Gaussian 09 GINC-KIMIK2033 CBGUSER 000005810 EM64L-G09RevD.01 14-Apr-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 122.0584 0 1 AuxInfo=1/0/N:5,8,7,6,9,4,1,2,3/CRV:5.3,9.1/rA:18OOO1NCCCCC3HHHHHHHHH/rB:;;;;s4s5;s1s5;s4s7;s2s3s6;s5;s5;s6;s7;s8;s8;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11905.inp" -scrdir="/scratch/" chk=000005810.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 000005810 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 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 (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 4 4 4 5 5 5 5 6 6 7 7 8 8 7 17 9 18 9 6 8 16 6 7 10 11 9 12 8 13 14 15 1.4238 0.9724 1.3554 0.9809 1.2221 1.4678 1.4708 1.018 1.5263 1.5234 1.096 1.0956 1.4968 1.0948 1.5161 1.0942 1.096 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 6 6 8 6 6 6 7 7 10 4 4 4 5 5 9 1 1 1 5 5 8 4 4 4 7 7 14 2 2 3 1 2 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 9 9 9 17 18 8 16 16 7 10 11 10 11 11 5 9 12 9 12 12 5 8 13 8 13 13 7 14 15 14 15 15 3 6 6 107.4773 111.9331 105.7815 112.7167 111.5459 104.9945 111.7779 110.8853 109.5971 111.1557 108.4262 106.9751 106.9125 109.6652 112.231 112.3596 108.5312 110.2998 109.0936 108.1492 104.5193 111.951 112.7846 103.9334 109.7943 110.2219 110.6492 113.1553 108.9846 124.2643 110.6848 125.0508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 18 18 8 8 8 16 16 16 6 6 6 16 16 16 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 4 4 5 5 12 12 1 1 1 5 5 5 13 13 13 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 5 8 13 3 6 5 9 12 5 9 12 7 14 15 7 14 15 4 9 12 4 9 12 4 9 12 1 8 13 1 8 13 1 8 13 2 3 2 3 2 3 4 14 15 4 14 15 4 14 15 178.4996 64.2372 -58.7697 -0.0072 179.8643 -26.1516 94.2644 -148.2566 -148.2954 -27.8794 89.5996 37.4024 -80.9858 158.946 160.2932 41.905 -78.1632 4.5401 -112.4189 124.9395 123.286 6.327 -116.3147 -115.599 127.442 4.8003 -99.2347 17.8996 140.2902 140.5624 -102.3033 20.0873 20.7248 137.8592 -99.7503 179.4031 -0.7266 -63.6004 116.2699 61.1809 -118.9488 84.0028 -158.199 -35.5643 -33.9594 83.8388 -153.5265 -155.8034 -38.0052 84.6294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 2628 NPrTT= 13419 LenC2= 2546 LenP2D= 9483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.41D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00377 0.00838 0.01204 0.01470 0.02260 0.02707 0.03488 0.03833 0.04952 0.05099 0.05306 0.05642 0.05981 0.06152 0.06513 0.06720 0.07182 0.07587 0.07838 0.08968 0.10387 0.13496 0.14693 0.15487 0.19600 0.20451 0.22613 0.24135 0.25217 0.27801 0.28328 0.30047 0.32043 0.33644 0.34153 0.34181 0.34278 0.34303 0.34650 0.34739 0.35356 0.44695 0.45332 0.50433 0.51598 0.56004 0.94837 RFO step: Lambda=-9.60854070D-08. 