Gaussian 09 GINC-KIMIK2022 CBGUSER 000247603 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 140.0951 0 1 AuxInfo=1/0/N:11,10,9,8,5,7,6,3,4,1,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:21OOCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5s6;s6;s7;s8;s9s10;s3;s4;s5;s5;s8;s9;s1;s2;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22316.inp" -scrdir="/scratch/" chk=000247603.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000247603 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 3 18 4 19 4 5 12 6 13 7 14 15 7 8 9 10 16 11 17 11 20 21 1.4334 0.9754 1.4322 0.9801 1.5646 1.549 1.1079 1.5078 1.1123 1.5032 1.1033 1.1077 1.4169 1.3861 1.388 1.4064 1.0886 1.4063 1.0862 1.3952 1.0884 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 3 4 1 1 1 4 4 5 2 2 2 3 3 6 3 3 3 7 7 14 4 4 7 5 5 6 6 6 10 7 7 11 8 8 11 9 9 10 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 18 19 4 5 12 5 12 12 3 6 13 6 13 13 7 14 15 14 15 15 7 8 8 6 9 9 10 16 16 11 17 17 11 20 20 10 21 21 111.0808 109.912 104.405 111.8762 109.0591 107.0019 111.6224 112.5834 110.0464 108.0381 109.9123 104.4902 111.0819 113.1059 104.7583 112.086 110.6907 111.8274 110.7787 106.7783 110.7471 128.2575 120.9943 111.5266 127.965 120.5082 118.4313 120.7258 120.8392 118.4616 121.1698 120.3681 120.6444 119.3919 119.9635 120.9548 119.2397 119.8052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D55 D56 D57 D58 D59 D60 18 18 18 19 19 19 1 1 1 5 5 5 12 12 12 1 1 1 4 4 4 12 12 12 2 2 3 3 13 13 3 3 14 14 15 15 4 4 8 8 4 4 7 7 5 5 6 6 6 6 16 16 7 7 17 17 8 8 20 20 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 3 3 3 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 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 4 5 12 3 6 13 2 6 13 2 6 13 2 6 13 7 14 15 7 14 15 7 14 15 7 8 7 8 7 8 6 9 6 9 6 9 5 9 5 9 10 16 10 16 11 17 11 17 11 20 11 20 10 21 10 21 9 21 9 21 -177.0423 -61.6731 63.5349 77.3063 -169.1814 -45.3381 -113.4613 130.7695 8.4914 127.8001 12.0308 -110.2472 4.2149 -111.5544 126.1675 -125.0365 113.5078 -5.5873 -11.2643 -132.72 108.1849 111.7265 -9.7293 -128.8244 -125.5923 54.7892 -8.4306 171.9509 112.5125 -67.1061 6.3533 -173.4757 127.9789 -51.8501 -113.0367 67.1343 1.3976 -178.7588 -178.9518 0.8917 178.8888 -1.802 -0.695 178.6142 179.3649 -0.3888 -0.4505 179.7958 0.0896 179.922 -179.2188 0.6136 -0.1518 -179.9446 179.6038 -0.1889 0.3378 -179.8706 -179.4937 0.298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3599 LenP2D= 13025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 6.58D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00285 0.00577 0.01082 0.01246 0.01311 0.01562 0.02051 0.02088 0.02091 0.02138 0.02170 0.02193 0.03323 0.04203 0.05149 0.05580 0.05816 0.06366 0.06397 0.07116 0.08026 0.08580 0.12178 0.14562 0.15890 0.15941 0.15998 0.16014 0.16079 0.17448 0.21197 0.22007 0.22647 0.23200 0.24533 0.25422 0.27003 0.29723 0.31795 0.32402 0.32834 0.33075 0.33375 0.34907 0.34981 0.35010 0.35223 0.37615 0.39856 0.41650 0.41690 0.44064 0.46027 0.46861 0.47378 0.51324 0.52354 RFO step: Lambda=-7.38505048D-08. 