.77787 0.79048 0.80132 0.81178 0.82721 0.84308 0.86579 0.88923 0.89033 0.90978 0.92853 0.95500 0.96498 0.99003 1.01621 1.04341 1.06213 1.07178 1.08133 1.09176 1.10829 1.12190 1.14214 1.16450 1.17922 1.18353 1.20846 1.24909 1.38022 1.40414 1.40896 1.52475 1.63224 1.65025 1.68114 22.31473 22.43908 22.51186 22.53315 22.54799 22.56481 22.66406 31.29187 31.32286 31.43471 31.44824 31.46376 31.55339 41.45998 41.48425 41.52511 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 O O O N N N N N N C C C C C C C H H H H H H H H H H -0.245949 -0.251106 -0.219462 -0.163905 -0.129862 -0.109553 -0.137720 0.037788 0.069637 0.217672 0.169873 -0.223438 0.236846 -0.608767 -0.637240 -0.621423 0.269926 0.227489 0.249790 0.286146 0.260175 0.255613 0.273576 0.272079 0.253448 0.268365 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 N N N N N C C C C C C C -0.245949 -0.251106 -0.219462 -0.163905 -0.129862 -0.109553 -0.137720 0.037788 0.069637 0.217672 0.169873 0.046488 0.236846 0.154659 0.152124 0.172469 0.00000 1.94355343e+00 -3.47925486e-01 4.39150807e-01 1.75823450e+02 -2.84308954e+00 1.45662770e+02 2.01473800e+00 1.19953001e+01 9.42812806e+01 0.0005 0.0006 0.0009 2.9693 5.4527 7.4939 38.8889 47.1299 63.0236 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 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 38.8727 47.1117 63.0092 83.3614 93.6671 101.0992 106.2337 116.8514 121.9234 162.0704 210.7228 232.2583 254.4119 283.8381 310.3571 319.5372 354.1979 371.4477 381.8800 383.7650 423.3378 450.8847 494.0308 566.8687 616.3857 675.8270 725.6977 743.9219 763.3696 785.4845 807.1889 853.7637 887.5931 934.8590 980.3566 1056.8165 1112.1084 1114.3494 1125.3316 1133.8477 1146.0915 1168.8013 1187.2266 1243.7393 1296.1111 1325.1907 1346.8196 1356.3541 1363.5508 1395.9901 1411.3610 1413.8079 1431.2025 1456.3286 1457.6372 1459.8834 1468.0961 1470.4026 1480.1686 1495.8983 1538.1810 1583.8596 3004.7469 3008.4655 3010.9173 3094.0167 3096.0948 3106.6646 3132.7924 3149.0861 3150.1492 3241.0827 4.2158 6.7851 4.1553 1.8834 3.6666 1.3315 1.9593 1.3798 2.2260 5.2930 5.3282 4.5375 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