Gaussian 09 GINC-KIMIK2070 CBGUSER 000097005 EM64L-G09RevD.01 21-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:11,10,7,9,13,12,8,4,5,6,1,2,3/E:(12,13)/CRV:1.3,2.3,5.3,6.3,7.3,9.2,12.1,13.1/rA:22OO1O1NN2NCC3CC3C3C3C3HHHHHHHHH/rB:;;;;s2s3;s4;s4s5;s1s7;s8;s10;s6s11;s5s12;s7;s7;s4;s9;s9;s10;s11;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20131.inp" -scrdir="/scratch/" chk=000097005.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 000097005 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 4 4 5 5 6 7 7 7 8 9 9 10 10 11 11 12 13 9 22 6 6 7 8 16 8 13 12 9 14 15 10 17 18 11 19 12 20 13 21 1.4217 0.9724 1.2562 1.2561 1.4266 1.417 1.0134 1.3519 1.3519 1.4173 1.5178 1.097 1.0964 1.3856 1.0945 1.0947 1.3905 1.0835 1.3904 1.087 1.3856 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 8 8 2 2 3 4 4 4 9 9 14 4 4 5 1 1 1 7 7 17 8 8 11 10 10 12 6 6 11 5 5 12 1 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 22 8 16 16 13 3 12 12 9 14 15 14 15 15 5 10 10 7 17 18 17 18 18 11 19 19 12 20 20 11 13 13 12 21 21 107.5822 122.6673 120.7633 116.5689 116.367 121.8208 119.0879 119.0913 111.5551 109.8291 110.7465 108.3274 107.5575 108.734 118.7138 117.2424 124.0438 109.4041 108.5942 107.9819 111.1019 111.2359 108.4324 117.9025 124.307 117.7904 119.7398 118.3263 121.9339 121.0351 121.0567 117.9083 124.0387 113.5128 122.4486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 8 8 8 16 16 16 7 7 16 16 13 13 8 8 2 2 3 3 4 4 4 14 14 14 15 15 15 4 4 5 5 8 8 19 19 10 10 20 20 6 6 11 11 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 13 13 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 7 17 18 9 14 15 9 14 15 5 10 5 10 4 10 12 21 11 13 11 13 1 17 18 1 17 18 1 17 18 11 19 11 19 12 20 12 20 6 13 6 13 5 21 5 21 -60.2738 61.1411 178.5233 -178.0746 61.8034 -58.3081 2.1874 -117.9346 121.954 179.9907 0.0075 -0.2611 179.7557 -179.9974 -0.0154 0.0112 -179.9992 0.0057 -179.9851 179.9786 -0.0121 -61.5176 178.595 57.6936 59.4839 -60.4034 178.6952 176.8501 56.9628 -63.9386 179.9976 -0.1465 0.0154 179.8712 -0.0104 179.9641 -179.8758 0.0987 -179.9844 0.0066 0.0421 -179.9669 179.9838 -0.0049 -0.0072 -179.9959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 132 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4177 LenP2D= 14481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.06D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00520 0.00712 0.01399 0.01463 0.01480 0.02000 0.02172 0.02215 0.02231 0.02241 0.02271 0.02311 0.03002 0.04744 0.05370 0.05732 0.06046 0.08794 0.09474 0.11903 0.12558 0.14069 0.14791 0.15620 0.16012 0.16064 0.16839 0.21216 0.21860 0.22348 0.22422 0.23523 0.24668 0.24915 0.25000 0.25041 0.26249 0.31167 0.34042 0.34127 0.34336 0.34474 0.35177 0.35312 0.35625 0.40716 0.41166 0.43462 0.43719 0.44602 0.45413 0.46140 0.47391 0.49002 0.52233 0.53200 0.54745 0.78585 0.81015 RFO step: Lambda=-1.70598417D-07. 1 2 3 0.00276408 0.00000736 0.00000000 0.00000254 0.00000088 0.00000088 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.78027 1.87220 2.45289 2.45004 2.76394 2.59157 1.93958 2.61586 2.55170 2.75932 2.91191 2.10370 2.09365 2.71356 2.09396 2.08241 2.64271 2.06533 2.67941 2.06601 2.68080 2.06727 1.91931 2.19673 2.04082 2.03472 2.06394 2.16039 2.06001 2.06278 1.90284 1.93758 1.92812 1.92370 1.89767 1.87353 2.00295 2.14674 2.13349 1.94628 1.95329 1.81811 1.91831 1.92285 1.90239 2.07078 2.11368 2.09871 2.07308 2.12754 2.08256 2.09642 2.10111 2.08563 2.13936 2.04837 2.09545 -1.26362 0.89332 2.94606 -2.90983 1.25090 -0.82549 0.39609 -1.72637 2.48042 -3.08302 0.06127 -0.10524 3.03905 -3.12606 0.01286 -0.00205 -3.14140 0.00249 3.13754 -3.13942 -0.00437 -0.88580 -3.06245 1.12411 1.24507 -0.93159 -3.02821 -2.98895 1.11759 -0.97904 3.12457 -0.02435 -0.01413 