Gaussian 09 GINC-KIMIK2157 CBGUSER 000011724 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 74.0156 0 1 AuxInfo=1/0/N:5,4,2,3,1/E:(3,4)/CRV:3.1,4.1/rA:8OO1O1NCHHH/rB:;;s1s2s3;s1;s5;s5;s5;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15456.inp" -scrdir="/scratch/" chk=000011724.chk nprocshared=12 mem=21GB #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 000011724 1 2 3 4 5 6 7 8 16 16 16 14 12 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 2 0 1 1 1 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 1 1 2 3 5 5 5 4 5 4 4 6 7 8 1.4215 1.4242 1.2317 1.2331 1.0939 1.0946 1.0954 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 4 1 1 2 1 1 1 6 6 7 1 4 4 4 5 5 5 5 5 5 5 2 3 3 6 7 8 7 8 8 113.4575 112.7572 117.6897 129.5531 107.8562 110.4618 111.5579 108.0422 107.8674 110.905 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 5 5 4 4 4 3 1 1 1 1 1 2 4 4 5 5 5 4 2 3 6 7 8 1 -30.0022 150.0176 -165.3293 76.7982 -47.0441 -179.9773 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 33 100 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 8 8 8 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= 666 NPrTT= 3517 LenC2= 659 LenP2D= 2707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 56 RedAO= T EigKep= 1.09D-02 NBF= 56 NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 56 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00425 0.01355 0.05505 0.10219 0.10976 0.13890 0.16277 0.17405 0.24883 0.26468 0.28464 0.33504 0.34266 0.34457 0.38888 0.42679 0.81913 0.90597 RFO step: Lambda=-3.10412329D-06. 1 2 3 0.00195123 0.00000298 0.00000000 0.00000271 0.00000098 0.00000098 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 D1 D2 D3 D4 D5 D6 2.87413 2.80210 2.40003 2.37364 2.08165 2.08340 2.08319 1.94986 2.03739 1.96382 2.28198 1.78868 1.93834 1.93831 1.93579 1.93615 1.92324 -0.00249 3.14049 -3.13644 1.07872 -1.06800 -3.13991 -0.00044 -0.00084 0.00063 0.00074 0.00007 0.00010 0.00015 -0.00005 0.00014 -0.00017 0.00003 0.00001 0.00011 0.00012 -0.00004 -0.00008 -0.00011 0.00005 -0.00002 -0.00001 -0.00001 -0.00003 -0.00008 0.00030 -0.00051 -0.00016 -0.00005 0.00020 0.00004 0.00023 0.00013 -0.00003 -0.00014 0.00017 0.00018 0.00084 -0.00002 -0.00047 -0.00039 -0.00012 -0.00029 0.00076 -0.00441 -0.00435 -0.00477 0.00129 -0.00179 -0.00253 0.00076 0.00094 0.00021 0.00030 0.00047 0.00014 0.00073 -0.00065 -0.00009 0.00034 0.00072 0.00092 -0.00038 -0.00075 -0.00076 0.00142 -0.00041 0.00073 0.00065 0.00047 -0.00222 -0.00150 -0.00304 0.00059 0.00089 0.00042 0.00034 0.00070 0.00028 0.00070 -0.00078 0.00009 0.00053 0.00156 0.00090 -0.00085 -0.00114 -0.00089 0.00112 0.00035 -0.00368 -0.00370 -0.00430 -0.00094 2.87263 2.79906 2.40062 2.37453 2.08207 2.08374 2.08389 1.95014 2.03809 1.96303 2.28206 1.78920 1.93991 1.93920 1.93493 1.93501 1.92235 -0.00137 3.14084 -3.14012 1.07502 -1.07231 -3.14085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000842 0.000294 0.003967 0.001952 