Gaussian 09 GINC-KIMIK2075 CBGUSER 000092530 EM64L-G09RevD.01 19-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 108.0517 0 1 AuxInfo=1/0/N:7,8,5,6,4,2,3,1/E:(1,2)(3,4)(6,7)/rA:18OOOCCCCCHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s5;s6s7;s4;s5;s6;s7;s7;s8;s8;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25663.inp" -scrdir="/scratch/" chk=000092530.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 000092530 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 4 16 5 17 6 18 5 6 9 7 10 8 11 8 12 13 14 15 1.4193 0.9722 1.4207 0.9725 1.4156 0.9722 1.528 1.5212 1.0968 1.5335 1.0959 1.5201 1.0963 1.5254 1.0945 1.0966 1.0945 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 1 1 1 5 5 6 2 2 2 4 4 7 3 3 3 4 4 8 5 5 5 8 8 12 6 6 6 7 7 14 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 16 17 18 5 6 9 6 9 9 4 7 10 7 10 10 4 8 11 8 11 11 8 12 13 12 13 13 7 14 15 14 15 15 107.5337 107.4243 107.576 110.2713 110.9555 107.5986 104.0128 112.0504 111.9832 109.3481 110.8159 107.6564 106.0528 112.4573 110.5383 110.7012 111.4153 108.7033 102.4097 111.9629 111.5848 105.7543 113.3255 109.21 111.5939 109.0398 107.8431 104.0369 112.1812 110.6605 112.4565 110.5831 106.9854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 16 16 16 17 17 17 18 18 18 1 1 1 6 6 6 9 9 9 1 1 1 5 5 5 9 9 9 2 2 2 4 4 4 10 10 10 3 3 3 4 4 4 11 11 11 5 5 5 12 12 12 13 13 13 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 5 5 5 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 6 9 4 7 10 4 8 11 2 7 10 2 7 10 2 7 10 3 8 11 3 8 11 3 8 11 8 12 13 8 12 13 8 12 13 7 14 15 7 14 15 7 14 15 6 14 15 6 14 15 6 14 15 175.9617 61.2624 -61.5578 -60.5286 -177.0824 61.9268 62.4447 175.7095 -60.9255 97.375 -143.0898 -22.1618 -143.6043 -24.0691 96.8589 -22.4496 97.0855 -141.9864 -82.5768 158.5537 38.891 158.8709 40.0014 -79.6613 37.6714 -81.1982 159.1392 117.4844 -5.0678 -125.3063 -1.0846 -123.6369 116.1246 -123.2441 114.2037 -6.0349 -159.1387 79.0489 -40.3508 -40.7731 -162.5855 78.0148 79.1533 -42.659 -162.0587 25.8678 147.4973 -92.9731 149.5181 -88.8523 30.6772 -91.4559 30.1736 149.7031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 108 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2302 LenP2D= 8687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.48D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00407 0.00461 0.01147 0.01353 0.02137 0.02400 0.04525 0.04789 0.04853 0.05074 0.05232 0.05397 0.05812 0.05850 0.06179 0.06305 0.06452 0.06938 0.07270 0.07499 0.10171 0.10340 0.13562 0.14694 0.16049 0.16271 0.18090 0.19831 0.21456 0.27186 0.28080 0.28826 0.29323 0.30794 0.34038 0.34063 0.34111 0.34142 0.34228 0.34342 0.34600 0.42052 0.42704 0.43378 0.52399 0.52921 0.52950 RFO step: Lambda=-3.14560087D-08. 1 2 3 0.00120636 0.00000128 0.00000000 0.00000513 0.00000498 0.00000498 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.77744 1.86917 2.76087 1.87381 2.78025 1.87038 2.90369 2.91756 2.10015 2.91656 2.10315 2.93403 2.10043 2.96196 2.08690 2.08270 2.08385 2.08581 1.91471 1.88067 1.91252 1.89395 2.01449 1.93847 1.79836 1.90993 1.90197 1.98690 1.92455 1.92606 1.80472 1.87756 1.94091 1.99091 1.90527 1.92618 1.81213 1.88523 1.94179 1.83626 1.88484 1.95105 1.94199 1.97329 1.87548 1.85418 1.93965 1.88769 1.96629 1.94366 1.87181 -2.84683 1.42924 -0.74671 -1.06008 -3.07907 1.05300 1.49431 -2.77097 -0.63167 1.30525 -2.88972 -0.83467 -2.83403 -0.74581 1.30924 -0.81252 1.27571 -2.95243 -1.47419 2.73731 0.67421 2.74780 0.67611 -1.38699 0.72060 -1.35109 2.86900 2.65162 0.57614 -1.48340 0.52111 -1.55437 2.66928 -1.48913 2.71858 0.65905 -2.47955 1.65911 -0.39114 -0.34990 -2.49443 1.73851 1.67372 -0.47081 -2.52106 -0.10427 2.02338 -2.15580 1.93256 -2.22298 -0.11897 -2.23813 -0.11048 1.99353 0.00004 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00005 0.00000 0.00001 0.00000 -0.00001 0.00007 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00004 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00007 0.00001 0.00011 -0.00023 0.00003 0.00023 -0.00006 -0.00007 -0.00003 -0.00006 -0.00002 0.00000 0.00011 0.00000 -0.00018 -0.00002 -0.00001 0.00020 0.00000 0.00003 -0.00001 -0.00004 0.00001 0.00003 -0.00004 0.00004 0.00007 -0.00007 0.00012 -0.00020 0.00009 0.00001 0.00162 0.00138 0.00163 -0.00046 -0.00040 -0.00035 -0.00062 -0.00050 -0.00048 0.00059 0.00051 0.00056 0.00051 0.00043 0.00048 0.00053 0.00045 0.00049 -0.00094 -0.00094 -0.00108 -0.00111 -0.00111 -0.00125 -0.00113 -0.00113 -0.00127 0.00036 0.00035 0.00032 0.00043 0.00042 0.00038 0.00030 0.00029 0.00025 0.00150 0.00174 0.00170 0.00138 0.00163 0.00158 0.00151 0.00175 0.00171 -0.00112 -0.00128 -0.00135 -0.00116 -0.00132 -0.00138 -0.00111 -0.00127 -0.00134 0.00012 0.00001 0.00000 -0.00001 0.00005 0.00004 -0.00002 0.00005 -0.00001 -0.00003 0.00000 -0.00005 0.00000 -0.00005 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00016 -0.00009 -0.00005 0.00002 -0.00003 -0.00003 0.00007 0.00002 0.00002 -0.00005 0.00000 0.00002 -0.00002 0.00004 0.00014 -0.00013 -0.00002 0.00004 -0.00003 0.00001 -0.00002 -0.00005 0.00004 -0.00005 0.00000 0.00007 0.00003 -0.00006 0.00008 -0.00007 0.00002 0.00000 0.00073 0.00078 0.00077 -0.00005 -0.00005 -0.00006 -0.00286 -0.00282 -0.00290 0.00006 0.00001 0.00006 0.00004 0.00000 0.00004 0.00008 0.00004 0.00008 -0.00026 -0.00021 -0.00023 -0.00020 -0.00014 -0.00016 -0.00028 -0.00022 -0.00024 0.00016 0.00025 0.00017 0.00015 0.00024 0.00016 0.00015 0.00024 0.00016 0.00009 0.00019 0.00017 0.00022 0.00032 0.00030 0.00020 0.00030 0.00028 -0.00022 -0.00032 -0.00034 -0.00032 -0.00041 -0.00044 -0.00026 -0.00035 -0.00038 0.00017 0.00000 0.00005 -0.00001 0.00006 0.00004 -0.00003 0.00012 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00008 0.00001 -0.00001 0.00002 -0.00002 0.00004 -0.00008 -0.00008 0.00006 -0.00021 0.00000 0.00022 0.00001 -0.00005 -0.00002 -0.00012 -0.00001 0.00004 0.00009 0.00003 -0.00005 -0.00015 -0.00003 0.00025 -0.00004 0.00004 -0.00001 -0.00009 0.00005 -0.00003 -0.00005 0.00012 0.00012 -0.00014 0.00019 -0.00027 0.00010 0.00002 0.00235 0.00216 0.00240 -0.00050 -0.00046 -0.00041 -0.00349 -0.00331 -0.00338 0.00065 0.00052 0.00062 0.00055 0.00043 0.00052 0.00061 0.00049 0.00058 -0.00120 -0.00115 -0.00130 -0.00131 -0.00125 -0.00141 -0.00141 -0.00135 -0.00151 0.00052 0.00060 0.00049 0.00058 0.00066 0.00055 0.00044 0.00052 0.00041 0.00160 0.00194 0.00188 0.00160 0.00194 0.00188 0.00171 0.00205 0.00200 -0.00134 -0.00160 -0.00170 -0.00147 -0.00172 -0.00182 -0.00137 -0.00162 -0.00172 2.77761 1.86917 2.76092 1.87379 2.78031 1.87042 2.90365 2.91768 2.10013 2.91653 2.10314 2.93402 2.10042 2.96188 2.08691 2.08269 2.08387 2.08580 1.91475 1.88059 1.91244 1.89401 2.01428 1.93847 1.79858 1.90994 1.90193 1.98688 1.92444 1.92605 1.80476 1.87765 1.94095 1.99086 1.90511 1.92615 1.81238 1.88519 1.94183 1.83625 1.88475 1.95110 1.94197 1.97324 1.87560 1.85430 1.93951 1.88788 1.96601 1.94376 1.87183 -2.84448 1.43140 -0.74431 -1.06058 -3.07953 1.05259 1.49082 -2.77428 -0.63505 1.30590 -2.88919 -0.83406 -2.83348 -0.74538 1.30976 -0.81190 1.27619 -2.95186 -1.47539 2.73616 0.67291 2.74649 0.67486 -1.38840 0.71920 -1.35244 2.86749 2.65214 0.57674 -1.48291 0.52169 -1.55371 2.66983 -1.48868 2.71910 0.65946 -2.47795 1.66105 -0.38926 -0.34830 -2.49249 1.74039 1.67543 -0.46876 -2.51906 -0.10561 2.02178 -2.15749 1.93109 -2.22470 -0.12079 -2.23950 -0.11211 1.99180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000009 0.006577 0.001207 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.756286e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 4 16 5 17 6 18 5 6 9 7 10 8 11 8 12 13 14 15 1.4698 0.9891 1.461 0.9916 1.4712 0.9898 1.5366 1.5439 1.1113 1.5434 1.1129 1.5526 1.1115 1.5674 1.1043 1.1021 1.1027 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 6 1 1 1 5 5 6 2 2 2 4 4 7 3 3 3 4 4 8 5 5 5 8 8 12 6 6 6 7 7 14 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 16 17 18 5 6 9 6 9 9 4 7 10 7 10 10 4 8 11 8 11 11 8 12 13 12 13 13 7 14 15 14 15 15 109.7049 107.7547 109.5794 108.5155 115.422 111.0662 103.0386 109.4308 108.975 113.8409 110.2686 110.3552 103.4029 107.5764 111.2062 114.0706 109.1637 110.3621 103.8274 108.0157 111.2562 105.2098 107.9935 111.7869 111.2679 113.0611 107.4574 106.237 111.1335 108.1568 112.6599 111.3634 107.247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 16 16 16 17 17 17 18 18 18 1 1 1 6 6 6 9 9 9 1 1 1 5 5 5 9 9 9 2 2 2 4 4 4 10 10 10 3 3 3 4 4 4 11 11 11 5 5 5 12 12 12 13 13 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 4 4 5 5 5 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 6 9 4 7 10 4 8 11 2 7 10 2 7 10 2 7 10 3 8 11 3 8 11 3 8 11 8 12 13 8 12 13 8 12 13 7 14 15 7 14 15 7 14 15 6 14 15 6 14 15 6 14 -163.1115 81.8892 -42.7832 -60.7379 -176.4177 60.3323 85.6176 -158.765 -36.1922 74.7852 -165.5685 -47.8231 -162.3779 -42.7316 75.0138 -46.5538 73.0925 -169.162 -84.4647 156.8362 38.6295 157.4373 38.7382 -79.4685 41.2875 -77.4116 164.3816 151.9264 33.0101 -84.9923 29.8574 -89.0589 152.9387 -85.3208 155.7629 37.7605 -142.0675 95.06 -22.4105 -20.0476 -142.9201 99.6094 95.8971 -26.9754 -144.446 -5.9742 115.9311 -123.518 110.7274 -127.3673 -6.8165 -128.2355 -6.3302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 108.0517 AuxInfo=1/0/N:7,8,5,6,4,2,3,1/E:(1,2)(3,4)(6,7)/rA:18OOOCCCCCHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s5;s6s7;s4;s5;s6;s7;s7;s8;s8;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.198398 0.000000 3.074686 4.605152 0.000000 1.419285 2.406570 2.416711 0.000000 2.419030 1.420745 3.651479 1.527954 0.000000 2.423393 3.572575 1.415594 1.521226 2.403000 0.000000 3.613019 2.432829 3.655791 2.445844 1.533508 2.400475 0.000000 3.629286 3.425432 2.426078 2.370354 2.439014 1.520064 1.525412 0.000000 2.039301 2.474195 2.563498 1.096833 2.189985 2.183197 3.026941 2.806592 0.000000 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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 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13228 0.85949 0.94197 0.90997 1.11650 1.07998 1.27300 0.33146 0.31116 0.47532 1.13228 0.85952 0.94272 0.90383 1.19557 1.06878 1.20636 0.41588 0.28774 0.42728 1.13229 0.85949 0.94501 0.90114 1.13337 1.07913 1.25549 0.35215 0.27569 0.46149 1.17437 0.81399 0.74962 0.52896 0.91998 0.75965 0.91107 0.14148 0.03243 0.17382 1.17436 0.81408 0.74565 0.54160 0.80843 0.91489 0.85818 0.06252 0.11469 0.04323 1.17436 0.81406 0.74597 0.52574 0.78246 0.91402 0.89132 0.05020 0.15867 