3.12013 0.00439 -3.14111 -3.12994 0.00775 3.14087 0.00576 0.00308 -3.13203 3.14082 -0.00307 -0.00727 3.13203 -0.00010 0.00001 -0.00001 -0.00001 -0.00002 0.00006 0.00000 0.00008 -0.00006 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00005 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00004 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00005 0.00004 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00003 0.00002 0.00005 0.00002 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00011 0.00009 0.00012 0.00013 -0.00011 -0.00019 -0.00003 0.00008 -0.00012 0.00026 -0.00017 0.00006 0.00000 0.00017 0.00003 0.00007 -0.00007 0.00004 -0.00003 0.00001 0.00000 0.00000 0.00031 0.00011 0.00038 -0.00015 0.00008 0.00005 0.00000 -0.00005 0.00015 0.00004 -0.00015 0.00007 0.00001 -0.00013 -0.00009 0.00014 -0.00005 0.00010 0.00002 0.00029 -0.00039 0.00011 -0.00008 -0.00001 -0.00021 0.00021 -0.00008 0.00023 -0.00016 -0.00013 -0.00005 0.00019 -0.00013 0.00021 -0.00008 0.00086 0.00043 0.00051 0.00278 0.00257 0.00280 0.00032 0.00011 0.00034 -0.00162 -0.00190 0.00088 0.00060 -0.00016 0.00012 0.00001 -0.00001 0.00030 0.00031 -0.00033 -0.00033 -0.00025 -0.00005 0.00023 -0.00006 0.00014 0.00042 -0.00016 0.00003 0.00031 0.00012 0.00001 -0.00018 -0.00029 0.00011 0.00000 0.00022 0.00011 0.00001 0.00001 0.00012 0.00012 -0.00007 -0.00005 -0.00007 -0.00005 -0.00030 -0.00006 -0.00007 -0.00006 -0.00003 0.00018 -0.00002 0.00007 -0.00001 -0.00008 0.00005 -0.00007 -0.00002 -0.00004 0.00006 -0.00010 -0.00001 -0.00005 -0.00004 -0.00001 -0.00003 -0.00001 -0.00032 0.00039 -0.00015 0.00015 -0.00005 -0.00004 0.00002 0.00001 0.00003 0.00004 0.00000 -0.00014 0.00010 -0.00003 -0.00006 0.00008 -0.00002 0.00003 -0.00004 -0.00029 0.00038 -0.00008 -0.00005 0.00002 -0.00012 0.00010 0.00000 0.00011 -0.00011 0.00001 0.00001 -0.00002 0.00005 0.00001 -0.00006 0.00109 0.00158 0.00134 0.00311 0.00324 0.00325 0.00020 0.00032 0.00034 -0.00161 -0.00238 0.00128 0.00050 -0.00055 0.00022 0.00023 -0.00043 -0.00021 -0.00029 0.00025 0.00017 0.00070 0.00045 0.00031 0.00068 0.00043 0.00029 0.00062 0.00037 0.00023 0.00038 0.00026 -0.00045 -0.00058 0.00023 0.00018 0.00035 0.00031 0.00012 0.00019 0.00016 0.00023 -0.00037 0.00031 -0.00044 0.00024 -0.00040 0.00003 0.00005 0.00007 -0.00014 -0.00001 -0.00004 0.00015 -0.00013 0.00019 -0.00011 -0.00001 -0.00002 0.00013 0.00009 -0.00003 -0.00008 -0.00001 -0.00007 0.00000 -0.00003 -0.00001 -0.00001 0.00049 0.00023 -0.00001 0.00003 0.00001 0.00002 -0.00003 0.00018 0.00008 -0.00015 -0.00006 0.00011 -0.00016 -0.00015 0.00022 -0.00007 0.00013 -0.00002 0.00000 -0.00001 0.00003 -0.00013 0.00002 -0.00033 0.00031 -0.00008 0.00034 -0.00027 -0.00012 -0.00004 0.00016 -0.00008 0.00022 -0.00014 0.00195 0.00201 0.00185 0.00590 0.00581 0.00606 0.00052 0.00043 0.00068 -0.00323 -0.00428 0.00215 0.00110 -0.00071 0.00034 0.00024 -0.00044 0.00009 0.00002 -0.00009 -0.00016 0.00045 0.00039 0.00054 0.00062 0.00056 0.00071 0.00045 0.00040 0.00054 0.00050 0.00026 -0.00063 -0.00087 0.00034 0.00018 0.00058 0.00042 0.00012 0.00020 0.00028 0.00035 -0.00044 0.00026 -0.00051 0.00019 2.77987 1.87223 2.45294 2.45011 2.76380 2.59157 1.93954 2.61602 2.55157 2.75951 2.91180 2.10370 2.09363 2.71369 2.09405 2.08238 2.64263 2.06532 2.67934 2.06601 2.68077 2.06727 1.91930 2.19722 2.04105 2.03471 2.06398 2.16040 2.06003 2.06275 1.90302 1.93765 1.92797 1.92364 1.89778 1.87336 2.00280 2.14696 2.13342 1.94641 1.95326 1.81811 1.91830 1.92287 1.90227 2.07079 2.11335 2.09902 2.07300 2.12788 2.08230 2.09630 2.10107 2.08579 2.13928 2.04860 2.09531 -1.26168 0.89533 2.94791 -2.90393 1.25671 -0.81944 0.39661 -1.72594 2.48110 -3.08624 0.05699 -0.10308 3.04015 -3.12677 0.01319 -0.00181 3.14134 0.00258 3.13756 -3.13951 -0.00452 -0.88535 -3.06206 