Gaussian 09 GINC-KIMIK2035 CBGUSER 000155605 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 98.0403 0 1 AuxInfo=1/0/N:6,7,5,3,4,1,2/CRV:2.3,3.1,4.2,5.2,7.1/rA:10OO1N2N2N1CC3HHH/rB:;;s3;s4;s3;s1s2s6;s6;s6;s1;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3605.inp" -scrdir="/scratch/" chk=000155605.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000155605 1 2 3 4 5 6 7 8 9 10 16 16 14 14 14 12 12 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 1 1 1 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 1 1 2 3 3 4 6 6 6 7 10 7 4 6 5 7 8 9 1.358 0.9811 1.2221 1.2455 1.4612 1.1406 1.5016 1.0953 1.0952 estimate D2E/DX2|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 7 4 3 3 3 7 7 8 1 1 2 1 3 6 6 6 6 6 6 7 7 7 10 6 7 8 9 8 9 9 2 6 6 111.8832 115.9214 107.9696 110.3755 110.3949 108.8297 108.8435 110.3647 123.6821 109.9529 126.365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A12 A13 3 3 4 4 5 5 8 8 -1 -2 180.2572 estimate D2E/DX2|estimate D2E/DX2 180.1441 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 10 10 4 4 4 3 3 8 8 9 9 1 1 3 3 3 6 6 6 6 6 6 7 7 6 6 6 7 7 7 7 7 7 2 6 7 8 9 1 2 1 2 1 2 -0.0323 -179.9467 179.1766 60.3333 -61.9522 -179.1518 0.9367 -59.3287 120.7597 60.994 -118.9175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 100 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 10 10 10 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= 1176 NPrTT= 6261 LenC2= 1124 LenP2D= 4384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 2.99D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00731 0.00861 0.02238 0.04033 0.04991 0.06451 0.07612 0.10907 0.12002 0.13730 0.14227 0.21145 0.22601 0.25878 0.28116 0.30244 0.34243 0.34790 0.37236 0.40554 0.50705 0.76605 0.90707 1.12742 RFO step: Lambda=-9.44811145D-06. 1 2 3 0.00327631 0.00001034 0.00000000 0.00000885 0.00000565 0.00000565 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 2.65410 1.88013 2.34281 2.39314 2.80975 2.24355 2.87881 2.09421 2.09442 1.91343 2.05358 1.89627 1.96140 1.96015 1.88705 1.88553 1.87076 2.15448 1.88756 2.24112 3.30849 3.26259 0.00506 3.13982 3.13726 1.04986 -1.06119 -3.12941 0.00491 -0.99618 2.13814 1.02298 -2.12589 -0.00004 -0.00005 0.00157 0.00060 -0.00015 0.00123 0.00009 0.00032 0.00038 -0.00022 0.00018 -0.00046 0.00013 0.00009 0.00003 0.00022 0.00001 0.00075 -0.00074 -0.00001 -0.00014 -0.00025 -0.00016 0.00018 -0.00005 0.00014 -0.00003 -0.00017 0.00019 -0.00028 0.00008 -0.00015 0.00022 -0.00262 -0.00005 0.00165 0.00063 0.00012 0.00127 0.00129 0.00043 0.00054 0.00128 -0.00018 -0.00150 0.00005 -0.00018 0.00024 0.00056 0.00089 0.00184 -0.00046 -0.00142 0.00114 -0.00200 -0.00357 0.00402 -0.00161 -0.00094 -0.00201 -0.00308 0.00498 -0.00377 0.00429 -0.00230 0.00576 0.00219 0.00006 0.00001 0.00015 -0.00021 0.00001 -0.00065 0.00043 0.00038 -0.00203 0.00065 -0.00047 0.00005 0.00064 -0.00015 0.00013 -0.00021 0.00059 -0.00175 0.00116 -0.00176 -0.00202 -0.00053 -0.00013 0.00239 0.00286 0.00264 -0.00150 -0.00109 -0.00181 -0.00140 -0.00207 -0.00166 -0.00043 0.00001 0.00166 0.00078 -0.00009 0.00128 0.00064 0.00086 0.00091 -0.00075 0.00047 -0.00197 