0.12313 1.17422 0.81424 0.72574 0.60263 0.88635 0.87358 0.93421 0.10667 0.10665 0.24445 1.17422 0.81422 0.72580 0.60509 0.87265 0.88664 0.93584 0.08022 0.13462 0.23325 0.51629 0.22214 0.52205 0.23952 0.52080 0.24709 0.51324 0.23300 0.51890 0.26372 0.51882 0.24819 0.51389 0.25353 0.50288 0.17171 0.49853 0.15495 0.50477 0.17545 1.2635 1.5046 0.8771 2.1517 -52.6249 -44.4425 -49.4570 4.0443 0.7284 -4.2027 -3.7835 4.3990 -0.6155 4.0443 0.7284 -4.2027 3.4402 3.0132 0.2665 6.9502 27.2246 9.6956 -1.3957 -0.5897 -8.2840 1.3247 -647.5838 -425.7714 -121.5017 9.6276 6.0786 18.1792 -6.7700 -0.0437 0.6295 -132.9217 -126.9580 -93.0020 -10.0055 6.7415 -4.2810 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0517 AuxInfo=1/0/N:7,8,5,6,4,2,3,1/E:(1,2)(3,4)(6,7)/rA:18OOOCCCCCHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s5;s6s7;s4;s5;s6;s7;s7;s8;s8;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.078723 0.000000 3.304951 4.909262 0.000000 1.469757 2.512031 2.530038 0.000000 2.440401 1.460991 3.736642 1.536564 0.000000 2.547951 3.742600 1.471244 1.543906 2.411451 0.000000 3.718018 2.465516 3.689848 2.417117 1.543376 2.495658 0.000000 3.767846 3.725472 2.464735 2.437231 2.471453 1.552624 1.567403 0.000000 2.137646 2.681788 2.657832 1.111349 2.175384 2.175905 2.750096 2.805093 0.000000 2.560296 2.122334 4.175568 2.152322 1.112940 2.737767 2.205290 2.943540 3.071892 0.000000 2.651512 4.199775 2.130257 2.163457 2.787818 1.111499 3.064076 2.213000 3.069138 2.653299 0.000000 4.240512 2.506473 4.116463 2.882094 2.157449 3.183915 1.104339 2.220820 2.786077 3.065620 3.964015 0.000000 4.518110 2.953860 4.583930 3.366837 2.204389 3.322986 1.102118 2.241597 3.821222 2.447658 3.632468 1.778900 0.000000 4.510252 4.531396 3.026828 3.338331 3.213310 2.204820 2.237082 1.102725 3.860389 3.372655 2.401933 3.015191 2.426550 0.000000 4.401483 4.302115 2.449202 3.000870 3.256250 2.167256 2.221598 1.103765 2.976709 3.926507 3.037879 2.373215 2.950581 1.776527 0.000000 0.989124 3.842035 3.229338 2.029508 3.291852 2.920009 4.436660 4.281828 2.318869 3.528874 3.115739 4.847142 5.330407 5.065856 4.739705 0.000000 2.754754 0.991575 5.214825 2.693534 2.000311 4.101345 3.316319 4.406048 2.915669 2.372700 4.438571 3.447358 3.818571 5.211266 5.024761 3.480667 0.000000 3.262166 5.429028 0.989761 2.928057 4.262549 2.029816 4.468181 3.304266 3.170584 4.542330 2.276330 4.976270 5.331046 3.749314 3.420149 3.003753 5.578096 0.000000 2.7871737 1.7629410 1.1739867 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2295 LenP2D= 8597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.47D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -421.436429730068 -421.470758551108 -0.034328821040 -421.637410968259 -0.166652417151 -421.641787341538 -0.004376373279 -421.644194624998 -0.002407283461 -421.644200467041 -0.000005842042 -421.644203628964 -0.000003161923 -421.644236464674 -0.000032835710 -421.644236530737 -0.000000066063 -421.644236552048 -0.000000021311 -421.644236563756 -0.000000011708 -421.644236564810 -0.000000001054 -421.644236564818 -0.000000000008 -421.644236565 13 4.204806359314e+02 -1.825853094083e+03 5.652389204423e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13746261. IVT= 49786 IEndB= 49786 NGot= 402653184 MDV= 389849624 LenX= 389849624 LenY= 389839183 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.97087393e-01 5.91967698e-01 3.45089995e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.012748257 0.028303749 0.018996440 -0.026203870 -0.012743179 -0.021307668 0.027664081 -0.010474632 -0.020276397 -0.001629372 -0.012594011 0.020359922 0.000819644 -0.000294822 0.001269166 -0.011409742 -0.012643085 -0.009249373 -0.001617323 -0.006116935 0.006898794 0.010610043 -0.012165385 -0.000704277 0.000338384 -0.011752998 -0.010365033 0.006110736 0.006287827 0.010151115 -0.006963217 0.002912296 0.011785543 -0.006137804 0.001180445 -0.002358536 -0.003651225 -0.002312553 0.004835808 0.003595195 -0.004516529 0.001638056 0.002788671 0.002818389 -0.005895787 0.012482964 0.014177672 -0.002498100 -0.006421409 0.015349070 -0.003693526 0.012372504 0.014584680 0.000413851 0.028303749 0.011410095 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -421.662204903246 -421.662310218286 -0.000105315039 -421.662308451668 0.000001766617 -421.662311197325 -0.000002745657 -421.662295458835 0.000015738490 -421.662295488966 -0.000000030131 -421.662295495915 -0.000000006949 -421.662295501116 -0.000000005201 -421.662295501606 -0.000000000490 -421.662295501603 0.000000000003 -421.662295501609 -0.000000000006 -421.662295502 11 4.197405364755e+02 -1.805177122700e+03 5.555084648031e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13745223. IVT= 49786 IEndB= 49786 NGot= 402653184 MDV= 389849624 LenX= 389849624 LenY= 389839183 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.773265 -18.766658 -18.753926 -9.953575 -9.948038 -9.947786 -9.896314 -9.893693 -0.945977 -0.929717 -0.919845 -0.756402 -0.639270 -0.635564 -0.527769 -0.514101 -0.491150 -0.468798 -0.444082 -0.407418 -0.391288 -0.369362 -0.338947 -0.326782 -0.318371 -0.304358 -0.290511 -0.281499 -0.267545 -0.249041 -0.225518 -0.203618 0.014685 0.042360 0.055134 0.077462 0.105346 0.112757 0.123733 0.140039 0.147375 0.156528 0.165429 0.184308 0.197372 0.204553 0.212900 0.246789 0.259088 0.283642 0.300568 0.302999 0.320695 0.330418 0.346988 0.379278 0.389367 0.413794 0.421830 0.431338 0.437102 0.456849 0.498105 0.518045 0.572178 0.642169 0.670843 0.698631 0.722629 0.756375 0.782825 0.819743 0.860364 0.871256 0.889434 0.936348 0.942895 0.968945 0.974033 0.998975 1.026951 1.037194 1.100766 1.125971 1.171117 1.205006 1.236023 1.316534 1.479449 1.601972 1.738477 1.785767 22.413717 22.577967 22.594874 22.629531 22.676284 41.464785 41.521877 41.561847 29.118640 29.118400 29.118274 15.959760 15.958258 15.958984 15.957559 15.957302 2.434593 2.582272 2.608490 1.526319 1.600154 1.683355 1.599230 1.411654 1.337090 1.679542 1.621571 1.212852 1.333138 1.393457 1.502546 1.653688 1.530401 2.088535 1.342166 1.946432 1.919447 2.268131 2.168814 2.279213 1.438213 1.531277 1.658634 1.522980 1.207427 1.556408 1.444431 1.485737 1.503945 1.260058 1.837884 1.666315 1.714275 1.752110 1.843938 1.999705 1.467116 1.266044 1.904301 1.279007 1.165077 1.492904 1.328533 1.526903 2.026716 2.112084 2.018965 2.845375 2.084696 2.754675 2.279205 1.982311 1.679693 2.495866 2.434204 2.473099 2.574787 2.678383 2.699209 2.731208 3.098508 2.867813 3.019469 3.009490 2.857246 2.817854 2.920354 2.953173 2.755803 2.716580 2.578838 2.648980 2.716930 2.738946 2.800951 3.115634 3.044280 4.496590 5.061340 5.036782 57.419862 57.411104 57.412807 57.371659 57.373217 105.855150 105.844984 105.844641 4.197405364755D+02 PT794.500S 2017-06-19T23:01:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C H H H H H H H H H H -0.431132 -0.439935 -0.395253 -0.205362 -0.077624 -0.179948 -0.468737 -0.462543 0.261564 0.238432 0.232108 0.253753 0.217383 0.232986 0.232588 0.325418 0.346519 