1.12464 1.24569 -0.93102 -3.02751 -2.98849 1.11798 -0.97850 3.12507 -0.02409 -0.01476 3.11927 0.00473 -3.14093 -3.12936 0.00817 3.14099 0.00595 0.00336 -3.13168 3.14039 -0.00281 -0.00778 3.13222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000024 0.009783 0.002764 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.494567e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 4 4 4 5 5 6 7 7 7 8 9 9 10 10 11 11 12 13 9 22 6 6 7 8 16 8 13 12 9 14 15 10 17 18 11 19 12 20 13 21 1.4713 0.9907 1.298 1.2965 1.4626 1.3714 1.0264 1.3843 1.3503 1.4602 1.5409 1.1132 1.1079 1.436 1.1081 1.102 1.3985 1.0929 1.4179 1.0933 1.4186 1.094 -DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 7 7 8 8 2 2 3 4 4 4 9 9 14 4 4 5 1 1 1 7 7 17 8 8 11 10 10 12 6 6 11 5 5 12 1 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 22 8 16 16 13 3 12 12 9 14 15 14 15 15 5 10 10 7 17 18 17 18 18 11 19 19 12 20 20 11 13 13 12 21 21 109.9684 125.8635 116.9304 116.5808 118.2553 123.7812 118.0301 118.1888 109.0246 111.0151 110.4731 110.2196 108.7282 107.3451 114.7608 122.9993 122.2397 111.5135 111.9151 104.1702 109.9109 110.171 108.999 118.6467 121.1048 120.2472 118.7785 121.8991 119.322 120.1163 120.3849 119.4978 122.5764 117.3632 120.0602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 22 22 22 8 8 8 16 16 16 7 7 16 16 13 13 8 8 2 2 3 3 4 4 4 14 14 14 15 15 15 4 4 5 5 8 8 19 19 10 10 20 20 6 6 11 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 13 13 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 7 17 18 9 14 15 9 14 15 5 10 5 10 4 10 12 21 11 13 11 13 1 17 18 1 17 18 1 17 18 11 19 11 19 12 20 12 20 6 13 6 13 5 21 5 -72.4002 51.1836 168.7967 -166.7209 71.6713 -47.2973 22.6941 -98.9137 142.1178 -176.6439 3.5106 -6.0297 174.1247 -179.1102 0.7366 -0.1174 180.0108 0.1426 179.768 -179.8756 -0.2502 -50.7525 -175.4655 64.4065 71.337 -53.376 -173.5039 -171.2541 64.033 -56.095 179.0247 -1.3954 -0.8095 178.7704 0.2513 -179.9726 -179.3323 0.4438 179.9586 0.3299 0.1766 -179.4521 179.9559 -0.1756 -0.4165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.09319999999997 AuxInfo=1/0/N:11,10,7,9,13,12,8,4,5,6,1,2,3/E:(12,13)/CRV:1.3,2.3,5.3,6.3,7.3,9.2,12.1,13.1/rA:22OO1O1NN2NCC3CC3C3C3C3HHHHHHHHH/rB:;;;;s2s3;s4;s4s5;s1s7;s8;s10;s6s11;s5s12;s7;s7;s4;s9;s9;s10;s11;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.937770 0.000000 8.948923 2.195337 0.000000 2.860579 6.286550 6.253408 0.000000 5.013832 4.722112 4.096046 2.382501 0.000000 8.270128 1.256171 1.256057 5.562556 3.702272 0.000000 2.399682 6.955743 7.293971 1.426628 3.707034 6.439312 0.000000 4.201123 4.898951 4.863442 1.416979 1.351947 4.145610 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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 21 H 1S 2S 22 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 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|21 H 1S|2S|22 H 1S|2S 1.13229 0.85956 0.94474 0.89004 1.33567 1.16363 0.96761 0.52694 0.41141 0.18009 1.13267 0.85891 0.98377 0.92285 1.28840 0.98421 1.05058 0.40155 0.22444 0.36853 1.13267 0.85890 0.98442 0.92392 1.23326 1.03783 1.05064 0.36927 0.25477 0.36712 1.15908 0.83120 0.81778 0.72052 0.94837 0.98531 1.19412 0.10443 0.11040 0.46280 1.15971 0.83035 0.88675 0.73433 0.96508 1.11024 0.87144 -0.04955 0.21308 0.29158 1.15951 0.83051 0.89674 0.58489 1.02370 0.96224 0.98682 0.17347 0.03924 0.30551 1.17422 0.81426 0.73514 0.60293 0.87275 0.85533 0.95540 0.04748 0.10063 0.22712 1.17439 0.81415 0.78042 0.23426 0.85231 0.93053 0.78375 -0.06294 0.16077 0.18800 1.17431 0.81419 0.74106 0.61817 0.89264 0.89371 0.83839 0.11040 0.19099 0.12136 1.17424 0.81412 0.75114 0.48085 0.93586 0.93278 0.80772 -0.00997 0.10966 0.26192 1.17438 0.81396 0.75752 0.55622 0.94127 0.96193 0.72002 