1 2 3 0.00127606 0.00000132 0.00000000 0.00000124 0.00000034 0.00000034 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.77526 1.88181 2.64577 1.88188 2.36469 2.79756 2.81719 1.94147 2.97734 2.94126 2.08554 2.07956 2.90082 2.08923 2.91579 2.07910 2.10433 2.08257 1.84655 1.91471 1.86971 1.99416 2.00934 1.82046 1.93657 1.95496 1.93947 1.92808 1.88484 1.81499 1.96772 1.93829 1.94886 1.93326 1.86243 1.94693 1.92752 1.83839 1.79109 1.97214 1.99094 1.74011 1.98250 1.93766 1.93863 1.95475 1.90659 2.13574 1.94153 2.20567 1.21834 -0.76169 -2.91909 -0.00071 -3.11975 -0.50818 1.60586 -2.58819 -2.75565 -0.64160 1.44753 0.80593 -1.25725 2.86919 3.04462 0.98145 -1.17530 0.00425 -2.12236 2.08769 2.09395 -0.03266 -2.10580 -2.08136 2.07521 0.00208 -1.59212 0.47159 2.62368 2.60333 -1.61615 0.53594 0.51158 2.57528 -1.55581 3.08103 -0.03691 -1.16622 1.99904 0.94859 -2.16935 1.31220 -2.87548 -0.73832 -0.76515 1.33036 -2.81567 -2.90461 -0.80910 1.32806 -0.00003 0.00007 0.00000 0.00002 0.00008 -0.00002 0.00001 -0.00001 -0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00008 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00005 -0.00002 0.00001 0.00000 -0.00008 -0.00005 0.00002 0.00001 -0.00005 -0.00004 0.00001 0.00010 0.00000 -0.00006 0.00006 0.00000 0.00004 0.00011 0.00004 -0.00017 -0.00005 -0.00003 0.00003 0.00000 0.00012 -0.00004 -0.00003 -0.00008 0.00000 0.00005 -0.00005 0.00002 0.00004 -0.00005 -0.00016 0.00001 0.00014 -0.00001 -0.00004 0.00003 0.00009 0.00008 -0.00005 -0.00009 0.00000 -0.00003 -0.00001 0.00003 -0.00002 0.00067 0.00076 0.00063 0.00004 0.00009 -0.00048 -0.00044 -0.00051 -0.00027 -0.00022 -0.00029 0.00023 0.00024 0.00025 -0.00001 0.00001 0.00002 0.00059 0.00053 0.00055 0.00057 0.00051 0.00053 0.00055 0.00049 0.00051 -0.00042 -0.00048 -0.00047 -0.00042 -0.00049 -0.00047 -0.00028 -0.00034 -0.00033 0.00008 0.00014 0.00013 0.00018 0.00016 0.00021 -0.00004 0.00006 -0.00004 0.00014 0.00024 0.00014 0.00017 0.00028 0.00018 0.00001 0.00005 -0.00003 0.00004 0.00009 -0.00001 0.00004 0.00000 -0.00017 0.00004 0.00008 -0.00004 0.00002 0.00007 0.00005 -0.00005 0.00002 -0.00006 -0.00024 -0.00008 -0.00024 -0.00010 -0.00003 0.00001 0.00009 0.00007 -0.00013 0.00002 -0.00006 -0.00006 -0.00012 -0.00015 0.00040 0.00014 -0.00019 0.00017 0.00009 -0.00007 -0.00015 -0.00003 0.00001 -0.00020 0.00008 -0.00004 0.00000 0.00006 0.00008 -0.00010 0.00019 -0.00010 -0.00008 -0.00005 -0.00007 0.00036 0.00064 -0.00077 -0.00039 -0.00082 -0.00044 -0.00006 -0.00049 0.00076 0.00084 0.00071 0.00039 0.00047 0.00034 0.00045 0.00042 0.00030 0.00035 0.00032 0.00020 0.00038 0.00035 0.00023 -0.00010 0.00000 -0.00011 -0.00014 -0.00005 -0.00015 0.00001 0.00011 0.00000 0.00252 0.00281 0.00263 0.00291 0.00292 0.00320 -0.00028 -0.00029 -0.00014 -0.00043 -0.00044 -0.00030 -0.00029 -0.00031 -0.00016 0.00001 0.00001 -0.00005 0.00004 0.00009 -0.00009 -0.00001 0.00002 -0.00016 -0.00001 0.00004 -0.00003 0.00012 0.00007 -0.00001 0.00001 0.00002 -0.00002 -0.00013 -0.00004 -0.00041 -0.00016 -0.00006 0.00004 0.00010 0.00019 -0.00017 -0.00001 -0.00014 -0.00006 -0.00008 -0.00021 0.00042 0.00018 -0.00024 0.00001 0.00010 0.00008 -0.00016 -0.00007 0.00004 -0.00011 0.00016 -0.00008 -0.00009 0.00005 0.00005 -0.00010 0.00022 -0.00012 0.00059 0.00071 0.00056 0.00040 0.00073 -0.00125 -0.00082 -0.00133 -0.00071 -0.00028 -0.00079 0.00099 0.00108 0.00096 0.00038 0.00048 0.00035 0.00104 0.00095 0.00086 0.00092 0.00083 