0.319782 0.00000 -9.94779 -9.89631 -9.89369 -0.94598 -0.92972 -0.91985 -0.75640 -0.63927 -0.63556 -0.52777 -0.51410 -0.49115 -0.46880 -0.44408 -0.40742 -0.39129 -0.36936 -0.33895 -0.32678 -0.31837 -0.30436 -0.29051 -0.28150 -0.26754 -0.24904 -0.22552 -0.20362 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0.65631 0.03506 -0.15384 0.44478 0.41293 0.88426 -0.16954 -0.79992 -1.10453 -0.56511 -0.62909 -0.19926 0.32873 -0.86818 0.04575 0.36703 -0.09183 -0.23178 -0.04073 -0.19128 -0.15107 -0.01620 -0.16410 0.08364 0.48862 0.04938 0.16624 0.30651 -0.02429 -0.00166 -0.03016 0.01566 0.04213 0.02266 -0.00582 -0.01432 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 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13234 0.85949 0.94362 0.91635 1.23084 0.99331 1.21527 0.44515 0.26821 0.44803 1.13235 0.85945 0.94569 0.91814 1.10394 1.05233 1.28181 0.38278 0.27784 0.49422 1.13237 0.85944 0.94602 0.92057 1.05713 1.16520 1.21110 0.31386 0.38829 0.45818 1.17445 0.81403 0.74478 0.53209 0.90616 0.71927 0.92377 0.14312 0.02217 0.18452 1.17444 0.81410 0.74188 0.53566 0.75578 0.88978 0.90174 0.03732 0.08407 0.14091 1.17446 0.81410 0.74163 0.54805 0.76948 0.90123 0.86760 0.04886 0.12355 0.13421 1.17427 0.81426 0.72400 0.61845 0.86344 0.86653 0.93717 0.08960 0.11833 0.24431 1.17428 0.81427 0.72445 0.61815 0.85732 0.86761 0.93955 0.08393 0.12038 0.23549 0.50978 0.26704 0.51427 0.27639 0.51479 0.26298 0.51076 0.25064 0.51559 0.26132 0.51570 0.26378 0.51030 0.24783 0.48900 0.16851 0.48598 0.16810 0.49119 0.17369 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C H H H H H H H H H H -0.452613 -0.448563 -0.452166 -0.164379 -0.075676 -0.123169 -0.450354 -0.435421 0.223182 0.209336 0.222228 0.238595 0.223090 0.220513 0.241867 0.342490 0.345920 0.335119 0.00000 7.17449095e-01 5.91690643e-01 2.87922273e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8236 1.5039 0.7318 2.4744 -52.5155 -43.4880 -48.8426 3.8192 0.9170 -3.9904 -4.2335 4.7940 -0.5606 3.8192 0.9170 -3.9904 22.0006 10.0267 -1.2494 3.7505 26.0074 10.2842 -1.4076 -1.8378 -10.5175 -2.4981 -670.5316 -427.8373 -104.1874 28.7898 20.6322 28.1703 -17.7208 17.1897 5.7677 -151.2737 -136.2000 -92.7719 -3.4830 1.3906 5.3233 0 -421.6622955 3.66E-9 1.794E-5 -3.1474893,3.5642508,-0.4167615,2.8395062,0.6817945,-2.9667705 C01 [X(C5H10O3)] 0.7174491 0.5916906 0.2879223 @ 0.000023462 0.000027147 0.000037526 -0.000001281 -0.000008374 0.000007618 0.000027290 -0.000067864 0.000020409 -0.000022413 -0.000014298 0.000003483 -0.000015283 0.000018826 -0.000029591 0.000003812 -0.000004325 -0.000010775 -0.000008266 -0.000007342 0.000024981 0.000004177 0.000021518 -0.000027468 0.000007246 0.000004206 0.000005891 0.000006832 -0.000001488 0.000005681 -0.000001857 -0.000017576 0.000005561 0.000002728 0.000007082 -0.000008574 0.000007408 0.000001285 0.000002763 -0.000004119 -0.000001408 -0.000002233 -0.000005641 -0.000003474 -0.000012253 -0.000015929 0.000005103 -0.000012966 0.000013509 -0.000000327 0.000013447 -0.000021677 0.000041309 -0.000023501 108.0517 AuxInfo=1/0/N:7,8,5,6,4,2,3,1/E:(1,2)(3,4)(6,7)/rA:18OOOCCCCCHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s5;s6s7;s4;s5;s6;s7;s7;s8;s8;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000092530 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 108.0517 0 1 AuxInfo=1/0/N:7,8,5,6,4,2,3,1/E:(1,2)(3,4)(6,7)/rA:18OOOCCCCCHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s5;s6s7;s4;s5;s6;s7;s7;s8;s8;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26429.inp" -scrdir="/scratch/" chk=000092530-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 