Gaussian 09 GINC-KIMIK2075 CBGUSER 000076609 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 174.09319999999997 0 1 AuxInfo=1/0/N:12,11,7,10,13,9,8,6,4,5,1,2,3/E:(12,13)/CRV:1.3,2.3,5.2,6.3,7.3,8.1,12.1,13.1/rA:20OO1O1NNN1CC3C3CC3C3C2HHHHHHH/rB:;;;s2s3;;s4;s4s5;s4;s1s7;s8;s9s11;s6s9;s7;s7;s10;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30667.inp" -scrdir="/scratch/" chk=000076609.chk nprocshared=4 mem=3GB #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 000076609 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 2 2 2 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 6 7 7 7 8 9 9 10 10 11 11 12 10 20 5 5 7 8 9 8 13 10 14 15 11 12 13 16 17 12 18 19 1.4218 0.9723 1.2632 1.2631 1.4493 1.3704 1.3706 1.4029 1.1687 1.5228 1.0912 1.0992 1.3774 1.3773 1.4221 1.0953 1.0941 1.4168 1.0816 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 8 2 2 3 4 4 4 10 10 14 4 4 5 4 4 12 1 1 1 7 7 16 8 8 12 9 9 11 1 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 20 8 9 9 3 8 8 10 14 15 14 15 15 5 11 11 12 13 13 7 16 17 16 17 17 12 18 18 11 19 19 107.5333 125.3451 125.0795 109.5754 120.6782 119.6529 119.6688 112.5165 112.6786 106.8121 114.9444 107.6105 101.172 122.5429 107.838 129.6191 107.8366 125.1811 126.9823 109.6808 108.3649 107.9389 111.6163 111.5759 107.5311 107.3766 126.2153 126.408 107.3734 126.0946 126.532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 6 6 13 13 9 9 1 1 -1 -2 179.9993 estimate D2E/DX2|estimate D2E/DX2 180.0009 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 20 20 20 8 8 8 9 9 9 7 7 9 9 7 7 8 8 2 2 3 3 4 4 4 14 14 14 15 15 15 4 4 5 5 4 4 13 13 8 8 18 18 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 16 17 10 14 15 10 14 15 5 11 5 11 12 13 12 13 4 11 4 11 1 16 17 1 16 17 1 16 17 12 18 12 18 11 19 11 19 9 19 9 19 60.0774 -61.9941 -178.167 -90.0648 41.8502 152.0702 90.0012 -138.0838 -27.8638 0.07 -179.9794 -179.9873 -0.0368 179.9857 -0.0495 0.0428 -179.9924 179.9419 0.003 -0.0844 179.9768 -178.3184 -58.2086 62.1307 50.903 171.0128 -68.6479 -60.9259 59.1838 179.5232 0.0163 -179.9753 179.9622 -0.0294 -0.0318 179.9665 -179.9957 0.0026 0.0096 -179.9887 -179.9989 0.0029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 120 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 4007 LenP2D= 14255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.74D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00343 0.00436 0.01066 0.01583 0.01639 0.01970 0.02065 0.02161 0.02199 0.02264 0.02730 0.04376 0.04925 0.05235 0.05912 0.07649 0.09202 0.09621 0.10249 0.11584 0.12711 0.13969 0.15366 0.16000 0.16262 0.21845 0.22153 0.22771 0.24474 0.24924 0.24966 0.25089 0.28036 0.30016 0.33771 0.34155 0.34332 0.34534 0.35786 0.35808 0.36867 0.38750 0.41166 0.42171 0.42844 0.44115 0.46506 0.49145 0.50642 0.52798 0.54838 0.75729 0.78271 1.19846 RFO step: Lambda=-6.15984199D-07. 1 2 3 0.00234277 0.00000316 0.00000000 0.00000293 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.76117 1.87199 2.44414 2.45857 2.80680 2.64350 2.65277 2.72010 2.26368 2.93286 2.07614 2.08841 2.66821 2.68010 2.68536 2.09833 2.08030 2.67271 2.05346 2.05521 1.91952 2.26626 2.15579 1.86024 2.16548 2.04055 2.07712 1.95675 1.90827 1.86759 1.90781 1.91805 1.90449 2.17481 1.91922 2.18914 1.90652 2.12894 2.24771 1.92014 1.95543 1.83620 1.92204 1.91841 1.90981 1.86559 2.17773 2.23986 1.87314 2.18221 2.22783 3.15299 3.13190 1.31063 -0.83359 -2.90710 -1.46179 0.65684 2.71726 1.62782 -2.53673 -0.47630 -0.03724 3.10750 -3.13362 0.01111 -3.10892 0.03907 -0.00896 3.13903 -3.07558 0.06239 0.07353 -3.07169 -3.05903 -0.89530 1.21008 1.10526 -3.01420 -0.90882 -0.98441 1.17932 -2.99849 -0.00900 3.13437 3.13576 -0.00405 0.00355 -3.13604 3.13818 -0.00141 0.00326 -3.14040 -3.14019 -0.00067 -0.00004 0.00000 0.00007 -0.00001 -0.00001 -0.00002 -0.00005 0.00002 -0.00002 -0.00006 0.00001 -0.00015 -0.00023 -0.00008 -0.00008 -0.00004 -0.00002 -0.00010 0.00001 -0.00002 0.00000 0.00001 0.00004 -0.00005 0.00000 -0.00008 0.00008 0.00000 0.00007 -0.00003 -0.00013 0.00002 0.00006 -0.00007 0.00005 0.00002 -0.00001 0.00002 -0.00001 -0.00005 -0.00005 0.00006 0.00010 -0.00008 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00005 0.00007 0.00001 -0.00001 0.00004 -0.00007 0.00003 0.00004 -0.00007 0.00002 0.00005 0.00005 0.00005 0.00005 -0.00005 -0.00001 -0.00005 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00004 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00004 0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00006 -0.00007 0.00000 -0.00006 -0.00003 0.00002 -0.00002 -0.00008 -0.00005 -0.00003 -0.00003 -0.00004 -0.00002 -0.00005 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00005 -0.00002 -0.00006 -0.00006 0.00012 -0.00004 0.00004 0.00000 -0.00001 -0.00004 0.00005 -0.00001 -0.00006 0.00008 0.00003 -0.00009 0.00006 -0.00002 -0.00004 0.00006 0.00001 -0.00004 0.00003 0.00066 -0.00042 0.00003 0.00004 -0.00004 -0.00003 -0.00008 0.00007 -0.00002 -0.00008 0.00008 -0.00011 -0.00010 -0.00012 -0.00010 0.00009 0.00005 0.00010 0.00005 0.00003 0.00001 -0.00006 -0.00008 0.00042 0.00036 0.00039 0.00042 0.00036 0.00039 0.00035 0.00028 0.00031 0.00007 0.00002 0.00008 0.00003 -0.00006 -0.00004 -0.00001 0.00001 -0.00001 -0.00002 0.00004 0.00003 -0.00008 0.00003 0.00020 0.00006 -0.00011 0.00009 -0.00010 0.00022 0.00009 -0.00037 0.00013 -0.00036 -0.00041 -0.00006 -0.00017 -0.00002 0.00000 -0.00022 0.00004 -0.00003 0.00011 0.00004 0.00021 -0.00023 0.00010 -0.00033 0.00023 -0.00007 0.00043 0.00001 -0.00136 0.00032 0.00073 -0.00031 0.00017 0.00013 0.00004 0.00009 -0.00014 -0.00037 -0.00023 0.00041 0.00059 -0.00054 0.00011 -0.00002 0.00004 -0.00002 0.00002 0.00006 -0.00008 0.00027 -0.00011 0.00448 0.00414 0.00388 -0.00020 -0.00166 -0.00055 0.00015 -0.00132 -0.00021 0.00241 0.00213 0.00210 0.00182 -0.00222 -0.00057 -0.00194 -0.00029 0.00176 0.00208 0.00170 0.00202 -0.00354 -0.00368 -0.00351 -0.00311 -0.00324 -0.00308 -0.00336 -0.00350 -0.00333 -0.00100 -0.00046 -0.00128 -0.00074 0.00136 0.00086 -0.00044 -0.00094 -0.00022 0.00029 -0.00078 -0.00027 -0.00006 0.00002 0.00017 0.00006 -0.00005 0.00002 -0.00009 0.00016 0.00006 -0.00036 0.00012 -0.00044 -0.00045 -0.00008 -0.00020 -0.00005 -0.00002 -0.00027 0.00004 -0.00004 0.00011 0.00002 0.00025 -0.00026 0.00010 -0.00035 0.00025 -0.00010 0.00048 -0.00001 -0.00142 0.00026 0.00085 -0.00034 0.00022 0.00013 0.00004 0.00005 -0.00010 -0.00039 -0.00029 0.00049 0.00063 -0.00064 0.00016 -0.00004 0.00000 0.00004 0.00003 0.00002 -0.00005 0.00092 -0.00053 0.00450 0.00418 0.00384 -0.00022 -0.00175 -0.00048 0.00012 -0.00140 -0.00013 0.00229 0.00203 0.00198 0.00172 -0.00213 -0.00052 -0.00185 -0.00024 0.00179 0.00209 0.00164 0.00195 -0.00312 -0.00332 -0.00312 -0.00269 -0.00289 -0.00269 -0.00301 -0.00322 -0.00302 -0.00093 -0.00044 -0.00120 -0.00071 0.00130 0.00082 -0.00045 -0.00093 -0.00023 0.00027 -0.00074 -0.00024 2.76111 1.87201 2.44431 2.45863 2.80675 2.64352 2.65268 2.72026 2.26374 2.93250 2.07625 2.08796 2.66775 2.68002 2.68515 2.09828 2.08028 2.67244 2.05350 2.05517 1.91963 2.26628 2.15604 1.85998 2.16558 2.04020 2.07738 1.95666 1.90875 1.86758 1.90639 1.91831 1.90535 2.17447 1.91944 2.18927 1.90655 2.12899 2.24761 1.91975 1.95514 1.83669 1.92267 1.91778 1.90997 1.86555 2.17774 2.23990 1.87317 2.18223 2.22778 3.15391 3.13137 1.31513 -0.82941 -2.90327 -1.46201 0.65509 2.71678 1.62795 -2.53813 -0.47644 -0.03495 3.10953 -3.13164 0.01283 -3.11105 0.03855 -0.01080 3.13879 -3.07379 0.06449 0.07517 -3.06974 -3.06215 -0.89862 1.20695 1.10258 -3.01709 -0.91151 -0.98742 1.17610 -3.00151 -0.00993 3.13392 3.13457 -0.00476 0.00485 -3.13523 3.13773 -0.00234 0.00303 -3.14013 -3.14094 -0.00091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000230 0.000050 0.009721 0.002343 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.284364e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 4 4 4 5 6 7 7 7 8 9 9 10 10 11 11 12 10 20 5 5 7 8 9 8 13 10 14 15 11 12 13 16 17 12 18 19 1.4612 0.9906 1.2934 1.301 1.4853 1.3989 1.4038 1.4394 1.1979 1.552 1.0986 1.1051 1.412 1.4182 1.421 1.1104 1.1008 1.4143 1.0866 1.0876 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 10 7 7 8 2 2 3 4 4 4 10 10 14 4 4 5 4 4 12 1 1 1 7 7 16 8 8 12 9 9 11 1 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 20 8 9 9 3 8 8 10 14 15 14 15 15 5 11 11 12 13 13 7 16 17 16 17 17 12 18 18 11 19 19 109.9804 129.8469 123.5176 106.5838 124.0729 116.9152 119.0104 112.1136 109.3355 107.005 109.3094 109.8964 109.1194 124.6076 109.9634 125.4288 109.2354 121.9792 128.7842 110.0159 112.0377 105.2063 110.1249 109.917 109.4238 106.8904 124.7749 128.3346 107.3232 125.0314 127.6452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 A32 6 13 9 1 -1 180.6529 -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 20 20 20 8 8 8 9 9 9 7 7 9 9 7 7 8 8 2 2 3 3 4 4 4 14 14 14 15 15 15 4 4 5 5 4 4 13 13 8 8 18 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 10 10 10 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 7 16 17 10 14 15 10 14 15 5 11 5 11 12 13 12 13 4 11 4 11 1 16 17 1 16 17 1 16 17 12 18 12 18 11 19 11 19 9 19 9 75.0935 -47.7612 -166.5648 -83.7545 37.6341 155.6878 93.2675 -145.3439 -27.2902 -2.1336 178.0465 -179.5433 0.6368 -178.1279 2.2386 -0.5132 179.8534 -176.2176 3.5747 4.2129 -175.9948 -175.2695 -51.2971 69.3322 63.3268 -172.7008 -52.0714 -56.4025 67.5699 -171.8008 -0.5159 179.586 179.6661 -0.2321 0.2032 -179.682 179.8044 -0.0809 0.1867 -179.9319 -179.9199 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.09319999999997 AuxInfo=1/0/N:12,11,7,10,13,9,8,6,4,5,1,2,3/E:(12,13)/CRV:1.3,2.3,5.2,6.3,7.3,8.1,12.1,13.1/rA:20OO1O1NNN1CC3C3CC3C3C2HHHHHHH/rB:;;;s2s3;;s4;s4s5;s4;s1s7;s8;s9s11;s6s9;s7;s7;s10;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.824214 0.000000 3.839858 2.195262 0.000000 3.701879 3.566699 2.765886 0.000000 4.651776 1.263202 1.263080 2.431959 0.000000 5.049677 7.061538 6.209402 3.561265 5.988063 0.000000 2.408047 4.225509 2.624575 1.449269 2.963441 3.811807 0.000000 4.598493 2.305943 2.306026 1.370369 1.402912 4.760047 2.505221 0.000000 4.575229 4.538767 4.108554 1.370621 3.577608 2.590784 2.502438 2.239447 0.000000 1.421805 4.805038 3.122616 2.471740 3.619864 4.293278 1.522776 3.348640 3.345158 