Gaussian 09 GINC-KIMIK2077 CBGUSER 000189043 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 138.124 0 1 AuxInfo=1/0/N:8,5,7,6,9,4,2,3,1/E:(7,8)/CRV:5.3,7.1,8.1,9.3/rA:18S3O1O1NCCCCC3HHHHHHHHH/rB:;;s1;;s4s5;s1s5;s1;s2s3s6;s5;s5;s6;s7;s7;s4;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28326.inp" -scrdir="/scratch/" chk=000189043.chk nprocshared=4 mem=3GB #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 000189043 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 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 1 2 3 4 4 5 5 5 5 6 6 7 7 8 8 8 4 7 8 9 9 6 15 6 7 10 11 9 12 13 14 16 17 18 1.7315 1.8126 1.7537 1.2491 1.2197 1.4821 1.0271 1.5416 1.5305 1.1037 1.1122 1.6163 1.1116 1.1229 1.0994 1.0953 1.1458 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 1 1 6 6 6 6 7 7 10 4 4 4 5 5 9 1 1 1 5 5 13 1 1 1 16 16 17 2 2 3 1 1 1 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 7 8 8 6 15 15 7 10 11 10 11 11 5 9 12 9 12 12 5 13 14 13 14 14 16 17 18 17 18 18 3 6 6 98.09 105.9311 106.6999 106.9523 112.8495 113.4886 107.0194 111.9085 109.3643 112.095 110.4767 105.994 108.5042 108.3051 110.9465 108.6018 112.6972 107.6713 103.7322 110.9065 111.1765 108.5576 113.7939 108.6064 112.899 111.8959 112.2742 105.8734 109.0127 104.3481 132.1214 113.3252 114.5086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 4 4 4 8 8 8 4 4 4 7 7 7 1 1 1 15 15 15 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 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 15 6 15 5 13 14 5 13 14 16 17 18 16 17 18 5 9 12 5 9 12 4 9 12 4 9 12 4 9 12 1 13 14 1 13 14 1 13 14 2 3 2 3 2 3 11.8189 -113.6737 -98.2051 136.3023 12.3171 -104.0461 135.0052 121.7129 5.3497 -115.599 171.2579 51.9329 -65.0189 67.4641 -51.8609 -168.8127 -32.8745 84.8374 -157.1936 92.2318 -150.0564 -32.0874 43.1441 -74.3785 166.4159 -80.0238 162.4536 43.2479 162.838 45.3154 -73.8903 -32.0527 85.9511 -152.9943 90.9997 -150.9965 -29.9419 -151.0292 -33.0254 88.0291 -64.6167 117.5178 53.0328 -124.8327 175.3442 -2.5213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 108 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= 2926 NPrTT= 14411 LenC2= 2845 LenP2D= 10121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 4.27D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00637 0.00936 0.01077 0.02163 0.02963 0.03212 0.04292 0.04820 0.05077 0.05915 0.05954 0.07050 0.07089 0.07708 0.08072 0.08164 0.08527 0.08824 0.09370 0.10740 0.11336 0.12611 0.13292 0.16024 0.16759 0.17874 0.19150 0.19752 0.21865 0.24748 0.25707 0.27834 0.28425 0.28887 0.30662 0.31633 0.32349 0.32527 0.33041 0.33788 0.33848 0.34291 0.35142 0.43139 0.48661 0.74476 0.88769 RFO step: Lambda=-2.57372862D-07. 