Gaussian 09 GINC-KIMIK2031 CBGUSER 000143322 EM64L-G09RevD.01 2-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 84.0998 0 1 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.2,2.2,3.1,4.2,5.1/rA:5S1N2N1C2C2/rB:;;s1s2;s2s3;/rC:;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23959.inp" -scrdir="/scratch/" chk=000143322.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 000143322 1 2 3 4 5 32 14 14 12 12 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 0 2 2 0 0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 1 2 2 3 4 4 5 5 1.5426 1.2197 1.3469 1.1611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 4 2 5 144.607 estimate|D2E/DX2 A2 A3 A4 A5 1 2 1 2 4 5 4 5 2 3 2 3 3 1 3 1 -1 -1 -2 -2 191.4469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 183.9554 179.9815 180.0288 3.00e-01 1.00e-07 1.00e-06 20 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 5 5 5 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= 595 NPrTT= 3030 LenC2= 562 LenP2D= 2194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 3.40D-03 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.03276 0.04077 0.04852 0.08874 0.14055 0.42729 0.57683 0.99455 1.24330 RFO step: Lambda=-1.47819966D-07 EMin= 3.27585077D-02 1 2 0.00013196 0.00000000 0.00071668 0.00071667 R1 R2 R3 R4 A1 A2 A3 A4 A5 3.04051 2.30103 2.45100 2.27579 3.13929 3.14242 3.14162 3.14167 3.14160 -0.00021 0.00025 0.00010 0.00015 0.00008 -0.00003 0.00003 0.00000 0.00000 -0.00043 0.00006 0.00002 -0.00010 0.00170 0.00000 0.00036 0.00000 0.00000 -0.00005 0.00017 0.00012 0.00019 0.00054 -0.00061 -0.00035 0.00000 0.00000 -0.00005 0.00002 0.00001 0.00001 0.00022 -0.00006 0.00000 0.00000 0.00000 3.04046 2.30105 2.45102 2.27580 3.13951 3.14236 3.14162 3.14167 3.14160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000245 0.000128 0.000297 0.000132 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.765925e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 1 2 2 3 4 4 5 5 1.609 1.2177 1.297 1.2043 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002 A1 4 2 5 179.868 -DE/DX|=|0.0001 A2 A3 A4 1 2 1 4 5 4 2 3 2 3 1 3 -1 -1 -2 180.0472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0016 180.0043 1 0 0 0 0 0 84.0998 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.2,2.2,3.1,4.2,5.1/rA:5S1N2N1C2C2/rB:;;s1s2;s2s3;/rC:;;;;; 0.000000 2.748647 0.000000 5.108454 2.506485 0.000000 1.542562 1.219666 3.586768 0.000000 3.980582 1.346870 1.161101 2.445393 0.000000 128.7299258 1.5857127 1.5664173 -7.74511 -5.76727 -5.75935 -5.75816 -0.95561 -0.87925 -0.80264 -0.68437 -0.44542 -0.44251 -0.43851 -0.34882 -0.34751 -0.32919 -0.27737 -0.26877 -0.11265 -0.09717 0.00472 0.01395 0.03883 0.09150 0.19679 0.20783 0.21190 0.24393 0.29813 0.31533 0.33779 0.40512 0.44757 0.51090 0.51210 0.55332 0.56493 0.61684 0.64021 0.67179 0.72164 0.82129 0.91602 0.96575 1.21703 1.27574 5.04535 5.04688 5.15564 7.32086 22.34665 22.41541 31.38826 31.46241 191.55708 1 2 3 4 5 6 7 8 9 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0.05103 0.01306 -0.00001 0.07912 0.02617 -0.00001 -0.05826 0.03176 -0.12522 0.00358 0.00002 0.01847 -0.00002 -0.05551 0.00000 0.03008 0.09765 0.02703 0.01627 0.17327 0.02633 -0.00222 -0.00051 0.00000 0.00136 -0.00544 0.53306 1.85672 -0.01565 -0.03637 -0.00558 -0.00014 0.00029 -0.00085 -0.00020 0.01846 -0.00187 0.00010 -0.00008 0.00000 0.19779 0.29734 -0.04396 