0.000000 5.765098 2.906459 3.620328 2.220725 2.515938 4.794869 3.624556 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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 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13231 0.85951 0.94790 0.89388 1.14992 1.06348 1.24729 0.33478 0.33331 0.43395 1.13271 0.85884 0.98875 0.92672 1.01367 1.23701 1.05655 0.24794 0.36694 0.36002 1.13267 0.85887 0.98383 0.93179 1.37890 0.89698 1.04702 0.43652 0.17445 0.36358 1.15913 0.83097 0.83229 0.69482 0.97856 1.01671 1.11855 0.07958 0.10893 0.37016 1.15950 0.83056 0.89441 0.57876 1.00413 0.97713 0.99634 0.14939 0.07861 0.29013 1.16041 0.82959 0.95217 0.76420 1.07150 0.81023 0.83655 0.14993 0.19463 0.21626 1.17425 0.81412 0.73895 0.64811 0.98922 0.75569 0.93128 0.19301 0.06372 0.15418 1.17416 0.81422 0.76925 0.16785 0.78912 0.92226 0.92748 -0.04699 -0.01909 0.18905 1.17418 0.81425 0.75876 0.23497 0.85433 0.90387 0.89674 -0.08966 -0.11268 0.18643 1.17433 0.81425 0.74736 0.58451 0.98867 0.73396 0.89889 0.24606 0.03790 0.09672 1.17431 0.81417 0.75415 0.51755 0.93300 0.91636 0.79738 0.08865 0.13778 0.21387 1.17431 0.81415 0.75279 0.54103 0.91013 0.93273 0.80500 0.05782 0.13100 0.22559 1.17450 0.81372 0.78466 0.24216 0.94976 0.81616 0.81064 0.15909 0.25279 0.20356 0.50703 0.18111 0.51750 0.25743 0.52036 0.27182 0.51727 0.23275 0.50859 0.19525 0.51147 0.20378 0.49977 0.15916 -2.1618 2.3741 0.1612 3.2149 -99.7074 -75.3606 -72.5417 6.1227 -0.6899 -4.0174 -17.1708 7.1760 9.9948 6.1227 -0.6899 -4.0174 19.1242 71.4070 3.7891 -22.2651 -8.0341 -5.3505 4.1284 -1.5944 6.8809 7.3097 -2122.9812 -1343.4716 -139.2350 10.5353 18.6408 38.6432 -72.5702 1.9652 5.4085 -439.5370 -287.7627 -234.4908 -2.0603 -18.5535 -4.0680 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.09319999999997 AuxInfo=1/0/N:12,11,7,10,13,9,8,6,4,5,1,2,3/E:(12,13)/CRV:1.3,2.3,5.2,6.3,7.3,8.1,12.1,13.1/rA:20OO1O1NNN1CC3C3CC3C3C2HHHHHHH/rB:;;;s2s3;;s4;s4s5;s4;s1s7;s8;s9s11;s6s9;s7;s7;s10;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.165060 0.000000 4.131349 2.291499 0.000000 3.789776 3.640683 2.866135 0.000000 4.921084 1.293383 1.301020 2.513168 0.000000 5.002803 7.114239 6.341749 3.572470 6.074517 0.000000 2.469020 4.451141 2.860823 1.485294 3.168693 3.754125 0.000000 4.749403 2.330290 2.362410 1.398880 1.439417 4.784534 2.612576 0.000000 4.660345 4.555665 4.221078 1.403785 3.640116 2.618845 2.545465 2.246874 0.000000 1.461150 4.995183 3.254973 2.519992 3.760133 4.325127 1.552003 3.417771 3.423630 0.000000 5.930241 2.844299 3.684489 2.301999 2.534137 4.857178 3.756384 1.411955 2.281737 4.531841 0.000000 5.884781 4.209222 4.611579 2.300838 3.666459 3.672328 3.726081 2.270325 1.418248 4.532984 1.414335 0.000000 4.663045 5.935575 5.311921 2.470404 4.934533 1.197887 2.977112 3.607458 1.421029 3.710028 3.673061 2.560384 0.000000 2.741552 4.189611 2.319153 2.119835 2.933378 4.705621 1.098644 2.828745 3.365558 2.177930 4.134874 4.380216 3.928293 0.000000 2.698535 5.409083 3.899039 2.094643 4.153670 3.053023 1.105136 3.413957 2.638846 2.190310 4.348931 3.994333 2.548201 1.795468 0.000000 2.141369 5.455742 4.056832 2.720721 4.294113 3.820149 2.197171 3.674987 3.199751 1.110389 4.512783 4.276483 3.297312 3.095853 2.583971 0.000000 2.047102 4.414179 2.658686 2.853118 3.280830 5.268863 2.187376 3.307020 3.941205 1.100846 4.495482 4.804704 4.518797 2.464243 3.095891 1.804946 0.000000 6.872508 