Gaussian 09 GINC-KIMIK2020 CBGUSER 000125667 EM64L-G09RevD.01 2-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 100.0992 0 1 AuxInfo=1/0/N:5,6,3,4,2,1/CRV:4.2,5.1/rA:12SO1NN2CCHHHHHH/rB:;;s1s2;s3;s1s5;s5;s5;s6;s6;s3;s3;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26857.inp" -scrdir="/scratch/" chk=000125667.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 000125667 1 2 3 4 5 6 7 8 9 10 11 12 32 16 14 14 12 12 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 3 3 3 5 5 5 6 6 4 6 4 5 11 12 6 7 8 9 10 1.7104 1.8164 1.2352 1.4599 1.0193 1.0192 1.5236 1.0957 1.0961 1.0971 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 11 1 3 3 3 6 6 7 1 1 1 5 5 9 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 6 11 12 12 2 6 7 8 7 8 8 5 9 10 9 10 10 91.3854 109.6862 109.3369 106.2585 110.7242 109.8506 108.5692 108.8763 110.6751 110.8137 107.9924 110.3443 109.3371 109.4359 109.7875 109.7288 108.1711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 11 11 11 12 12 12 3 3 3 7 7 7 8 8 8 1 1 1 1 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 2 5 9 10 6 7 8 6 7 8 1 9 10 1 9 10 1 9 10 -179.994 -179.9955 -59.1476 59.1661 -60.9145 177.9363 60.5983 -177.0617 61.7891 -55.549 -179.9808 59.4408 -59.3174 -60.1056 179.316 60.5577 59.6735 -60.9049 -179.6631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 57 100 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 12 12 12 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= 1378 NPrTT= 6698 LenC2= 1314 LenP2D= 4686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 6.36D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00364 0.00553 0.01924 0.02893 0.04036 0.04767 0.04934 0.05677 0.07974 0.09697 0.10939 0.12738 0.13656 0.15157 0.16076 0.16256 0.20887 0.22675 0.25217 0.32879 0.33754 0.34049 0.34220 0.35614 0.37651 0.41974 0.44498 0.46119 0.96637 RFO step: Lambda=-1.25040440D-09. 1 2 0.00106631 0.00000058 0.00000047 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 3.80166 3.55329 2.32589 2.77218 1.92939 1.92667 2.92139 2.08905 2.10548 2.09012 2.08095 1.57763 2.03053 2.03880 1.99014 2.05858 1.91379 1.89400 1.99280 1.90522 1.89242 1.86367 1.95899 1.84307 1.88623 1.93703 1.92858 1.90711 3.07612 -1.67879 0.43403 2.47330 -1.31932 2.88421 0.80804 2.53077 0.45112 -1.62505 -3.09214 1.13320 -0.98531 -1.01940 -3.07725 1.08742 1.00469 -1.05315 3.11152 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00004 0.00003 -0.00007 -0.00002 -0.00003 0.00008 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00012 0.00013 0.00014 -0.00007 0.00007 0.00004 -0.00004 -0.00001 -0.00006 0.00001 -0.00006 0.00011 -0.00003 -0.00002 0.00000 0.00002 -0.00021 0.00178 0.00178 0.00184 -0.00024 -0.00029 -0.00030 -0.00082 -0.00086 -0.00088 0.00007 0.00000 -0.00001 0.00015 0.00008 0.00007 0.00012 0.00005 0.00004 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00006 0.00005 0.00003 0.00002 -0.00024 -0.00022 -0.00023 -0.00021 -0.00019 -0.00020 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00008 -0.00002 0.00003 -0.00005 -0.00003 -0.00002 0.00008 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00012 0.00013 0.00012 -0.00008 0.00008 0.00003 -0.00005 -0.00003 -0.00005 0.00003 -0.00006 0.00012 -0.00004 -0.00005 0.00002 0.00000 -0.00027 0.00182 0.00181 0.00186 -0.00048 -0.00050 -0.00053 -0.00103 -0.00105 -0.00107 0.00008 -0.00001 0.00001 0.00014 0.00006 0.00007 0.00012 0.00004 0.00005 3.80174 3.55327 2.32592 2.77213 1.92936 1.92665 2.92147 2.08903 2.10547 2.09009 2.08096 1.57762 2.03064 2.03893 1.99027 2.05850 1.91387 1.89403 1.99275 1.90519 1.89237 1.86370 1.95893 1.84319 1.88619 1.93699 1.92860 1.90712 3.07585 -1.67696 0.43584 2.47516 -1.31980 2.88371 0.80751 2.52974 0.45007 -1.62613 -3.09206 1.13320 -0.98531 -1.01926 -3.07719 1.08749 1.00482 -1.05311 3.11157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.002742 0.001066 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.540032e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 3 3 3 5 5 5 6 6 4 6 4 5 11 12 6 7 8 9 10 2.0118 1.8803 1.2308 1.467 1.021 1.0195 1.5459 1.1055 1.1142 1.106 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 5 11 1 3 3 3 6 6 7 1 1 1 5 5 9 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 6 11 12 12 2 6 7 8 7 8 8 5 9 10 9 10 10 90.3915 116.3407 116.8148 114.0268 117.9478 109.6523 108.5185 114.1789 109.1613 108.4276 106.7806 112.2418 105.6 108.0732 110.9837 110.4996 109.2695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 4 11 11 11 12 12 12 3 3 3 7 7 7 8 8 1 1 1 1 3 3 3 3 3 3 5 5 5 5 5 5 5 5 4 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 6 6 2 5 9 10 6 7 8 6 7 8 1 9 10 1 9 10 1 9 176.2485 -96.1874 24.8679 141.7097 -75.5913 165.2533 46.2973 145.0026 25.8473 -93.1087 -177.1665 64.9277 -56.4544 -58.4076 -176.3133 62.3045 57.5647 -60.3411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 100.0992 AuxInfo=1/0/N:5,6,3,4,2,1/CRV:4.2,5.1/rA:12SO1NN2CCHHHHHH/rB:;;s1s2;s3;s1s5;s5;s5;s6;s6;s3;s3;/rC:;;;;;;;;;;;; 0.000000 2.438475 0.000000 4.060785 6.133760 0.000000 1.710358 1.235179 4.957049 0.000000 2.746782 5.020714 1.459902 3.943280 0.000000 1.816364 3.691809 2.441990 2.524821 1.523608 0.000000 2.944914 5.271965 2.085829 4.300788 1.095706 2.168132 0.000000 2.943272 5.271746 2.090007 4.301418 1.096089 2.170163 1.773114 0.000000 2.412965 3.844475 2.688017 2.666939 2.157933 1.097073 3.072424 2.511098 0.000000 2.414287 3.846149 2.686132 2.668561 2.157162 1.097043 2.505710 3.073438 1.777001 0.000000 4.333977 6.224632 1.019309 5.028692 2.042764 2.650096 2.936709 2.382417 2.459553 3.003115 0.000000 4.782498 6.992683 1.019220 5.853003 2.038509 3.330098 2.380336 2.345886 3.609616 3.632115 1.630805 0.000000 12.9754860 1.1576180 1.0802194 -9.93728 -7.73133 -5.75304 -5.74838 -5.74238 -1.09315 -0.83692 -0.79253 -0.68248 -0.57600 -0.54233 -0.46422 -0.45402 -0.43674 -0.41770 -0.39785 -0.39414 -0.35449 -0.33793 -0.31981 -0.24674 -0.19745 -0.19577 -0.13126 -0.03443 0.02828 0.07359 0.08921 0.11779 0.13360 0.15015 0.16460 0.17890 0.20855 0.22239 0.26870 0.27806 0.28871 0.32291 0.35995 0.39525 0.44911 0.46313 0.47038 0.49606 0.52114 0.54208 0.56374 0.57728 0.61025 0.63487 0.67678 0.71153 0.79863 0.87180 0.89898 0.93587 0.94797 1.00792 1.04507 1.06553 1.10217 1.22630 1.43127 1.61137 5.06834 5.09441 5.17217 7.26631 22.49723 22.60886 31.25614 31.45230 