0.20064 -0.04149 -0.00001 -0.01144 -0.00010 -0.09494 -0.21776 -0.03514 0.00000 0.11755 0.00002 0.13687 0.07072 0.00002 -0.00480 -0.21481 -0.01087 0.00004 -0.32076 -0.17480 0.00007 0.24386 -0.33585 0.91354 -0.05182 -0.00015 -0.09347 0.00015 0.50880 0.00007 -0.38025 -0.76090 -0.38464 -0.22020 -1.48968 -0.31262 -0.14321 0.00974 0.00001 -0.02026 0.14938 -0.11674 -0.44524 -0.01201 0.02266 0.03022 0.00071 0.00249 0.00750 0.00110 -0.01337 0.01003 0.00182 -0.00107 0.00000 -0.05819 0.10330 -0.03494 0.30930 -0.05831 0.00003 -0.02189 -0.00003 -0.01539 -0.19193 0.04724 -0.00002 0.26650 0.00017 0.15712 1.17563 -0.00011 1.60950 -1.31603 -0.91463 0.00059 -1.26105 0.41445 0.00011 -1.30216 2.18598 1.67846 0.38272 -0.00037 0.39247 -0.00001 -0.78822 -0.00017 3.75259 0.04804 -0.43936 6.01971 5.18716 -1.14103 -3.32658 0.02698 -0.00002 -0.16818 -0.76425 0.06938 0.54088 -0.19396 -0.37547 -0.15142 0.00000 -0.00001 -0.00125 -0.00013 0.00010 -0.00003 -0.00018 0.00007 0.00000 -0.08673 0.26610 0.15198 -0.31583 0.07877 -0.00002 -0.04186 0.00000 0.08982 -0.25999 0.02436 -0.00001 -0.18344 -0.00002 -0.00996 -0.22132 -0.00009 -0.07016 0.10476 0.07441 -0.00002 0.32929 -0.04803 0.00005 -0.18109 0.40551 0.30458 0.09890 -0.00009 -0.06077 -0.00002 -0.37418 0.00002 0.25358 0.48377 0.71140 0.34252 -0.91699 0.34877 -0.14320 -0.00265 0.00000 0.02106 0.00380 -0.00356 -0.02090 0.00918 0.03189 0.00044 0.00000 -0.00003 0.00029 0.00006 -0.00002 0.00001 0.00006 0.00005 0.00000 0.01807 -0.05660 -0.03921 0.11233 0.16331 -0.00005 -0.21687 0.00018 0.40174 -0.05100 -0.18063 0.00002 -0.13248 0.00005 0.60539 -0.16101 -0.00008 0.09098 -0.31621 -0.09745 0.00006 0.50498 -0.35057 0.00011 0.31070 0.08852 0.00476 0.08564 -0.00009 -0.21705 0.00000 0.07617 -0.00004 0.14689 -0.13244 -0.32053 0.03754 0.31051 -0.05721 0.03792 -0.00566 0.00000 -0.00369 -0.00010 0.00055 0.01103 0.00115 -0.00712 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00001 0.00002 0.00000 0.00001 0.00004 0.28241 -0.00003 0.43470 -0.00021 -0.00007 -0.00002 -0.14880 -0.00004 -0.25980 0.00000 -0.00021 0.60806 0.00027 -0.00004 -0.00029 -0.58871 -0.00003 -0.00009 -0.56773 0.00007 0.00009 0.00008 0.00006 0.05288 0.00000 -0.23077 0.00002 0.03263 0.00006 -0.00003 -0.00003 0.00009 -0.00003 -0.00003 -0.00004 0.00000 -0.00852 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00050 -0.00178 0.00400 -0.00268 0.00601 -0.00714 -0.00060 0.00028 0.00000 0.02183 -0.02342 0.02352 -0.09525 0.01652 -0.00001 -0.01369 0.00002 0.03686 0.17373 -0.04424 0.00004 -0.02496 -0.00004 0.27630 -0.03766 -0.00023 0.75066 0.90482 2.80735 -0.00154 0.58781 -0.96598 0.00001 -1.35190 -1.18712 -1.34171 -0.26623 0.00041 -0.07317 -0.00016 0.23156 -0.00008 -1.47933 -0.80368 -0.20818 -1.93800 -2.95120 0.80632 -2.45410 -0.00622 0.00002 0.02794 0.52027 0.03750 -0.28421 0.05115 -0.29935 0.10597 0.00004 0.00033 -0.00071 0.00007 -0.00115 0.00066 0.00038 -0.00037 0.00000 -0.02935 0.00106 -0.00018 0.06874 0.03178 -0.00001 -0.05327 0.00005 0.11343 -0.06366 -0.05416 0.00000 -0.06904 0.00002 0.36163 -0.28930 -0.00016 0.02306 0.37238 -0.76600 0.00040 -0.92189 1.25646 -0.00024 -0.23372 0.09899 0.38160 0.02835 -0.00005 0.50172 -0.00010 -1.47205 -0.00008 0.15516 -0.86367 -0.69391 1.20277 0.77112 -0.44022 0.42788 0.02847 0.00000 -0.03540 -0.05110 -0.00048 0.05159 -0.03047 0.05802 -0.00961 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.06562 -0.00001 0.11487 -0.00005 -0.00001 0.00000 -0.06648 -0.00002 -0.14738 -0.00002 -0.00019 0.62168 0.00042 -0.00003 0.00032 0.85171 -0.00011 0.00021 1.06897 -0.00013 0.00000 0.00004 -0.00011 -0.12087 0.00008 0.57532 -0.00005 -1.60283 0.00007 0.00017 -0.00002 0.00035 0.00023 -0.00013 -0.00023 0.00000 0.01133 -0.00002 -0.00003 0.00000 0.00002 -0.00002 -0.00002 -0.00001 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 0.74107 1.22731 0.97787 1.00830 1.10103 0.82609 1.79223 1.80124 1.80327 0.21324 0.21013 0.20975 0.60586 0.73795 0.76527 0.22446 0.69845 0.74877 1.15915 0.83117 0.85046 0.52661 0.96180 1.06797 1.07365 -0.27050 0.30379 0.30869 1.16042 0.82958 0.95380 0.74156 1.04253 0.84667 0.83307 0.14990 0.20873 0.21382 1.17451 0.81419 0.81488 0.55484 0.99755 0.78458 0.80067 0.02146 0.23609 0.20154 1.17434 0.81441 0.76205 0.22865 0.90944 0.85113 0.85429 0.13189 0.20109 0.18720 -2.8449 0.2131 -0.0001 2.8529 -41.6280 -34.3827 -33.9545 1.2081 0.0000 0.0000 -4.9730 2.2724 2.7006 1.2081 0.0000 0.0000 23.3528 4.1052 0.0014 18.6176 5.8620 -0.0007 19.5877 1.4607 0.0004 -0.0001 -914.2413 -46.3004 -35.9619 5.0396 -0.0041 -7.2549 -0.0005 -0.0059 -0.0005 -153.5209 -152.3671 -13.6943 0.0005 -0.0019 -2.5659 0 0 0 0 0 84.0998 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.2,2.2,3.1,4.2,5.1/rA:5S1N2N1C2C2/rB:;;s1s2;s2s3;/rC:;;;;; 0.000000 2.826620 0.000000 5.327928 2.501310 0.000000 1.608969 1.217651 3.718959 0.000000 4.123632 1.297014 1.204296 2.514663 0.000000 8303471.7406758 1.4614481 1.4614478 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= 56 56 56 56 56 MxSgAt= 5 MxSgA2= 5. 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 5 5 5 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 5 5 5 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 5 5 5 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 5 5 5 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 5 5 5 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 5 5 5 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 5 5 5 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 5 5 5 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 5 5 5 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 5 5 5 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 5 5 5 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 5 5 5 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 5 5 5 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= 595 NPrTT= 3030 LenC2= 557 LenP2D= 2180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 1.88D-03 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 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= 56 56 56 56 56 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 0 1 -583.311674480190 -583.139920818268 0.171753661922 -583.383934872120 -0.244014053851 -583.381745208261 0.002189663858 -583.403418176737 -0.021672968476 -583.403699880447 -0.000281703711 -583.403767622194 -0.000067741747 -583.403835267858 -0.000067645664 -583.403835909710 -0.000000641852 -583.403883690791 -0.000047781081 -583.403883675723 0.000000015069 -583.403883564840 0.000000110882 -583.403883713059 -0.000000148219 -583.403883713665 -0.000000000607 -583.403883713779 -0.000000000114 -583.403883713779 0.000000000000 -583.403883713781 -0.000000000002 -583.403883714 17 5.818265020989e+02 -1.692091078119e+03 3.698034649949e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2371456. IVT= 