1 2 0.00039817 0.00000023 0.00000029 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 D55 D56 D57 D58 D59 D60 2.77356 1.86974 2.76469 1.87243 2.92802 2.94695 2.09936 2.86465 2.10622 2.88358 2.08852 2.09557 2.68285 2.65639 2.66120 2.67787 2.06853 2.67907 2.07177 2.67685 2.07091 2.07133 1.91563 1.88424 1.87893 2.01592 1.93332 1.82688 1.88351 1.91764 1.99407 1.94714 1.92083 1.79180 1.87187 1.93364 1.78264 1.98019 1.89902 1.97921 1.93882 1.88252 1.91871 2.24804 2.11631 1.92155 2.26346 2.09818 2.06893 2.09817 2.11586 2.07460 2.10990 2.09865 2.10273 2.09201 2.08843 2.10560 2.08952 2.08803 3.02247 -1.22725 0.96690 1.17828 -3.08235 -0.92853 -1.47267 2.69946 0.66113 2.65685 0.54579 -1.49253 0.61486 -1.49620 2.74866 -2.59353 1.55299 -0.54250 -0.53087 -2.66754 1.52016 1.48751 -0.64916 -2.74465 -2.50109 0.65787 -0.35813 2.80083 1.63556 -1.48866 0.32178 -2.81789 2.45911 -0.68056 -1.70052 1.44299 0.02138 -3.12192 -3.13604 0.00384 3.12062 -0.04359 -0.00187 3.11711 3.13854 0.00552 -0.00097 -3.13399 -0.00290 3.13238 -3.12164 0.01363 -0.00379 -3.13596 3.12929 -0.00288 0.00579 3.13797 -3.12950 0.00268 0.00009 -0.00002 0.00003 -0.00001 -0.00005 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00006 0.00008 0.00006 -0.00007 0.00004 0.00002 -0.00010 0.00002 0.00003 0.00002 -0.00003 -0.00008 0.00006 0.00004 -0.00005 0.00000 -0.00005 0.00002 0.00007 0.00000 0.00000 -0.00024 -0.00021 -0.00006 0.00000 -0.00005 -0.00001 0.00010 0.00002 0.00005 0.00005 -0.00006 -0.00002 -0.00004 0.00002 -0.00004 -0.00017 0.00011 -0.00008 0.00016 0.00003 0.00002 -0.00006 0.00004 0.00000 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00003 -0.00026 -0.00031 -0.00033 -0.00041 -0.00037 -0.00035 0.00018 0.00010 0.00011 0.00021 0.00014 0.00014 0.00015 0.00007 0.00008 0.00009 0.00030 0.00030 0.00001 0.00023 0.00022 0.00014 0.00035 0.00035 -0.00032 -0.00005 -0.00024 0.00003 -0.00029 -0.00002 -0.00016 -0.00025 -0.00044 -0.00052 -0.00033 -0.00042 0.00025 0.00033 0.00000 0.00008 -0.00030 -0.00027 0.00000 0.00003 -0.00002 0.00000 -0.00011 -0.00009 -0.00005 0.00000 -0.00008 -0.00003 0.00006 0.00004 0.00005 0.00003 0.00002 0.00004 -0.00003 -0.00001 0.00020 -0.00006 0.00001 -0.00003 -0.00016 -0.00002 -0.00006 -0.00001 0.00000 0.00009 -0.00003 -0.00001 0.00002 0.00003 0.00002 -0.00005 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00010 -0.00022 -0.00004 0.00008 -0.00006 0.00006 0.00016 -0.00016 -0.00014 0.00013 -0.00014 0.00013 0.00017 -0.00015 -0.00010 -0.00002 0.00016 -0.00002 -0.00005 0.00003 -0.00014 0.00013 0.00001 0.00011 -0.00006 -0.00004 0.00001 -0.00013 0.00012 0.00001 -0.00007 0.00006 -0.00002 0.00013 -0.00011 0.00003 0.00010 -0.00013 -0.00089 -0.00080 -0.00102 -0.00128 -0.00111 -0.00131 0.00020 0.00002 0.00006 0.00010 -0.00008 -0.00004 0.00018 0.00001 0.00004 0.00001 0.00011 -0.00003 0.00004 0.00014 -0.00001 0.00017 0.00027 0.00013 0.00021 0.00018 0.00019 0.00016 0.00040 0.00036 0.00009 -0.00010 0.00000 -0.00020 -0.00001 -0.00021 -0.00021 -0.00003 -0.00017 0.00000 0.00003 0.00004 -0.00001 0.00001 0.00035 0.00017 0.00014 -0.00004 -0.00012 -0.00003 -0.00014 -0.00005 -0.00027 -0.00014 -0.00009 0.00004 0.00027 0.00014 0.00018 0.00005 0.00026 0.00000 0.00009 0.00003 -0.00022 0.00002 -0.00004 -0.00011 0.00002 0.00011 -0.00001 -0.00003 -0.00006 0.00008 0.00006 -0.00010 0.00000 -0.00006 -0.00001 0.00005 0.00000 0.00000 -0.00014 -0.00043 -0.00010 0.00008 -0.00011 0.00005 0.00026 -0.00015 -0.00009 0.00019 -0.00019 0.00011 0.00013 -0.00013 -0.00015 -0.00019 0.00027 -0.00009 0.00011 0.00007 -0.00012 0.00007 0.00005 0.00011 -0.00005 -0.00006 -0.00001 -0.00010 0.00011 0.00001 -0.00006 0.00005 -0.00002 0.00011 -0.00009 0.00003 0.00007 -0.00010 -0.00115 -0.00111 -0.00134 -0.00169 -0.00148 -0.00166 0.00037 0.00012 0.00016 0.00031 0.00005 0.00010 0.00033 0.00008 0.00012 0.00010 0.00041 0.00026 0.00005 0.00036 0.00021 0.00031 0.00062 0.00047 -0.00011 