Gaussian 09 GINC-KIMIK2066 CBGUSER 000138256 EM64L-G09RevD.01 12-Jul-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 66.0382 0 1 AuxInfo=1/0/N:3,5,4,2,1/CRV:1.3,2.2,3.2,4.1,5.1/rA:6O1N1C3C2C2H/rB:;;s1s3;s2s3;s3;/rC:;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17752.inp" -scrdir="/scratch/" chk=000138256.chk nprocshared=4 mem=3GB #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 000138256 1 2 3 4 5 6 16 14 12 12 12 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 0 2 0 0 0 1 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 1 2 3 3 3 4 5 4 5 6 1.1762 1.1605 1.2976 1.4162 1.0831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 4 4 5 3 3 3 5 6 6 118.8132 121.0741 120.1127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A4 A5 A6 A7 1 2 1 2 4 5 4 5 3 3 3 3 2 1 2 1 -1 -1 -2 -2 180.1515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.2861 180.0 179.9781 D1 4 3 6 5 -179.9202 estimate|D2E/DX2 3.00e-01 1.00e-07 1.00e-06 23 100 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 6 6 6 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= 528 NPrTT= 2883 LenC2= 516 LenP2D= 2212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 52 RedAO= T EigKep= 4.95D-03 NBF= 52 NBsUse= 52 1.00D-06 EigRej= -1.00D+00 NBFU= 52 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01875 0.02507 0.04389 0.07692 0.08160 0.13634 0.16699 0.35439 0.42439 0.65181 1.04428 1.21604 RFO step: Lambda=-4.80523507D-08. 1 2 0.00053623 0.00000012 0.00000018 0.00000016 R1 R2 R3 R4 R5 A1 A2 A3 A4 A5 A6 A7 D1 2.26568 2.26421 2.54150 2.69341 2.07187 2.14410 2.05072 2.08836 3.16317 3.17227 3.14156 3.14153 -3.14153 -0.00007 -0.00002 0.00001 0.00003 0.00001 0.00008 0.00001 -0.00009 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00012 0.00007 0.00008 0.00037 -0.00019 -0.00018 0.00008 0.00023 -0.00002 -0.00003 0.00007 -0.00008 -0.00007 -0.00012 -0.00002 -0.00002 0.00027 0.00018 -0.00046 -0.00007 -0.00019 0.00007 0.00017 -0.00015 -0.00008 -0.00004 0.00000 0.00004 0.00007 0.00064 -0.00001 -0.00063 0.00001 0.00004 0.00005 0.00014 -0.00009 2.26561 2.26418 2.54149 2.69345 2.07193 2.14475 2.05071 2.08773 3.16318 3.17232 3.14161 3.14167 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000042 0.000839 0.000536 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.543638e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 1 2 3 3 3 4 5 4 5 6 1.1989 1.1982 1.3449 1.4253 1.0964 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 4 4 5 3 3 3 5 6 6 122.848 117.4975 119.6545 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A4 A5 A6 A7 1 2 1 2 4 5 4 5 3 3 3 3 2 1 2 1 -1 -1 -2 -2 181.2363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.7579 179.9983 179.9962 1 0 0 0 0 0 0 66.0382 AuxInfo=1/0/N:3,5,4,2,1/CRV:1.3,2.2,3.2,4.1,5.1/rA:6O1N1C3C2C2H/rB:;;s1s3;s2s3;s3;/rC:;;;;;; 0.000000 4.352232 0.000000 2.473792 2.576644 0.000000 1.176233 3.399799 1.297562 0.000000 3.392596 1.160496 1.416156 2.336750 0.000000 3.170600 3.255984 1.083065 2.075433 2.171989 0.000000 27.3502208 