29348 IEndB= 29348 NGot= 939524096 MDV= 938030133 LenX= 938030133 LenY= 938026328 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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.11928707e+00 8.38283571e-02 -4.95627008e-05 1 2 3 4 5 16 7 7 6 6 -0.060551366 -0.011836067 -0.000000014 0.054347790 -0.013382835 -0.000004242 0.083908007 -0.019069367 0.000000240 0.026239417 0.013078381 -0.000004083 -0.103943849 0.031209889 0.000008099 0.103943849 0.042411845 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -583.417659919454 -583.417971966303 -0.000312046848 -583.417950318118 0.000021648185 -583.417979162741 -0.000028844623 -583.417979429120 -0.000000266380 -583.417980287275 -0.000000858155 -583.417984303568 -0.000004016293 -583.417984258338 0.000000045230 -583.417984171121 0.000000087217 -583.417984321619 -0.000000150498 -583.417984322676 -0.000000001057 -583.417984322974 -0.000000000298 -583.417984322987 -0.000000000013 -583.417984322988 0.000000000000 -583.417984323 14 5.815235760988e+02 -1.685220407186e+03 3.665318647058e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2371456. IVT= 29348 IEndB= 29348 NGot= 939524096 MDV= 938030133 LenX= 938030133 LenY= 938026328 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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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0.00000 0.00000 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 0.74111 1.22726 0.97847 1.00798 1.10934 0.82089 1.78897 1.80271 1.80271 0.21338 0.21013 0.21013 0.56868 0.75256 0.75256 0.23544 0.75994 0.75997 1.15890 0.83146 0.83499 0.43869 1.00663 1.08497 1.08497 -0.44592 0.31770 0.31773 1.16052 0.82953 0.95899 0.78363 1.02319 0.82628 0.82627 0.16486 0.22576 0.22576 1.17451 0.81436 0.80383 0.66335 0.99184 0.77861 0.77860 0.11596 0.20341 0.20342 1.17429 0.81460 0.76236 0.18912 0.91940 0.84927 0.84926 0.13945 0.18860 0.18861 Mulliken charges: 1 1 2 3 4 5 S N N C C 0.257766 0.369876 -0.024796 -0.527889 -0.074957 0.00000 -9.97208225e-01 7.50545860e-03 -1.04944801e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5347 0.0191 0.0000 2.5347 -43.2152 -34.1871 -34.1866 0.0673 -0.0001 0.0000 -6.0189 3.0092 3.0097 0.0673 -0.0001 0.0000 24.7496 -0.4128 0.0007 20.7503 0.1405 -0.0002 20.7524 -0.1376 0.0002 0.0000 -999.2320 -36.6378 -36.5943 3.4906 -0.0053 3.1634 0.0000 -0.0049 0.0000 -166.1172 -166.1073 -12.2054 0.0000 -0.0016 1.0544 0 -583.4179843 7.736E-9 1.434E-4 -4.4749034,2.2372638,2.2376396,0.0500523,-0.0000704,0.0000005 C01 [X(C2N2S1)] -0.9972082 0.0075055 -0.0000105 @ 0.000211274 -0.000011371 -0.000000004 0.000142214 -0.000072916 -0.000000008 0.000151969 0.000012365 0.000000004 -0.000456217 0.000065389 0.000000009 -0.000049240 0.000006533 0.000000000 84.0998 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.2,2.2,3.1,4.2,5.1/rA:5S1N2N1C2C2/rB:;;s1s2;s2s3;/rC:;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000143322 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 9 C1[X(C2N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 84.0998 0 1 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.2,2.2,3.1,4.2,5.1/rA:5S1N2N1C2C2/rB:;;s1s2;s2s3;/rC:;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26537.inp" -scrdir="/scratch/" chk=000143322-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 000143322 1 2 3 4 5 32 14 14 12 12 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 