Gaussian 09 GINC-KIMIK2133 CBGUSER 000000713 EM64L-G09RevD.01 13-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 42.0168 0 1 AuxInfo=1/0/N:3,2,1/CRV:1.3,3.1/rA:6O1NC3HHH/rB:;s1s2;s2;s2;s3;/rC:;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12535.inp" -scrdir="/scratch/" chk=000000713.chk nprocshared=8 mem=31GB #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 000000713 1 2 3 4 5 6 16 14 12 1 1 1 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 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 2 2 3 3 3 4 5 6 1.2239 1.3705 1.0145 1.0147 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 3 3 4 1 1 2 2 2 2 3 3 3 4 5 5 2 6 6 121.2848 121.6983 117.0169 126.3357 122.3965 111.2678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 4 4 5 5 2 2 2 2 3 3 3 3 1 6 1 6 -0.0066 179.999 179.9934 -0.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 25 100 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= 300 NPrTT= 1557 LenC2= 300 LenP2D= 1334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 36 RedAO= T EigKep= 1.29D-02 NBF= 36 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 36 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02082 0.02082 0.02083 0.12461 0.16044 0.16276 0.21676 0.34074 0.45227 0.45494 0.51983 0.81898 RFO step: Lambda=-6.86712196D-06 EMin= 2.08169297D-02 1 2 3 0.00329760 0.00000994 0.00000000 0.00001004 0.00000088 0.00000088 R1 R2 R3 R4 R5 A1 A2 A3 A4 A5 A6 D1 D2 D3 D4 2.37731 2.61554 1.92960 1.92644 2.11008 2.08737 2.11671 2.07911 2.17644 2.15435 1.95240 -0.00035 -3.14119 3.14117 0.00033 0.00085 -0.00069 -0.00026 -0.00025 -0.00083 -0.00060 0.00032 0.00028 -0.00011 -0.00036 0.00048 0.00003 -0.00003 0.00003 -0.00003 0.00240 -0.00014 -0.00011 0.00004 -0.00069 -0.00291 -0.00019 0.00310 -0.00218 0.00004 0.00214 -0.00011 0.00013 -0.00013 0.00011 -0.00024 -0.00120 -0.00045 -0.00060 -0.00203 -0.00253 0.00249 0.00004 0.00082 -0.00259 0.00177 0.00183 -0.00196 0.00214 -0.00166 0.00216 -0.00134 -0.00056 -0.00056 -0.00272 -0.00543 0.00230 0.00314 -0.00136 -0.00256 0.00391 0.00173 -0.00183 0.00201 -0.00155 2.37947 2.61420 1.92904 1.92588 2.10737 2.08193 2.11900 2.08225 2.17508 2.15179 1.95631 0.00138 3.14017 -3.14000 -0.00121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000851 0.000443 0.008138 0.003298 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.611777e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 1 2 2 2 3 3 3 4 5 6 1.258 1.3841 1.0211 1.0194 1.1166 -DE/DX = 0.0009|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0008 A1 A2 A3 A4 A5 A6 3 3 4 1 1 2 2 2 2 3 3 3 4 5 5 2 6 6 119.5973 121.2783 119.1244 124.7008 123.435 111.8642 -DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0005 D1 D2 D3 4 4 5 2 2 2 3 3 3 1 6 1 -0.02 180.0233 -180.0243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 42.0168 AuxInfo=1/0/N:3,2,1/CRV:1.3,3.1/rA:6O1NC3HHH/rB:;s1s2;s2;s2;s3;/rC:;;;;;; 0.000000 2.315994 0.000000 1.223854 1.370524 0.000000 2.625195 1.014506 2.086051 0.000000 3.214092 1.014689 2.090301 1.730330 0.000000 2.038801 2.046404 1.101801 2.977000 2.309132 0.000000 74.8599024 10.9866829 9.5806025 -0.57815 -0.51062 -0.43528 -0.36583 -0.35362 -0.24025 -0.20961 -0.02087 0.05538 0.08967 0.14248 0.19587 0.27205 0.29281 0.30123 0.41922 0.46987 0.47979 0.57411 0.59658 0.72076 0.79402 0.81014 0.88811 0.98146 1.01566 1.19659 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0.04132 -0.09816 -0.08020 -0.01100 0.00000 0.06873 0.09753 -0.26504 0.00000 -0.08875 0.07778 -0.09707 -0.00001 -0.18209 -0.27811 0.27338 -0.67917 -0.94038 0.73195 0.25881 0.04660 0.01236 0.01462 0.00043 0.00023 0.00382 0.00363 0.01395 0.03889 -0.02694 0.08351 0.00001 0.14731 -0.00002 0.30425 -0.00006 -0.00305 -0.42316 -1.19960 0.76318 -0.00010 1.99172 1.33120 -1.11923 -0.00002 -0.39651 -0.29405 -0.65197 0.00014 -1.23520 -0.30146 -0.79046 2.76720 1.23204 -1.54194 -1.00565 -0.16865 -0.01291 -0.06215 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 H 1S 2S 5 H 1S 2S 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 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 H 1S|2S|5 H 1S|2S|6 H 1S|2S 1.13248 0.85926 0.97581 0.83110 1.11717 1.26400 1.01608 0.26892 0.38190 0.37271 1.15916 0.83135 0.83506 0.67537 0.97378 0.99156 1.17927 0.15545 0.20948 0.54246 1.17454 0.81448 0.79992 0.32347 0.84504 0.95588 0.72563 0.06320 0.16702 0.16386 0.49122 0.17927 0.49481 0.18874 0.51834 0.32223 -4.2006 -0.7695 -0.0001 4.2705 -17.0689 -15.0663 -18.9256 -1.1808 0.0001 0.0004 -0.0487 1.9540 -1.9053 -1.1808 0.0001 0.0004 -9.5438 2.0062 0.0002 -1.7478 -0.2911 -0.0005 3.3370 0.3003 0.0001 -0.0005 -105.9891 -30.9240 -17.2193 3.1671 0.0012 -2.5944 0.0001 -0.0001 -0.0005 -22.5472 -25.3705 -9.2141 0.0006 -0.0004 0.7104 0 0 0 0 0 0 42.0168 AuxInfo=1/0/N:3,2,1/CRV:1.3,3.1/rA:6O1NC3HHH/rB:;s1s2;s2;s2;s3;/rC:;;;;;; 0.000000 2.341113 0.000000 1.258020 1.384085 0.000000 2.608697 1.021102 2.086718 0.000000 3.247389 1.019428 2.102396 1.759304 0.000000 2.092223 2.076922 1.116608 3.001983 2.335041 0.000000 70.3821047 10.7857903 9.3525480 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= 36 36 36 36 36 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 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= 300 NPrTT= 1557 LenC2= 300 LenP2D= 1331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 36 RedAO= T EigKep= 1.37D-02 NBF= 36 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 36 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= 36 36 36 36 36 MxSgAt= 6 MxSgA2= 6. 1 Closed 1 0 1 -169.579333138956 -169.477420721229 0.101912417727 -169.648981281986 -0.171560560757 -169.674514238950 -0.025532956963 -169.681223615558 -0.006709376609 -169.682507921053 -0.001284305494 -169.682550017812 -0.000042096760 -169.682550116836 -0.000000099024 -169.682557803504 -0.000007686668 -169.682557804673 -0.000000001169 -169.682557805873 -0.000000001201 -169.682557808209 -0.000000002335 -169.682557808230 -0.000000000021 -169.682557808234 -0.000000000004 -169.682557808 14 1.691199458312e+02 -5.393876191008e+02 1.300648670558e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1105571. IVT= 22954 IEndB= 22954 NGot= 4160749568 MDV= 4160504504 LenX= 4160504504 LenY= 4160502767 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= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.65262796e+00 -3.02743510e-01 -2.41331899e-05 