2.678884 4.159815 3.342046 2.879822 5.870038 4.755389 2.219143 3.342297 5.465474 1.086645 2.255582 4.703723 5.021676 5.403957 5.460206 5.283446 0.000000 6.802618 5.090928 5.684647 3.344480 4.688048 3.849313 4.714359 3.329869 2.228236 5.473181 2.249912 1.087568 2.940687 5.416875 4.847898 5.082088 5.794278 2.752598 0.000000 0.990614 6.889210 4.931955 4.094498 5.616100 4.533551 2.779875 5.240382 4.724563 2.026192 6.313667 6.051347 4.426415 3.219183 2.610390 2.355785 2.877577 7.319760 6.881813 0.000000 0.9604118 0.6959870 0.4201937 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 3987 LenP2D= 14106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.91D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -659.560595190521 -659.563970446921 -0.003375256400 -659.624348092770 -0.060377645849 -657.541889697914 2.082458394856 -659.800795036161 -2.258905338247 -659.668545187249 0.132249848912 -659.828316412827 -0.159771225579 -659.859905198125 -0.031588785298 -659.865300423402 -0.005395225277 -659.911956389190 -0.046655965788 -659.913301375978 -0.001344986789 -659.913442142124 -0.000140766146 -659.913451170833 -0.000009028709 -659.913452679780 -0.000001508947 -659.913488284886 -0.000035605106 -659.913488359226 -0.000000074339 -659.913488374047 -0.000000014822 -659.913488389695 -0.000000015648 -659.913488481290 -0.000000091594 -659.913488483431 -0.000000002141 -659.913488483634 -0.000000000203 -659.913488483675 -0.000000000041 -659.913488483676 -0.000000000001 -659.913488484 23 6.580152685726e+02 -3.095377825105e+03 1.001041842301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.50521172e-01 9.34045350e-01 6.34106507e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.012990294 -0.022731052 0.000079990 0.025914979 0.034038534 -0.009025458 -0.002040783 -0.045645707 0.009788157 0.001228159 -0.032046382 0.013759704 0.009374915 0.004201512 -0.000955400 -0.058800644 -0.012447831 0.004901121 -0.026447613 -0.006208145 0.016932817 -0.009029664 0.003877985 -0.002112434 -0.022482707 -0.006350576 0.001032242 0.007181112 0.005387796 -0.008501087 0.002743681 0.033575417 -0.008350364 0.014416756 0.032277486 -0.008534574 0.059641501 0.006435889 -0.003031226 0.010818782 -0.002600711 -0.007676272 -0.011465683 0.001940171 -0.000188552 -0.006863471 0.011308361 -0.005252972 0.006023941 -0.002851954 -0.000201108 0.003409539 0.001919089 -0.000668776 -0.002085886 0.002974610 -0.000757486 -0.014527208 -0.007054494 0.008761679 0.059641501 0.017622816 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -659.935185511399 -659.935245729115 -0.000060217716 -659.935237882519 0.000007846596 -659.935246650295 -0.000008767776 -659.935247185285 -0.000000534990 -659.935247639265 -0.000000453980 -659.935247667439 -0.000000028174 -659.935247667803 -0.000000000365 -659.935247667958 -0.000000000155 -659.935247667994 -0.000000000035 -659.935247668 10 6.570198576908e+02 -3.062123939546e+03 9.851700100408e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.814416 -18.814299 -18.785332 -14.232807 -14.121266 -14.055578 -10.024592 -10.014861 -9.988427 -9.975781 -9.973428 -9.957430 -9.956054 -1.125652 -0.976387 -0.966324 -0.952894 -0.873149 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13237 0.85947 0.94976 0.90679 1.06535 1.05245 1.31423 0.27590 0.35136 0.51262 1.13278 0.85880 0.99305 0.93419 1.06331 1.16515 1.05204 0.28636 0.34259 0.36776 1.13276 0.85882 0.98958 0.93763 