0 2 2 0 0 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| 0.000457 0.000144 0.002921 0.000981 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.159638e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 153.7469665801 58 132 58 21 21 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 5 5 5 1.00e+00 60 F 0 0 0 0 0 84.0998 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.2,2.2,3.1,4.2,5.1/rA:5S1N2N1C2C2/rB:;;s1s2;s2s3;/rC:;;;;; 0.000000 2.826620 0.000000 5.327928 2.501310 0.000000 1.608970 1.217651 3.718959 0.000000 4.123633 1.297014 1.204296 2.514663 0.000000 C2N2S C1 1 C1 1 C1 1 0 0 0 0 0 84.0998 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.2,2.2,3.1,4.2,5.1/rA:5S1N2N1C2C2/rB:;;s1s2;s2s3;/rC:;;;;; 8301376.1274896 1.4614478 1.4614475 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= 595 NPrTT= 3030 LenC2= 557 LenP2D= 2180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 1.88D-03 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 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= 56 56 56 56 56 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 0 1 -583.329261613836 -583.128061660901 0.201199952935 -583.226670310446 -0.098608649545 -583.410664428190 -0.183994117745 -583.412860181065 -0.002195752875 -583.416980839787 -0.004120658721 -583.417627880538 -0.000647040751 -583.417977601126 -0.000349720588 -583.417980263528 -0.000002662402 -583.417984268013 -0.000004004485 -583.417984255146 0.000000012867 -583.417984135337 0.000000119809 -583.417984283836 -0.000000148499 -583.417984284782 -0.000000000946 -583.417984284836 -0.000000000055 -583.417984284844 -0.000000000008 -583.417984284847 -0.000000000003 -583.417984285 17 5.815235754783e+02 -1.685220376993e+03 3.665318506495e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2371548. IVT= 29440 IEndB= 29440 NGot= 939524096 MDV= 938030041 LenX= 938030041 LenY= 938026236 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= 1711 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= 5. Will process 6 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111 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= 939523984 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2342233. 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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 15 vectors produced by pass 0 Test12= 4.32D-15 5.56D-09 XBig12= 6.35D+02 1.75D+01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 4.32D-15 5.56D-09 XBig12= 2.90D+02 4.79D+00. 15 vectors produced by pass 2 Test12= 4.32D-15 5.56D-09 XBig12= 2.77D+00 6.13D-01. 15 vectors produced by pass 3 Test12= 4.32D-15 5.56D-09 XBig12= 6.35D-03 3.64D-02. 13 vectors produced by pass 4 Test12= 4.32D-15 5.56D-09 XBig12= 8.06D-06 8.14D-04. 7 vectors produced by pass 5 Test12= 4.32D-15 5.56D-09 XBig12= 2.19D-09 1.28D-05. 3 vectors produced by pass 6 Test12= 4.32D-15 5.56D-09 XBig12= 2.34D-13 1.08D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 83 with 15 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 53.