0.00073 0.00093 0.00084 0.00075 -0.00051 -0.00048 -0.00058 -0.00057 -0.00053 -0.00063 -0.00027 -0.00023 -0.00033 0.00260 0.00294 0.00275 0.00310 0.00307 0.00341 -0.00031 -0.00022 -0.00018 -0.00029 -0.00020 -0.00015 -0.00012 -0.00003 0.00002 2.77527 1.88181 2.64572 1.88192 2.36478 2.79746 2.81718 1.94149 2.97718 2.94125 2.08558 2.07954 2.90094 2.08930 2.91578 2.07912 2.10436 2.08255 1.84642 1.91467 1.86930 1.99400 2.00928 1.82050 1.93667 1.95515 1.93931 1.92807 1.88470 1.81493 1.96764 1.93809 1.94928 1.93344 1.86219 1.94695 1.92762 1.83847 1.79093 1.97207 1.99098 1.74000 1.98266 1.93758 1.93855 1.95480 1.90664 2.13564 1.94174 2.20555 1.21892 -0.76098 -2.91853 -0.00031 -3.11902 -0.50943 1.60504 -2.58952 -2.75635 -0.64189 1.44674 0.80692 -1.25616 2.87015 3.04501 0.98193 -1.17494 0.00530 -2.12141 2.08855 2.09486 -0.03184 -2.10507 -2.08043 2.07605 0.00283 -1.59263 0.47111 2.62310 2.60276 -1.61668 0.53532 0.51131 2.57505 -1.55614 3.08363 -0.03396 -1.16346 2.00213 0.95166 -2.16593 1.31189 -2.87570 -0.73850 -0.76543 1.33016 -2.81582 -2.90472 -0.80913 1.32807 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000020 0.006061 0.001276 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.760821e-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 4 4 4 5 5 5 5 6 6 7 7 8 8 7 17 9 18 9 6 8 16 6 7 10 11 9 12 8 13 14 15 1.4686 0.9958 1.4001 0.9958 1.2513 1.4804 1.4908 1.0274 1.5755 1.5564 1.1036 1.1005 1.535 1.1056 1.543 1.1002 1.1136 1.102 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 6 6 8 6 6 6 7 7 10 4 4 4 5 5 9 1 1 1 5 5 8 4 4 4 7 7 14 2 2 3 1 2 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 9 9 9 17 18 8 16 16 7 10 11 10 11 11 5 9 12 9 12 12 5 8 13 8 13 13 7 14 15 14 15 15 3 6 6 105.7994 109.705 107.1263 114.2567 115.1267 104.3048 110.9574 112.011 111.1237 110.4709 107.9936 103.9911 112.7421 111.0561 111.6614 110.7675 106.7095 111.551 110.4388 105.332 102.6219 112.9955 114.0725 99.7011 113.5889 111.0199 111.0754 111.9988 109.2396 122.3688 111.2412 126.3757 -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 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 17 17 17 18 18 8 8 8 16 16 16 6 6 6 16 16 16 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 4 4 5 5 12 12 1 1 1 5 5 5 13 13 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 9 9 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 122.0584 AuxInfo=1/0/N:5,8,7,6,9,4,1,2,3/CRV:5.3,9.1/rA:18OOO1NCCCCC3HHHHHHHHH/rB:;;;;s4s5;s1s5;s4s7;s2s3s6;s5;s5;s6;s7;s8;s8;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.262600 0.000000 5.182088 2.279480 0.000000 2.983844 3.593638 2.656622 0.000000 2.419251 2.920501 3.457686 2.406759 0.000000 3.226102 2.347565 2.415610 1.467832 1.526350 0.000000 1.423775 4.196798 4.014209 2.352761 1.523378 2.419423 0.000000 2.395355 4.247303 3.257201 1.470785 2.403569 2.343508 1.516059 0.000000 4.536504 1.355449 1.222103 2.381882 2.509789 1.496834 3.438672 3.108160 0.000000 3.266001 2.601739 3.439551 3.186191 1.095989 2.184543 2.154497 3.003924 2.529602 0.000000 2.469050 3.434171 4.370473 3.124365 1.095590 2.173101 