1.36833 0.86777 1.04956 0.45248 0.18624 0.37632 1.15924 0.83095 0.83119 0.73117 0.96225 0.99951 1.10414 0.09519 0.13039 0.37494 1.15962 0.83052 0.89155 0.63179 0.98670 0.95760 0.98082 0.15413 0.06689 0.30008 1.16048 0.82956 0.95660 0.78057 1.04568 0.80736 0.83607 0.15671 0.20504 0.22759 1.17434 0.81414 0.74111 0.64986 0.98338 0.72900 0.92282 0.21186 0.04551 0.13135 1.17428 0.81424 0.76939 0.22783 0.76967 0.90094 0.91169 -0.06636 -0.00070 0.19449 1.17427 0.81428 0.75869 0.27340 0.84167 0.88587 0.88825 -0.10243 -0.11225 0.19332 1.17442 0.81427 0.74583 0.60618 0.97358 0.72603 0.88344 0.24011 0.04142 0.10882 1.17435 0.81419 0.75688 0.51916 0.93311 0.90048 0.79207 0.08238 0.13221 0.21802 1.17436 0.81418 0.75380 0.54757 0.90848 0.91618 0.79840 0.05539 0.13368 0.22616 1.17454 0.81375 0.78663 0.27253 0.94043 0.80722 0.80195 0.14462 0.25598 0.21059 0.50518 0.20600 0.51156 0.25589 0.51307 0.28336 0.51307 0.23010 0.50480 0.19727 0.50853 0.20996 0.48836 0.16540 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N N N C C C C C C C H H H H H H H -0.420314 -0.196021 -0.219490 -0.218960 0.040299 -0.005682 -0.403371 0.304509 0.384935 -0.314099 -0.322860 -0.328182 -0.208231 0.288826 0.232548 0.203569 0.256835 0.297932 0.281508 0.346250 0.00000 -9.23884067e-01 8.34334970e-01 -1.65951929e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3483 2.1207 -0.4218 3.1921 -98.9965 -74.6766 -73.5064 6.0883 0.4025 -2.5479 -16.6033 7.7166 8.8867 6.0883 0.4025 -2.5479 12.2187 66.6530 0.7405 -26.3276 -15.0650 -8.7354 4.0097 -1.3332 -2.3407 4.4058 -2178.1941 -1399.6592 -144.2188 -15.0479 40.9626 17.5384 -43.5588 16.6227 9.0493 -441.5194 -299.5886 -249.1777 1.0112 -4.2207 -14.6266 0 -659.9352477 8.554E-9 8.638E-5 -12.3441519,5.7370796,6.6070723,4.5265278,0.299222,-1.8942656 C01 [X(C7H7N3O3)] -0.9238841 0.834335 -0.1659519 @ -0.000002932 0.000056342 0.000042891 0.000034918 0.000075118 0.000009110 0.000034575 0.000011402 -0.000014716 -0.000017853 -0.000028649 0.000008890 -0.000092938 -0.000183896 -0.000045213 0.000018221 0.000009173 0.000025484 -0.000133060 0.000029261 0.000280667 -0.000081895 0.000351761 -0.000073538 -0.000001022 -0.000002490 -0.000118469 0.000028811 0.000032675 -0.000031706 -0.000070835 -0.000189177 0.000085996 0.000078209 -0.000060400 0.000079288 0.000050583 0.000008679 -0.000042180 0.000055502 -0.000107444 -0.000099972 0.000101088 0.000051878 -0.000127386 -0.000009244 -0.000090547 0.000018137 0.000000622 0.000061769 0.000026071 0.000011514 -0.000001308 0.000004387 -0.000001049 -0.000016952 0.000006759 -0.000003214 -0.000007196 -0.000034499 174.09319999999997 AuxInfo=1/0/N:12,11,7,10,13,9,8,6,4,5,1,2,3/E:(12,13)/CRV:1.3,2.3,5.2,6.3,7.3,8.1,12.1,13.1/rA:20OO1O1NNN1CC3C3CC3C3C2HHHHHHH/rB:;;;s2s3;;s4;s4s5;s4;s1s7;s8;s9s11;s6s9;s7;s7;s10;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000076609 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H7N3O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 174.09319999999997 0 1 AuxInfo=1/0/N:12,11,7,10,13,9,8,6,4,5,1,2,3/E:(12,13)/CRV:1.3,2.3,5.2,6.3,7.3,8.1,12.1,13.1/rA:20OO1O1NNN1CC3C3CC3C3C2HHHHHHH/rB:;;;s2s3;;s4;s4s5;s4;s1s7;s8;s9s11;s6s9;s7;s7;s10;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31257.inp" -scrdir="/scratch/" chk=000076609-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 000076609 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000300 0.000085 0.009798 0.003424 