0.00010 0.00045 0.00009 0.00069 0.00068 0.00245 -0.00219 -0.00024 -0.00061 -0.00402 -0.00409 0.00388 0.00078 0.00192 0.00063 -0.00458 0.00390 -0.00559 0.00289 -0.00438 0.00410 2.65367 1.88015 2.34447 2.39392 2.80966 2.24483 2.87945 2.09507 2.09534 1.91268 2.05405 1.89431 1.96150 1.96061 1.88714 1.88622 1.87144 2.15693 1.88537 2.24088 3.30787 3.25857 0.00097 -3.13949 3.13805 1.05178 -1.06056 -3.13399 0.00881 -1.00177 2.14103 1.01860 -2.12179 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001569 0.000443 0.009476 0.003281 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.809227e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 2 3 3 4 6 6 6 7 10 7 4 6 5 7 8 9 1.4045 0.9949 1.2398 1.2664 1.4869 1.1872 1.5234 1.1082 1.1083 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0016|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0012|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0004 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 7 4 3 3 3 7 7 8 1 1 2 1 3 6 6 6 6 6 6 7 7 7 10 6 7 8 9 8 9 9 2 6 6 109.6313 117.6614 108.6484 112.3798 112.3085 108.1199 108.0326 107.1865 123.4427 108.1491 128.4068 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = -0.0007|-DE/DX = 0.0 A12 3 4 5 8 -1 189.5624 -DE/DX|=|-0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 10 10 4 4 4 3 3 8 8 9 1 1 3 3 3 6 6 6 6 6 7 7 6 6 6 7 7 7 7 7 2 6 7 8 9 1 2 1 2 1 0.2899 -180.1016 179.752 60.1524 -60.8015 -179.3019 0.2813 -57.077 122.5061 58.6125 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 98.0403 AuxInfo=1/0/N:6,7,5,3,4,1,2/CRV:2.3,3.1,4.2,5.2,7.1/rA:10OO1N2N2N1CC3HHH/rB:;;s3;s4;s3;s1s2s6;s6;s6;s1;/rC:;;;;;;;;;; 0.000000 2.275561 0.000000 3.597969 2.707685 0.000000 4.623228 3.953076 1.245470 0.000000 5.642771 5.093683 2.386084 1.140621 0.000000 2.343222 2.434031 1.461197 2.297251 3.300210 0.000000 1.357961 1.222063 2.396639 3.548286 4.646973 1.501637 0.000000 2.594181 3.121202 2.109354 2.620746 3.438968 1.095342 2.125190 0.000000 2.607166 3.112153 2.109505 2.631818 3.454949 1.095224 2.125278 1.798396 0.000000 0.981137 2.403742 4.338446 5.448049 6.509406 3.223576 1.949323 3.505768 3.515260 0.000000 9.8709375 1.2885061 1.1482031 -10.05719 -9.98151 -1.08594 -1.05669 -0.96971 -0.93986 -0.74747 -0.61746 -0.50886 -0.49940 -0.49395 -0.45252 -0.44588 -0.42662 -0.39052 -0.38736 -0.35579 -0.29935 -0.26909 -0.25115 -0.23229 -0.07852 -0.06070 -0.03710 0.02399 0.05774 0.09852 0.13931 0.14600 0.17842 0.18425 0.21938 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-0.00955 0.65155 -0.06011 0.50358 -0.27138 -0.28640 -0.28333 0.25019 -0.59479 -0.03196 -0.00540 -1.39886 -0.25343 -1.36035 -0.54711 2.62176 0.31184 -0.57282 0.08708 0.16111 0.18875 -0.15334 -0.14134 -0.00002 0.01029 -0.02244 0.01383 -0.01582 0.00032 -0.00001 0.00001 0.00001 0.00011 0.00039 0.00012 0.00316 0.09224 -0.08807 0.00426 -0.06750 0.19665 0.08881 -0.06621 0.00217 -0.00030 0.05050 0.09114 -0.00886 -0.00053 -0.13527 0.00001 0.00624 0.00336 -0.00079 0.02942 0.00019 0.00048 0.19717 0.02461 0.03667 0.02184 0.06987 0.00423 -0.09123 0.03235 -0.00057 0.00024 -0.01499 0.04628 -0.11867 -0.02971 -0.03783 0.00144 0.04701 -0.04563 -0.18477 -0.05890 0.00166 -0.10235 -0.01062 0.29741 -0.03852 0.00181 0.39725 -0.03802 -0.17388 0.16212 0.69827 0.13967 -0.54294 -0.87890 0.02972 0.00781 -0.08130 0.08704 -0.46167 -0.46293 -0.01780 0.00113 -0.00279 -0.00385 -0.00167 -0.02655 0.01025 0.00036 -0.00011 0.00043 0.00032 -0.00010 -0.00047 0.00179 -0.00156 0.00612 0.00648 -0.00989 -0.02704 0.08822 0.05201 -0.04058 0.00149 -0.00047 0.03292 0.03752 -0.01656 -0.00016 -0.09353 0.00006 -0.01277 0.02716 -0.00164 0.11281 0.00151 0.00232 1.32304 0.49996 0.39025 -0.01697 0.58083 0.03671 -0.74777 0.02372 -0.00506 -0.00030 -0.23816 0.44175 -0.21196 -0.79920 -0.13079 0.01122 0.34751 0.05318 -0.10040 -0.19310 -0.00422 -0.41993 -0.01468 0.04394 0.23697 -0.02841 -0.91553 0.21393 0.95865 -0.33208 -1.46591 -0.31971 0.92589 -0.29223 0.01402 -0.67512 0.40451 0.00733 0.17292 0.37281 -0.00621 -0.08563 -0.02126 0.01300 0.00377 -0.00325 0.00211 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 9 H 1S 2S 10 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S 1.13228 0.85946 0.95120 0.86360 1.01022 1.20154 1.26910 0.19522 0.40874 0.50865 1.13252 0.85915 0.98087 0.83767 1.30565 1.07761 1.00321 0.42430 0.20798 0.35685 1.15968 0.83043 0.87820 0.75419 0.78781 1.03100 1.10224 -0.07777 0.25130 0.30953 1.15942 0.83073 0.89870 0.43603 1.03687 0.99516 1.02370 0.03291 0.30139 0.30495 1.16040 0.82963 0.95114 0.78737 0.94339 0.79725 0.96391 0.17363 0.17893 0.24455 1.17423 0.81420 0.74406 0.64581 0.83397 0.86626 0.98725 0.06354 0.10740 0.22863 1.17457 0.81408 0.81412 0.16098 0.88508 0.85319 0.73458 0.11300 0.08695 0.16716 0.50984 0.22074 0.50984 0.22002 0.47494 0.13311 2.2840 2.8610 -0.0176 3.6610 -39.4939 -44.6101 -37.7682 2.9364 0.0807 -0.0215 1.1302 -3.9860 2.8558 2.9364 0.0807 -0.0215 70.0024 -1.3937 -0.0382 -13.1568 -2.4294 0.1896 -1.6196 -0.4023 0.0168 0.0504 -882.4178 -156.7234 -38.5421 42.2775 1.4733 -2.9762 0.0770 -0.0851 -0.0676 -198.5912 -159.7450 -29.6118 0.1004 -0.0786 -1.6553 0 0 0 0 0 0 0 0 0 0 98.0403 AuxInfo=1/0/N:6,7,5,3,4,1,2/CRV:2.3,3.1,4.2,5.2,7.1/rA:10OO1N2N2N1CC3HHH/rB:;;s3;s4;s3;s1s2s6;s6;s6;s1;/rC:;;;;;;;;;; 0.000000 2.329975 0.000000 3.669016 2.803351 0.000000 4.716807 4.069745 1.266396 0.000000 5.853313 5.240610 2.442767 1.187236 0.000000 2.371975 2.490859 1.486857 2.358561 3.481631 0.000000 1.404487 1.239761 2.445415 3.625314 4.806774 1.523401 0.000000 2.584194 3.180135 2.166472 2.719872 3.691464 1.108206 2.144523 0.000000 2.595201 3.175807 2.165686 2.723016 3.697216 1.108322 2.143469 1.783915 0.000000 0.994924 2.423947 4.408965 5.542897 6.706658 3.253519 1.975193 3.505762 3.514455 0.000000 9.6370781 1.2129468 1.0847773 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= 76 76 76 76 76 MxSgAt= 10 MxSgA2= 10. 