2.8966592 2.6192543 -1.09728 -0.86719 -0.78842 -0.58088 -0.51544 -0.48221 -0.45220 -0.42614 -0.35090 -0.32328 -0.31246 -0.24895 -0.12933 -0.05678 -0.01629 0.04935 0.06396 0.11082 0.14098 0.21586 0.22246 0.26608 0.28291 0.30974 0.32449 0.34762 0.36201 0.38826 0.45409 0.47257 0.54821 0.58528 0.62573 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6PY 6PZ 6 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S 1.13261 0.85900 1.00259 0.81026 1.08322 1.04552 1.23516 0.21278 0.27770 0.38436 1.16038 0.82965 0.95117 0.73042 1.01252 0.86201 0.86132 0.16337 0.18647 0.22380 1.17397 0.81457 0.72074 0.43739 0.84744 0.94082 0.98161 0.03254 0.11001 0.29453 1.17471 0.81383 0.82034 0.17551 0.87716 0.72827 0.86254 0.06903 0.09961 0.14822 1.17453 0.81401 0.78183 0.26892 0.91116 0.84659 0.81484 0.14850 0.19689 0.19363 0.49343 0.20855 -2.5494 -2.3663 0.0017 3.4783 -37.1421 -24.7828 -27.9643 -0.7308 0.0001 -0.0039 -7.1790 5.1803 1.9988 -0.7308 0.0001 -0.0039 -17.3276 -3.5039 -0.0019 -2.6721 -9.2727 0.0008 -1.4527 2.0039 0.0063 0.0008 -493.7976 -60.3210 -27.2808 -7.8359 0.0031 -2.7739 -0.0100 0.0014 0.0035 -86.3616 -74.6444 -17.8654 0.0010 0.0002 -0.8543 0 0 0 0 0 0 66.0382 AuxInfo=1/0/N:3,5,4,2,1/CRV:1.3,2.2,3.2,4.1,5.1/rA:6O1N1C3C2C2H/rB:;;s1s3;s2s3;s3;/rC:;;;;;; 0.000000 4.567150 0.000000 2.543703 2.623154 0.000000 1.198949 3.549580 1.344902 0.000000 3.535063 1.198171 1.425290 2.433041 0.000000 3.193328 3.295235 1.096385 2.091036 2.186282 0.000000 30.3618700 2.6381572 2.4272521 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= 52 52 52 52 52 MxSgAt= 6 MxSgA2= 6. 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 6 6 6 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 6 6 6 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 6 6 6 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 6 6 6 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 6 6 6 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 6 6 6 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 6 6 6 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 6 6 6 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= 528 NPrTT= 2883 LenC2= 515 LenP2D= 2194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 52 RedAO= T EigKep= 5.36D-03 NBF= 52 NBsUse= 52 1.00D-06 EigRej= -1.00D+00 NBFU= 52 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= 52 52 52 52 52 MxSgAt= 6 MxSgA2= 6. 1 Closed 1 0 1 -244.419812753526 -244.435430283569 -0.015617530043 -244.473112954997 -0.037682671428 -244.236656547603 0.236456407394 -244.491695375283 -0.255038827680 -244.512614546549 -0.020919171267 -244.514576440486 -0.001961893936 -244.514685966724 -0.000109526239 -244.514692970271 -0.000007003547 -244.514693392038 -0.000000421767 -244.514691740338 0.000001651700 -244.514691741979 -0.000000001641 -244.514691740270 0.000000001709 -244.514691742950 -0.000000002679 -244.514691743043 -0.000000000093 -244.514691743047 -0.000000000004 -244.514691743047 0.000000000000 -244.514691743 17 2.437241395205e+02 -8.216261751280e+02 