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.784286e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 1 2 3 5 5 5 4 5 4 4 6 7 8 1.5209 1.4828 1.27 1.2561 1.1016 1.1025 1.1024 -DE/DX = -0.0004|-DE/DX = -0.0008|-DE/DX = 0.0006|-DE/DX = 0.0007|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 4 1 1 2 1 1 1 6 6 7 1 4 4 4 5 5 5 5 5 5 5 2 3 3 6 7 8 7 8 8 111.719 116.7339 112.5184 130.7476 102.4837 111.059 111.0568 110.9123 110.9332 110.1937 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 5 5 4 4 4 1 1 1 1 1 4 4 5 5 5 2 3 6 7 8 -0.1425 179.9366 -179.7047 61.806 -61.1921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 74.0156 AuxInfo=1/0/N:5,4,2,3,1/E:(3,4)/CRV:3.1,4.1/rA:8OO1O1NCHHH/rB:;;s1s2s3;s1;s5;s5;s5;/rC:;;;;;;;; 0.000000 2.211829 0.000000 2.273841 2.229756 0.000000 1.421515 1.231651 1.233114 0.000000 1.424234 2.550006 3.454233 2.379282 0.000000 2.044607 3.626523 4.223504 3.289300 1.093873 0.000000 2.077632 2.558373 3.987522 2.787707 1.094596 1.770982 0.000000 2.091646 2.572287 3.575519 2.579221 1.095444 1.769705 1.803840 0.000000 11.5210863 4.5471889 3.4257353 -1.20736 -1.03703 -1.00840 -0.71661 -0.58118 -0.53484 -0.52614 -0.48258 -0.43408 -0.42424 -0.36344 -0.30388 -0.29835 -0.29247 -0.26582 -0.12594 -0.02587 0.06409 0.10104 0.14164 0.16002 0.17264 0.20807 0.24435 0.25684 0.31525 0.41851 0.44805 0.45610 0.55511 0.57912 0.61763 0.63074 0.67166 0.69667 0.73886 0.75692 0.78757 0.87173 0.91731 1.00965 1.04255 1.09436 1.52599 1.66270 1.72987 22.47208 31.08767 41.37917 41.48542 41.53266 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 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 -18.85142 -18.83565 -18.83022 -14.27252 -9.97244 -1.20736 -1.03703 -1.00840 -0.71661 -0.58118 -0.53484 -0.52614 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-0.43875 -0.72111 0.77411 0.12492 -0.32349 -0.67880 -1.48004 -0.44630 0.69847 -0.98422 -2.17488 0.08979 0.09315 -0.13556 -0.14200 -0.03904 -0.00263 0.02418 -0.02067 -0.00017 -0.00005 -0.00006 -0.00013 -0.00067 0.00489 -0.00701 0.01620 -0.08246 -0.11435 0.05425 0.04486 -0.01613 0.19277 -0.06916 -0.08708 -0.01024 0.04190 -0.15461 -0.05392 0.02985 0.02212 0.01304 -0.05572 -0.01243 0.14941 0.01834 -0.04197 0.02355 -0.02240 0.02610 0.01426 0.03485 -0.02964 -0.12488 -0.04776 -0.11444 -0.19479 -0.19055 0.02033 0.01544 -0.24747 -0.06004 0.33167 -0.10112 1.16638 0.65316 -0.18161 -0.25391 0.13179 -0.09565 0.03463 0.00754 0.01348 0.00743 -0.00308 -0.00041 -0.00016 -0.00036 -0.00038 0.00453 0.00224 0.00616 -0.00637 0.00623 -0.02862 0.02754 0.01273 0.00014 0.09815 -0.04778 -0.07523 -0.02641 0.05724 -0.14028 -0.09079 0.05302 0.10173 0.12208 -1.46514 -0.02973 1.90113 0.27458 -0.28433 0.20857 0.02609 0.17595 0.12945 -0.01986 -0.15155 -0.48187 -0.37281 -0.33480 -0.22929 -0.48795 -0.28825 -0.29559 0.32013 -0.54435 -1.27990 0.56808 -1.57357 -1.29716 1.07407 -0.38447 0.00284 -0.15715 -0.20153 0.02310 0.04301 0.00735 -0.01412 -0.00011 -0.00007 -0.00006 -0.00022 -0.00062 0.00525 -0.00660 0.01658 -0.08191 -0.13732 -0.00978 0.05496 0.00738 -0.11430 