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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= 1176 NPrTT= 6261 LenC2= 1118 LenP2D= 4347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 3.67D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 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= 76 76 76 76 76 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -391.985046733687 -391.350679904370 0.634366829317 -391.792392486384 -0.441712582015 -392.002779262494 -0.210386776110 -392.024837519704 -0.022058257210 -392.156326118989 -0.131488599285 -392.166008480303 -0.009682361314 -392.166729078955 -0.000720598652 -392.166848057385 -0.000118978430 -392.166870870249 -0.000022812864 -392.166872766939 -0.000001896689 -392.166867132439 0.000005634500 -392.166867115881 0.000000016559 -392.166867108030 0.000000007851 -392.166867163695 -0.000000055665 -392.166867166640 -0.000000002946 -392.166867167821 -0.000000001180 -392.166867167884 -0.000000000063 -392.166867167884 -0.000000000001 -392.166867168 19 3.910510508889e+02 -1.466274880338e+03 4.095781933040e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5217433. IVT= 36810 IEndB= 36810 NGot= 939524096 MDV= 935205086 LenX= 935205086 LenY= 935198869 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.98613497e-01 1.12561420e+00 -6.92029372e-03 1 2 3 4 5 6 7 8 9 10 8 8 7 7 7 6 6 1 1 1 0.010405468 0.030260507 0.000135253 0.007853737 -0.034241759 0.000129899 0.007200013 -0.024839364 0.000010010 0.076189053 -0.008178681 -0.000522916 -0.100412231 0.020690532 0.000544846 -0.001918699 0.000439664 0.000369731 -0.012377294 0.002109569 -0.000300796 0.001821111 0.009608976 0.004031753 0.001807131 0.009459595 -0.004448138 0.009431710 -0.005309038 0.000050356 0.100412231 0.025699094 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -392.177265003478 -392.177386400586 -0.000121397109 -392.177348346321 0.000038054266 -392.177388676463 -0.000040330143 -392.177391429057 -0.000002752593 -392.177392117916 -0.000000688859 -392.177392196055 -0.000000078140 -392.177392197421 -0.000000001366 -392.177392197793 -0.000000000373 -392.177392197806 -0.000000000012 -392.177392197807 -0.000000000001 -392.177392198 11 3.905320395548e+02 -1.453068476554e+03 4.033643089518e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5217433. IVT= 36810 IEndB= 36810 NGot= 939524096 MDV= 935205086 LenX= 935205086 LenY= 935198869 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= 2926 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 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 -18.832332 -18.791438 -14.170555 -14.088041 -14.073524 -10.063802 -9.989088 -1.057959 -1.040138 -0.962765 -0.919774 -0.741206 -0.604804 -0.511005 -0.486270 -0.479532 -0.444165 -0.440152 -0.426955 -0.391595 -0.379320 -0.360157 -0.299043 -0.274099 -0.256430 -0.234237 -0.094252 -0.072683 -0.053856 0.014969 0.049609 0.089528 0.111188 0.144297 0.164120 0.167146 0.204976 0.255714 0.289467 0.298014 0.311947 0.323881 0.358835 0.389828 0.415906 0.435071 0.471104 0.495754 0.523285 0.538826 0.563188 0.580429 0.596657 0.651849 0.654421 0.708959 0.737829 0.774770 0.811331 0.852259 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0.01570 -0.00753 0.00352 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 9 H 1S 2S 10 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S 1.13237 0.85938 0.95420 0.88689 0.99856 1.17717 1.26914 0.21255 0.41284 0.51820 1.13257 0.85911 0.98382 0.84706 1.29774 1.06644 1.00293 0.42595 0.21359 0.36125 1.15981 0.83033 0.88654 