0.00013 -0.00005 0.00019 0.00011 0.00034 -0.00007 -0.00035 -0.00045 -0.00072 -0.00035 -0.00062 0.00005 0.00029 -0.00017 0.00008 -0.00027 -0.00022 -0.00001 0.00004 0.00033 0.00017 0.00003 -0.00013 -0.00017 -0.00003 -0.00021 -0.00008 -0.00021 -0.00010 -0.00005 0.00006 0.00029 0.00018 0.00015 0.00004 2.77381 1.86974 2.76478 1.87245 2.92780 2.94697 2.09933 2.86454 2.10624 2.88370 2.08850 2.09554 2.68279 2.65647 2.66126 2.67777 2.06853 2.67901 2.07176 2.67690 2.07091 2.07133 1.91549 1.88381 1.87883 2.01600 1.93321 1.82692 1.88377 1.91749 1.99398 1.94733 1.92064 1.79191 1.87200 1.93351 1.78249 1.98000 1.89928 1.97912 1.93892 1.88259 1.91859 2.24810 2.11636 1.92166 2.26341 2.09812 2.06892 2.09806 2.11597 2.07462 2.10984 2.09870 2.10271 2.09213 2.08834 2.10563 2.08959 2.08792 3.02132 -1.22836 0.96556 1.17659 -3.08383 -0.93019 -1.47229 2.69958 0.66130 2.65716 0.54585 -1.49243 0.61519 -1.49612 2.74878 -2.59343 1.55340 -0.54223 -0.53082 -2.66718 1.52037 1.48782 -0.64854 -2.74417 -2.50120 0.65800 -0.35818 2.80102 1.63567 -1.48832 0.32171 -2.81824 2.45867 -0.68128 -1.70087 1.44236 0.02143 -3.12162 -3.13621 0.00392 3.12035 -0.04381 -0.00188 3.11714 3.13888 0.00569 -0.00093 -3.13412 -0.00307 3.13234 -3.12186 0.01355 -0.00400 -3.13606 3.12925 -0.00282 0.00608 3.13815 -3.12935 0.00272 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000016 0.002401 0.000398 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.298987e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 3 18 4 19 4 5 12 6 13 7 14 15 7 8 9 10 16 11 17 11 20 21 1.4677 0.9894 1.463 0.9908 1.5494 1.5595 1.1109 1.5159 1.1146 1.5259 1.1052 1.1089 1.4197 1.4057 1.4082 1.4171 1.0946 1.4177 1.0963 1.4165 1.0959 1.0961 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A34 A35 A36 A37 A38 3 4 1 1 1 4 4 5 2 2 2 3 3 6 3 3 3 7 7 14 4 4 7 5 5 6 6 6 10 7 7 11 8 8 11 9 9 10 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 18 19 4 5 12 5 12 12 3 6 13 6 13 13 7 14 15 14 15 15 7 8 8 6 9 9 10 16 16 11 17 17 11 20 20 10 21 21 109.7575 107.9591 107.655 115.5039 110.7711 104.6722 107.9172 109.8727 114.2519 111.563 110.0555 102.6624 107.2503 110.7896 102.1376 113.4565 108.8057 113.4004 111.086 107.8606 109.9339 128.8031 121.2556 110.0965 129.6866 120.2169 118.5412 120.2161 121.2297 118.866 120.8886 120.2436 120.4775 119.8636 119.658 120.6419 119.7209 119.635 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D54 D55 D56 D57 D58 D59 18 18 18 19 19 19 1 1 1 5 5 5 12 12 12 1 1 1 4 4 4 12 12 12 2 2 3 3 13 13 3 3 14 14 15 15 4 4 8 8 4 4 7 7 5 5 6 6 6 6 16 16 7 7 17 17 8 8 20 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 3 3 3 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 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 4 5 12 3 6 13 2 6 13 2 6 13 2 6 13 7 14 15 7 14 15 7 14 15 7 8 7 8 7 8 6 9 6 9 6 9 5 9 5 9 10 16 10 16 11 17 11 17 11 20 11 20 10 21 10 21 9 21 9 173.1747 -70.316 55.3991 67.5107 -176.6055 -53.2007 -84.3776 154.6675 37.8801 152.2265 31.2717 -85.5158 35.2288 -85.7261 157.4865 -148.5982 88.98 -31.0827 -30.4169 -152.8388 87.0985 85.2278 -37.1941 -157.2568 -143.302 37.6931 -20.5193 160.4758 93.7109 -85.294 18.4367 -161.4534 140.8969 -38.9932 -97.4327 82.6772 1.2252 -178.8726 -179.6819 0.2202 178.7983 -2.4973 -0.1074 178.597 179.8253 0.3163 -0.0553 -179.5643 -0.1663 179.4719 -178.857 0.7811 -0.2169 -179.6772 179.2953 -0.165 0.3317 179.7925 -179.3072 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 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5.750962 