2.173865 3.272090 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13229 0.85949 0.94382 0.90403 1.01043 1.24436 1.21158 0.23133 0.44255 0.43843 1.13229 0.85942 0.95255 0.86435 1.07478 1.16801 1.23504 0.26406 0.37116 0.46546 1.13247 0.85922 0.97302 0.83775 1.23641 1.11142 1.05573 0.40165 0.26404 0.35500 1.15935 0.83097 0.83808 0.75197 1.03437 0.90990 1.11175 0.24227 0.10035 0.31539 1.17423 0.81416 0.73045 0.60860 0.87678 0.90913 0.91178 0.10017 0.15203 0.19786 1.17428 0.81403 0.73887 0.56188 0.85906 0.84122 0.94049 0.05229 0.03816 0.19860 1.17439 0.81411 0.75065 0.50922 0.80307 0.89376 0.87988 0.06735 0.06829 0.13792 1.17430 0.81417 0.73702 0.60445 0.89993 0.90895 0.85089 0.20424 0.13079 0.12159 1.17460 0.81386 0.81583 0.19684 0.89314 0.81431 0.76022 0.12826 0.10266 0.17125 0.51583 0.24588 0.51116 0.22462 0.51736 0.19110 0.52602 0.26541 0.52026 0.27598 0.52038 0.24844 0.50520 0.21114 0.50042 0.16123 0.47876 0.14421 0.6825 -0.5000 -2.3169 2.4665 -46.5864 -55.2936 -53.8306 -8.0228 5.2023 1.1672 5.3171 -3.3901 -1.9270 -8.0228 5.2023 1.1672 16.4461 4.7917 0.1982 -2.4832 -0.4977 -16.4499 8.0588 -5.2826 1.6439 7.2232 -759.8720 -324.1170 -146.4001 -104.3077 1.2151 8.1188 4.6151 1.1051 -3.2025 -235.9164 -189.4561 -80.2760 20.8130 -1.1578 4.4449 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0584 AuxInfo=1/0/N:5,8,7,6,9,4,1,2,3/CRV:5.3,9.1/rA:18OOO1NCCCCC3HHHHHHHHH/rB:;;;;s4s5;s1s5;s4s7;s2s3s6;s5;s5;s6;s7;s8;s8;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.404747 0.000000 5.362492 2.324216 0.000000 2.888127 3.736295 2.872190 0.000000 2.501724 3.037650 3.543576 2.408684 0.000000 3.234454 2.423609 2.490113 1.480404 1.575541 0.000000 1.468606 4.410898 4.228868 2.319145 1.556448 2.473189 0.000000 2.473898 4.426388 3.445608 1.490792 2.419264 2.390369 1.542968 0.000000 4.644016 1.400081 1.251339 2.510972 2.573743 1.535047 3.598514 3.238781 0.000000 3.399780 2.772593 3.447578 3.166301 1.103622 2.223547 2.208754 2.952565 2.567926 0.000000 2.574304 3.447002 4.433249 3.168592 1.100457 2.234491 2.198086 3.337866 3.317991 1.783066 0.000000 3.600071 2.604577 3.173781 2.142418 2.222584 1.105573 3.227486 3.310896 2.134143 2.966067 2.380025 0.000000 2.054687 5.024513 4.873619 3.327009 2.229564 3.418565 1.100215 2.230716 4.322615 2.444593 2.771200 4.224093 0.000000 3.430134 4.294661 3.028927 2.188865 2.801668 2.789344 2.203745 1.113565 3.107981 2.925322 3.861320 3.854483 2.523986 0.000000 2.636666 5.491025 4.324039 2.148388 3.400377 3.354857 2.206619 1.102046 4.252590 3.992656 4.197447 4.147134 2.709537 1.806462 0.000000 3.846894 3.973163 2.611429 1.027381 3.328937 2.120563 3.282923 2.139785 2.643180 3.953097 4.114082 2.644392 4.224429 2.545767 2.565030 0.000000 0.995809 5.286250 5.144252 2.426037 2.720105 2.952819 1.986153 2.489022 4.446325 3.760735 2.800562 3.132681 2.854951 3.571084 2.593908 3.299144 0.000000 6.317095 0.995846 2.408744 4.473333 3.931704 3.295667 5.233865 5.109344 1.972857 3.513595 4.401039 3.521609 5.773694 4.804943 6.160332 4.552487 6.209061 0.000000 3.4225150 1.0658732 0.9220932 