0.79313 0.78045 1.00190 1.09601 -0.06975 0.25690 0.31619 1.15953 0.83073 0.90103 0.48292 1.01560 0.98283 1.00706 -0.02922 0.31914 0.31353 1.16056 0.82955 0.96259 0.84476 0.89776 0.79229 0.95730 0.15786 0.19233 0.26004 1.17428 0.81422 0.74083 0.66254 0.81196 0.86546 0.98108 0.05174 0.11504 0.22462 1.17468 0.81407 0.81409 0.20144 0.86903 0.83960 0.71781 0.10971 0.07468 0.17327 0.50350 0.22533 0.50353 0.22556 0.47070 0.13972 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 O O N N N C C H H H -0.421312 -0.190468 -0.051516 0.016834 -0.055041 -0.441762 0.211612 0.271165 0.270910 0.389578 0.00000 9.12370400e-01 1.12711779e+00 -1.01114840e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3190 2.8648 -0.0257 3.6859 -40.5718 -44.3612 -38.1733 1.9795 0.0357 0.0134 0.4637 -3.3258 2.8621 1.9795 0.0357 0.0134 74.0539 0.0781 0.0255 -13.1801 -0.4630 0.2013 -0.7018 -0.0613 0.0178 0.0739 -955.0002 -159.0649 -39.1720 25.1269 0.5090 -7.1724 0.3271 -0.3795 0.1575 -209.5162 -170.7035 -29.9503 0.2580 -0.1776 -3.2674 0 -392.1773922 3.35E-9 5.152E-4 0.3447297,-2.4726474,2.1279177,1.471731,0.0265759,0.0099588 C01 [X(C2H3N3O2)] 0.9123704 1.1271178 -0.0101115 @ -0.000381302 0.000505616 -0.000287394 0.000008905 -0.001603324 -0.000335847 0.000841838 -0.000020288 -0.000048516 0.000586368 -0.000286367 0.000192912 -0.001207170 0.000279511 -0.000112832 -0.000024601 0.000145471 -0.000408344 0.000334736 0.000708004 0.000995086 0.000024763 0.000115767 0.000316478 -0.000084838 0.000234808 -0.000296181 -0.000098699 -0.000079197 -0.000015362 98.0403 AuxInfo=1/0/N:6,7,5,3,4,1,2/CRV:2.3,3.1,4.2,5.2,7.1/rA:10OO1N2N2N1CC3HHH/rB:;;s3;s4;s3;s1s2s6;s6;s6;s1;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000155605 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C2H3N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 98.0403 0 1 AuxInfo=1/0/N:6,7,5,3,4,1,2/CRV:2.3,3.1,4.2,5.2,7.1/rA:10OO1N2N2N1CC3HHH/rB:;;s3;s4;s3;s1s2s6;s6;s6;s1;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26917.inp" -scrdir="/scratch/" chk=000155605-Freq.chk nprocshared=8 mem=21GB #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 000155605 1 2 3 4 5 6 7 8 9 10 16 16 14 14 14 12 12 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 1 1 1 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| 0.001608 0.000516 0.105336 0.029917 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.000424e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 266.9946931293 76 180 76 26 26 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 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 98.0403 AuxInfo=1/0/N:6,7,5,3,4,1,2/CRV:2.3,3.1,4.2,5.2,7.1/rA:10OO1N2N2N1CC3HHH/rB:;;s3;s4;s3;s1s2s6;s6;s6;s1;/rC:;;;;;;;;;; 0.000000 2.329976 0.000000 3.669016 2.803350 0.000000 4.716807 4.069744 1.266396 0.000000 5.853314 5.240611 2.442768 1.187237 0.000000 2.371975 2.490859 1.486857 2.358561 3.481632 0.000000 1.404488 1.239762 2.445415 3.625314 4.806774 1.523401 0.000000 2.584194 3.180135 2.166472 2.719872 3.691465 1.108206 2.144523 0.000000 2.595201 3.175807 2.165686 2.723016 3.697216 1.108322 2.143468 1.783915 0.000000 0.994924 2.423947 