1 2 0.00101019 0.00000097 0.00000095 0.00000052 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 3.52071 3.67424 3.57047 2.47058 2.42160 2.87542 1.97008 2.94334 2.90547 2.09290 2.08706 2.96832 2.09174 2.08025 2.07963 2.08214 2.10741 2.07754 1.62098 1.74184 1.80439 1.88990 1.81869 1.93336 1.87556 1.93294 1.92153 1.93407 1.90464 1.89506 1.87050 1.98538 1.84646 1.91935 1.94078 1.90072 1.79383 1.83853 1.84694 1.95076 2.00963 1.99914 1.86036 1.81578 1.83857 2.00944 1.94914 1.97279 2.26834 2.01709 1.99441 0.11369 -1.94519 -1.70347 2.52084 0.35907 -1.68587 2.47332 2.11811 0.07318 -2.05082 3.01086 0.87995 -1.19926 1.34650 -0.78441 -2.86362 -0.55987 1.56547 -2.63215 1.42430 -2.73354 -0.64798 0.87260 -1.29364 2.88280 -1.24214 2.87481 0.76807 2.94503 0.77880 -1.32795 -0.73846 1.22503 -2.73751 1.37557 -2.94412 -0.62348 -2.82172 -0.85823 1.46242 -0.89989 2.32060 1.19811 -1.86458 -2.95437 0.26613 0.00011 -0.00005 0.00009 0.00016 -0.00018 0.00003 0.00002 0.00004 0.00004 0.00003 -0.00001 0.00008 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00002 -0.00004 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 0.00002 0.00007 -0.00001 -0.00004 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00008 0.00008 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00007 0.00003 -0.00003 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00042 -0.00052 0.00031 0.00000 -0.00009 -0.00046 -0.00002 0.00008 0.00005 -0.00001 -0.00003 -0.00026 0.00010 -0.00001 0.00001 0.00007 0.00001 -0.00001 -0.00003 0.00007 -0.00050 0.00002 -0.00004 0.00003 -0.00001 -0.00028 0.00016 0.00010 -0.00002 0.00006 0.00006 -0.00044 0.00018 0.00066 -0.00030 -0.00019 0.00004 0.00004 0.00023 -0.00036 -0.00002 0.00012 -0.00015 -0.00038 0.00007 -0.00028 0.00005 0.00063 -0.00006 -0.00036 0.00041 -0.00032 -0.00035 0.00018 0.00016 0.00025 0.00062 0.00035 0.00027 0.00063 0.00037 -0.00044 0.00015 -0.00042 -0.00032 0.00027 -0.00030 0.00033 0.00092 0.00055 0.00031 0.00090 0.00053 -0.00015 -0.00005 -0.00005 -0.00009 0.00001 0.00000 -0.00009 0.00001 0.00000 -0.00010 -0.00019 -0.00039 -0.00039 -0.00047 -0.00068 -0.00028 -0.00036 -0.00056 -0.00241 -0.00237 -0.00216 -0.00212 -0.00223 -0.00220 0.00075 -0.00053 0.00019 0.00011 -0.00014 0.00009 0.00007 0.00001 0.00005 0.00006 -0.00001 0.00028 0.00000 0.00002 -0.00002 -0.00003 0.00003 -0.00003 -0.00002 -0.00030 0.00013 -0.00014 -0.00044 -0.00001 -0.00001 -0.00007 0.00017 0.00000 0.00006 -0.00014 0.00011 -0.00021 0.00008 0.00016 -0.00020 0.00005 0.00014 0.00007 0.00030 -0.00031 -0.00010 -0.00002 -0.00010 0.00033 0.00016 -0.00006 0.00001 -0.00028 0.00003 -0.00020 0.00019 -0.00048 -0.00018 -0.00058 -0.00027 0.00037 0.00062 0.00045 0.00007 0.00032 0.00015 -0.00109 -0.00113 -0.00104 -0.00101 -0.00106 -0.00097 0.00046 0.00060 0.00059 -0.00016 -0.00001 -0.00002 -0.00018 -0.00009 -0.00013 -0.00012 -0.00003 -0.00007 -0.00002 0.00007 0.00003 -0.00021 -0.00018 -0.00062 -0.00031 -0.00028 -0.00072 -0.00045 -0.00041 -0.00085 -0.00042 -0.00060 -0.00031 -0.00049 -0.00042 -0.00060 0.00117 -0.00105 0.00050 0.00011 -0.00023 -0.00037 0.00005 0.00009 0.00011 0.00005 -0.00004 0.00002 0.00010 0.00001 -0.00001 0.00004 0.00004 -0.00005 -0.00006 -0.00023 -0.00037 -0.00012 -0.00048 0.00002 -0.00003 -0.00035 0.00033 0.00010 0.00004 -0.00008 0.00016 -0.00066 0.00026 0.00082 -0.00050 -0.00014 0.00018 0.00011 0.00053 -0.00067 -0.00011 0.00010 -0.00025 -0.00006 0.00023 -0.00034 0.00007 0.00035 -0.00003 -0.00056 0.00060 -0.00080 -0.00052 -0.00039 -0.00011 0.00062 0.00124 0.00081 0.00033 0.00095 0.00052 -0.00152 -0.00098 -0.00145 -0.00133 -0.00079 -0.00127 0.00078 0.00152 0.00114 0.00015 0.00089 