0.05511 0.13679 0.19961 1.17418 0.81403 0.76422 0.28131 0.80779 0.96275 0.89023 -0.07634 -0.22274 0.22646 1.17438 0.81402 0.76842 0.53391 0.88948 0.98102 0.73244 0.18156 0.18356 0.18927 0.51900 0.26420 0.51694 0.25638 0.48977 0.16945 0.52074 0.26690 0.51764 0.24725 0.51870 0.21790 0.51086 0.19716 0.51239 0.18821 0.49800 0.15703 -7.0113 -3.4244 -0.1150 7.8037 -95.6264 -76.1276 -72.4567 11.7947 -0.5847 -1.4092 -14.2228 5.2759 8.9469 11.7947 -0.5847 -1.4092 -88.5410 -2.3495 7.1927 0.7468 -38.2174 -7.3733 -2.1869 1.3344 -1.1545 9.1381 -4684.6797 -435.6481 -108.9121 230.7444 0.1528 -2.8226 -0.1031 -29.1067 0.0715 -777.5193 -588.7219 -98.5614 -36.9952 4.1891 -1.0059 0 0 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:11,10,7,9,13,12,8,4,5,6,1,2,3/E:(12,13)/CRV:1.3,2.3,5.3,6.3,7.3,9.2,12.1,13.1/rA:22OO1O1NN2NCC3CC3C3C3C3HHHHHHHHH/rB:;;;;s2s3;s4;s4s5;s1s7;s8;s10;s6s11;s5s12;s7;s7;s4;s9;s9;s10;s11;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.139978 0.000000 8.921037 2.288497 0.000000 2.816036 6.351161 6.274002 0.000000 4.803044 4.793420 4.141597 2.321012 0.000000 8.350899 1.298015 1.296507 5.597287 3.750544 0.000000 2.490340 7.179031 7.454479 1.462615 3.720882 6.621920 0.000000 4.164392 4.991822 4.955763 1.371402 1.384255 4.229280 2.523934 0.000000 1.471255 8.610448 8.699893 2.446020 4.723047 7.969193 1.540918 3.764659 0.000000 5.173980 4.179940 4.790581 2.467337 2.469592 3.764020 3.011295 1.435954 4.482934 0.000000 6.486250 2.782755 3.655689 3.713905 2.845445 2.494012 4.406432 2.437842 5.862574 1.398460 0.000000 6.902766 2.366072 2.366762 4.138633 2.428695 1.460170 5.178153 2.769531 6.512244 2.423894 1.417880 0.000000 6.141230 3.658676 2.791340 3.560406 1.350299 2.498011 4.862244 2.347168 5.992833 2.789673 2.450243 1.418620 0.000000 2.850774 7.280930 7.689580 2.132215 4.156747 6.806803 1.113232 2.948296 2.190769 3.201424 4.544250 5.404810 5.206174 0.000000 3.427587 6.951935 7.484977 2.121385 4.098922 6.543136 1.107912 2.790929 2.167531 2.844439 4.197094 5.155659 5.076632 1.789455 0.000000 2.380488 6.967914 6.573675 1.026384 2.436791 6.075311 2.133664 2.047897 2.530537 3.364295 4.484951 4.651220 3.783967 2.761426 2.961946 0.000000 2.146942 9.329033 9.603556 3.406729 5.723100 8.791771 2.182943 4.653200 1.108077 5.152222 6.549478 7.346628 6.952201 2.486392 2.529862 3.600655 0.000000 2.042720 8.755002 8.753086 2.737703 4.811338 8.076261 2.181697 3.977544 1.101966 4.758523 6.077751 6.642714 6.065842 3.102330 2.478524 2.728420 1.799223 0.000000 5.137210 4.851914 5.769103 2.755938 3.455369 4.655313 2.725501 2.208613 4.229339 1.092928 2.165642 3.421649 3.882211 2.775059 2.300931 3.765448 4.688102 4.593975 0.000000 7.349845 2.449176 3.990592 4.638118 3.938182 2.703745 5.114454 3.448035 6.609473 2.183301 1.093286 2.173460 3.437881 5.153092 4.748629 5.480693 7.180307 6.849563 2.526783 0.000000 6.795270 4.010470 2.476180 4.412881 2.092353 2.723182 5.793489 3.330478 6.805031 3.883596 3.443412 2.182647 1.093953 6.157280 6.077184 4.437971 7.814306 6.822472 4.976035 4.343280 0.000000 0.990726 9.375003 9.223555 3.243502 5.192207 8.626334 2.784603 4.513803 2.035113 5.423833 6.727858 7.193052 6.489802 2.745307 3.788496 2.900797 2.380390 2.878228 5.321903 7.547060 7.159197 0.000000 2.9308111 0.2967397 0.2721576 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= 143 143 143 143 143 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4165 LenP2D= 14357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.19D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 22 MxSgA2= 22. 