41.46626 191.50067 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 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 -88.12581 -18.81525 -14.12080 -13.99017 -9.94084 -9.93728 -7.73133 -5.75304 -5.74838 -5.74238 -1.09315 -0.83692 -0.79253 -0.68248 -0.57600 -0.54233 -0.46422 -0.45402 -0.43674 -0.41770 -0.39785 -0.39414 -0.35449 -0.33793 -0.31981 -0.24674 -0.19745 -0.19577 -0.13126 -0.03443 0.02828 0.07359 0.08921 0.11779 0.13360 0.15015 0.16460 0.17890 0.20855 0.22239 0.26870 0.27806 0.28871 0.32291 0.35995 0.39525 0.44911 0.46313 0.47038 0.49606 0.52114 0.54208 0.56374 0.57728 0.61025 0.63487 0.67678 0.71153 0.79863 0.87180 0.89898 0.93587 0.94797 1.00792 1.04507 1.06553 1.10217 1.22630 1.43127 1.61137 5.06834 5.09441 5.17217 7.26631 22.49723 22.60886 31.25614 31.45230 41.46626 191.50067 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11460 0.00020 -0.00172 0.00000 0.00418 0.00548 0.02308 -0.00620 -0.00610 0.01893 0.00295 -0.00141 0.00546 -0.00459 0.00880 -0.00054 0.00353 0.00267 -0.00827 0.00001 -0.00185 -0.00267 -0.00003 0.00107 -0.01149 -0.00964 0.00454 0.00088 -0.00431 0.00078 0.00039 -0.00010 -0.00023 0.00006 -0.00093 0.00156 0.00021 -0.00369 -0.00533 -0.00855 0.00003 0.01382 -0.00153 -0.00533 0.00466 -0.00245 0.00350 -0.00502 0.00512 -0.01604 0.00197 -0.00590 0.00811 0.00312 0.00459 0.00420 0.00217 -0.00782 -0.00536 0.00278 -0.00014 -0.00007 -0.00125 -0.00013 -0.00002 0.00308 0.00233 0.10875 -0.00040 -0.00008 -0.00056 -0.00018 -0.00009 -1.52034 0.67075 0.00000 0.00002 0.00000 0.00001 0.00001 -0.32333 0.00058 -0.00492 0.00000 0.01241 0.01637 0.06899 -0.01857 -0.01837 0.05692 0.00889 -0.00424 0.01644 -0.01384 0.02653 -0.00163 0.01069 0.00812 -0.02508 0.00004 -0.00544 -0.00795 -0.00008 0.00321 -0.03509 -0.02941 0.01342 0.00233 -0.01291 0.00250 0.00142 -0.00018 -0.00071 0.00021 -0.00271 0.00455 0.00064 -0.01062 -0.01573 -0.02460 0.00010 0.04010 -0.00488 -0.01516 0.01361 -0.00706 0.00985 -0.01407 0.01448 -0.04568 0.00564 -0.01666 0.02273 0.00866 0.01291 0.01206 0.00620 -0.02273 -0.01534 0.00795 -0.00038 -0.00070 -0.00348 -0.00033 -0.00006 0.01153 0.00912 0.44317 -0.00119 -0.00019 -0.00127 -0.00044 -0.00016 1.82436 0.01363 -0.00002 -0.00015 -0.00003 -0.00006 -0.00009 0.53982 -0.00112 0.00871 0.00001 -0.02670 -0.03626 -0.15324 0.04150 0.04208 -0.12989 -0.02045 0.00972 -0.03783 0.03193 -0.06133 0.00393 -0.02506 -0.01935 0.05913 -0.00003 0.01135 0.01735 0.00021 -0.00720 0.08536 0.07127 -0.02842 -0.00242 0.02903 -0.00721 -0.00551 -0.00082 0.00173 -0.00077 0.00526 -0.00903 -0.00143 0.01986 0.03321 0.04581 -0.00042 -0.07817 0.01381 0.02665 -0.02721 0.01326 -0.01615 0.02253 -0.02464 0.08037 -0.01032 0.02783 -0.03608 -0.01255 -0.02111 -0.02222 -0.01094 0.04457 0.02772 -0.01434 0.00047 0.00641 0.00527 -0.00018 0.00032 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76 77 78 79 80 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74113 1.22723 0.97847 1.00729 1.11226 0.83849 1.79189 1.79750 1.80663 0.21086 0.21022 0.20934 0.62856 0.70113 0.80644 0.27429 0.43605 0.82243 1.13267 0.85892 0.98967 0.91425 1.00775 1.35337 0.95545 0.19376 0.44327 0.33127 1.15941 0.83100 0.84702 0.78696 0.91962 