0.00051 -0.00032 -0.00013 -0.00018 -0.00022 -0.00003 -0.00007 -0.00011 0.00008 0.00004 -0.00032 -0.00037 -0.00101 -0.00070 -0.00075 -0.00140 -0.00072 -0.00077 -0.00142 -0.00283 -0.00297 -0.00247 -0.00261 -0.00266 -0.00280 3.52188 3.67320 3.57097 2.47069 2.42137 2.87505 1.97013 2.94343 2.90557 2.09296 2.08702 2.96834 2.09184 2.08026 2.07962 2.08217 2.10745 2.07750 1.62093 1.74161 1.80402 1.88979 1.81821 1.93338 1.87553 1.93259 1.92186 1.93416 1.90468 1.89498 1.87066 1.98473 1.84672 1.92017 1.94028 1.90058 1.79401 1.83864 1.84747 1.95009 2.00951 1.99924 1.86011 1.81572 1.83880 2.00910 1.94921 1.97314 2.26831 2.01653 1.99501 0.11289 -1.94571 -1.70386 2.52073 0.35969 -1.68463 2.47413 2.11844 0.07413 -2.05030 3.00934 0.87897 -1.20072 1.34516 -0.78521 -2.86489 -0.55909 1.56699 -2.63101 1.42445 -2.73266 -0.64746 0.87227 -1.29377 2.88262 -1.24235 2.87479 0.76799 2.94492 0.77888 -1.32792 -0.73877 1.22467 -2.73852 1.37487 -2.94488 -0.62488 -2.82244 -0.85900 1.46100 -0.90272 2.31763 1.19564 -1.86719 -2.95702 0.26333 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000038 0.004531 0.001010 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.409168e-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 1 2 3 4 4 5 5 5 5 6 6 7 7 8 8 8 4 7 8 9 9 6 15 6 7 10 11 9 12 13 14 16 17 18 1.8631 1.9443 1.8894 1.3074 1.2815 1.5216 1.0425 1.5576 1.5375 1.1075 1.1044 1.5708 1.1069 1.1008 1.1005 1.1018 1.1152 1.0994 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 7 1 1 6 6 6 6 7 7 10 4 4 4 5 5 9 1 1 1 5 5 13 1 1 1 16 16 17 2 2 3 1 1 1 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 7 8 8 6 15 15 7 10 11 10 11 11 5 9 12 9 12 12 5 13 14 13 14 14 16 17 18 17 18 18 3 6 6 92.8755 99.8004 103.3839 108.2835 104.2032 110.7735 107.4614 110.7495 110.0956 110.814 109.1279 108.579 107.1717 113.7541 105.7942 109.9706 111.1985 108.9035 102.7788 105.34 105.8217 111.7702 115.1433 114.5425 106.5906 104.0364 105.3425 115.1324 111.6775 113.0326 129.9664 115.5706 114.2715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 7 7 8 8 4 4 4 8 8 8 4 4 4 7 7 7 1 1 1 15 15 15 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 4 4 5 5 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 6 15 6 15 5 13 14 5 13 14 16 17 18 16 17 18 5 9 12 5 9 12 4 9 12 4 9 12 4 9 12 1 13 14 1 13 14 1 13 14 2 3 2 3 2 6.5139 -111.4513 -97.6015 144.4334 20.5729 -96.5932 141.7109 121.3588 4.1927 -117.5032 172.5095 50.4173 -68.7126 77.1486 -44.9436 -164.0735 -32.0783 89.6945 -150.8112 81.6066 -156.6205 -37.1263 49.9961 -74.1199 165.1724 -71.1692 164.7148 44.007 168.7377 44.6217 -76.086 -42.3104 70.1893 -156.8475 78.8145 -168.6859 -35.7227 -161.6726 -49.173 83.7902 -51.5601 132.9605 68.6469 -106.8325 -169.2727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.07479 0.00578 -0.03171 -0.12323 -0.12136 -0.06221 -0.00776 0.00668 0.01659 0.00457 0.00179 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 0.74102 1.22738 0.97733 1.00632 1.11454 0.72010 1.79995 1.79699 1.79974 0.20974 0.20930 0.20957 0.73400 0.70360 0.73187 0.49569 0.38077 0.47127 1.13234 0.85943 0.94919 0.83916 1.15924 1.16251 1.12530 0.34688 0.43658 0.39619 1.13242 0.85930 0.96619 0.82444 