1 Closed 1 0 1 -660.837713903740 -660.918804617000 -0.081090713260 -661.052643545697 -0.133838928697 -658.231041844898 2.821601700799 -660.837650392511 -2.606608547613 -661.112946959454 -0.275296566943 -661.076161357901 0.036785601553 -661.144774379621 -0.068613021720 -661.149927448359 -0.005153068739 -661.150340413085 -0.000412964725 -661.150774804135 -0.000434391051 -661.150781702393 -0.000006898258 -661.150806592179 -0.000024889786 -661.150806522409 0.000000069770 -661.150806721001 -0.000000198592 -661.150806717228 0.000000003773 -661.150806787294 -0.000000070066 -661.150806793572 -0.000000006278 -661.150806793903 -0.000000000330 -661.150806793925 -0.000000000022 -661.150806793932 -0.000000000007 -661.150806794 21 6.591991340484e+02 -3.067103678795e+03 9.863950276671e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 402653184 MDV= 341775252 LenX= 341775252 LenY= 341752907 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.75844131e+00 -1.34725364e+00 -4.52311252e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.012990162 0.030183352 0.006761801 0.014734937 -0.051566195 0.003659716 0.021767849 0.048291287 -0.001670250 0.045696334 0.019348129 -0.002588987 0.003971498 0.009925678 -0.000444258 -0.003061583 0.001508836 -0.000276678 -0.008929224 -0.011346392 -0.007664249 -0.067114068 0.008239905 -0.003942666 0.001674428 -0.008061905 -0.007347074 0.024526834 -0.029515098 0.003230512 -0.007665195 -0.025477303 0.001167229 -0.010113296 -0.002609626 -0.000364583 -0.011005509 0.033638053 -0.002435679 0.001116314 -0.009091726 0.007105781 0.004081354 -0.008435533 -0.004952680 -0.004034017 0.007537776 0.002209995 -0.001419090 -0.011836815 -0.006549967 -0.001185193 0.004795069 -0.003046509 -0.005298499 -0.001610996 -0.000240996 0.006856727 -0.001723572 0.000409004 0.008257352 0.001652150 0.000295912 0.000132210 -0.003845075 0.016684625 0.067114068 0.016942212 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -661.171963991853 -661.171996032873 -0.000032041020 -661.171995146756 0.000000886117 -661.171996296324 -0.000001149567 -661.171996348298 -0.000000051974 -661.171996382624 -0.000000034326 -661.171996390187 -0.000000007562 -661.171996390220 -0.000000000034 -661.171996390278 -0.000000000058 -661.171996390268 0.000000000010 -661.171996390 10 6.582690347195e+02 -3.041707660138e+03 9.744692871375e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 402653184 MDV= 341775252 LenX= 341775252 LenY= 341752907 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= 11026 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.794953 -18.785583 -18.785527 -14.198958 -14.047611 -14.018720 -10.007027 -9.981933 -9.971672 -9.966803 -9.963488 -9.948386 -9.938542 -1.093352 -0.962403 -0.937560 -0.918066 -0.861095 -0.775938 -0.737157 -0.710529 -0.643891 -0.613307 -0.593088 -0.557093 -0.520021 -0.500814 -0.481852 -0.465875 -0.459319 -0.456518 -0.431852 -0.428422 -0.414032 -0.406030 -0.397637 -0.385633 -0.368890 -0.366612 -0.310079 -0.300937 -0.280611 -0.259153 -0.253523 -0.249381 -0.228771 -0.225289 -0.212581 -0.125189 -0.079036 -0.037699 0.005786 0.049984 0.062008 0.074724 0.081505 0.084285 0.094005 0.107179 0.112290 0.136017 0.144874 0.149445 0.154523 0.157926 0.175482 0.179581 0.188455 0.201858 0.225720 0.241660 0.262887 0.269466 0.269765 0.278196 0.282734 0.295190 0.311154 0.314743 0.327151 0.337011 0.345507 0.356464 0.368951 0.379256 0.386179 0.388983 0.409061 0.416922 0.440290 0.471975 0.505178 0.529442 0.535359 0.550254 0.553969 0.576822 0.588125 0.597299 0.616472 0.626861 0.645710 0.651621 0.680228 0.687201 0.697993 0.743829 0.755159 0.763928 0.814013 0.819961 0.837274 0.860687 0.879512 0.887168 0.900906 0.922705 0.962825 0.970659 0.993353 1.013525 1.065796 1.073483 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1.984931 2.511019 1.522538 2.138911 2.558406 1.731719 2.394225 2.238777 2.080993 2.075633 2.686224 2.682168 2.946216 2.325452 2.291827 2.803436 2.141272 2.050929 2.291739 2.129590 2.544174 