0.15769 -0.14244 0.01468 0.04267 0.10760 0.04990 -0.03313 0.04423 -0.01641 -0.04589 -0.09636 -0.08070 -0.08601 0.05830 0.03489 -0.00269 0.03704 0.03628 0.05900 -0.00406 -0.14326 -0.10049 -0.26345 -0.03803 -0.13793 0.10814 0.03927 -0.05384 -0.07670 0.54030 -0.09772 0.37327 -1.22178 0.29825 -0.18217 0.09634 -0.01974 0.03176 0.01301 0.01110 0.00491 0.00062 -0.00076 0.00003 -0.00029 -0.00018 0.00426 0.00494 0.00068 -0.00384 0.00304 -0.04096 -0.00748 0.01613 0.01054 -0.06863 0.08210 -0.13437 0.02625 0.03395 0.12043 0.05513 -0.09409 0.25720 -0.08168 -1.43605 -1.02867 -1.08799 -1.13546 0.40710 0.30465 -0.00727 0.17137 0.01018 0.16696 -0.10178 -0.49858 -0.30408 -0.61852 -0.31454 -0.05075 -0.14151 0.30484 0.08032 0.07453 -1.62501 0.89365 -0.17365 2.06920 0.16124 -0.42519 0.23017 -0.35487 -0.18928 0.01201 0.04447 0.02970 -0.02769 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S 1.13253 0.85906 0.96955 0.89439 0.90170 1.19442 1.28098 0.09832 0.37522 0.44429 1.13266 0.85888 0.99000 0.89930 1.34176 0.90612 1.08448 0.39867 0.16553 0.37111 1.13273 0.85879 0.99701 0.90132 1.00202 1.24173 1.06684 0.22751 0.34448 0.35080 1.15970 0.83069 0.93814 0.41738 0.95592 0.96102 1.00355 0.14261 0.13282 0.27667 1.17427 0.81437 0.75541 0.66129 0.77661 0.93881 0.95930 0.08134 0.16731 0.18143 0.51057 0.23829 0.51294 0.23176 0.51221 0.24340 -3.3050 -0.2349 -0.5897 3.3654 -25.6468 -32.6081 -27.0444 -0.2180 1.3899 -0.2612 2.7863 -4.1750 1.3887 -0.2180 1.3899 -0.2612 -6.3371 2.7202 0.6727 1.3535 -0.1974 0.2507 3.6807 -0.6928 0.4240 0.8505 -266.5172 -112.5009 -31.9401 -8.5303 -0.0115 0.4222 -0.2941 -1.3828 0.4709 -64.3548 -51.7337 -23.3201 -1.0259 -0.9399 1.2170 0 0 0 0 0 0 0 0 74.0156 AuxInfo=1/0/N:5,4,2,3,1/E:(3,4)/CRV:3.1,4.1/rA:8OO1O1NCHHH/rB:;;s1s2s3;s1;s5;s5;s5;/rC:;;;;;;;; 0.000000 2.379935 0.000000 2.313919 2.296362 0.000000 1.520923 1.270040 1.256076 0.000000 1.482807 2.652149 3.598156 2.486171 0.000000 2.029362 3.728839 4.336985 3.377565 1.101562 0.000000 2.142204 2.626772 3.922976 2.764716 1.102488 1.815459 0.000000 2.142092 2.619945 3.918767 2.759680 1.102376 1.815595 1.808254 0.000000 10.6604918 4.2947757 3.1237831 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= 8 MxSgA2= 8. 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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= 666 NPrTT= 3517 LenC2= 658 LenP2D= 2688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 56 RedAO= T EigKep= 1.24D-02 NBF= 56 NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 56 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= 8 MxSgA2= 8. 