1.07032 1.15233 1.19868 0.22793 0.41496 0.43588 1.15955 0.83071 0.84887 0.84883 0.83953 1.21186 0.94888 0.17680 0.49903 0.18740 1.17430 0.81421 0.72726 0.61382 0.83762 0.90317 0.92469 0.07316 0.12541 0.22709 1.17444 0.81398 0.73632 0.62290 0.85069 0.86419 0.85260 0.12901 0.11581 0.18200 1.17430 0.81411 0.73003 0.75959 0.90939 0.87830 0.88637 0.18766 0.19572 0.16362 1.17412 0.81428 0.72725 0.81286 1.01150 0.80485 0.95343 0.25090 0.09592 0.20982 1.17448 0.81411 0.79725 0.14912 0.87880 0.80848 0.82243 0.07166 0.17153 0.15170 0.51466 0.24742 0.50265 0.21747 0.50475 0.21680 0.48385 0.15964 0.50892 0.19673 0.49236 0.17640 0.50085 0.23147 0.45621 0.14820 0.50010 0.21528 8.5564 4.3267 3.5097 10.2103 -64.4506 -57.5004 -60.1863 -7.7964 -5.4826 -3.2424 -3.7382 3.2120 0.5262 -7.7964 -5.4826 -3.2424 -36.3727 9.4522 34.6822 -13.7905 8.4263 5.6575 -21.6265 15.0638 7.6153 2.7472 -938.4214 -425.6409 -288.3308 -32.8506 -88.2183 -9.2346 -24.2704 -46.0537 -21.1368 -205.7941 -197.0783 -129.4201 -12.2844 -20.5876 -4.0449 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.124 AuxInfo=1/0/N:8,5,7,6,9,4,2,3,1/E:(7,8)/CRV:5.3,7.1,8.1,9.3/rA:18S3O1O1NCCCCC3HHHHHHHHH/rB:;;s1;;s4s5;s1s5;s1;s2s3s6;s5;s5;s6;s7;s7;s4;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.316590 0.000000 4.790824 2.345980 0.000000 1.863081 2.973153 3.587237 0.000000 2.732540 3.064243 3.378199 2.478034 0.000000 2.750466 2.439117 2.400888 1.521606 1.557551 0.000000 1.944326 2.943447 4.222887 2.759514 1.537508 2.495405 0.000000 1.889411 2.863875 4.925389 2.870419 3.987898 3.654040 3.008485 0.000000 3.559553 1.307375 1.281453 2.590004 2.562120 1.570769 3.110565 3.683894 0.000000 3.079029 4.122661 4.215495 2.823136 1.107518 2.207905 2.191043 4.672162 3.519113 0.000000 3.723847 3.234137 3.198392 3.441081 1.104425 2.197224 2.167147 4.737575 2.682111 1.796047 0.000000 3.653660 3.336561 2.476562 2.111249 2.213149 1.106901 3.463352 4.656107 2.195252 2.474570 2.662489 0.000000 2.474805 2.306023 3.969857 3.235309 2.197999 2.836613 1.100821 2.785275 2.853355 3.108830 2.462620 3.891039 0.000000 2.481582 3.994471 5.250788 3.625128 2.238935 3.469135 1.100491 3.672703 4.188749 2.478512 2.731112 4.330023 1.851831 0.000000 2.347563 3.991419 4.294678 1.042521 2.875646 2.127765 3.337703 3.674925 3.458437 2.814778 3.891561 2.288388 4.031969 4.006953 0.000000 2.443914 3.572112 5.783076 3.832208 4.560019 4.526666 3.293705 1.101820 4.533564 5.215736 5.238752 5.576331 2.976777 3.689393 4.570047 0.000000 2.415701 1.837091 4.024433 2.854008 3.712362 3.226760 2.943340 1.115192 2.835812 4.589649 4.274839 4.244994 2.433398 3.815454 3.833880 1.871197 0.000000 2.424403 3.530850 5.380727 3.052600 4.730603 4.132830 3.934148 1.099388 4.216962 5.317056 5.563279 4.997823 3.828383 4.598181 3.719276 1.821413 1.847075 0.000000 2.2324326 1.1226774 0.9784586 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= 115 115 115 115 115 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 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= 2926 NPrTT= 14411 LenC2= 2828 LenP2D= 9977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 4.21D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -798.131890466479 -796.234539741391 1.897350725088 -797.970193387553 -1.735653646161 -798.436116846180 -0.465923458627 -798.484366662489 -0.048249816308 -798.483462846667 0.000903815821 -798.489663872912 -0.006201026244 -798.491162465872 -0.001498592960 -798.491194200411 -0.000031734539 -798.491199474286 -0.000005273875 -798.491348357860 -0.000148883574 -798.491348472978 -0.000000115119 -798.491348523275 -0.000000050297 -798.491348569051 -0.000000045776 -798.491348591539 -0.000000022488 -798.491348592055 -0.000000000516 -798.491348592110 -0.000000000055 -798.491348592122 -0.000000000011 -798.491348592120 0.000000000002 -798.491348592 19 7.963988325022e+02 -3.055856024306e+03 8.743710413812e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24057652. IVT= 60346 IEndB= 60346 NGot= 402653184 MDV= 379564548 LenX= 379564548 LenY= 379550651 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.36633440e+00 1.70226789e+00 1.38082037e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.048308340 0.011447214 0.032745791 0.047177607 -0.027396864 -0.048333646 -0.081851694 -0.018593799 0.002189728 -0.022949996 0.001454355 0.012130117 -0.011668134 0.014046626 -0.002634056 -0.025517347 -0.006217994 -0.015995677 -0.007693191 0.017511197 -0.047400765 -0.015658749 -0.065922843 -0.034927436 0.016584345 0.047466121 0.042587831 0.003515321 0.001164903 0.004123147 0.004238623 -0.003350631 0.002949646 0.006989452 -0.003664662 0.001082540 0.002265443 -0.001035754 0.016289036 0.003590659 0.000090382 0.007937636 0.008337078 0.001144860 0.004295068 0.008217673 0.007852277 0.002313225 0.010931011 0.017487923 0.012159379 0.005183559 0.006516688 0.008488436 0.081851694 0.024360326 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -798.524938685430 -798.524961406832 -0.000022721401 -798.524954464028 0.000006942804 -798.524961731531 -0.000007267504 -798.524962064485 -0.000000332954 -798.524962093384 -0.000000028899 -798.524962094675 -0.000000001292 -798.524962094692 -0.000000000016 -798.524962094695 -0.000000000003 -798.524962094695 0.000000000000 -798.524962095 10 7.955985458836e+02 -3.013646574971e+03 8.538039776435e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24055731. IVT= 60346 IEndB= 60346 NGot= 402653184 MDV= 379564548 LenX= 379564548 LenY= 379550651 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= 6786 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 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 -88.219744 -18.682316 -18.681936 -14.068663 -9.979428 -9.959588 -9.953636 -9.948532 -9.944904 -7.818137 -5.838742 -5.836840 -5.830522 -0.910838 -0.886639 -0.826905 -0.775056 -0.745048 -0.662324 -0.597229 -0.576629 -0.493426 -0.477370 -0.452130 -0.435573 -0.424027 -0.412149 -0.391475 -0.371547 -0.367000 -0.362544 -0.335593 -0.324232 -0.300698 -0.293761 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-0.52333 -1.88853 0.79363 -0.27231 0.37348 0.15098 0.60033 -0.18643 0.08658 0.05583 0.20827 0.08870 0.04629 0.00917 0.07053 -0.00477 -0.02532 -0.09362 -0.15229 -0.04170 0.00475 0.00391 0.01505 0.00982 0.00022 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 0.74113 1.22721 0.97961 1.00531 