2.627228 2.435329 2.375966 2.599268 2.428372 2.746930 2.566365 2.803474 2.681559 2.720009 2.768862 2.913080 2.834153 2.720249 2.753196 2.833295 2.787856 2.643151 2.668844 2.724840 2.765440 2.655163 2.772386 2.667943 3.197738 3.876845 3.471197 4.213507 4.887413 4.678813 5.353155 57.409172 57.408863 57.410659 57.399039 57.380524 57.394958 57.388024 80.066675 80.069021 80.071205 105.853346 105.851928 105.839259 6.582690347195D+02 PT1163.800S 2017-06-21T14:44:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N N N C C C C C C C H H H H H H H H H -0.411959 -0.215879 -0.212792 -0.334009 -0.013010 0.037359 -0.385257 0.144365 -0.395227 -0.258325 -0.316798 0.378113 -0.448057 0.216807 0.226678 0.340783 0.212365 0.235108 0.263403 0.291972 0.299395 0.344965 0.00000 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0.288819 0.290908 0.348202 0.00000 -3.33214736e+00 -1.46855347e+00 2.78549061e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.4695 -3.7327 0.7080 9.2826 -89.1400 -76.7030 -72.7329 10.9560 -4.1124 0.5618 -9.6147 2.8223 6.7924 10.9560 -4.1124 0.5618 -158.0236 -7.0285 8.2062 4.6957 -43.0170 26.0415 -7.0618 4.1340 0.4187 -2.8195 -4492.8189 -466.5489 -97.3241 214.3068 -124.9498 5.5196 -15.9734 -13.1022 -17.8830 -828.5294 -587.1202 -100.7238 1.7191 3.8623 -12.1575 0 -661.1719964 5.046E-9 4.444E-5 -7.1482896,2.0982889,5.0500007,8.1455252,-3.0574488,0.4176733 C01 [X(C7H9N3O3)] -3.3321474 -1.4685535 0.2785491 @ -0.000054529 -0.000080007 -0.000078675 0.000001140 0.000009274 0.000006033 0.000003248 -0.000016717 0.000006785 -0.000012020 -0.000009459 0.000132061 0.000090828 0.000084209 0.000013004 -0.000030745 -0.000013889 -0.000018908 -0.000044838 0.000018545 -0.000001471 0.000007124 -0.000101884 -0.000153293 0.000052740 0.000087157 0.000028021 0.000083707 -0.000007605 0.000023523 -0.000043061 0.000000322 -0.000003615 0.000002975 -0.000015291 -0.000004309 -0.000070981 -0.000017306 0.000060976 -0.000006022 -0.000002623 -0.000027048 0.000019273 0.000013980 0.000011593 -0.000032646 -0.000012035 -0.000017203 -0.000035665 0.000038256 0.000001680 0.000008529 -0.000016045 0.000019882 -0.000033296 0.000034340 0.000005665 0.000027678 0.000018918 -0.000003497 0.000017746 -0.000013409 -0.000017730 0.000048813 0.000001271 0.000016524 174.09319999999997 AuxInfo=1/0/N:11,10,7,9,13,12,8,4,5,6,1,2,3/E:(12,13)/CRV:1.3,2.3,5.3,6.3,7.3,9.2,12.1,13.1/rA:22OO1O1NN2NCC3CC3C3C3C3HHHHHHHHH/rB:;;;;s2s3;s4;s4s5;s1s7;s8;s10;s6s11;s5s12;s7;s7;s4;s9;s9;s10;s11;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000097005 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H9N3O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 174.09319999999997 0 1 AuxInfo=1/0/N:11,10,7,9,13,12,8,4,5,6,1,2,3/E:(12,13)/CRV:1.3,2.3,5.3,6.3,7.3,9.2,12.1,13.1/rA:22OO1O1NN2NCC3CC3C3C3C3HHHHHHHHH/rB:;;;;s2s3;s4;s4s5;s1s7;s8;s10;s6s11;s5s12;s7;s7;s4;s9;s9;s10;s11;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20733.inp" -scrdir="/scratch/" chk=000097005-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 000097005 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000143 0.000049 0.007342 0.002626 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.217797e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 747.7973491043 148 348 148 48 48 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 22 22 22 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 0 174.09319999999997 AuxInfo=1/0/N:11,10,7,9,13,12,8,4,5,6,1,2,3/E:(12,13)/CRV:1.3,2.3,5.3,6.3,7.3,9.2,12.1,13.1/rA:22OO1O1NN2NCC3CC3C3C3C3HHHHHHHHH/rB:;;;;s2s3;s4;s4s5;s1s7;s8;s10;s6s11;s5s12;s7;s7;s4;s9;s9;s10;s11;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.139978 0.000000 8.921037 2.288497 0.000000 2.816036 6.351160 6.274002 0.000000 4.803044 4.793420 4.141598 