1.01603 1.12422 0.15000 0.27454 0.41526 1.16052 0.82956 0.96447 0.94313 0.90306 1.04981 0.75533 0.02065 0.27423 0.27008 1.17427 0.81433 0.72969 0.61245 0.81739 0.87716 0.95844 0.05795 0.12073 0.22005 1.17424 0.81417 0.72306 0.76277 0.83576 0.88034 0.97468 0.07429 0.13313 0.31050 0.51829 0.24615 0.52119 0.27571 0.51142 0.22148 0.50718 0.18629 0.51040 0.23345 0.50963 0.21792 -3.8749 1.0058 -1.4519 4.2585 -47.4751 -44.8553 -42.0018 -2.1207 4.9972 2.0519 -2.6977 -0.0779 2.7756 -2.1207 4.9972 2.0519 -50.4583 -15.8063 0.7145 -0.1907 8.8444 -15.6494 2.7905 -6.7402 -1.0115 -6.2352 -1060.5621 -146.6384 -58.2511 -40.6807 47.9526 -12.6655 1.2722 -1.3681 0.4284 -208.7779 -183.7009 -31.9019 18.7555 3.8120 -5.1664 0 0 0 0 0 0 0 0 0 0 0 0 100.0992 AuxInfo=1/0/N:5,6,3,4,2,1/CRV:4.2,5.1/rA:12SO1NN2CCHHHHHH/rB:;;s1s2;s3;s1s5;s5;s5;s6;s6;s3;s3;/rC:;;;;;;;;;;;; 0.000000 2.807658 0.000000 4.160381 5.897019 0.000000 2.011751 1.230807 4.725374 0.000000 2.850631 4.694640 1.466975 3.586298 0.000000 1.880320 3.945252 2.463196 2.763049 1.545935 0.000000 3.013701 5.194811 2.098626 4.195351 1.105475 2.175747 0.000000 2.997389 4.203175 2.175388 3.221007 1.114175 2.172613 1.781757 0.000000 2.424353 3.692846 2.774338 2.468962 2.199515 1.106043 3.101860 2.523265 0.000000 2.456206 4.811403 2.697762 3.667022 2.189722 1.101190 2.533280 3.094585 1.799955 0.000000 4.615410 5.940857 1.020988 4.772852 2.126869 2.871759 2.991480 2.496441 2.780136 3.218657 0.000000 4.910213 6.756072 1.019547 5.619843 2.130937 3.332392 2.323641 2.764286 3.772223 3.445414 1.711598 0.000000 6.2245393 1.2298868 1.0944908 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= 79 79 79 79 79 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 1378 NPrTT= 6698 LenC2= 1314 LenP2D= 4645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 7.33D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 79 79 79 79 79 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -661.883089116726 -661.885060428522 -0.001971311796 -661.788021630155 0.097038798366 -661.647280661578 0.140740968577 -662.082118920846 -0.434838259267 -662.083035594829 -0.000916673984 -662.084061006121 -0.001025411291 -662.084428694048 -0.000367687928 -662.084451297460 -0.000022603411 -662.084453206066 -0.000001908606 -662.084536172115 -0.000082966049 -662.084533955352 0.000002216763 -662.084536265073 -0.000002309721 -662.084536272164 -0.000000007090 -662.084536330425 -0.000000058261 -662.084536331721 -0.000000001296 -662.084536331740 -0.000000000020 -662.084536331742 -0.000000000002 -662.084536332 18 6.605743311192e+02 -2.139722253657e+03 5.293486310022e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6191868. IVT= 38734 IEndB= 38734 NGot= 939524096 MDV= 934234943 LenX= 934234943 LenY= 934228102 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.52451601e+00 3.95710073e-01 -5.71230001e-01 1 2 3 4 5 6 7 8 9 10 11 12 16 8 7 7 6 6 1 1 1 1 1 1 -0.048945908 0.056668070 -0.000598903 0.056390987 -0.008831281 0.000209579 -0.008396922 -0.008268650 0.001684550 0.021655403 -0.039567406 -0.000299626 0.000420427 0.003408889 -0.000124996 -0.025462686 -0.007887344 0.002295881 0.001351225 0.003607982 