1 Closed 1 0 1 -319.562112653861 -319.651991138740 -0.089878484879 -319.725131655855 -0.073140517114 -319.144216453351 0.580915202504 -319.753496758636 -0.609280305286 -319.760098205928 -0.006601447292 -319.817396399830 -0.057298193902 -319.824997640202 -0.007601240372 -319.826104416858 -0.001106776655 -319.826122772009 -0.000018355151 -319.826123301231 -0.000000529222 -319.826134123008 -0.000010821777 -319.826134110759 0.000000012249 -319.826134129281 -0.000000018522 -319.826134135917 -0.000000006637 -319.826134142746 -0.000000006829 -319.826134142802 -0.000000000056 -319.826134142810 -0.000000000008 -319.826134142809 0.000000000000 -319.826134143 19 3.191083725786e+02 -1.124908037347e+03 2.998175478910e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2180894. IVT= 28982 IEndB= 28982 NGot= 2818572288 MDV= 2817268901 LenX= 2817268901 LenY= 2817265324 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= 1596 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.30027614e+00 -9.24308442e-02 -2.32009240e-01 1 2 3 4 5 6 7 8 8 8 8 7 6 1 1 1 -0.005200708 0.062480403 0.007629204 0.004028934 -0.066663211 -0.001939067 0.027639570 0.028279195 -0.000418357 -0.001147230 -0.002684902 -0.001370462 -0.026071426 -0.018553707 -0.002459875 0.001268691 0.009373799 0.002548594 -0.001719814 -0.007386671 0.000099606 0.001201983 -0.004844905 -0.004089644 0.066663211 0.021652966 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -319.841457352021 -319.841517309940 -0.000059957919 -319.841509891772 0.000007418168 -319.841517877596 -0.000007985824 -319.841508061774 0.000009815822 -319.841507377464 0.000000684311 -319.841508090571 -0.000000713108 -319.841508118550 -0.000000027978 -319.841508119871 -0.000000001322 -319.841508121048 -0.000000001177 -319.841508121425 -0.000000000377 -319.841508121427 -0.000000000002 -319.841508121 12 3.186390373989e+02 -1.111703963616e+03 2.936586829522e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2180894. IVT= 28982 IEndB= 28982 NGot= 2818572288 MDV= 2817268901 LenX= 2817268901 LenY= 2817265324 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= 1596 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.850731 -18.842787 -18.841332 -14.262359 -9.972105 -1.167901 -1.014329 -0.972085 -0.686873 -0.583641 -0.522218 -0.507825 -0.479822 -0.421055 -0.418170 -0.367718 -0.304632 -0.299267 -0.281746 -0.276610 -0.135597 -0.070565 0.036297 0.095774 0.108970 0.154822 0.160005 0.216582 0.230782 0.238684 0.290584 0.419135 0.443780 0.454426 0.545903 0.586891 0.620736 0.622232 0.667255 0.674387 0.745371 0.756726 0.785347 0.864192 0.932822 1.011018 1.028014 1.084196 1.553795 1.610799 1.702819 22.466562 31.084051 41.382989 41.447967 41.508583 29.117002 29.116291 29.116240 22.050594 15.957964 2.552545 2.830973 2.708459 1.927128 2.548512 2.321955 1.798350 2.605791 1.220702 1.423463 2.115930 2.489962 2.468380 2.314735 2.634542 2.972730 3.594727 2.057657 1.534603 3.300048 1.112502 1.484301 1.201065 2.746208 1.651580 2.612288 2.028392 2.694604 2.203199 2.449324 2.365142 2.343721 2.646520 2.627309 2.519727 2.411964 2.406148 2.519525 3.083667 2.825875 2.781331 2.512872 2.712218 4.828439 5.201771 5.304466 57.392535 80.085333 105.854936 105.842601 105.838603 3.186390373989D+02 PT180.400S 2017-04-17T02:33:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 O O O N C H H H -0.150469 -0.148497 -0.123222 0.181505 -0.510159 0.251141 0.255306 0.244394 0.00000 -1.16790 -1.01433 -0.97208 -0.68687 -0.58364 -0.52222 -0.50783 -0.47982 -0.42105 -0.41817 -0.36772 -0.30463 -0.29927 -0.28175 -0.27661 -0.13560 -0.07056 0.03630 0.09577 0.10897 0.15482 0.16001 0.21658 0.23078 0.23868 0.29058 0.41913 0.44378 0.45443 0.54590 0.58689 0.62074 0.62223 0.66725 0.67439 0.74537 0.75673 0.78535 0.86419 0.93282 1.01102 1.02801 1.08420 1.55380 1.61080 1.70282 22.46656 31.08405 41.38299 41.44797 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0.03245 0.00775 0.01225 0.00832 0.00002 -0.00054 -0.00033 -0.00010 -0.00029 0.00433 0.00426 0.00136 -0.00577 -0.00038 0.03094 -0.02178 0.01907 -0.00843 0.11426 0.02903 -0.10483 0.03103 0.03439 -0.15195 -0.00929 0.06644 0.11286 0.02786 -1.25581 -0.66699 -1.68317 -0.84213 -0.38322 -0.11747 0.27450 0.08743 0.07841 0.00540 0.13429 -0.38769 -0.28685 -0.61806 0.01868 -0.29291 -0.22886 -0.45202 0.26529 -0.23833 -1.27111 0.98866 -0.66603 -1.83437 0.90778 0.29301 0.21987 0.27664 -0.19195 0.01790 0.04089 0.02061 -0.01954 -0.00016 -0.00005 -0.00008 -0.00013 -0.00064 0.00421 -0.00273 0.01960 0.09395 0.10941 -0.06869 -0.03410 -0.00065 -0.19934 0.06467 -0.11550 -0.01458 0.03108 0.13021 0.01282 -0.03193 0.03022 0.00060 -0.04544 -0.04425 0.13608 -0.06303 0.05782 -0.01652 0.02493 0.04121 0.01184 0.06129 0.04137 -0.11111 -0.02535 -0.28409 0.13086 0.04031 0.05903 -0.03582 -0.15495 -0.03453 0.41591 -0.26878 0.75708 -1.06785 -0.13943 0.15478 0.19301 0.04245 0.03239 0.00782 0.01232 0.00830 -0.00001 -0.00055 -0.00033 -0.00009 -0.00028 0.00432 0.00427 0.00127 -0.00570 -0.00035 0.03088 -0.02218 -0.01914 -0.00845 -0.11361 0.02998 -0.10578 -0.03156 0.03549 0.15101 -0.00629 -0.06610 0.11455 0.02617 -1.25453 -0.66982 1.68281 -0.84327 0.38314 -0.11664 0.27444 0.08823 -0.07508 0.00794 0.13555 -0.38866 -0.28637 -0.61706 0.06296 0.29376 -0.23041 0.45739 0.25380 -0.22715 -1.26926 0.99462 -0.59152 1.87005 0.88220 0.28745 0.22070 0.27543 -0.19165 0.01767 0.04063 0.02085 -0.01954 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S 1.13278 0.85883 0.98671 0.91824 0.89146 1.08575 1.31127 0.15372 0.36677 0.47498 1.13278 0.85878 0.99853 0.91162 1.32875 0.87217 1.08631 0.40720 0.17653 0.38092 1.13279 0.85875 1.00152 0.91408 0.99928 1.21539 1.06975 0.23548 0.34479 0.35791 1.15988 0.83059 0.94103 0.47038 0.93748 0.93834 0.97502 0.14368 0.11592 0.28228 1.17437 0.81435 0.75739 0.67170 0.74429 0.91437 0.97676 0.07880 0.15297 0.20246 0.50682 0.24886 0.50872 0.24054 0.50870 0.24048 Mulliken charges: 1 1 2 3 4 5 6 7 8 O O O N C H H H -0.180511 -0.153588 -0.129730 0.205397 -0.487456 0.244324 0.250747 0.250817 0.00000 -1.28525248e+00 -1.95729151e-01 -1.41537994e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2668 -0.4975 -0.3598 3.3240 -25.3346 -32.5083 -27.2020 -0.1406 0.2808 -0.5616 3.0137 -4.1600 1.1463 -0.1406 0.2808 -0.5616 -8.0864 1.5526 3.4698 0.7631 -0.2999 -0.4465 2.9786 -1.1549 1.6739 -0.1568 -284.9395 -122.4803 -31.3410 -7.8806 -12.0169 1.8734 -5.2364 -12.0022 -3.9379 -68.3569 -54.3740 -24.7916 -2.7418 -4.4311 2.1902 0 -319.8415081 3.593E-9 3.996E-4 