4.408965 5.542897 6.706659 3.253519 1.975193 3.505762 3.514455 0.000000 C2H3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 98.0403 AuxInfo=1/0/N:6,7,5,3,4,1,2/CRV:2.3,3.1,4.2,5.2,7.1/rA:10OO1N2N2N1CC3HHH/rB:;;s3;s4;s3;s1s2s6;s6;s6;s1;/rC:;;;;;;;;;; 9.6370727 1.2129467 1.0847771 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= 1176 NPrTT= 6261 LenC2= 1118 LenP2D= 4347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 3.67D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 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= 76 76 76 76 76 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -391.992841042515 -391.345807809682 0.647033232834 -391.743471625655 -0.397663815973 -391.879185569848 -0.135713944193 -392.100125053764 -0.220939483916 -392.157095259257 -0.056970205494 -392.176884518745 -0.019789259487 -392.177156062756 -0.000271544011 -392.177384723382 -0.000228660626 -392.177387808126 -0.000003084744 -392.177391519669 -0.000003711544 -392.177390979765 0.000000539904 -392.177391551102 -0.000000571337 -392.177391562075 -0.000000010973 -392.177391566611 -0.000000004536 -392.177391567001 -0.000000000389 -392.177391567171 -0.000000000170 -392.177391567172 -0.000000000001 -392.177391567 18 3.905320322608e+02 -1.453068385561e+03 4.033642686037e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5217709. IVT= 37086 IEndB= 37086 NGot= 2818572288 MDV= 2814253002 LenX= 2814253002 LenY= 2814246785 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= 2926 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= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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= 2818572108 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5182156. 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 3.94D-15 3.03D-09 XBig12= 2.44D+02 1.05D+01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 3.94D-15 3.03D-09 XBig12= 5.56D+02 6.42D+00. 30 vectors produced by pass 2 Test12= 3.94D-15 3.03D-09 XBig12= 1.76D+00 3.10D-01. 30 vectors produced by pass 3 Test12= 3.94D-15 3.03D-09 XBig12= 2.38D-03 9.05D-03. 26 vectors produced by pass 4 Test12= 3.94D-15 3.03D-09 XBig12= 6.09D-07 1.16D-04. 7 vectors produced by pass 5 Test12= 3.94D-15 3.03D-09 XBig12= 9.73D-11 1.83D-06. 2 vectors produced by pass 6 Test12= 3.94D-15 3.03D-09 XBig12= 1.27D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 155 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 49.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.478 3.346 41.412 0.049 -0.011 24.723 211.578 26.593 91.826 0.372 0.024 35.412 (Enter /mnt/data/applications/G09/g09/l716.exe) PT87.900S 2017-08-31T18:39:23.000+02:00 -18.83233 -18.79144 -14.17055 -14.08804 -14.07352 -10.06380 -9.98909 -1.05796 -1.04014 -0.96276 -0.91977 -0.74121 -0.60480 -0.51100 -0.48627 -0.47953 -0.44416 -0.44015 -0.42695 -0.39159 -0.37932 -0.36016 -0.29904 -0.27410 -0.25643 -0.23424 -0.09425 -0.07268 -0.05386 0.01497 0.04961 0.08953 0.11119 0.14430 0.16412 0.16715 0.20497 0.25572 0.28946 0.29801 0.31195 0.32388 0.35883 0.38983 0.41591 0.43507 0.47110 0.49575 0.52328 0.53882 0.56319 0.58043 0.59666 0.65185 