0.005178306 0.009087908 0.012584757 -0.008101734 0.003050107 -0.001922836 -0.003747723 0.000774589 -0.000830032 0.002549420 0.001005960 -0.011427380 -0.005817545 -0.010931092 0.002465229 0.006772791 0.056668070 0.018625900 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -662.117179840727 -662.117196665837 -0.000016825110 -662.117195655236 0.000001010600 -662.117196727288 -0.000001072051 -662.117196761369 -0.000000034081 -662.117196794054 -0.000000032685 -662.117196797908 -0.000000003854 -662.117196797995 -0.000000000087 -662.117196798000 -0.000000000005 -662.117196797995 0.000000000005 -662.117196798 10 6.598763370155e+02 -2.116382386477e+03 5.183588926463e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6191868. IVT= 38734 IEndB= 38734 NGot= 939524096 MDV= 934234943 LenX= 934234943 LenY= 934228102 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= 3240 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 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 -88.102477 -18.855291 -14.143151 -13.984524 -9.937341 -9.929352 -7.702217 -5.723260 -5.720430 -5.714880 -1.104468 -0.810901 -0.728747 -0.643920 -0.580244 -0.537520 -0.465594 -0.436322 -0.425883 -0.421503 -0.403167 -0.383466 -0.356187 -0.319187 -0.313866 -0.229400 -0.212281 -0.187615 -0.147367 -0.077186 0.010785 0.065902 0.100794 0.113578 0.121883 0.162278 0.170993 0.186062 0.197140 0.223709 0.263047 0.282455 0.314433 0.342337 0.348825 0.402782 0.434063 0.443773 0.462653 0.500203 0.516701 0.541423 0.557917 0.589269 0.624015 0.645418 0.652683 0.713982 0.749196 0.877520 0.889382 0.929662 0.963589 0.988366 1.051623 1.069128 1.114645 1.196811 1.355721 1.580165 5.102722 5.118310 5.163162 7.305359 22.488632 22.606579 31.182983 31.441221 41.413753 191.528755 121.096292 29.115349 22.050149 22.050292 15.960547 15.956646 18.394299 17.457886 17.462274 17.470423 2.739348 1.774549 1.909338 2.048574 2.378708 1.861863 1.236274 1.841180 1.624326 1.730329 1.782832 1.701559 1.249990 1.258637 1.773993 1.955255 2.404146 1.653110 2.508017 2.554181 2.166341 1.267717 1.072977 1.294943 1.264819 1.246053 1.329299 1.412037 1.849635 1.918089 1.395582 1.232014 1.341155 2.030778 1.675827 2.700375 2.593776 2.091407 2.528952 2.426209 2.488447 2.618293 2.344159 2.479951 2.199702 2.406162 2.565937 2.431917 2.559719 3.179578 2.841631 3.254941 2.895121 2.952382 2.924698 2.510999 2.677104 3.110593 3.134881 4.849497 13.844199 13.869012 13.871993 29.661216 57.410048 57.380173 80.086027 80.073765 105.846135 495.075665 6.598763370155D+02 PT453.400S Sun Jul 2 04:30:34 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O N N C C H H H H H H 0.399805 -0.180370 -0.524071 -0.170842 -0.382458 -0.682944 0.235558 0.203097 0.267100 0.306527 0.256148 0.272449 0.00000 -9.92935 -7.70222 -5.72326 -5.72043 -5.71488 -1.10447 -0.81090 -0.72875 -0.64392 -0.58024 -0.53752 -0.46559 -0.43632 -0.42588 -0.42150 -0.40317 -0.38347 -0.35619 -0.31919 -0.31387 -0.22940 -0.21228 -0.18762 -0.14737 -0.07719 0.01079 0.06590 0.10079 0.11358 0.12188 0.16228 0.17099 0.18606 0.19714 0.22371 0.26305 0.28245 0.31443 0.34234 0.34882 0.40278 0.43406 0.44377 0.46265 0.50020 0.51670 0.54142 0.55792 0.58927 0.62402 