2.321012 0.000000 8.350900 1.298016 1.296506 5.597287 3.750545 0.000000 2.490341 7.179031 7.454479 1.462615 3.720882 6.621920 0.000000 4.164392 4.991823 4.955764 1.371401 1.384255 4.229280 2.523934 0.000000 1.471256 8.610448 8.699893 2.446020 4.723047 7.969193 1.540918 3.764658 0.000000 5.173980 4.179940 4.790582 2.467336 2.469591 3.764020 3.011295 1.435954 4.482934 0.000000 6.486250 2.782755 3.655689 3.713905 2.845445 2.494013 4.406432 2.437842 5.862573 1.398461 0.000000 6.902767 2.366071 2.366762 4.138633 2.428696 1.460170 5.178153 2.769531 6.512244 2.423895 1.417881 0.000000 6.141230 3.658676 2.791340 3.560405 1.350299 2.498012 4.862243 2.347167 5.992832 2.789673 2.450243 1.418621 0.000000 2.850775 7.280931 7.689580 2.132215 4.156747 6.806804 1.113233 2.948296 2.190769 3.201424 4.544250 5.404810 5.206174 0.000000 3.427587 6.951935 7.484977 2.121385 4.098921 6.543136 1.107912 2.790928 2.167531 2.844438 4.197094 5.155659 5.076631 1.789456 0.000000 2.380489 6.967913 6.573675 1.026384 2.436790 6.075310 2.133664 2.047896 2.530537 3.364294 4.484951 4.651220 3.783966 2.761426 2.961945 0.000000 2.146942 9.329032 9.603556 3.406728 5.723099 8.791771 2.182943 4.653199 1.108077 5.152221 6.549478 7.346628 6.952200 2.486392 2.529862 3.600654 0.000000 2.042720 8.755003 8.753086 2.737704 4.811338 8.076262 2.181698 3.977544 1.101966 4.758523 6.077751 6.642715 6.065842 3.102331 2.478525 2.728420 1.799223 0.000000 5.137211 4.851913 5.769103 2.755938 3.455368 4.655312 2.725501 2.208612 4.229339 1.092927 2.165641 3.421648 3.882210 2.775059 2.300931 3.765447 4.688102 4.593975 0.000000 7.349846 2.449175 3.990592 4.638118 3.938182 2.703745 5.114454 3.448036 6.609473 2.183302 1.093287 2.173460 3.437882 5.153093 4.748629 5.480693 7.180307 6.849564 2.526783 0.000000 6.795270 4.010470 2.476180 4.412881 2.092353 2.723182 5.793488 3.330478 6.805031 3.883596 3.443412 2.182647 1.093953 6.157280 6.077184 4.437971 7.814306 6.822473 4.976034 4.343280 0.000000 0.990725 9.375003 9.223555 3.243502 5.192206 8.626333 2.784604 4.513803 2.035113 5.423832 6.727858 7.193052 6.489801 2.745307 3.788497 2.900797 2.380390 2.878228 5.321903 7.547061 7.159196 0.000000 C7H9N3O3 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 0 174.09319999999997 AuxInfo=1/0/N:11,10,7,9,13,12,8,4,5,6,1,2,3/E:(12,13)/CRV:1.3,2.3,5.3,6.3,7.3,9.2,12.1,13.1/rA:22OO1O1NN2NCC3CC3C3C3C3HHHHHHHHH/rB:;;;;s2s3;s4;s4s5;s1s7;s8;s10;s6s11;s5s12;s7;s7;s4;s9;s9;s10;s11;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.9308114 0.2967397 0.2721576 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= 4656 NPrTT= 24171 LenC2= 4165 LenP2D= 14357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.19D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 22 MxSgA2= 22. 1 Closed 1 0 1 -660.855849917435 -660.964930700856 -0.109080783421 -661.139290522201 -0.174359821345 -661.156147808429 -0.016857286229 -661.170151697448 -0.014003889019 -661.171408583952 -0.001256886503 -661.171956045177 -0.000547461225 -661.171969591343 -0.000013546166 -661.172002351889 -0.000032760547 -661.172004606043 -0.000002254154 -661.171974575532 0.000030030511 -661.171974693715 -0.000000118183 -661.171974716667 -0.000000022952 -661.171974797465 -0.000000080798 -661.171974802021 -0.000000004555 -661.171974805771 -0.000000003750 -661.171974805931 -0.000000000160 -661.171974805961 -0.000000000031 -661.171974805977 -0.000000000015 -661.171974806 19 6.582691299273e+02 -3.041707762569e+03 9.744693087315e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 402653184 MDV= 341775008 LenX= 341775008 LenY= 341752663 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452402. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.96D-15 1.45D-09 XBig12= 9.79D+02 2.88D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.96D-15 1.45D-09 XBig12= 5.58D+02 8.09D+00. 