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.407549e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 759.9988580016 144 340 144 47 47 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.09319999999997 AuxInfo=1/0/N:12,11,7,10,13,9,8,6,4,5,1,2,3/E:(12,13)/CRV:1.3,2.3,5.2,6.3,7.3,8.1,12.1,13.1/rA:20OO1O1NNN1CC3C3CC3C3C2HHHHHHH/rB:;;;s2s3;;s4;s4s5;s4;s1s7;s8;s9s11;s6s9;s7;s7;s10;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.165059 0.000000 4.131349 2.291499 0.000000 3.789775 3.640683 2.866135 0.000000 4.921084 1.293383 1.301020 2.513168 0.000000 5.002803 7.114239 6.341749 3.572470 6.074518 0.000000 2.469020 4.451140 2.860824 1.485293 3.168693 3.754125 0.000000 4.749402 2.330290 2.362410 1.398880 1.439417 4.784534 2.612576 0.000000 4.660345 4.555665 4.221078 1.403786 3.640116 2.618845 2.545465 2.246874 0.000000 1.461150 4.995183 3.254972 2.519991 3.760133 4.325128 1.552003 3.417770 3.423630 0.000000 5.930241 2.844299 3.684488 2.301999 2.534137 4.857178 3.756384 1.411955 2.281737 4.531841 0.000000 5.884781 4.209223 4.611579 2.300838 3.666459 3.672328 3.726081 2.270325 1.418248 4.532984 1.414336 0.000000 4.663044 5.935575 5.311921 2.470404 4.934533 1.197888 2.977111 3.607458 1.421029 3.710028 3.673060 2.560384 0.000000 2.741552 4.189610 2.319153 2.119834 2.933378 4.705622 1.098644 2.828744 3.365558 2.177930 4.134873 4.380215 3.928292 0.000000 2.698534 5.409083 3.899039 2.094642 4.153670 3.053023 1.105136 3.413956 2.638846 2.190310 4.348931 3.994333 2.548201 1.795468 0.000000 2.141369 5.455741 4.056831 2.720720 4.294113 3.820149 2.197171 3.674986 3.199751 1.110389 4.512782 4.276482 3.297311 3.095853 2.583971 0.000000 2.047102 4.414179 2.658686 2.853118 3.280830 5.268863 2.187377 3.307020 3.941206 1.100846 4.495481 4.804704 4.518796 2.464243 3.095891 1.804945 0.000000 6.872508 2.678884 4.159815 3.342046 2.879822 5.870038 4.755388 2.219143 3.342297 5.465473 1.086645 2.255582 4.703723 5.021676 5.403957 5.460205 5.283446 0.000000 6.802618 5.090928 5.684647 3.344480 4.688048 3.849312 4.714359 3.329869 2.228235 5.473180 2.249913 1.087568 2.940687 5.416875 4.847898 5.082087 5.794278 2.752598 0.000000 0.990614 6.889210 4.931955 4.094498 5.616100 4.533552 2.779875 5.240381 4.724563 2.026192 6.313666 6.051347 4.426415 3.219183 2.610390 2.355785 2.877576 7.319760 6.881813 0.000000 C7H7N3O3 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 0 174.09319999999997 AuxInfo=1/0/N:12,11,7,10,13,9,8,6,4,5,1,2,3/E:(12,13)/CRV:1.3,2.3,5.2,6.3,7.3,8.1,12.1,13.1/rA:20OO1O1NNN1CC3C3CC3C3C2HHHHHHH/rB:;;;s2s3;;s4;s4s5;s4;s1s7;s8;s9s11;s6s9;s7;s7;s10;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.9604120 0.6959870 0.4201937 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= 4278 NPrTT= 22449 LenC2= 3987 LenP2D= 14106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.91D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -659.577251815263 -659.571712567999 0.005539247265 -659.646001876325 -0.074289308327 -657.394506446280 2.251495430045 -659.807022048865 -2.412515602584 -659.766179446303 0.040842602562 -659.875636832064 -0.109457385762 -659.896718111415 -0.021081279351 -659.921522582028 -0.024804470613 -659.933351547226 -0.011828965198 -659.935158953998 -0.001807406773 -659.935217562541 -0.000058608543 -659.935223375597 -0.000005813056 -659.935225009385 -0.000001633788 -659.935249215474 -0.000024206089 -659.935249265307 -0.000000049833 -659.935249260953 0.000000004354 -659.935249270086 -0.000000009133 -659.935249337869 -0.000000067783 -659.935249339624 -0.000000001755 -659.935249339669 -0.000000000045 -659.935249339682 -0.000000000014 -659.935249339685 -0.000000000003 -659.935249340 23 6.570198722500e+02 -3.062123939014e+03 9.851699594231e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 402653184 MDV= 348068403 LenX= 348068403 LenY= 348047226 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032370. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.24D-15 1.59D-09 XBig12= 6.96D+02 1.55D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.24D-15 1.59D-09 XBig12= 4.57D+02 4.54D+00. 60 vectors produced by pass 2 Test12= 7.24D-15 1.59D-09 XBig12= 1.50D+00 1.82D-01. 60 vectors produced by pass 3 Test12= 7.24D-15 1.59D-09 XBig12= 1.17D-03 4.49D-03. 51 vectors produced by pass 4 Test12= 7.24D-15 1.59D-09 XBig12= 2.42D-07 5.41D-05. 12 vectors produced by pass 5 Test12= 7.24D-15 1.59D-09 XBig12= 3.29D-11 1.22D-06. 2 vectors produced by pass 6 Test12= 7.24D-15 1.59D-09 XBig12= 6.54D-15 9.90D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 305 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.450 10.983 123.464 6.812 -9.163 53.961 428.053 31.578 279.150 25.233 -35.290 86.175 (Enter /mnt/data/applications/G09/g09/l716.exe) PT688.600S 2017-06-10T04:17:36.000+02:00 -18.81441 -18.81429 -18.78533 -14.23280 -14.12127 -14.05557 -10.02459 -10.01486 -9.98842 -9.97579 -9.97343 -9.95744 -9.95607 -1.12565 -0.97639 -0.96632 -0.95290 -0.87315 -0.79905 -0.77837 -0.70529 -0.69384 -0.61719 -0.59580 -0.55925 -0.53064 -0.50202 -0.49689 -0.48289 -0.46366 -0.44637 -0.43926 -0.42895 -0.42170 -0.40574 -0.38655 -0.36333 -0.34801 -0.33981 -0.33611 -0.30199 -0.28323 -0.27636 -0.27268 -0.25561 -0.25315 -0.24470 -0.15576 -0.08845 -0.06577 -0.01782 0.00739 0.03784 0.04021 0.06356 0.07353 0.08165 0.08985 0.09449 0.10600 0.12022 0.12689 0.14504 0.14629 0.16347 0.17604 0.19660 0.20083 0.21402 0.23177 0.23924 0.24485 0.26066 0.26937 0.28579 0.29293 0.30927 0.31511 0.32461 0.33276 0.33788 0.36024 0.36630 0.37635 0.39207 0.40492 0.41693 0.43459 0.45003 0.46176 0.48691 0.50382 0.52411 0.52908 0.56033 0.57713 0.59720 0.61368 0.62110 0.64300 0.65810 0.66378 0.68355 0.73436 0.75548 0.76102 0.79935 0.80833 0.82012 0.82657 0.84872 0.88372 0.90849 0.91216 0.95181 0.96868 0.99846 1.03109 1.03538 1.06411 1.13311 1.14252 1.15831 1.26314 1.33283 1.33815 1.37184 1.48008 1.55166 1.62506 1.73592 22.25513 22.39557 22.46230 22.52364 22.56860 22.61871 22.68667 31.32147 31.45312 31.47005 41.43784 41.45293 41.54030 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 O O O N N N C C C C C C C H H H H H H H -0.420294 -0.196034 -0.219527 -0.218774 0.040286 -0.005723 -0.403387 0.304508 0.384660 -0.314159 -0.322829 -0.328111 -0.208108 0.288828 0.232567 0.203589 0.256854 0.297906 0.281494 0.346254 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N N N C C C C C C C -0.074039 -0.196034 -0.219527 -0.218774 0.040286 -0.005723 0.118008 0.304508 0.384660 0.146284 -0.024922 -0.046618 -0.208108 0.00000 -6.18396239e-01 -1.07961363e+00 1.70701365e-01 1.67450150e+02 1.09832219e+01 1.23463778e+02 6.81224042e+00 -9.16288970e+00 5.39614525e+01 -8.2963 -2.2954 -0.0009 -0.0006 -0.0003 8.7390 43.7367 58.1389 75.3971 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 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