0.64542 0.65268 0.71398 0.74920 0.87752 0.88938 0.92966 0.96359 0.98837 1.05162 1.06913 1.11464 1.19681 1.35572 1.58016 5.10272 5.11831 5.16316 7.30536 22.48863 22.60658 31.18298 31.44122 41.41375 191.52876 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 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 -88.10248 -18.85529 -14.14315 -13.98452 -9.93734 -9.92935 -7.70222 -5.72326 -5.72043 -5.71488 -1.10447 -0.81090 -0.72875 -0.64392 -0.58024 -0.53752 -0.46559 -0.43632 -0.42588 -0.42150 -0.40317 -0.38347 -0.35619 -0.31919 -0.31387 -0.22940 -0.21228 -0.18762 -0.14737 -0.07719 0.01079 0.06590 0.10079 0.11358 0.12188 0.16228 0.17099 0.18606 0.19714 0.22371 0.26305 0.28245 0.31443 0.34234 0.34882 0.40278 0.43406 0.44377 0.46265 0.50020 0.51670 0.54142 0.55792 0.58927 0.62402 0.64542 0.65268 0.71398 0.74920 0.87752 0.88938 0.92966 0.96359 0.98837 1.05162 1.06913 1.11464 1.19681 1.35572 1.58016 5.10272 5.11831 5.16316 7.30536 22.48863 22.60658 31.18298 31.44122 41.41375 191.52876 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11463 -0.00047 -0.00132 -0.00003 0.00120 0.00274 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-0.24143 0.33323 0.55701 -0.08632 0.23310 0.02433 0.00571 0.38289 0.04021 -0.08968 -0.23487 0.54787 -0.15138 0.23205 0.31762 0.00936 0.60918 -0.36034 -0.50020 -1.20895 -0.73107 0.99141 0.10088 -1.58247 -0.47789 0.43704 0.47757 0.23569 0.27689 -0.31657 -0.07301 0.01235 -0.00204 0.00754 0.04216 -0.11466 -0.05035 -0.02431 -0.00502 -0.06643 -0.00513 -0.02301 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74115 1.22719 0.97943 1.00756 1.09735 0.88649 1.79328 1.80151 1.79742 0.21180 0.21112 0.21168 0.62939 0.72730 0.67310 0.46891 0.73979 0.62826 1.13276 0.85881 1.00207 0.90764 1.01295 1.10579 1.17105 0.19764 0.35161 0.36978 1.15920 0.83140 0.82262 0.73638 0.92059 1.03588 1.14766 0.16825 0.30907 0.45329 1.16089 0.82936 0.99611 0.91887 0.90488 0.83470 0.82054 0.05855 0.26492 0.26451 1.17437 0.81436 0.73401 0.59208 0.81239 0.87837 0.92400 0.05437 0.13995 0.20047 1.17440 0.81415 0.72643 0.76470 0.81150 0.88263 0.93481 0.09708 0.17985 0.25136 0.51395 0.26569 0.51210 0.27392 0.50573 0.22898 0.50649 0.21712 0.50067 0.22244 0.50008 0.21106 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O N N C C H H H H H H 0.167276 -0.110105 -0.584332 -0.053321 -0.324372 -0.636909 0.220354 0.213978 0.265288 0.276389 0.276890 0.288864 0.00000 -1.19680639e+00 -4.69478524e-02 -2.64015880e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0420 -0.1193 -0.6711 3.1174 -42.0618 -43.1870 -43.8841 -2.5622 3.7989 0.8467 0.9825 -0.1427 -0.8398 -2.5622 3.7989 0.8467 -31.1523 -15.7395 -13.9855 1.6612 0.5872 -9.4021 -3.4992 -6.6064 -6.5636 -5.4127 -883.9780 -109.4421 -200.3292 -66.7110 72.0537 -31.9667 -11.6155 12.7356 -14.8276 -176.6372 -199.0664 -49.4963 13.8284 7.8700 -5.0097 0 -662.1171968 3.355E-9 8.136E-6 0.7304315,-0.1060865,-0.624345,-1.9049267,2.8243876,0.6295293 C01 [X(C2H6N2O1S1)] -1.1968064 -0.0469479 -0.2640159 @ 0.000001383 0.000012471 -0.000008118 0.000008081 0.000003064 -0.000003099 -0.000002123 -0.000010523 0.000003129 -0.000009888 -0.000011290 -0.000004871 0.000003507 0.000016995 -0.000012685 0.000005180 0.000000229 0.000012133 -0.000001797 -0.000000422 -0.000013343 -0.000005338 -0.000014609 -0.000005474 0.000002121 0.000003248 0.000012008 0.000000848 0.000014059 0.000008491 -0.000000117 -0.000008340 0.000008709 -0.000001856 -0.000004883 0.000003121 100.0992 AuxInfo=1/0/N:5,6,3,4,2,1/CRV:4.2,5.1/rA:12SO1NN2CCHHHHHH/rB:;;s1s2;s3;s1s5;s5;s5;s6;s6;s3;s3;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000125667 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C2H6N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 100.0992 0 1 AuxInfo=1/0/N:5,6,3,4,2,1/CRV:4.2,5.1/rA:12SO1NN2CCHHHHHH/rB:;;s1s2;s3;s1s5;s5;s5;s6;s6;s3;s3;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21008.inp" -scrdir="/scratch/" chk=000125667-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 000125667 1 2 3 4 5 6 7 8 9 10 11 12 32 16 14 14 12 12 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 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 (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| 0.000093 0.000033 0.061897 0.028075 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.457986e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 276.0299668924 80 180 80 28 28 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 100.0992 AuxInfo=1/0/N:5,6,3,4,2,1/CRV:4.2,5.1/rA:12SO1NN2CCHHHHHH/rB:;;s1s2;s3;s1s5;s5;s5;s6;s6;s3;s3;/rC:;;;;;;;;;;;; 0.000000 2.807657 0.000000 4.160381 5.897018 0.000000 2.011751 1.230807 4.725373 0.000000 2.850632 4.694640 1.466974 3.586298 0.000000 1.880320 3.945252 2.463196 2.763049 1.545936 0.000000 3.013701 5.194810 2.098626 4.195351 1.105475 2.175746 0.000000 2.997389 4.203175 2.175388 3.221007 1.114175 2.172613 1.781756 0.000000 2.424353 3.692845 2.774338 2.468962 2.199516 1.106043 3.101859 2.523265 0.000000 2.456207 4.811403 2.697762 3.667023 2.189722 1.101190 2.533279 3.094585 1.799955 0.000000 4.615410 5.940857 1.020989 4.772851 2.126869 2.871760 2.991480 2.496442 2.780136 3.218657 0.000000 4.910213 6.756072 1.019547 5.619842 2.130936 3.332392 2.323640 2.764286 3.772222 3.445412 1.711597 0.000000 C2H6N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 100.0992 AuxInfo=1/0/N:5,6,3,4,2,1/CRV:4.2,5.1/rA:12SO1NN2CCHHHHHH/rB:;;s1s2;s3;s1s5;s5;s5;s6;s6;s3;s3;/rC:;;;;;;;;;;;; 6.2245382 1.2298869 1.0944909 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= 1378 NPrTT= 6698 LenC2= 1314 LenP2D= 4645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 7.33D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 79 79 79 79 79 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -661.946944367038 -661.938194173581 0.008750193457 -661.934575827149 0.003618346431 -660.182709976598 1.751865850552 -660.182681081837 0.000028894761 -659.510318721331 0.672362360506 -661.433349267436 -1.923030546105 -658.414649813622 3.018699453814 -661.885640056550 -3.470990242928 -661.967242559177 -0.081602502628 -661.828936406481 0.138306152696 -662.093479775059 -0.264543368578 -662.112794713782 -0.019314938723 -662.117136424080 -0.004341710298 -662.117136363607 0.000000060473 -662.117176320076 -0.000039956469 -662.117180748261 -0.000004428186 -662.117181032645 -0.000000284384 -662.117181143786 -0.000000111141 -662.117181146455 -0.000000002669 -662.117181146630 -0.000000000175 -662.117181146630 0.000000000000 -662.117181147 22 6.598763591918e+02 -2.116382430951e+03 5.183589237202e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6192000. IVT= 38866 IEndB= 38866 NGot= 402653184 MDV= 397363899 LenX= 397363899 LenY= 397357058 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= 3240 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 402652980 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6156446. 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 3.73D-15 2.56D-09 XBig12= 6.81D+02 1.92D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 3.73D-15 2.56D-09 XBig12= 4.19D+02 4.44D+00. 36 vectors produced by pass 2 Test12= 3.73D-15 2.56D-09 XBig12= 2.65D+00 2.39D-01. 36 vectors produced by pass 3 Test12= 3.73D-15 2.56D-09 XBig12= 2.89D-03 9.18D-03. 22 vectors produced by pass 4 Test12= 3.73D-15 2.56D-09 XBig12= 4.29D-07 1.45D-04. 3 vectors produced by pass 5 Test12= 3.73D-15 2.56D-09 XBig12= 1.91D-11 6.57D-07. 1 vectors produced by pass 6 Test12= 3.73D-15 2.56D-09 XBig12= 1.23D-15 5.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.47D-14 Solved reduced A of dimension 170 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.476 -12.016 58.971 -4.088 -3.801 37.963 264.299 -118.033 209.493 -8.959 -17.110 59.896 (Enter /mnt/data/applications/G09/g09/l716.exe) PT130.600S Sun Jul 2 04:31:11 2017 -88.10248 -18.85529 -14.14315 -13.98452 -9.93734 -9.92935 -7.70222 -5.72326 -5.72043 -5.71488 -1.10447 -0.81090 -0.72875 -0.64392 -0.58024 -0.53752 -0.46559 -0.43632 -0.42588 -0.42150 -0.40317 -0.38347 -0.35619 -0.31919 -0.31386 -0.22940 -0.21228 -0.18762 -0.14737 -0.07718 0.01079 0.06590 0.10080 0.11358 0.12188 0.16228 0.17099 0.18607 0.19714 0.22371 0.26304 0.28245 0.31444 0.34234 0.34884 0.40278 0.43407 0.44379 0.46265 0.50021 0.51670 0.54143 0.55791 0.58928 0.62402 0.64542 0.65269 0.71399 0.74923 0.87752 0.88939 0.92966 0.96359 0.98836 1.05163 1.06913 1.11465 1.19681 1.35572 1.58017 5.10273 5.11832 5.16315 7.30535 22.48864 22.60659 31.18298 31.44122 41.41376 191.52875 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O N N C C H H H H H H 0.167330 -0.110104 -0.584344 -0.053345 -0.324377 -0.636896 0.220350 0.213982 0.265283 0.276367 0.276885 0.288867 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 S O N N C C 0.167330 -0.110104 -0.018591 -0.053345 0.109955 -0.095245 0.00000 -1.18373471e+00 -2.98202717e-01 -1.18595048e-01 1.03476304e+02 -1.20156332e+01 5.89708343e+01 -4.08800148e+00 -3.80097274e+00 3.79631717e+01 -6.9966 -0.0025 -0.0020 0.0010 7.5022 9.2173 33.4818 91.7436 159.9993 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 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 29.8952 91.6512 159.9972 189.2298 205.4011 247.7531 317.1193 387.1602 487.7093 608.3396 697.2749 748.9206 925.0757 1016.8606 1093.8049 1109.4955 1223.3761 1275.2795 1307.1354 1367.7295 1428.0291 1475.8346 1512.5203 1637.6643 2920.3549 3013.2170 3045.6790 3112.6292 3511.2061 3643.7045 3.3077 2.6086 1.1706 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