5.470136 6.736927 6.619156 2.381300 3.446755 3.044686 2.926432 6.200033 5.754821 0.000000 2.937720 0.990846 2.765740 2.004027 4.188539 3.307226 4.331993 3.993046 5.635884 5.376828 6.061752 2.869874 2.329812 4.969666 4.642876 3.752398 6.496627 3.737440 0.000000 7.069185 5.141896 5.772034 4.801275 5.423417 3.422728 3.915347 2.180723 3.450702 1.095876 2.178018 5.963124 5.246736 6.035657 5.930739 2.530348 4.353724 7.780471 6.102635 0.000000 7.118998 6.216892 5.780299 5.402983 4.821479 3.903257 3.427788 3.448760 2.179942 2.177956 1.096102 5.989357 5.885687 5.082412 5.260666 4.360586 2.513329 7.600423 7.147121 2.500786 0.000000 2.1706455 0.8525039 0.6310902 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3590 LenP2D= 12977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 7.34D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -498.538157033786 -498.588693345457 -0.050536311671 -498.731138592250 -0.142445246793 -498.738691202512 -0.007552610262 -498.741346244956 -0.002655042444 -498.741612576886 -0.000266331930 -498.741621479925 -0.000008903039 -498.741685354756 -0.000063874831 -498.741685475025 -0.000000120270 -498.741685493718 -0.000000018692 -498.741685525924 -0.000000032206 -498.741685527534 -0.000000001610 -498.741685527589 -0.000000000055 -498.741685527595 -0.000000000006 -498.741685528 14 4.968198137099e+02 -2.361623002699e+03 7.676700467197e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.47573687e-01 7.06662219e-01 -9.99464510e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.017197210 -0.002853157 0.021314335 -0.002438357 -0.024870021 -0.013149808 -0.007904285 0.001055123 0.008510776 -0.002372075 0.008706520 -0.007789510 0.001476482 0.006576220 -0.006633243 0.011539929 0.013809880 0.000901036 0.007440899 -0.006901738 0.001433955 -0.005247957 -0.008839385 0.003160623 -0.007657703 0.003503306 -0.001167728 -0.004172084 -0.011669685 0.002749164 -0.008569155 0.010279738 -0.002536964 -0.006559110 -0.003689071 -0.002887873 0.000479491 0.006773947 -0.000716948 -0.000491258 0.001261487 -0.002182622 0.001860398 -0.001085857 0.001319219 0.000636429 -0.004112749 0.001004660 -0.000992217 0.006341487 -0.002116677 0.006988206 0.010390346 -0.002854314 0.008071332 -0.003282552 0.001595824 -0.004523913 -0.002578175 0.000504277 -0.004762261 0.001184336 -0.000458184 0.024870021 0.007315084 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -498.751425263314 -498.751450278890 -0.000025015577 -498.751450137856 0.000000141034 -498.751450636624 -0.000000498768 -498.751450653958 -0.000000017333 -498.751450658395 -0.000000004437 -498.751450658579 -0.000000000184 -498.751450658598 -0.000000000019 -498.751450658609 -0.000000000011 -498.751450659 9 4.963140480548e+02 -2.347075224977e+03 7.606219373833e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.769456 -18.757800 -9.955844 -9.952443 -9.912100 -9.906473 -9.905910 -9.904658 -9.904203 -9.902955 -9.901082 -0.940801 -0.923083 -0.791484 -0.733420 -0.682117 -0.644137 -0.624705 -0.552585 -0.530379 -0.515451 -0.482075 -0.458176 -0.434426 -0.408689 -0.402489 -0.381348 -0.371217 -0.365002 -0.358517 -0.347382 -0.313042 -0.309528 -0.296604 -0.287943 -0.271724 -0.231795 -0.225606 -0.218181 -0.208279 -0.037777 -0.033417 0.028187 0.055372 0.094416 0.097463 0.104001 0.117807 0.123942 0.134645 0.140070 0.147079 0.155619 0.166749 0.174609 0.188307 0.202556 0.221192 0.237069 0.248792 0.251357 0.270112 0.271561 0.279663 0.298263 0.309860 0.325673 0.338382 