0.65442 0.70896 0.73783 0.77477 0.81134 0.85226 0.90874 0.94385 1.02557 1.04947 1.23280 1.32757 1.45255 1.55205 1.64870 22.33052 22.54296 31.09095 31.49315 31.50953 41.42963 41.49450 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 O O N N N C C H H H -0.421311 -0.190466 -0.051517 0.016833 -0.055043 -0.441753 0.211602 0.271165 0.270910 0.389580 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O N N N C C -0.031731 -0.190466 -0.051517 0.016833 -0.055043 0.100322 0.211602 0.00000 9.34630200e-01 -1.10875945e+00 6.09633015e-03 8.34777771e+01 3.34643060e+00 4.14117897e+01 4.89947637e-02 -1.14493877e-02 2.47228204e+01 -32.9442 -13.9288 -12.5733 -0.0010 -0.0007 -0.0004 12.9020 54.1898 129.1292 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.3469 53.8084 129.1286 261.7220 394.2642 477.3969 495.7407 563.8604 589.0654 626.5055 861.6379 913.6881 958.6396 1046.6147 1191.0699 1251.1317 1290.0187 1363.4135 1435.0203 1709.6735 2052.4584 2975.0129 3028.9891 3529.5501 9.7007 2.7853 9.1285 11.2525 7.3593 11.9763 1.9135 9.2052 5.2572 1.3824 4.9275 7.2572 1.9943 2.4146 1.0849 1.5805 10.2144 1.7883 1.0737 9.3682 13.3158 1.0568 1.1026 1.0644 0.0002 0.0048 0.0897 0.4541 0.6740 1.6082 0.2771 1.7244 1.0748 0.3197 2.1554 3.5696 1.0798 1.5584 0.9068 1.4577 10.0151 1.9586 1.3027 16.1336 33.0496 5.5107 5.9604 7.8124 2.3124 5.0550 1.8919 0.5840 10.2120 4.8482 23.6053 1.4920 59.5164 155.6793 2.7924 48.9814 0.7257 327.3733 0.5594 15.1102 72.8541 0.4874 41.2577 230.5935 330.6509 30.3422 10.8850 38.9455 8 8 7 7 7 6 6 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.24 0.00 0.00 -0.67 0.00 0.00 -0.04 0.00 0.00 0.39 0.00 0.00 -0.04 0.00 0.00 0.06 0.21 -0.29 0.17 -0.21 0.30 0.17 0.00 0.00 0.13 0.00 0.00 0.20 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 0.11 0.00 0.00 -0.30 0.00 0.00 -0.03 0.02 0.31 -0.53 -0.02 -0.32 -0.53 0.00 0.00 0.30 -0.21 -0.18 0.00 0.33 0.01 0.00 -0.10 0.31 0.00 -0.02 0.02 0.00 0.05 -0.46 0.00 -0.08 0.30 -0.01 0.02 0.07 0.00 -0.13 0.30 -0.01 -0.13 0.28 -0.02 -0.10 -0.42 0.01 0.00 0.00 0.00 0.46 0.12 0.00 -0.23 -0.33 0.00 -0.25 -0.27 0.00 -0.34 0.23 0.00 0.11 0.08 0.00 0.15 0.18 0.00 0.32 0.05 0.01 0.32 0.05 -0.01 0.07 -0.15 0.00 0.43 0.11 0.00 0.08 -0.19 0.00 -0.17 0.16 0.00 -0.20 0.15 0.00 -0.18 -0.11 0.00 -0.11 0.01 0.00 0.10 -0.19 0.00 -0.26 0.02 0.00 -0.25 0.04 0.01 0.20 0.60 0.00 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 -0.26 0.00 0.00 0.76 0.00 0.00 -0.41 0.00 0.00 -0.08 0.00 0.00 -0.13 -0.06 -0.16 0.03 0.07 0.16 0.03 0.00 0.00 0.31 0.00 0.00 0.03 0.00 0.00 0.08 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.26 -0.24 -0.32 0.23 0.24 0.32 0.23 0.01 -0.01 0.70 -0.15 0.20 0.00 0.26 0.00 0.00 0.09 -0.28 0.00 -0.07 0.49 0.00 0.03 -0.20 0.00 -0.05 -0.32 0.00 -0.14 0.06 -0.01 0.07 -0.32 -0.01 0.07 -0.30 0.02 -0.22 0.34 0.02 -0.09 0.23 0.00 0.20 -0.15 0.00 0.03 0.10 0.00 0.13 -0.26 0.00 0.10 0.12 0.00 -0.18 -0.02 0.00 -0.20 -0.08 0.00 -0.25 -0.02 0.00 -0.24 -0.02 0.00 -0.30 0.68 0.00 0.00 0.00 0.10 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.12 -0.11 -0.13 0.07 0.12 0.13 0.07 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