2.082316256880e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1850675. IVT= 27298 IEndB= 27298 NGot= 402653184 MDV= 401675756 LenX= 401675756 LenY= 401672611 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= 1378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00301483e+00 -9.30978275e-01 6.87273713e-04 1 2 3 4 5 6 8 7 6 6 6 1 -0.036481313 0.022428908 -0.000009149 0.071915523 0.039528006 -0.000002239 0.041568939 -0.021655008 0.000053772 -0.017791582 0.003992174 -0.000001942 -0.058177174 -0.036710020 -0.000025000 -0.001034392 -0.007584058 -0.000015441 0.071915523 0.029710120 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -244.521584843885 -244.521681331436 -0.000096487552 -244.521680787235 0.000000544201 -244.521681344382 -0.000000557147 -244.521682890822 -0.000001546441 -244.521682981125 -0.000000090303 -244.521682993869 -0.000000012744 -244.521682993951 -0.000000000082 -244.521682993979 -0.000000000028 -244.521682993979 0.000000000000 -244.521682994 10 2.433230322868e+02 -8.146510385010e+02 2.050003702794e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1850675. IVT= 27298 IEndB= 27298 NGot= 402653184 MDV= 401675756 LenX= 401675756 LenY= 401672611 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= 1378 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 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 -18.890551 -14.030930 -10.081029 -9.986208 -9.974407 -1.087269 -0.852739 -0.775704 -0.584235 -0.508680 -0.482413 -0.444916 -0.424365 -0.344725 -0.317578 -0.315692 -0.247299 -0.138534 -0.072660 -0.034150 0.035024 0.049682 0.106017 0.139430 0.211954 0.224022 0.260973 0.277559 0.309951 0.315397 0.353935 0.365383 0.383935 0.424614 0.466967 0.537588 0.579562 0.615795 0.689457 0.750124 0.777936 0.821593 0.852965 0.943723 1.200804 1.277243 1.503468 22.213175 22.494633 22.601201 31.458664 41.371769 29.116492 22.048280 15.952316 15.956835 15.951324 2.838010 2.196262 1.768366 1.811110 1.444290 2.299221 1.741974 1.950404 1.392142 1.995305 1.481034 1.718150 2.128462 2.026223 1.854159 1.943805 1.963935 1.217273 1.190290 1.910558 1.150838 1.080171 1.544063 1.264589 1.714925 1.367237 1.545942 1.765762 2.044573 1.357094 2.123800 2.023233 1.982026 2.587807 3.312785 3.671882 3.915993 3.048906 3.770087 2.644496 3.910345 4.935340 57.404404 57.410027 57.393901 80.061342 105.847062 2.433230322868D+02 PT119S 2017-07-12T16:49:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 O N C C C H -0.043182 0.018890 -0.353620 0.230791 -0.150896 0.298016 0.00000 -1.08727 -0.85274 -0.77570 -0.58423 -0.50868 -0.48241 -0.44492 -0.42437 -0.34473 -0.31758 -0.31569 -0.24730 -0.13853 -0.07266 -0.03415 0.03502 0.04968 0.10602 0.13943 0.21195 0.22402 0.26097 0.27756 0.30995 0.31540 0.35394 0.36538 0.38393 0.42461 0.46697 0.53759 0.57956 0.61579 0.68946 0.75012 0.77794 0.82159 0.85296 0.94372 1.20080 1.27724 1.50347 22.21317 22.49463 22.60120 31.45866 41.37177 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 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 -18.89055 -14.03093 -10.08103 -9.98621 -9.97441 -1.08727 -0.85274 -0.77570 -0.58423 -0.50868 -0.48241 -0.44492 -0.42437 -0.34473 -0.31758 -0.31569 -0.24730 -0.13853 -0.07266 -0.03415 0.03502 0.04968 0.10602 0.13943 0.21195 0.22402 0.26097 0.27756 0.30995 0.31540 0.35394 0.36538 0.38393 0.42461 0.46697 0.53759 0.57956 0.61579 0.68946 0.75012 0.77794 0.82159 0.85296 0.94372 1.20080 1.27724 1.50347 22.21317 22.49463 22.60120 31.45866 41.37177 0.58053 0.00000 -0.00009 0.00000 0.00000 -0.12385 0.00480 0.02325 -0.03313 0.03207 0.06025 0.00000 0.00123 0.00000 -0.00051 -0.00047 0.00000 -0.00039 0.00000 0.00597 0.04534 0.00000 0.03154 0.01288 -0.01462 0.00000 0.01626 0.01418 0.00000 -0.00630 0.00000 -0.00477 -0.00267 -0.00798 -0.01031 -0.03767 0.00000 0.00496 0.00000 -0.02102 0.02932 0.00796 -0.00312 -0.00505 -0.00472 -0.00298 0.14759 -0.00551 0.00460 0.00105 0.00047 -1.73058 0.45933 0.00000 -0.00008 0.00001 -0.00001 -0.16507 0.00646 0.03127 -0.04467 0.04305 0.08068 0.00000 0.00160 0.00000 -0.00077 -0.00077 0.00000 -0.00053 0.00000 0.00803 0.06127 0.00000 0.04195 0.01706 -0.02047 0.00000 0.02188 0.01652 0.00000 -0.00768 0.00000 -0.00630 -0.00119 -0.01051 -0.01406 -0.05105 0.00000 0.00797 0.00000 -0.03134 0.04372 0.01177 -0.00356 -0.00732 -0.00773 -0.00485 0.24751 0.00180 -0.00153 -0.00044 -0.00032 1.88496 0.00853 0.00002 0.00033 0.00003 0.00007 0.48872 -0.02021 -0.09780 0.13902 -0.12952 -0.23796 0.00000 -0.00369 0.00000 0.00387 0.00488 0.00000 0.00171 0.00001 -0.02220 -0.17639 0.00000 -0.10812 -0.04065 0.07180 0.00001 -0.06128 0.01046 0.00000 0.00449 0.00000 0.01517 -0.05427 0.02126 0.04312 0.14720 0.00000 -0.05644 0.00002 0.16962 -0.23656 -0.06283 -0.00662 0.03768 0.05837 0.03803 -2.15357 -0.00417 -0.00091 0.00143 -0.00150 -0.44895 -0.00640 -0.00011 -0.00186 -0.00090 -0.00045 0.30357 -0.00510 -0.03670 0.12113 -0.16113 -0.33806 0.00000 -0.01218 0.00000 -0.00356 -0.01032 0.00000 0.00274 0.00002 -0.10466 -0.82846 0.00001 -0.68761 -0.33239 0.21890 0.00001 -0.35325 -0.74357 -0.00011 0.28163 0.00019 0.17309 0.58423 0.16787 0.18494 0.43103 0.00000 0.10619 -0.00001 0.19522 -0.25101 0.09974 0.20038 -0.14673 -0.00621 -0.03167 4.00226 0.06479 -0.00684 0.00780 0.00794 0.50222 0.00167 0.00000 -0.00060 -0.00008 0.00006 0.20330 -0.00300 -0.00122 -0.07332 0.27529 0.41157 0.00003 0.29754 -0.00001 -0.00874 0.03834 -0.00002 -0.22975 0.00000 -0.08837 -0.26801 -0.00001 -0.05666 -0.08587 0.13336 0.00002 0.06993 0.28079 0.00003 -0.10583 -0.00005 0.02694 -0.33844 0.05487 0.04047 -0.14866 0.00000 -0.17160 0.00002 0.08957 -0.77999 -0.07986 0.00208 0.23050 -0.11649 0.00750 0.12049 0.02992 -0.02539 -0.00725 -0.00011 -0.00331 -0.00090 0.00001 0.00038 0.00006 -0.00008 -0.10896 0.00194 0.00130 0.07587 0.07278 -0.33256 0.00021 0.49898 -0.00009 -0.06811 -0.00872 -0.00014 -0.43931 -0.00014 -0.02828 0.14358 -0.00008 0.02675 -0.03643 -0.17282 -0.00005 0.13092 -0.15381 -0.00008 0.16007 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-0.00005 0.00019 -0.37861 -0.00013 0.00005 0.59917 0.00027 0.42000 0.00006 -0.00005 0.00001 -0.00011 -0.00002 0.25704 -0.00009 -0.04822 -0.00008 0.00001 -0.00022 -0.00007 -0.00009 -0.00001 0.00006 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00429 -0.00181 -0.00440 0.00513 0.01842 -0.02695 -0.01180 0.00280 -0.00484 0.02971 0.00000 0.02441 0.00000 0.14394 -0.11067 -0.00001 -0.00430 0.00001 0.22193 -0.37886 0.00005 -0.88099 1.24657 -0.03436 0.00011 1.81119 0.92303 -0.00010 1.35852 -0.00013 -0.62715 1.14994 0.59651 -1.18726 0.05746 -0.00003 1.11078 -0.00011 -0.58387 -0.20710 -0.39265 1.14721 1.63498 1.69489 -2.51380 -0.03201 0.05684 -0.17560 0.23173 -0.28926 0.00244 0.00042 0.00222 -0.00214 -0.00119 0.00376 -0.00663 -0.01385 0.01109 -0.01225 0.02076 -0.01685 0.00001 0.01117 0.00005 0.12378 0.14033 -0.00004 0.01321 -0.00006 -0.23491 0.01224 0.00033 -0.45693 1.07158 -0.38297 0.00012 0.03530 0.18285 -0.00047 1.64111 -0.00093 -0.29042 -1.29096 -1.02179 -0.96594 0.28467 -0.00065 -1.96223 0.00013 -0.29623 1.10452 -0.94676 0.73206 1.44599 -0.19726 -1.23780 -0.35509 0.03125 -0.16440 0.09655 -0.14677 -0.03463 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.02206 -0.00001 0.13045 -0.00005 -0.00006 -0.10303 0.00000 -0.17740 0.00009 -0.00003 0.69947 0.00025 -0.00048 0.00002 0.39756 -0.00002 -0.00007 -0.83267 -0.00076 -1.48768 0.00063 0.00068 0.00049 0.00049 -0.00013 -1.48205 0.00086 -0.13702 0.00013 -0.00042 0.00034 -0.00033 -0.00053 0.00017 0.00059 0.00014 -0.00002 0.00006 -0.00004 0.00007 0.00001 0.00007 0.00002 -0.00040 -0.00003 -0.00045 -0.00031 0.01896 0.09062 0.04125 -0.21690 0.09423 0.00000 0.15085 0.00000 0.00239 0.09791 0.00000 0.13398 -0.00001 -0.08757 0.05315 -0.00001 -0.04717 -0.04055 0.00317 0.00000 0.03418 0.10380 0.00000 0.04294 0.00008 0.21695 0.19367 0.00451 0.09406 -0.05461 -0.00001 0.05854 -0.00003 0.03642 0.11605 -0.09510 0.39737 0.06314 -1.50938 -0.00686 -0.07127 0.02884 0.00729 -0.00748 -0.00062 -0.00250 -0.00032 -0.00029 0.00129 0.00037 0.00166 0.00862 0.00877 -0.00265 0.01168 -0.13101 0.06357 0.00000 0.05586 0.00000 0.00374 0.05506 -0.00001 0.37758 -0.00002 -0.38311 0.41891 -0.00004 -0.54892 -1.05249 -0.04984 0.00008 1.19405 1.44849 -0.00003 0.53602 0.00079 2.01068 1.41585 1.90039 1.14147 -0.37860 -0.00004 1.09818 -0.00016 0.85641 -0.08116 -0.04822 -1.88097 -0.09121 4.08512 0.26879 0.34669 -0.09403 -0.02874 0.02289 0.02408 0.02257 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S 1.13267 0.85895 1.00554 0.82150 1.07474 1.03515 1.23144 0.21098 0.29225 0.39023 1.16047 0.82960 0.95755 0.75895 1.00041 0.83860 0.85573 0.17116 0.20016 0.23731 1.17405 0.81462 0.72299 0.44802 0.82941 0.92646 0.96966 0.02592 0.10496 0.30931 1.17479 0.81387 0.82336 0.22184 0.87686 0.69157 0.85030 0.06341 0.10608 0.15628 1.17459 0.81405 0.78597 0.28375 0.90403 0.82738 0.80114 0.13240 0.20093 0.19859 0.48925 0.22080 Mulliken charges: 1 1 2 3 4 5 6 O N C C C H -0.053438 -0.009950 -0.325388 0.221655 -0.122836 0.289956 0.00000 -1.03813394e+00 -8.72817084e-01 3.78786556e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6387 -2.2185 0.0010 