1.11059 0.81859 1.79758 1.79631 1.79830 0.21076 0.21034 0.21059 0.69057 0.68157 0.70050 0.53622 0.46333 0.53829 1.13246 0.85934 0.95496 0.86915 1.15213 1.11083 1.13166 0.37917 0.40782 0.42482 1.13254 0.85919 0.97130 0.86024 1.03331 1.13928 1.19423 0.24285 0.43882 0.44953 1.15994 0.83030 0.87592 0.89335 0.76366 1.17922 0.93003 0.18195 0.46057 0.18568 1.17432 0.81421 0.72906 0.62768 0.84251 0.89338 0.92114 0.08936 0.10342 0.23091 1.17452 0.81394 0.74557 0.61672 0.83483 0.85994 0.85636 0.09227 0.12405 0.15873 1.17446 0.81404 0.73675 0.76120 0.88496 0.87908 0.83816 0.17978 0.23354 0.14843 1.17435 0.81414 0.73888 0.83859 1.01481 0.72750 0.93362 0.23133 0.10063 0.19838 1.17461 0.81412 0.79815 0.20000 0.85544 0.79041 0.80354 0.05373 0.17025 0.16411 0.51229 0.25030 0.50336 0.21101 0.50580 0.21942 0.49482 0.14543 0.50874 0.20321 0.49483 0.19896 0.50324 0.24764 0.46792 0.13817 0.50291 0.22098 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O N C C C C C H H H H H H H H H 0.483193 -0.422351 -0.321295 -0.460613 -0.425995 -0.276922 -0.650415 -0.772220 0.175635 0.237407 0.285636 0.274784 0.359750 0.288052 0.306210 0.249123 0.393911 0.276109 0.00000 3.56948541e+00 1.81350310e+00 1.51938652e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.0727 4.6095 3.8619 10.8847 -64.9758 -58.1365 -61.7090 -6.2526 -7.3960 -3.7258 -3.3687 3.4706 -0.1019 -6.2526 -7.3960 -3.7258 -24.9450 12.7908 37.1137 -15.0887 1.6303 13.1907 -18.9959 16.2096 10.7491 2.2865 -1044.3958 -436.0767 -316.1756 -13.8467 -122.7385 8.3792 -31.0581 -71.0125 -23.1097 -215.8315 -223.6299 -134.8002 -15.2165 -25.6420 -0.6210 0 -798.5249621 4.621E-9 8.379E-5 -2.5045534,2.5802839,-0.0757305,-4.6486715,-5.4987167,-2.7700613 C01 [X(C5H9N1O2S1)] 3.5694854 1.8135031 1.5193865 @ 0.000076102 0.000140131 -0.000030062 0.000137090 -0.000044629 -0.000093397 0.000182650 -0.000022381 -0.000021486 -0.000123225 -0.000071071 0.000001310 -0.000019393 -0.000001972 -0.000035611 0.000077727 0.000035509 -0.000019067 0.000116085 -0.000037816 0.000064749 0.000024606 -0.000113991 -0.000017150 -0.000454859 0.000013827 0.000117014 -0.000010761 0.000018361 0.000025083 0.000019073 0.000026072 0.000012353 -0.000004357 0.000014784 -0.000019522 -0.000027661 -0.000001969 0.000012756 -0.000016295 0.000007726 -0.000010550 0.000019021 0.000009360 0.000013176 -0.000000827 0.000024453 -0.000005711 0.000008695 0.000002168 0.000007455 -0.000003671 0.000001439 -0.000001341 138.124 AuxInfo=1/0/N:8,5,7,6,9,4,2,3,1/E:(7,8)/CRV:5.3,7.1,8.1,9.3/rA:18S3O1O1NCCCCC3HHHHHHHHH/rB:;;s1;;s4s5;s1s5;s1;s2s3s6;s5;s5;s6;s7;s7;s4;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000189043 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H9NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.124 0 1 AuxInfo=1/0/N:8,5,7,6,9,4,2,3,1/E:(7,8)/CRV:5.3,7.1,8.1,9.3/rA:18S3O1O1NCCCCC3HHHHHHHHH/rB:;;s1;;s4s5;s1s5;s1;s2s3s6;s5;s5;s6;s7;s7;s4;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29036.inp" -scrdir="/scratch/" chk=000189043-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 000189043 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 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| 