000092530 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000145 0.000044 0.026632 0.009631 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.094563e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 408.2658224176 100 232 100 32 32 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0517 AuxInfo=1/0/N:7,8,5,6,4,2,3,1/E:(1,2)(3,4)(6,7)/rA:18OOOCCCCCHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s5;s6s7;s4;s5;s6;s7;s7;s8;s8;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.078723 0.000000 3.304951 4.909262 0.000000 1.469757 2.512031 2.530039 0.000000 2.440401 1.460991 3.736642 1.536564 0.000000 2.547951 3.742600 1.471244 1.543907 2.411451 0.000000 3.718017 2.465516 3.689847 2.417116 1.543375 2.495657 0.000000 3.767845 3.725472 2.464736 2.437232 2.471453 1.552624 1.567402 0.000000 2.137647 2.681789 2.657832 1.111349 2.175384 2.175905 2.750095 2.805093 0.000000 2.560296 2.122335 4.175568 2.152322 1.112941 2.737766 2.205290 2.943540 3.071893 0.000000 2.651512 4.199775 2.130256 2.163458 2.787818 1.111499 3.064076 2.213000 3.069139 2.653299 0.000000 4.240513 2.506474 4.116463 2.882095 2.157450 3.183916 1.104339 2.220821 2.786077 3.065620 3.964016 0.000000 4.518110 2.953861 4.583930 3.366837 2.204389 3.322986 1.102119 2.241596 3.821223 2.447658 3.632469 1.778901 0.000000 4.510252 4.531396 3.026828 3.338332 3.213310 2.204819 2.237082 1.102725 3.860388 3.372654 2.401934 3.015191 2.426550 0.000000 4.401483 4.302116 2.449202 3.000871 3.256251 2.167256 2.221598 1.103765 2.976709 3.926507 3.037879 2.373215 2.950582 1.776527 0.000000 0.989124 3.842035 3.229337 2.029507 3.291852 2.920009 4.436658 4.281828 2.318869 3.528874 3.115738 4.847142 5.330407 5.065856 4.739704 0.000000 2.754753 0.991575 5.214825 2.693533 2.000310 4.101345 3.316319 4.406048 2.915669 2.372700 4.438571 3.447358 3.818572 5.211265 5.024761 3.480666 0.000000 3.262166 5.429028 0.989760 2.928057 4.262550 2.029817 4.468180 3.304266 3.170584 4.542330 2.276330 4.976270 5.331046 3.749314 3.420148 3.003753 5.578095 0.000000 C5H10O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0517 AuxInfo=1/0/N:7,8,5,6,4,2,3,1/E:(1,2)(3,4)(6,7)/rA:18OOOCCCCCHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s5;s6s7;s4;s5;s6;s7;s7;s8;s8;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;; 2.7871739 1.7629409 1.1739867 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= 2346 NPrTT= 11826 LenC2= 2295 LenP2D= 8597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.47D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -421.474461144620 -421.501418452588 -0.026957307968 -421.652907828022 -0.151489375433 -421.659559085806 -0.006651257784 -421.662219962915 -0.002660877109 -421.662225368089 -0.000005405174 -421.662227762172 -0.000002394083 -421.662260031143 -0.000032268971 -421.662260055652 -0.000000024509 -421.662260101653 -0.000000046001 -421.662260107991 -0.000000006337 -421.662260109475 -0.000000001484 -421.662260109488 -0.000000000013 -421.662260109492 -0.000000000004 -421.662260109 14 4.197407030297e+02 -1.805177377656e+03 5.555085920993e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13745391. IVT= 49954 IEndB= 49954 NGot= 402653184 MDV= 389849456 LenX= 389849456 LenY= 389839015 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= 5050 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13742563. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.82D-15 1.75D-09 XBig12= 5.34D+01 1.75D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.82D-15 1.75D-09 XBig12= 5.33D+00 3.32D-01. 54 vectors produced by pass 2 Test12= 3.82D-15 1.75D-09 XBig12= 1.04D-02 1.11D-02. 54 vectors produced by pass 3 Test12= 3.82D-15 1.75D-09 XBig12= 4.66D-06 2.44D-04. 27 vectors produced by pass 4 Test12= 3.82D-15 1.75D-09 XBig12= 2.56D-10 1.61D-06. 3 vectors produced by pass 5 Test12= 3.82D-15 1.75D-09 XBig12= 2.58D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 246 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.294 1.457 67.358 -0.289 0.038 50.537 96.891 1.975 99.545 -1.782 2.620 85.276 (Enter /mnt/data/applications/G09/g09/l716.exe) PT327.200S 2017-06-19T23:03:17.000+02:00 -18.77327 -18.76664 -18.75393 -9.95357 -9.94804 -9.94779 -9.89630 -9.89369 -0.94598 -0.92971 -0.91985 -0.75639 -0.63927 -0.63556 -0.52777 -0.51410 -0.49115 -0.46879 -0.44408 -0.40742 -0.39129 -0.36936 -0.33895 -0.32678 -0.31837 -0.30436 -0.29051 -0.28150 -0.26754 -0.24904 -0.22552 -0.20362 0.01470 0.04237 0.05514 0.07746 0.10535 0.11275 0.12373 0.14004 0.14737 0.15654 0.16543 0.18431 0.19738 0.20455 0.21291 0.24680 0.25910 0.28364 0.30057 0.30301 0.32071 0.33043 0.34699 0.37929 0.38937 0.41379 0.42185 0.43134 0.43714 0.45687 0.49811 0.51804 0.57219 0.64217 0.67085 0.69865 0.72266 0.75638 0.78283 0.81975 0.86037 0.87127 0.88943 0.93635 0.94291 0.96895 0.97403 0.99899 1.02695 1.03720 1.10076 1.12596 1.17112 1.20501 1.23602 1.31655 1.47945 1.60197 1.73847 1.78576 22.41372 22.57797 22.59488 22.62954 22.67629 41.46479 41.52188 41.56185 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C H H H H H H H H H H -0.452641 -0.448582 -0.452186 -0.164418 -0.075592 -0.122988 -0.450282 -0.435482 0.223152 0.209306 0.222183 0.238563 0.223068 0.220508 0.241872 0.342488 0.345926 0.335105 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O O C C C C C -0.110153 -0.102656 -0.117081 0.058733 0.133715 0.099195 0.011349 0.026897 0.00000 6.26446887e-01 6.58458072e-01 3.48844405e-01 6.62937603e+01 1.45664921e+00 6.73580971e+01 -2.88948737e-01 3.78572140e-02 5.05370511e+01 -13.7896 -6.8249 -0.0007 -0.0007 0.0006 5.1654 41.5197 101.9832 179.8296 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 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 41.4032 101.9425 179.8279 217.2507 241.2479 308.6252 314.3939 398.1468 433.0250 460.8621 479.5163 535.1854 590.5051 773.6142 868.4547 908.4082 974.5973 987.0857 998.5557 1019.5734 1060.1230 1064.1096 1099.0222 1135.6855 1171.6648 1208.4447 1211.4176 1236.0060 1253.5869 1271.1393 1285.5898 1291.5491 1320.5783 1378.8531 1383.8961 1403.5621 1470.0231 1486.3286 2948.7358 2967.0401 2990.5508 3019.7378 3031.8873 3076.4952 3099.0931 3553.0571 3570.8504 3579.6870 2.0503 4.1478 1.3181 4.0505 2.9757 1.1515 2.9559 1.1605 3.0793 3.2970 5.2339 3.9861 4.3576 1.3759 2.2144 2.1133 2.4682 3.3048 4.9806 1.9958 2.2697 2.6326 3.2093 1.3148 1.3082 1.1662 1.2917 1.1621 1.2121 1.3840 1.3624 1.5401 1.3380 1.5641 1.4877 1.3358 1.0755 1.0946 1.0836 1.0839 1.0865 1.0595 1.0632 1.1040 1.1039 1.0655 1.0665 1.0665 0.0021 0.0254 0.0251 0.1126 0.1020 0.0646 0.1721 0.1084 0.3402 0.4126 0.7091 0.6727 0.8952 0.4852 0.9840 1.0275 1.3813 1.8972 2.9260 1.2224 1.5029 1.7563 2.2839 0.9992 1.0581 1.0034 1.1169 1.0460 1.1222 1.3175 1.3266 1.5136 1.3748 1.7521 1.6787 1.5504 1.3694 1.4248 5.5512 5.6217 5.7252 5.6925 5.7583 6.1566 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