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 18.187 0.000 18.187 0.001 0.033 124.858 23.592 0.000 23.592 0.004 0.143 419.132 (Enter /mnt/data/applications/G09/g09/l716.exe) PT33.100S Mon Oct 2 22:25:44 2017 -88.13915 -14.11366 -14.05075 -10.05786 -10.01963 -7.74058 -5.76386 -5.75421 -5.75421 -0.95851 -0.86593 -0.78498 -0.71551 -0.44845 -0.44845 -0.44021 -0.34073 -0.34073 -0.33720 -0.26637 -0.26637 -0.11192 -0.11192 -0.00726 0.03629 0.03629 0.07694 0.17010 0.20802 0.20802 0.21931 0.31464 0.31464 0.34335 0.37514 0.44516 0.50982 0.50982 0.56205 0.56205 0.60054 0.67811 0.67811 0.72174 0.87195 0.90789 1.10467 1.18748 1.30529 5.05050 5.05050 5.13475 7.29237 22.32164 22.38917 31.38115 31.44968 191.52003 1-A. Mulliken charges: 1 1 2 3 4 5 S N N C C 0.257766 0.369877 -0.024796 -0.527890 -0.074956 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 S N N C C 0.257766 0.369877 -0.024796 -0.527890 -0.074956 0.00000 -1.05974781e-05 3.82048530e-04 -9.97233565e-01 1.81866323e+01 3.46090356e-07 1.81866934e+01 1.14789666e-03 3.28176013e-02 1.24857775e+02 -6.8122 -6.8114 -0.0011 0.0017 0.0022 125.6414 125.6425 414.4419 414.4425 1 2 3 4 5 6 7 8 9 A|A|A|A|A|A|A|A|A 125.6413 403.2041 414.4418 472.0774 473.3908 586.9100 1180.9280 2082.1857 2294.9449 14.8313 12.8103 12.6516 12.5635 12.6152 18.9509 13.9711 12.6657 12.8315 0.1379 1.2270 1.2803 1.6496 1.6656 3.8461 11.4796 32.3533 39.8174 2.0921 0.0201 0.3683 3.8399 3.3366 8.5719 25.9563 197.7725 1010.1711 16 7 7 6 6 0.00 0.25 0.00 0.00 -0.71 0.00 0.00 0.55 0.00 0.00 -0.35 0.00 0.00 -0.12 0.00 0.19 0.00 0.00 0.19 0.00 0.00 0.02 0.00 0.00 -0.94 0.00 0.00 0.18 0.00 0.00 0.00 0.14 0.00 0.00 0.34 0.00 0.00 -0.13 0.00 0.00 -0.88 0.00 0.00 0.26 0.00 0.01 0.00 0.00 0.36 0.00 0.00 0.39 0.00 0.00 -0.06 0.00 0.00 -0.85 0.00 0.00 0.00 0.01 0.00 0.00 0.43 0.00 0.00 0.34 0.00 0.00 -0.10 0.00 0.00 -0.83 0.00 0.00 0.00 0.55 0.00 0.00 -0.21 0.00 0.00 -0.62 0.00 0.00 0.01 0.00 0.00 -0.51 0.00 0.00 0.21 0.00 0.00 -0.56 0.00 0.00 0.50 0.00 0.00 -0.62 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 0.00 -0.35 0.00 0.00 0.43 0.00 0.00 0.60 0.00 0.00 -0.57 0.00 0.00 0.03 0.00 0.00 0.57 0.00 0.00 0.29 0.00 0.00 -0.45 0.00 0.00 -0.63 298.150 1.00000 1 2 3 4 5 16 7 7 6 6 31.97207 14.00307 14.00307 12.00000 12.00000 83.97822 0.00022 1234.89956 1234.89978 1.0E-5 0.0 1.0 2.8E-4 1.0 0.0 1.0 -2.8E-4 -1.0E-5 asymmetric 1 398402.74326 0.07014 0.07014 48052.3 180.77 580.12 596.29 679.21 681.10 844.43 1699.09 2995.80 3301.91 0.018302 0.023099 0.024044 -0.004284 -583.399682 -583.394885 -583.393941 -583.422268 14.495 14.702 59.619 0.000 0.000 0.000 0.889 2.981 39.198 0.889 2.981 13.570 12.718 8.740 6.852 1 0.611 1.927 3.012 2 0.769 1.463 0.951 3 0.778 1.439 0.911 4 0.829 1.312 0.732 5 0.830 1.309 0.728 6 0.944 1.060 0.473 0.933912e+02 1.970306 4.536797 0.244738e+11 10.388702 23.920869 0.149793e-07 -7.824510 -18.016600 1 0.162434e+01 0.210678 0.485103 2 0.441011e+00 -0.355551 -0.818686 3 0.425470e+00 -0.371131 -0.854561 4 0.356676e+00 -0.447726 -1.030927 5 0.355291e+00 -0.449415 -1.034817 6 0.257836e+00 -0.588657 -1.355433 0.392542e+01 0.593886 1.367473 1 0.219956e+01 0.342335 0.788255 2 0.116670e+01 0.066960 0.154180 3 0.115652e+01 0.063155 0.145419 4 0.111418e+01 0.046956 0.108119 5 0.111338e+01 0.046642 0.107398 6 0.106256e+01 0.026355 0.060686 0.100000e+01 0.000000 0.000000 0.302486e+08 7.480705 17.224960 0.206115e+03 2.314111 5.328436 000143322 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0010 -2.5347 2.5347 -34.1866 -34.1866 -46.2543 0.0000 -0.0001 0.0027 4.0226 4.0226 -8.0451 0.0000 -0.0001 0.0027 0.0000 0.0030 -55.6939 0.0000 0.0010 0.2616 -0.0006 0.0115 0.2616 0.0000 -36.5943 -36.5946 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