0.351039 0.361748 0.366829 0.374609 0.389530 0.398945 0.405608 0.417868 0.427476 0.434176 0.437922 0.441409 0.461891 0.488422 0.508302 0.536612 0.564124 0.574493 0.588003 0.615463 0.637008 0.642891 0.682147 0.699489 0.713197 0.737207 0.767087 0.770487 0.840521 0.872311 0.904912 0.918476 0.920928 0.934841 0.970551 0.976776 1.000158 1.022413 1.072838 1.103917 1.111094 1.125361 1.163913 1.186611 1.230812 1.292114 1.342182 1.386860 1.464467 1.666192 1.757525 22.305900 22.516037 22.547042 22.584866 22.626986 22.658334 22.691103 22.698086 22.795690 41.486421 41.536922 29.118439 29.118390 15.959428 15.958262 15.954014 15.955953 15.952732 15.956142 15.955250 15.956294 15.954878 2.465423 2.605561 1.510718 1.521934 1.616192 1.700433 1.613295 1.612851 1.429046 1.519787 1.275183 1.364185 1.450497 1.358530 1.439498 1.325542 1.345312 1.361513 1.335706 1.414649 1.576348 1.263579 1.601708 1.763880 2.024652 2.157218 1.571444 1.464993 1.627567 1.397478 1.430477 1.419668 1.566336 1.476149 1.631828 1.328902 1.309235 1.630090 1.163799 1.559708 1.280738 1.490057 1.444057 1.476673 1.366805 1.427013 1.217734 1.772538 1.610368 1.509550 1.376609 1.394011 1.362558 1.377054 1.219732 1.765204 1.486794 1.894638 1.762574 1.720828 1.862609 1.690136 1.896147 1.898105 1.844611 1.636230 2.103757 2.293637 2.011247 2.499640 2.014614 1.727688 2.213245 1.936470 1.957397 1.967363 2.511413 2.517579 2.546250 2.201871 2.359698 2.896136 2.162118 2.536945 2.727573 2.748118 3.187481 3.160535 2.972156 2.909437 2.889517 2.906435 2.941437 2.997351 2.966476 2.619003 2.810325 2.837303 2.614177 2.624427 2.578950 2.906947 2.708130 3.188911 3.046706 2.872156 4.444308 5.047947 57.411404 57.414914 57.407029 57.404844 57.407902 57.384478 57.392134 57.392036 57.384701 105.852973 105.845251 4.963140480548D+02 PT860.400S 2018-01-25T22:33:22.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C H H H H H H H H H H -0.449420 -0.439141 -0.134638 -0.271922 -0.586940 0.322976 0.222577 -0.393010 -0.397682 -0.234171 -0.228738 0.236226 0.245178 0.227379 0.234383 0.260075 0.245584 0.339053 0.344875 0.229591 0.227764 0.00000 -9.90647 -9.90591 -9.90466 -9.90420 -9.90295 -9.90108 -0.94080 -0.92308 -0.79148 -0.73342 -0.68212 -0.64414 -0.62471 -0.55258 -0.53038 -0.51545 -0.48208 -0.45818 -0.43443 -0.40869 -0.40249 -0.38135 -0.37122 -0.36500 -0.35852 -0.34738 -0.31304 -0.30953 -0.29660 -0.28794 -0.27172 -0.23180 -0.22561 -0.21818 -0.20828 -0.03778 -0.03342 0.02819 0.05537 0.09442 0.09746 0.10400 0.11781 0.12394 0.13464 0.14007 0.14708 0.15562 0.16675 0.17461 0.18831 0.20256 0.22119 0.23707 0.24879 0.25136 0.27011 0.27156 0.27966 0.29826 0.30986 0.32567 0.33838 0.35104 0.36175 0.36683 0.37461 0.38953 0.39894 0.40561 0.41787 0.42748 0.43418 0.43792 0.44141 0.46189 0.48842 0.50830 0.53661 0.56412 0.57449 0.58800 0.61546 0.63701 0.64289 0.68215 0.69949 0.71320 0.73721 0.76709 0.77049 0.84052 0.87231 0.90491 0.91848 0.92093 0.93484 0.97055 0.97678 1.00016 1.02241 1.07284 1.10392 1.11109 1.12536 1.16391 1.18661 1.23081 1.29211 1.34218 1.38686 1.46447 1.66619 1.75753 22.30590 22.51604 22.54704 22.58487 22.62699 22.65833 22.69110 22.69809 22.79569 41.48642 41.53692 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76946 -18.75780 -9.95584 -9.95244 -9.91210 -9.90647 -9.90591 -9.90466 -9.90420 -9.90295 -9.90108 -0.94080 -0.92308 -0.79148 -0.73342 -0.68212 -0.64414 -0.62471 -0.55258 -0.53038 -0.51545 -0.48208 -0.45818 -0.43443 -0.40869 -0.40249 -0.38135 -0.37122 -0.36500 -0.35852 -0.34738 -0.31304 -0.30953 -0.29660 -0.28794 -0.27172 -0.23180 -0.22561 -0.21818 -0.20828 -0.03778 -0.03342 0.02819 0.05537 0.09442 0.09746 0.10400 0.11781 0.12394 0.13464 0.14007 0.14708 0.15562 0.16675 0.17461 0.18831 0.20256 0.22119 0.23707 0.24879 0.25136 0.27011 0.27156 0.27966 0.29826 0.30986 0.32567 0.33838 0.35104 0.36175 0.36683 0.37461 0.38953 0.39894 0.40561 0.41787 0.42748 0.43418 0.43792 0.44141 0.46189 0.48842 0.50830 0.53661 0.56412 0.57449 0.58800 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22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13235 0.85948 0.94425 0.91548 1.03031 1.20586 1.20331 0.29612 0.41554 0.45049 1.13236 0.85946 0.94614 0.91463 1.06237 1.07792 1.29688 0.29225 0.36430 0.50305 1.17449 0.81403 0.74451 0.55338 0.74152 0.88270 0.90668 0.04472 0.10256 0.17952 1.17440 0.81400 0.73910 0.58354 0.89373 0.75413 0.91613 0.12932 0.05773 0.15480 1.17425 0.81416 0.72089 0.66633 0.85713 0.89429 0.93106 0.12910 0.15620 0.24063 1.17436 0.81386 0.75486 0.40723 0.90239 0.91686 0.78145 -0.07294 -0.16654 0.19054 1.17439 0.81388 0.75313 0.42618 0.90984 0.90086 0.77516 -0.09007 -0.10922 0.19216 1.17438 0.81405 0.75290 0.55374 0.91093 0.94371 0.76079 0.04553 0.21165 0.23720 1.17437 0.81407 0.74998 0.55540 0.91386 0.92828 0.77636 0.04929 0.20310 0.25134 1.17442 0.81417 0.75549 0.52122 0.92512 0.91225 0.76430 0.08664 0.03765 0.23577 1.17443 0.81417 0.75625 0.52113 0.93036 0.90601 0.76348 0.13097 -0.00874 0.23731 0.51266 0.25591 0.50870 0.26698 0.51267 0.26664 0.50631 0.25372 0.51353 0.22229 0.51603 0.24373 0.48911 0.16634 0.48697 0.16030 0.51595 0.25763 0.51614 0.25911 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C H H H H H H H H H H -0.453174 -0.449333 -0.144111 -0.216876 -0.584037 0.297915 0.253690 -0.404889 -0.416049 -0.227032 -0.225366 0.231428 0.224313 0.220687 0.239968 0.264177 0.240235 0.344545 0.352735 0.226419 0.224756 0.00000 3.23614543e-01 8.51601168e-01 -2.22638067e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8225 2.1646 -0.5659 2.3837 -55.0151 -60.7288 -67.0734 3.0320 -2.9209 -4.6879 5.9240 0.2103 -6.1343 3.0320 -2.9209 -4.6879 -6.6085 11.2270 4.9059 2.6838 3.3550 -17.0454 3.1537 1.5897 2.9726 -4.7294 -1341.3829 -613.2946 -119.3137 23.3943 -71.1753 -0.3470 15.8174 -29.5673 34.7035 -277.0516 -295.1645 -127.6123 -17.5610 -5.0179 -2.5920 0 -498.7514507 4.151E-9 3.761E-5 4.4043588,0.1563251,-4.5606839,2.2541898,-2.1716106,-3.4853513 C01 [X(C9H10O2)] 0.3236145 0.8516012 -0.2226381 @ 0.000092932 0.000027667 0.000039536 0.000016461 -0.000058737 -0.000012270 -0.000126779 -0.000095159 -0.000052447 0.000016317 0.000128849 -0.000016732 0.000045734 0.000053114 0.000017011 0.000013511 -0.000020378 0.000009484 0.000030052 -0.000043560 -0.000005379 -0.000081135 0.000009326 -0.000001753 -0.000045896 -0.000002813 -0.000001521 0.000042002 -0.000038319 0.000006906 0.000024595 0.000038970 0.000010539 0.000005034 0.000033187 0.000010777 -0.000016592 -0.000028281 0.000004934 -0.000001028 -0.000013295 -0.000001705 -0.000017668 0.000006327 -0.000006126 0.000020194 0.000004519 0.000001661 0.000010734 -0.000005702 0.000003171 -0.000009477 -0.000025921 -0.000000834 -0.000002453 0.000032770 -0.000009508 -0.000011113 0.000014041 -0.000006124 -0.000005426 -0.000016604 0.000010379 140.0951 AuxInfo=1/0/N:11,10,9,8,5,7,6,3,4,1,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:21OOCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5s6;s6;s7;s8;s9s10;s3;s4;s5;s5;s8;s9;s1;s2;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000247603 