0.000453 0.000159 0.061398 0.016091 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.277499e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 565.7190898631 116 264 116 39 39 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 0 138.124 AuxInfo=1/0/N:8,5,7,6,9,4,2,3,1/E:(7,8)/CRV:5.3,7.1,8.1,9.3/rA:18S3O1O1NCCCCC3HHHHHHHHH/rB:;;s1;;s4s5;s1s5;s1;s2s3s6;s5;s5;s6;s7;s7;s4;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.316591 0.000000 4.790823 2.345980 0.000000 1.863081 2.973154 3.587237 0.000000 2.732540 3.064243 3.378198 2.478034 0.000000 2.750466 2.439117 2.400887 1.521606 1.557550 0.000000 1.944326 2.943446 4.222886 2.759514 1.537508 2.495405 0.000000 1.889412 2.863875 4.925389 2.870419 3.987898 3.654040 3.008485 0.000000 3.559553 1.307375 1.281453 2.590004 2.562120 1.570769 3.110565 3.683894 0.000000 3.079028 4.122661 4.215495 2.823136 1.107518 2.207905 2.191043 4.672161 3.519113 0.000000 3.723847 3.234137 3.198392 3.441082 1.104426 2.197225 2.167147 4.737575 2.682111 1.796047 0.000000 3.653659 3.336561 2.476562 2.111248 2.213149 1.106901 3.463352 4.656107 2.195252 2.474569 2.662489 0.000000 2.474806 2.306023 3.969857 3.235310 2.197999 2.836612 1.100821 2.785276 2.853355 3.108829 2.462620 3.891038 0.000000 2.481581 3.994471 5.250788 3.625129 2.238936 3.469136 1.100492 3.672703 4.188749 2.478513 2.731112 4.330023 1.851831 0.000000 2.347563 3.991419 4.294677 1.042520 2.875646 2.127764 3.337702 3.674924 3.458437 2.814777 3.891561 2.288387 4.031969 4.006953 0.000000 2.443914 3.572113 5.783076 3.832208 4.560019 4.526666 3.293704 1.101820 4.533565 5.215735 5.238753 5.576331 2.976777 3.689392 4.570046 0.000000 2.415701 1.837092 4.024432 2.854007 3.712362 3.226759 2.943339 1.115192 2.835812 4.589649 4.274839 4.244994 2.433399 3.815454 3.833879 1.871198 0.000000 2.424404 3.530851 5.380727 3.052601 4.730603 4.132830 3.934148 1.099388 4.216962 5.317056 5.563279 4.997823 3.828384 4.598181 3.719276 1.821414 1.847075 0.000000 C5H9NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.124 AuxInfo=1/0/N:8,5,7,6,9,4,2,3,1/E:(7,8)/CRV:5.3,7.1,8.1,9.3/rA:18S3O1O1NCCCCC3HHHHHHHHH/rB:;;s1;;s4s5;s1s5;s1;s2s3s6;s5;s5;s6;s7;s7;s4;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 2.2324327 1.1226773 0.9784586 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= 2926 NPrTT= 14411 LenC2= 2828 LenP2D= 9977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 4.21D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -798.123874547245 -796.198087192144 1.925787355102 -797.861118847699 -1.663031655555 -797.096947622323 0.764171225376 -798.501850157079 -1.404902534756 -798.479577572240 0.022272584839 -798.510036647877 -0.030459075638 -798.524198379389 -0.014161731511 -798.524892170909 -0.000693791520 -798.524955783070 -0.000063612161 -798.524959737142 -0.000003954072 -798.524960298541 -0.000000561399 -798.524951176185 0.000009122356 -798.524951269120 -0.000000092935 -798.524951133501 0.000000135619 -798.524951337744 -0.000000204242 -798.524951366211 -0.000000028467 -798.524951367176 -0.000000000965 -798.524951367218 -0.000000000043 -798.524951367220 -0.000000000002 -798.524951367226 -0.000000000006 -798.524951367 21 7.955986488243e+02 -3.013646584344e+03 8.538038942892e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24055923. IVT= 60538 IEndB= 60538 NGot= 402653184 MDV= 379564356 LenX= 379564356 LenY= 379550459 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= 6786 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= 402652884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24049666. 