3.4474 -37.9664 -24.8197 -28.3231 -0.6480 0.0003 -0.0016 -7.5967 5.5500 2.0467 -0.6480 0.0003 -0.0016 -18.7354 -2.7186 -0.0087 -2.8589 -8.6245 0.0008 -1.6149 2.1493 0.0012 0.0007 -545.9825 -56.9712 -28.0667 -7.3772 0.0077 -2.2708 0.0014 0.0048 0.0096 -91.5938 -81.7794 -17.2868 0.0033 0.0015 -0.7713 0 -244.521683 3.142E-9 4.553E-5 -5.6479684,4.126322,1.5216465,-0.4817549,0.000225,-0.001223 C01 [X(C3H1N1O1)] -1.0381339 -0.8728171 0.0003788 @ 0.000063151 -0.000026418 -0.000001451 -0.000014799 -0.000005429 0.000001787 -0.000084504 0.000080150 0.000003206 -0.000091363 0.000006044 0.000001802 0.000077714 -0.000041256 -0.000004193 0.000049801 -0.000013090 -0.000001150 66.0382 AuxInfo=1/0/N:3,5,4,2,1/CRV:1.3,2.2,3.2,4.1,5.1/rA:6O1N1C3C2C2H/rB:;;s1s3;s2s3;s3;/rC:;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000138256 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 12 C1[X(C3HNO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 66.0382 0 1 AuxInfo=1/0/N:3,5,4,2,1/CRV:1.3,2.2,3.2,4.1,5.1/rA:6O1N1C3C2C2H/rB:;;s1s3;s2s3;s3;/rC:;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19978.inp" -scrdir="/scratch/" chk=000138256-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 000138256 1 2 3 4 5 6 16 14 12 12 12 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 0 2 0 0 0 1 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| 0.000091 0.000046 0.001204 0.000631 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.337973e-08 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 121.8059615422 52 124 52 17 17 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 6 6 6 1.00e+00 60 F 0 0 0 0 0 0 66.0382 AuxInfo=1/0/N:3,5,4,2,1/CRV:1.3,2.2,3.2,4.1,5.1/rA:6O1N1C3C2C2H/rB:;;s1s3;s2s3;s3;/rC:;;;;;; 0.000000 4.567150 0.000000 2.543703 2.623153 0.000000 1.198949 3.549580 1.344902 0.000000 3.535064 1.198170 1.425289 2.433041 0.000000 3.193327 3.295235 1.096385 2.091035 2.186282 0.000000 C3HNO C1 1 C1 1 C1 1 0 0 0 0 0 0 66.0382 AuxInfo=1/0/N:3,5,4,2,1/CRV:1.3,2.2,3.2,4.1,5.1/rA:6O1N1C3C2C2H/rB:;;s1s3;s2s3;s3;/rC:;;;;;; 30.3619024 2.6381572 2.4272523 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= 528 NPrTT= 2883 LenC2= 515 LenP2D= 2194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 52 RedAO= T EigKep= 5.36D-03 NBF= 52 NBsUse= 52 1.00D-06 EigRej= -1.00D+00 NBFU= 52 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= 52 52 52 52 52 MxSgAt= 6 MxSgA2= 6. 1 Closed 1 0 1 -244.422782988442 -244.397791894840 0.024991093602 -244.407605539609 -0.009813644769 -244.257862159232 0.149743380377 -244.514966244445 -0.257104085213 -244.520229908799 -0.005263664354 -244.521416778625 -0.001186869826 -244.521681304118 -0.000264525493 -244.521682908147 -0.000001604029 -244.521682745658 0.000000162489 -244.521682716602 0.000000029057 -244.521682750529 -0.000000033928 -244.521682750979 -0.000000000450 -244.521682751542 -0.000000000563 -244.521682751650 -0.000000000108 -244.521682751662 -0.000000000012 -244.521682751662 0.000000000000 -244.521682752 17 2.433230325900e+02 -8.146510573396e+02 2.050003804557e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1850759. IVT= 27382 IEndB= 27382 NGot= 402653184 MDV= 401675672 LenX= 401675672 LenY= 401672527 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= 1378 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= 6. Will process 7 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111 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= 402653068 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1823713. 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= 1378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 18 vectors produced by pass 0 Test12= 2.83D-15 4.76D-09 XBig12= 2.10D+02 1.23D+01. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 2.83D-15 4.76D-09 XBig12= 1.14D+02 3.75D+00. 18 vectors produced by pass 2 Test12= 2.83D-15 4.76D-09 XBig12= 4.52D-01 2.25D-01. 18 vectors produced by pass 3 Test12= 2.83D-15 4.76D-09 XBig12= 5.97D-04 6.92D-03. 17 vectors produced by pass 4 Test12= 2.83D-15 4.76D-09 XBig12= 2.37D-07 1.13D-04. 6 vectors produced by pass 5 Test12= 2.83D-15 4.76D-09 XBig12= 3.78D-11 1.37D-06. 2 vectors produced by pass 6 Test12= 2.83D-15 4.76D-09 XBig12= 6.83D-15 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 97 with 21 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 37.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.696 -0.403 28.466 0.000 0.000 16.386 179.671 -5.090 55.536 0.002 0.000 21.274 (Enter /mnt/data/applications/G09/g09/l716.exe) PT36S 2017-07-12T16:50:01.000+02:00 -18.89055 -14.03093 -10.08103 -9.98621 -9.97441 -1.08727 -0.85274 -0.77570 -0.58423 -0.50868 -0.48241 -0.44492 -0.42436 -0.34473 -0.31758 -0.31569 -0.24730 -0.13853 -0.07266 -0.03415 0.03502 0.04968 0.10602 0.13943 0.21195 0.22402 0.26097 0.27756 0.30995 0.31540 0.35394 0.36538 0.38394 0.42461 0.46697 0.53759 0.57956 0.61579 0.68946 0.75012 0.77794 0.82159 0.85297 0.94372 1.20080 1.27724 1.50347 22.21317 22.49463 22.60120 31.45866 41.37177 1-A. Mulliken charges: 1 1 2 3 4 5 6 O N C C C H -0.053438 -0.009951 -0.325388 0.221657 -0.122834 0.289955 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 O N C C C -0.053438 -0.009951 -0.035433 0.221657 -0.122834 0.00000 1.02650924e+00 8.86460255e-01 1.76462361e-05 6.76960556e+01 -4.03214122e-01 2.84659717e+01 2.17930009e-04 -2.85772265e-05 1.63863999e+01 -4.2305 0.0008 0.0009 0.0012 3.0222 6.0066 141.9230 397.4345 400.8436 1 2 3 4 5 6 7 8 9 10 11 12 A|A|A|A|A|A|A|A|A|A|A|A 141.9229 397.4344 400.8436 469.4181 627.0717 641.9139 936.4851 1120.0077 1346.1814 2118.0260 2182.8863 3138.1719 11.7088 2.6299 7.7086 9.1997 12.0933 2.1723 7.7053 1.4684 3.3619 12.4244 12.4918 1.0859 0.1390 0.2448 0.7298 1.1944 2.8018 0.5274 3.9814 1.0853 3.5896 32.8389 35.0702 6.3009 5.1290 7.1249 1.0566 0.9858 0.9080 64.2303 1.6413 8.2616 1.2277 586.5863 46.3910 25.9067 8 7 6 6 6 1 0.38 0.32 0.00 -0.41 0.36 0.00 -0.01 -0.43 0.00 0.11 -0.19 0.00 -0.13 -0.19 0.00 0.01 -0.41 0.00 0.00 0.00 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