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:11,10,9,8,5,7,6,3,4,1,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:21OOCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5s6;s6;s7;s8;s9s10;s3;s4;s5;s5;s8;s9;s1;s2;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22897.inp" -scrdir="/scratch/" chk=000247603-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 000247603 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 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| 0.000137 0.000048 0.010573 0.002148 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.946992e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 591.3877830439 130 304 130 40 40 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,10,9,8,5,7,6,3,4,1,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:21OOCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5s6;s6;s7;s8;s9s10;s3;s4;s5;s5;s8;s9;s1;s2;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.179059 0.000000 1.467702 2.530495 0.000000 2.436050 1.463012 1.549445 0.000000 2.560678 3.754343 1.559459 2.461042 0.000000 3.646528 2.463446 2.393430 1.515908 2.415106 0.000000 3.696646 3.603353 2.400218 2.404373 1.525927 1.419701 0.000000 4.977093 3.050182 3.754364 2.635266 3.753465 1.405700 2.462211 0.000000 5.059586 4.822596 3.769785 3.738561 2.656333 2.451752 1.408246 2.857837 0.000000 6.055842 4.419056 4.742183 3.883699 4.328787 2.426431 2.819558 1.417068 2.462418 0.000000 6.088567 5.142015 4.747485 4.308033 3.904271 2.807199 2.433247 2.459849 1.417705 1.416529 0.000000 2.131856 2.608430 1.110935 2.166578 2.200892 2.831236 2.855879 4.041238 4.083464 4.978774 4.995881 0.000000 2.478923 2.121563 2.160387 1.114563 2.886734 2.177065 2.964055 3.145776 4.249907 4.373372 4.812117 3.043896 0.000000 3.107866 4.561885 2.241755 3.420500 1.105196 3.304668 2.211215 4.561469 2.949225 4.952725 4.303762 2.466200 3.946682 0.000000 2.640402 4.331214 2.185535 2.919363 1.108928 3.004357 2.185346 4.297540 3.152001 4.853690 4.394473 3.079204 2.922367 1.789681 0.000000 5.352362 2.859287 4.273117 2.916405 4.586160 2.173233 3.452000 1.094622 3.952245 2.194250 3.458021 4.512367 3.325373 5.446460 5.101229 0.000000 5.506391 5.741963 4.316303 4.587682 2.954750 3.451214 2.184100 3.954128 1.096333 3.454980 2.185759 4.600134 5.058639 2.900953 3.325145 5.048496 0.000000 0.989424 3.998588 2.028521 3.307515 2.843247 4.381540 4.192687 5.750962 5.470136 6.736927 6.619156 2.381301 3.446756 3.044686 2.926432 6.200034 5.754820 0.000000 2.937720 0.990845 2.765741 2.004027 4.188539 3.307226 4.331993 3.993045 5.635884 5.376828 6.061752 2.869874 2.329812 4.969667 4.642875 3.752398 6.496627 3.737441 0.000000 7.069186 5.141896 5.772035 4.801275 5.423417 3.422728 3.915347 2.180723 3.450702 1.095876 2.178018 5.963124 5.246736 6.035657 5.930739 2.530347 4.353724 7.780471 6.102634 0.000000 7.118998 6.216892 5.780300 5.402982 4.821479 3.903256 3.427788 3.448760 2.179942 2.177956 1.096102 5.989357 5.885686 5.082413 5.260666 4.360586 2.513329 7.600423 7.147121 2.500787 0.000000 C9H10O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,10,9,8,5,7,6,3,4,1,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:21OOCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5s6;s6;s7;s8;s9s10;s3;s4;s5;s5;s8;s9;s1;s2;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 2.1706452 0.8525039 0.6310902 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= 3741 NPrTT= 19176 LenC2= 3590 