2.2406236,-3.0928382,0.8522146,-0.1045395,0.2087547,-0.4175672 C01 [X(C1H3N1O3)] -1.2852525 -0.1957292 -0.141538 @ -0.000280593 -0.000552126 -0.000174081 -0.000029190 -0.000615767 -0.000134460 0.000571669 0.000472505 0.000048192 -0.000987556 0.000280829 0.000138512 0.000953370 0.000611286 0.000238422 -0.000068473 0.000024978 -0.000021228 -0.000068943 -0.000111400 0.000017012 -0.000090285 -0.000110305 -0.000112370 74.0156 AuxInfo=1/0/N:5,4,2,3,1/E:(3,4)/CRV:3.1,4.1/rA:8OO1O1NCHHH/rB:;;s1s2s3;s1;s5;s5;s5;/rC:;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000011724 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 C1[X(CH3NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 74.0156 0 1 AuxInfo=1/0/N:5,4,2,3,1/E:(3,4)/CRV:3.1,4.1/rA:8OO1O1NCHHH/rB:;;s1s2s3;s1;s5;s5;s5;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9612.inp" -scrdir="/scratch/" chk=000011724-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 000011724 1 2 3 4 5 6 7 8 16 16 16 14 12 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 2 0 1 1 1 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| 0.000974 0.000402 0.005230 0.002529 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.072051e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 179.5647304805 56 132 56 20 20 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 8 8 8 1.00e+00 60 F 0 0 0 0 0 0 0 0 74.0156 AuxInfo=1/0/N:5,4,2,3,1/E:(3,4)/CRV:3.1,4.1/rA:8OO1O1NCHHH/rB:;;s1s2s3;s1;s5;s5;s5;/rC:;;;;;;;; 0.000000 2.379935 0.000000 2.313919 2.296362 0.000000 1.520923 1.270040 1.256076 0.000000 1.482807 2.652150 3.598157 2.486171 0.000000 2.029362 3.728839 4.336984 3.377565 1.101562 0.000000 2.142205 2.626773 3.922976 2.764716 1.102487 1.815459 0.000000 2.142092 2.619945 3.918767 2.759679 1.102375 1.815595 1.808254 0.000000 CH3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 74.0156 AuxInfo=1/0/N:5,4,2,3,1/E:(3,4)/CRV:3.1,4.1/rA:8OO1O1NCHHH/rB:;;s1s2s3;s1;s5;s5;s5;/rC:;;;;;;;; 10.6604904 4.2947756 3.1237829 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= 666 NPrTT= 3517 LenC2= 658 LenP2D= 2688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 56 RedAO= T EigKep= 1.24D-02 NBF= 56 NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 56 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= 8 MxSgA2= 8. 1 Closed 1 0 1 -319.568789638690 -319.657756935491 -0.088967296801 -319.633067648170 0.024689287320 -318.761587287928 0.871480360243 -318.761573226101 0.000014061827 -317.988114087964 0.773459138137 -318.673312888346 -0.685198800382 -317.351754611461 1.321558276885 -319.792739527019 -2.440984915558 -319.705398346577 0.087341180442 -319.593930474644 0.111467871933 -319.825499472143 -0.231568997499 -319.839610809127 -0.014111336984 -319.841183963416 -0.001573154289 -319.841510972109 -0.000327008693 -319.841511773461 -0.000000801352 -319.841511807126 -0.000000033665 -319.841511812012 -0.000000004886 -319.841511812786 -0.000000000773 -319.841511812790 -0.000000000005 -319.841511813 20 