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= 107 107 107 107 107 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 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= 2628 NPrTT= 13419 LenC2= 2545 LenP2D= 9430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.91D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 108 108 108 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -475.521771760284 -475.597671241788 -0.075899481504 -475.680629768171 -0.082958526384 -475.059445815565 0.621183952606 -475.674427853114 -0.614982037549 -475.748057362462 -0.073629509347 -475.749125773940 -0.001068411479 -475.749233612299 -0.000107838359 -475.749243033822 -0.000009421523 -475.749321116896 -0.000078083075 -475.749320961324 0.000000155572 -475.749321257295 -0.000000295971 -475.749321281734 -0.000000024439 -475.749321299621 -0.000000017887 -475.749321299798 -0.000000000177 -475.749321299801 -0.000000000003 -475.749321299807 -0.000000000006 -475.749321300 17 4.743975703672e+02 -2.089227859756e+03 6.521828672597e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18336762. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.68521426e-01 -1.96723005e-01 -9.11530618e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.014715890 -0.022553505 0.022896217 0.011026811 -0.026842201 0.000486508 0.022580502 0.039151349 -0.017729737 -0.019068172 -0.002740377 0.009189694 -0.005189419 -0.011379854 -0.002047376 0.003210528 0.018650325 0.015854152 0.000238434 0.005351859 -0.009505881 0.008944228 0.012067582 -0.001357680 -0.011055856 -0.022668578 0.009683655 0.002919128 -0.003557399 -0.001305615 -0.003620882 -0.002605793 -0.000456767 0.002150814 -0.005845764 0.005018091 0.002605431 -0.000449987 -0.012478496 0.002825717 0.003924266 -0.014277607 -0.006552599 0.004039015 -0.002092776 0.005747232 0.005729257 0.003810141 -0.013822381 0.008497920 -0.000536433 0.011776373 0.001231884 -0.005150092 0.039151349 0.012035523 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -475.770584914474 -475.770647283037 -0.000062368562 -475.770647473205 -0.000000190169 -475.770647761989 -0.000000288784 -475.770647830762 -0.000000068773 -475.770647854578 -0.000000023816 -475.770647855553 -0.000000000975 -475.770647855593 -0.000000000040 -475.770647855592 0.000000000001 -475.770647856 9 4.736406235311e+02 -2.067587616035e+03 6.417517297118e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18335552. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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= 5886 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 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 -18.823235 -18.781281 -18.749004 -14.000592 -10.046358 -9.959730 -9.955181 -9.927723 -9.911707 -1.029261 -0.949997 -0.924330 -0.849790 -0.703029 -0.684385 -0.604287 -0.541572 -0.537701 -0.488460 -0.466368 -0.429169 -0.425746 -0.408506 -0.394050 -0.374100 -0.362425 -0.352806 -0.339206 -0.326140 -0.323083 -0.289571 -0.273305 -0.247544 -0.216185 -0.192378 -0.064174 0.024169 0.050228 0.081508 0.091156 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13236 