LenP2D= 12977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 7.34D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -498.565700200707 -498.611047999464 -0.045347798756 -498.738175291207 -0.127127291744 -498.747857725630 -0.009682434423 -498.750888313112 -0.003030587482 -498.751444290033 -0.000555976921 -498.751450515685 -0.000006225653 -498.751451684649 -0.000001168964 -498.751450932280 0.000000752369 -498.751451039269 -0.000000106989 -498.751451037735 0.000000001534 -498.751451056406 -0.000000018671 -498.751451057049 -0.000000000643 -498.751451057080 -0.000000000031 -498.751451057096 -0.000000000015 -498.751451057 15 4.963140368396e+02 -2.347075120469e+03 7.606218495288e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387146. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.45D-15 1.52D-09 XBig12= 2.05D+02 7.54D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.45D-15 1.52D-09 XBig12= 4.33D+01 1.23D+00. 63 vectors produced by pass 2 Test12= 5.45D-15 1.52D-09 XBig12= 2.39D-01 6.99D-02. 63 vectors produced by pass 3 Test12= 5.45D-15 1.52D-09 XBig12= 3.83D-05 7.25D-04. 37 vectors produced by pass 4 Test12= 5.45D-15 1.52D-09 XBig12= 1.11D-08 1.13D-05. 3 vectors produced by pass 5 Test12= 5.45D-15 1.52D-09 XBig12= 1.62D-12 1.46D-07. 2 vectors produced by pass 6 Test12= 5.45D-15 1.52D-09 XBig12= 6.55D-16 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 294 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.782 2.110 106.020 -2.581 3.537 54.725 221.669 2.078 207.457 -9.608 8.933 88.390 (Enter /mnt/data/applications/G09/g09/l716.exe) PT671.100S 2018-01-25T22:36:23.000+01:00 -18.76946 -18.75780 -9.95584 -9.95245 -9.91210 -9.90647 -9.90591 -9.90466 -9.90421 -9.90296 -9.90108 -0.94080 -0.92308 -0.79148 -0.73342 -0.68212 -0.64414 -0.62471 -0.55259 -0.53038 -0.51545 -0.48208 -0.45817 -0.43443 -0.40869 -0.40249 -0.38135 -0.37122 -0.36500 -0.35852 -0.34738 -0.31304 -0.30953 -0.29661 -0.28794 -0.27172 -0.23180 -0.22561 -0.21818 -0.20828 -0.03778 -0.03342 0.02818 0.05537 0.09441 0.09746 0.10400 0.11780 0.12394 0.13464 0.14007 0.14707 0.15562 0.16674 0.17461 0.18830 0.20255 0.22117 0.23706 0.24879 0.25136 0.27010 0.27156 0.27962 0.29822 0.30983 0.32567 0.33838 0.35104 0.36174 0.36684 0.37460 0.38951 0.39893 0.40562 0.41787 0.42747 0.43415 0.43793 0.44142 0.46188 0.48842 0.50830 0.53661 0.56413 0.57446 0.58801 0.61546 0.63703 0.64288 0.68217 0.69950 0.71320 0.73723 0.76707 0.77048 0.84052 0.87231 0.90491 0.91848 0.92092 0.93484 0.97053 0.97676 1.00015 1.02241 1.07281 1.10390 1.11109 1.12535 1.16391 1.18659 1.23080 1.29210 1.34217 1.38686 1.46447 1.66617 1.75751 22.30590 22.51603 22.54704 22.58486 22.62698 22.65833 22.69110 22.69808 22.79569 41.48642 41.53692 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C H H H H H H H H H H -0.453153 -0.449327 -0.144153 -0.216872 -0.583957 0.297831 0.253649 -0.404890 -0.415970 -0.227011 -0.225379 0.231428 0.224325 0.220690 0.239953 0.264173 0.240212 0.344546 0.352738 0.226407 0.224762 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.108607 -0.096590 0.087275 0.007453 -0.123313 0.297831 0.253649 -0.140717 -0.175758 -0.000605 -0.000617 0.00000 -3.17964468e-01 -8.72667083e-01 -1.30493339e-01 1.29782480e+02 2.10960757e+00 1.06020011e+02 -2.58093438e+00 3.53671084e+00 5.47245050e+01 -5.7479 -0.0008 -0.0005 0.0004 0.9829 6.1959 78.3990 131.8192 192.7106 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 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