3.186390392886e+02 -1.111703943968e+03 2.936586623864e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2180650. IVT= 28738 IEndB= 28738 NGot= 939524096 MDV= 938220953 LenX= 938220953 LenY= 938217376 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= 1596 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= 8. Will process 9 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111 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= 939523956 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2152776. 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= 1596 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 2.67D-15 3.70D-09 XBig12= 1.18D+02 7.92D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 2.67D-15 3.70D-09 XBig12= 1.40D+02 3.54D+00. 24 vectors produced by pass 2 Test12= 2.67D-15 3.70D-09 XBig12= 9.35D-01 2.26D-01. 24 vectors produced by pass 3 Test12= 2.67D-15 3.70D-09 XBig12= 3.49D-04 4.57D-03. 18 vectors produced by pass 4 Test12= 2.67D-15 3.70D-09 XBig12= 1.20D-07 6.58D-05. 5 vectors produced by pass 5 Test12= 2.67D-15 3.70D-09 XBig12= 1.21D-11 8.48D-07. 2 vectors produced by pass 6 Test12= 2.67D-15 3.70D-09 XBig12= 1.48D-15 8.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 121 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 33.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 47.607 1.439 34.661 0.012 0.004 17.466 105.894 12.656 102.149 0.041 0.008 23.854 (Enter /mnt/data/applications/G09/g09/l716.exe) PT60S 2017-04-17T02:34:25.000+02:00 -18.85073 -18.84279 -18.84133 -14.26236 -9.97211 -1.16790 -1.01433 -0.97209 -0.68687 -0.58364 -0.52222 -0.50783 -0.47982 -0.42105 -0.41817 -0.36772 -0.30463 -0.29927 -0.28175 -0.27661 -0.13560 -0.07057 0.03629 0.09577 0.10897 0.15482 0.16001 0.21657 0.23078 0.23868 0.29058 0.41914 0.44378 0.45442 0.54591 0.58689 0.62074 0.62224 0.66726 0.67440 0.74536 0.75673 0.78536 0.86420 0.93282 1.01103 1.02801 1.08419 1.55378 1.61080 1.70281 22.46656 31.08405 41.38299 41.44796 41.50858 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 O O O N C H H H -0.180521 -0.153588 -0.129728 0.205409 -0.487444 0.244321 0.250736 0.250814 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 O O O N C -0.180521 -0.153588 -0.129728 0.205409 0.258428 0.00000 1.29221327e+00 2.00862903e-01 -1.29842622e-03 4.76074393e+01 1.43888700e+00 3.46605620e+01 1.16860427e-02 3.93065378e-03 1.74658280e+01 -12.7695 -0.0017 -0.0013 -0.0009 7.8588 8.8322 132.5698 174.3871 294.0260 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 132.5517 174.3779 294.0245 490.6543 577.9953 643.8891 753.3832 925.4800 1103.6124 1120.1527 1167.9766 1407.0995 1433.3943 1462.8196 1526.4195 3001.5849 3114.8239 3132.7671 1.9743 1.5373 4.0278 9.0363 5.9910 13.8677 13.3507 7.5780 1.2577 1.4664 11.8176 1.1509 1.0497 1.0713 10.6235 1.0276 1.1059 1.1046 0.0204 0.0275 0.2052 1.2817 1.1792 3.3875 4.4646 3.8242 0.9025 1.0841 9.4983 1.3426 1.2707 1.3506 14.5836 5.4547 6.3216 6.3871 2.2640 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