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= 6786 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= 5.27D-15 1.75D-09 XBig12= 7.73D+02 2.45D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.27D-15 1.75D-09 XBig12= 2.32D+02 4.57D+00. 54 vectors produced by pass 2 Test12= 5.27D-15 1.75D-09 XBig12= 1.12D+00 1.76D-01. 54 vectors produced by pass 3 Test12= 5.27D-15 1.75D-09 XBig12= 8.85D-04 3.02D-03. 34 vectors produced by pass 4 Test12= 5.27D-15 1.75D-09 XBig12= 6.48D-08 3.47D-05. 5 vectors produced by pass 5 Test12= 5.27D-15 1.75D-09 XBig12= 4.69D-12 2.78D-07. 1 vectors produced by pass 6 Test12= 5.27D-15 1.75D-09 XBig12= 6.44D-16 4.11D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 256 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.817 -5.240 82.720 2.955 -1.515 73.476 296.275 -8.534 145.717 11.140 -9.641 142.571 (Enter /mnt/data/applications/G09/g09/l716.exe) PT439S 2017-10-24T20:13:45.000+02:00 -88.21975 -18.68229 -18.68194 -14.06866 -9.97943 -9.95959 -9.95364 -9.94853 -9.94491 -7.81814 -5.83875 -5.83684 -5.83052 -0.91084 -0.88664 -0.82690 -0.77506 -0.74505 -0.66233 -0.59723 -0.57663 -0.49342 -0.47738 -0.45213 -0.43558 -0.42403 -0.41215 -0.39148 -0.37155 -0.36700 -0.36255 -0.33560 -0.32423 -0.30070 -0.29376 -0.25481 -0.17620 -0.16023 -0.15183 -0.10892 -0.05876 -0.04964 0.01897 0.03570 0.06152 0.09138 0.10581 0.11063 0.11457 0.13039 0.14491 0.15186 0.17581 0.18122 0.18447 0.20274 0.22671 0.23006 0.24550 0.25757 0.28131 0.30109 0.31509 0.32212 0.34745 0.37447 0.37968 0.40708 0.41480 0.42624 0.43752 0.45409 0.47265 0.51083 0.54718 0.56215 0.57800 0.60200 0.66378 0.69363 0.72181 0.77655 0.80274 0.83585 0.85588 0.87497 0.89105 0.91847 0.93512 0.94875 0.98994 1.00152 1.07096 1.08830 1.11748 1.12716 1.15427 1.18842 1.23207 1.27643 1.39408 1.67813 1.75057 5.04297 5.07189 5.10842 7.39569 22.41462 22.50786 22.52441 22.57840 22.60794 31.40526 41.57448 41.63036 191.64723 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O N C C C C C H H H H H H H H H 0.483027 -0.422357 -0.321284 -0.460491 -0.426386 -0.277037 -0.649883 -0.772129 0.175601 0.237486 0.285691 0.274870 0.359607 0.288001 0.306193 0.249113 0.393880 0.276097 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S O O N C C C C C 0.483027 -0.422357 -0.321284 -0.154298 0.096791 -0.002167 -0.002274 0.146961 0.175601 0.00000 -3.74476853e+00 -2.07604876e+00 7.09095016e-02 1.17816916e+02 -5.23994120e+00 8.27204840e+01 2.95532670e+00 -1.51492809e+00 7.34764428e+01 -21.3874 -10.4862 -0.0022 -0.0021 0.0018 14.1511 41.1652 138.6539 172.3962 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 41.1635 138.6048 172.3859 188.8152 225.1417 250.8181 287.1655 311.6971 361.6710 418.1894 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