0.85945 0.94694 0.91223 1.12359 1.29542 1.01617 0.40785 0.50069 0.24488 1.13237 0.85937 0.95450 0.88568 1.04469 1.14963 1.24999 0.25548 0.38038 0.49488 1.13255 0.85915 0.97778 0.85001 1.23736 1.10722 1.02872 0.39719 0.28713 0.35717 1.15938 0.83102 0.83292 0.77092 1.06476 0.92031 1.05393 0.32404 0.12451 0.27427 1.17432 0.81418 0.72955 0.62715 0.86749 0.90026 0.89010 0.11458 0.16253 0.19324 1.17436 0.81408 0.73392 0.58790 0.83533 0.83000 0.93327 0.05436 0.02594 0.19248 1.17449 0.81411 0.74872 0.52310 0.79452 0.87365 0.86386 0.07837 0.04842 0.17172 1.17435 0.81422 0.73457 0.63405 0.90130 0.90746 0.82001 0.22060 0.13717 0.11063 1.17474 0.81388 0.81595 0.25032 0.89141 0.79060 0.72583 0.12255 0.09440 0.18193 0.51240 0.25375 0.51056 0.23006 0.51303 0.21043 0.51910 0.24141 0.51174 0.27658 0.51367 0.22866 0.49915 0.21300 0.48006 0.16760 0.47230 0.14763 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C H H H H H H H H H -0.439599 -0.406983 -0.234277 -0.356058 -0.473391 -0.181627 -0.090960 -0.454367 0.138383 0.233855 0.259383 0.276544 0.239493 0.211683 0.257670 0.287841 0.352340 0.380071 0.00000 8.39622589e-01 -1.18703948e-01 -5.02921091e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1341 -0.3017 -0.1278 2.1591 -59.5998 -54.6954 -50.1968 -7.0873 0.6449 1.8962 -4.7691 0.1353 4.6339 -7.0873 0.6449 1.8962 80.2315 6.9772 8.2672 -2.8160 -8.0805 3.4125 -0.7436 -2.4233 3.6088 5.9036 -1055.9675 -323.4810 -152.8114 -87.8832 -48.9471 14.2030 11.5851 -24.9669 4.4409 -243.5650 -184.4352 -80.3919 17.5926 -7.0075 9.7747 0 -475.7706479 8.26E-9 3.796E-5 -3.5457273,0.1005648,3.4451625,-5.2692604,0.4794891,1.4097834 C01 [X(C5H9N1O3)] 0.8396226 -0.1187039 -0.0502921 @ -0.000037781 -0.000047381 -0.000071213 -0.000008599 -0.000004172 -0.000020177 0.000046290 0.000073643 -0.000004072 -0.000013923 -0.000009118 0.000035708 -0.000022436 0.000026615 0.000107140 -0.000011745 -0.000008729 -0.000118728 -0.000019205 -0.000046246 0.000001932 0.000023608 0.000036818 -0.000033420 -0.000056031 -0.000077234 0.000064198 -0.000006179 0.000006473 -0.000032584 0.000019608 -0.000004783 -0.000020369 0.000002285 0.000042335 0.000037185 0.000001801 -0.000013375 0.000003238 0.000003360 -0.000024413 -0.000004617 0.000019642 -0.000014031 0.000005921 -0.000011295 -0.000005085 0.000008086 0.000047011 0.000053006 0.000029774 0.000023588 0.000015677 0.000012000 122.0584 AuxInfo=1/0/N:5,8,7,6,9,4,1,2,3/CRV:5.3,9.1/rA:18OOO1NCCCCC3HHHHHHHHH/rB:;;;;s4s5;s1s5;s4s7;s2s3s6;s5;s5;s6;s7;s8;s8;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000005810 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H9NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 122.0584 0 1 AuxInfo=1/0/N:5,8,7,6,9,4,1,2,3/CRV:5.3,9.1/rA:18OOO1NCCCCC3HHHHHHHHH/rB:;;;;s4s5;s1s5;s4s7;s2s3s6;s5;s5;s6;s7;s8;s8;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12791.inp" -scrdir="/scratch/" chk=000005810-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005810 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 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 (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| 0.000115 0.000047 0.038977 0.016597 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.576987e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 476.4246091779 108 252 108 35 35 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 0 122.0584 AuxInfo=1/0/N:5,8,7,6,9,4,1,2,3/CRV:5.3,9.1/rA:18OOO1NCCCCC3HHHHHHHHH/rB:;;;;s4s5;s1s5;s4s7;s2s3s6;s5;s5;s6;s7;s8;s8;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.404748 0.000000 5.362492 2.324216 0.000000 2.888126 3.736296 2.872190 0.000000 2.501725 3.037649 3.543575 2.408684 0.000000 3.234454 2.423608 2.490112 1.480403 1.575541 0.000000 1.468606 4.410898 4.228867 2.319144 1.556449 2.473189 0.000000 2.473897 4.426389 3.445609 1.490791 2.419264 2.390370 1.542968 0.000000 4.644016 1.400082 1.251339 2.510972 2.573743 1.535047 3.598513 3.238781 0.000000 3.399780 2.772593 3.447577 3.166301 1.103622 2.223546 2.208753 2.952566 2.567926 0.000000 2.574304 3.447002 4.433249 3.168591 1.100457 2.234491 2.198086 3.337866 3.317991 1.783065 0.000000 3.600071 2.604577 3.173781 2.142419 2.222584 1.105574 3.227486 3.310896 2.134143 2.966067 2.380025 0.000000 2.054687 5.024512 4.873618 3.327008 2.229564 3.418565 1.100214 2.230716 4.322615 2.444593 2.771200 4.224093 0.000000 3.430133 4.294661 3.028927 2.188865 2.801668 2.789343 2.203745 1.113565 3.107981 2.925321 3.861319 3.854483 2.523986 0.000000 2.636666 5.491025 4.324039 2.148387 3.400377 3.354857 2.206619 1.102045 4.252589 3.992656 4.197447 4.147134 2.709537 1.806462 0.000000 3.846895 3.973163 2.611429 1.027382 3.328937 2.120562 3.282923 2.139785 2.643180 3.953097 4.114082 2.644392 4.224429 2.545767 2.565030 0.000000 0.995809 5.286250 5.144253 2.426037 2.720105 2.952820 1.986153 2.489023 4.446325 3.760735 2.800562 3.132681 2.854951 3.571084 2.593908 3.299145 0.000000 6.317095 0.995847 2.408744 4.473333 3.931704 3.295667 5.233865 5.109345 1.972857 3.513595 4.401039 3.521609 5.773694 4.804942 6.160332 4.552487 6.209061 0.000000 C5H9NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0584 AuxInfo=1/0/N:5,8,7,6,9,4,1,2,3/CRV:5.3,9.1/rA:18OOO1NCCCCC3HHHHHHHHH/rB:;;;;s4s5;s1s5;s4s7;s2s3s6;s5;s5;s6;s7;s8;s8;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 3.4225151 1.0658731 0.9220932 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= 2628 NPrTT= 13419 LenC2= 2545 LenP2D= 9430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.91D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 108 108 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -475.556408260223 -475.623021310388 -0.066613050165 -475.679000604857 -0.055979294469 -475.169821551630 0.509179053227 -475.720070675026 -0.550249123395 -475.767332317957 -0.047261642932 -475.770298717204 -0.002966399246 -475.770621402099 -0.000322684896 -475.770632631796 -0.000011229697 -475.770633752918 -0.000001121122 -475.770633690667 0.000000062251 -475.770633803977 -0.000000113310 -475.770633767924 0.000000036053 -475.770633819392 -0.000000051468 -475.770633824352 -0.000000004960 -475.770633824433 -0.000000000082 -475.770633824439 -0.000000000006 -475.770633824441 -0.000000000002 -475.770633824 18 4.736407262976e+02 -2.067587739309e+03 6.417517700088e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18335732. IVT= 55054 IEndB= 55054 NGot= 939524096 MDV= 922143602 LenX= 922143602 LenY= 922131497 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= 5886 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= 939523804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18331810. 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= 5886 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= 4.48D-15 1.75D-09 XBig12= 8.52D+01 5.51D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.48D-15 1.75D-09 XBig12= 5.45D+01 2.91D+00. 54 vectors produced by pass 2 Test12= 4.48D-15 1.75D-09 XBig12= 7.56D-02 4.39D-02. 54 vectors produced by pass 3 Test12= 4.48D-15 1.75D-09 XBig12= 3.68D-05 6.69D-04. 32 vectors produced by pass 4 Test12= 4.48D-15 1.75D-09 XBig12= 2.36D-09 8.13D-06. 4 vectors produced by pass 5 Test12= 4.48D-15 1.75D-09 XBig12= 2.39D-13 4.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 252 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.402 -1.272 67.871 -1.396 -1.347 55.478 114.142 2.290 127.398 -5.814 -7.240 93.071 (Enter /mnt/data/applications/G09/g09/l716.exe) PT406.700S 2017-04-14T00:50:18.000+02:00 -18.82323 -18.78128 -18.74900 -14.00059 -10.04636 -9.95973 -9.95518 -9.92772 -9.91170 -1.02926 -0.95000 -0.92433 -0.84979 -0.70303 -0.68438 -0.60429 -0.54157 -0.53770 -0.48846 -0.46637 -0.42917 -0.42575 -0.40850 -0.39405 -0.37410 -0.36242 -0.35281 -0.33920 -0.32614 -0.32308 -0.28957 -0.27330 -0.24755 -0.21619 -0.19237 -0.06418 0.02418 0.05023 0.08152 0.09116 0.09568 0.10981 0.12230 0.12321 0.13156 0.14566 0.16138 0.16882 0.18536 0.21039 0.21314 0.22134 0.24759 0.25720 0.29032 0.30320 0.30570 0.34355 0.36361 0.36646 0.38142 0.39703 0.39811 0.42229 0.43368 0.44453 0.46272 0.47066 0.50721 0.56802 0.58446 0.61901 0.63666 0.66761 0.71183 0.73326 0.78601 0.78777 0.81682 0.84092 0.85787 0.89298 0.90584 0.93571 0.95589 0.96402 1.02735 1.04397 1.05740 1.09232 1.13694 1.15081 1.18504 1.24055 1.40125 1.49282 1.57171 1.66767 1.74952 22.36463 22.47369 22.59235 22.59863 22.65070 31.48309 41.43917 41.51129 41.52336 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 N C C C C C H H H H H H H H H -0.439641 -0.406981 -0.234273 -0.356026 -0.473234 -0.181790 -0.090912 -0.454295 0.138390 0.233818 0.259341 0.276576 0.239475 0.211659 0.257653 0.287833 0.352340 0.380068 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O N C C C C C -0.087302 -0.026913 -0.234273 -0.068194 0.019926 0.094786 0.148563 0.015018 0.138390 0.00000 8.41102511e-01 -7.54367881e-02 -9.21915005e-02 7.84024844e+01 -1.27188987e+00 6.78714489e+01 -1.39564273e+00 -1.34729674e+00 5.54784111e+01 -19.0775 -4.8811 -0.0012 -0.0011 -0.0007 12.3754 43.6794 54.4575 131.7328 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 43.4095 53.7646 131.7130 192.5549 288.1237 371.8191 395.8933 432.4937 504.7289 560.5274 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