66 vectors produced by pass 2 Test12= 6.96D-15 1.45D-09 XBig12= 1.10D+00 1.10D-01. 66 vectors produced by pass 3 Test12= 6.96D-15 1.45D-09 XBig12= 1.16D-03 4.27D-03. 50 vectors produced by pass 4 Test12= 6.96D-15 1.45D-09 XBig12= 2.36D-07 7.11D-05. 9 vectors produced by pass 5 Test12= 6.96D-15 1.45D-09 XBig12= 2.44D-11 9.03D-07. 2 vectors produced by pass 6 Test12= 6.96D-15 1.45D-09 XBig12= 4.48D-15 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 325 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.986 -4.240 107.627 0.404 -1.733 55.795 472.246 3.317 278.318 -1.623 -8.698 85.445 (Enter /mnt/data/applications/G09/g09/l716.exe) PT680.500S 2017-06-21T14:47:44.000+02:00 -18.79495 -18.78558 -18.78553 -14.19896 -14.04761 -14.01872 -10.00703 -9.98193 -9.97167 -9.96680 -9.96349 -9.94839 -9.93854 -1.09335 -0.96240 -0.93756 -0.91807 -0.86109 -0.77594 -0.73716 -0.71053 -0.64389 -0.61330 -0.59309 -0.55709 -0.52002 -0.50081 -0.48185 -0.46587 -0.45932 -0.45652 -0.43185 -0.42842 -0.41403 -0.40603 -0.39764 -0.38563 -0.36889 -0.36661 -0.31008 -0.30094 -0.28061 -0.25915 -0.25352 -0.24938 -0.22877 -0.22529 -0.21258 -0.12519 -0.07904 -0.03770 0.00580 0.04999 0.06201 0.07472 0.08151 0.08429 0.09401 0.10718 0.11229 0.13602 0.14487 0.14945 0.15452 0.15793 0.17548 0.17958 0.18846 0.20186 0.22571 0.24167 0.26289 0.26946 0.26977 0.27820 0.28273 0.29520 0.31115 0.31475 0.32715 0.33701 0.34550 0.35646 0.36896 0.37926 0.38618 0.38898 0.40907 0.41693 0.44030 0.47197 0.50518 0.52944 0.53536 0.55026 0.55397 0.57683 0.58812 0.59730 0.61648 0.62685 0.64573 0.65162 0.68023 0.68720 0.69800 0.74383 0.75515 0.76394 0.81402 0.81996 0.83728 0.86069 0.87952 0.88717 0.90091 0.92271 0.96283 0.97066 0.99335 1.01353 1.06579 1.07348 1.10248 1.11512 1.19774 1.22553 1.29818 1.33886 1.37798 1.42030 1.50809 1.55003 1.58007 1.74375 22.27130 22.45901 22.48681 22.54904 22.56773 22.60950 22.71225 31.35866 31.47260 31.54588 41.43233 41.46186 41.56130 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 O O O N N N C C C C C C C H H H H H H H H H -0.441849 -0.230816 -0.226046 -0.326438 -0.055132 0.028028 -0.364379 0.161452 -0.357491 -0.268083 -0.267966 0.348791 -0.416477 0.224671 0.223547 0.350032 0.208451 0.241879 0.239903 0.288819 0.290906 0.348197 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 -0.093652 -0.230816 -0.226046 0.023594 -0.055132 0.028028 0.083839 0.161452 0.092839 -0.028180 0.020854 0.348791 -0.125571 0.00000 -3.33714177e+00 1.42741000e+00 -4.03716400e-01 2.12986283e+02 -4.24027231e+00 1.07626540e+02 4.03904406e-01 -1.73289777e+00 5.57945383e+01 -12.9528 -6.3386 0.0004 0.0008 0.0009 5.6492 29.8100 61.8612 75.7433 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 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 29.4251 61.8609 75.7133 91.5961 123.7397 158.0619 231.7898 251.6027 279.3783 341.7199 356.5899 421.2802 458.7566 492.3410 495.5535 519.4787 618.7436 651.5894 668.7623 693.2653 762.0890 765.1505 810.5840 823.1890 866.6380 925.0717 956.1212 975.5766 987.8830 1019.9315 1041.1613 1096.0931 1128.7031 1140.3656 1178.8269 1215.6750 1231.6681 1263.5911 1304.7342 1325.8088 1341.8990 1364.0402 1369.9233 1380.3842 1412.4990 1435.5125 1463.8441 1474.6430 1522.6124 1556.2794 1604.7406 2929.0700 2995.8447 3012.6764 3096.7268 3162.3325 3167.2045 3185.3057 3495.9475 3565.6558 6.0901 5.7247 6.6140 4.7178 3.6921 5.9056 6.4176 2.9743 4.7471 1.4691 2.4389 3.7430 5.7650 2.8298 3.3786 5.9988 7.7004 5.2385 3.3406 1.4873 5.7279 4.6187 2.9086 1.6692 3.0147 2.4051 1.4232 3.7953 1.3302 1.8384 1.9707 2.3385 2.9712 1.7527 1.3181 1.5395 4.2822 1.4989 1.3818 1.2783 4.2877 1.7264 3.5366 1.2110 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