1 2 3 4 5 6 8 7 6 1 1 1 0.042898865 0.027854315 0.000006132 -0.012529239 0.004833148 0.000003388 -0.029298438 -0.024212313 -0.000012305 0.002730058 0.006276238 -0.000000638 -0.001904221 -0.004362385 0.000001150 -0.001897026 -0.010389003 0.000002273 0.042898865 0.015674080 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -169.684673502573 -169.684719386811 -0.000045884238 -169.684688992453 0.000030394358 -169.684735172215 -0.000046179762 -169.684735997542 -0.000000825327 -169.684739944875 -0.000003947333 -169.684739942446 0.000000002429 -169.684739949394 -0.000000006947 -169.684739949903 -0.000000000510 -169.684739950648 -0.000000000744 -169.684739950677 -0.000000000029 -169.684739950677 -0.000000000001 -169.684739951 12 1.689413583990e+02 -5.372201935919e+02 1.291136621162e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1105571. IVT= 22954 IEndB= 22954 NGot= 4160749568 MDV= 4160504504 LenX= 4160504504 LenY= 4160502767 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= 666 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 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 -18.742046 -14.032500 -10.005241 -0.949853 -0.835607 -0.575698 -0.509984 -0.433530 -0.358116 -0.351869 -0.238435 -0.209022 -0.031025 0.051171 0.086870 0.131357 0.190197 0.274065 0.280306 0.306118 0.414021 0.468261 0.469314 0.541008 0.604448 0.717177 0.788639 0.807771 0.876441 0.975234 1.010933 1.190614 1.579173 22.354761 31.383004 41.498955 29.118398 22.046948 15.960319 2.550658 2.130890 1.661965 1.376308 1.504137 1.498969 2.330033 2.011445 2.280611 2.114562 1.353506 1.155708 1.625637 0.981632 1.226978 2.070624 1.240230 1.890124 2.080387 2.873100 3.450183 1.982880 2.700178 2.868087 2.628692 3.026652 2.761592 2.830488 3.157036 4.944565 57.398721 80.076584 105.851183 1.689413583990D+02 PT143.700S 2017-04-13T03:17:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 O N C H H H -0.219430 -0.552930 -0.033028 0.329506 0.316449 0.159433 0.00000 -0.57570 -0.50998 -0.43353 -0.35812 -0.35187 -0.23843 -0.20902 -0.03102 0.05117 0.08687 0.13136 0.19020 0.27407 0.28031 0.30612 0.41402 0.46826 0.46931 0.54101 0.60445 0.71718 0.78864 0.80777 0.87644 0.97523 1.01093 1.19061 1.57917 22.35476 31.38300 41.49895 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 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 -18.74205 -14.03250 -10.00524 -0.94985 -0.83561 -0.57570 -0.50998 -0.43353 -0.35812 -0.35187 -0.23843 -0.20902 -0.03102 0.05117 0.08687 0.13136 0.19020 0.27407 0.28031 0.30612 0.41402 0.46826 0.46931 0.54101 0.60445 0.71718 0.78864 0.80777 0.87644 0.97523 1.01093 1.19061 1.57917 22.35476 31.38300 41.49895 0.58056 0.00000 -0.00005 -0.11140 0.05202 0.03871 0.01804 0.02956 0.00009 -0.05882 0.00000 0.00176 0.00001 -0.00521 -0.00214 0.03156 0.04654 -0.00007 0.01912 0.00522 0.03256 0.00002 0.01160 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0.00000 -0.00654 -0.00005 0.00717 0.03775 -0.07479 0.01186 0.00005 -0.01005 0.03169 0.01474 0.00001 0.06800 0.11255 0.05487 0.00001 0.00374 -0.00694 0.04494 -0.04347 -0.02363 0.00037 0.01214 -1.76084 0.01478 0.00537 0.00009 0.00010 0.43433 -0.10253 -0.02780 -0.10974 -0.01284 -0.04223 -0.00008 0.03927 0.00000 -0.00834 -0.00006 0.00888 0.05093 -0.09987 0.01618 0.00005 -0.01125 0.04397 0.03464 0.00001 0.10124 0.17443 0.09310 0.00002 0.00241 -0.00947 0.07113 -0.06027 -0.03459 -0.00011 0.02732 1.92497 -0.02229 -0.00914 -0.00004 -0.00041 0.01684 0.29840 0.07724 0.33399 0.04550 0.13096 0.00031 -0.15312 -0.00001 0.01591 0.00015 -0.00845 -0.15998 0.26801 -0.06613 0.00018 -0.05135 -0.17129 -0.55506 -0.00015 -0.68226 -1.28442 -0.90200 -0.00048 0.06313 0.02089 -0.59520 0.43268 0.29858 0.15897 -0.24203 -0.41134 0.02613 -0.00549 0.00267 0.00454 -0.00926 0.08571 0.02296 0.19055 0.01474 0.13808 0.00011 -0.06365 0.00005 0.07121 0.00093 -0.11970 -0.95624 2.41395 -0.78302 -0.00515 1.26318 -1.26285 1.39855 0.00131 2.47548 1.65211 0.54456 -0.00069 1.13199 0.09955 2.04073 -2.62388 -0.83832 -1.97315 -1.20948 0.37170 -0.24801 -0.17141 0.00001 -0.00007 0.00038 0.12758 -0.23542 -0.19763 -0.10913 0.23885 0.00046 -0.29165 0.00002 -0.02524 0.00000 0.11527 0.08120 -0.02883 0.20213 0.00100 -0.29346 0.42124 0.64548 0.00057 0.72256 -0.66126 -0.27521 0.00008 -0.09357 0.04482 0.07522 0.02714 -0.03246 0.27912 -0.33419 -0.01503 0.00467 -0.01850 0.00007 0.00017 0.00096 0.11824 -0.00039 -0.14355 0.24514 -0.35211 0.00032 -0.28488 0.00002 -0.04571 -0.00009 -0.14310 0.29303 -0.18301 0.14493 -0.00289 0.76766 -0.49720 0.32144 0.00009 0.01212 -0.22108 -0.31056 0.00015 -0.24329 -0.09095 0.10279 -0.27175 -0.39713 -0.00434 -0.25121 -0.01050 -0.00959 -0.01742 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.00005 0.00004 -0.00010 0.47961 0.00068 -0.07406 0.00001 0.68470 0.00010 0.00023 -0.00036 0.00003 -0.83535 -0.00310 0.00016 -0.00026 0.12058 -0.00013 0.00009 0.00002 -0.00608 -0.00007 -0.00002 0.00000 -0.00001 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0.03059 0.11610 -0.16256 0.13633 0.18423 -0.00007 0.06063 -0.00001 0.02724 0.00001 -0.11055 -0.11169 -0.09321 -0.04470 0.00059 -0.16719 -0.05572 0.10486 -0.00003 -0.25175 -0.00682 -0.15688 -0.00006 0.23787 -0.13493 0.76732 0.68476 -0.81271 -0.47154 -0.19087 0.00398 0.00189 -0.00900 -0.00005 0.00096 0.00126 0.01791 0.00165 -0.07329 0.05400 0.11150 -0.00010 0.09725 -0.00004 0.05133 0.00004 -0.88604 -1.36903 -1.20433 0.82824 0.00192 -0.52630 -0.24579 0.47989 0.00000 -0.51464 0.26581 -0.88926 0.00120 -1.77480 0.92314 -1.30543 -0.98731 0.03491 0.48363 -0.11983 -0.04604 -0.05102 -0.01540 -0.00004 -0.00004 -0.00027 0.02499 0.12546 -0.08471 -0.24849 -0.06872 0.00012 -0.08690 0.00000 0.04231 0.00004 -0.13111 0.07344 0.05707 0.11624 0.00015 -0.03618 0.06897 -0.00614 -0.00011 -0.28291 -0.23128 0.06069 -0.00011 -0.32971 0.05760 0.92136 -0.49863 0.71432 -0.51673 0.15879 0.01314 0.00223 0.00772 0.00023 0.00123 0.00047 -0.01771 0.01370 -0.03026 -0.14217 -0.03207 0.00010 -0.07909 0.00002 0.09865 0.00017 -1.35145 1.41014 0.52381 0.24056 0.00431 -1.10101 0.03014 0.06193 -0.00013 -0.51473 -0.36254 0.85474 -0.00148 2.14475 -0.73147 -1.30252 -0.42589 -0.46502 0.25706 0.05670 -0.02760 -0.06324 0.00228 -0.00019 -0.00023 -0.00078 0.03497 0.01774 0.15265 -0.07369 0.20728 -0.00013 0.09534 -0.00003 0.14589 -0.00014 0.04087 0.10737 -0.08636 -0.01200 -0.00018 0.04974 0.11745 -0.25270 -0.00009 -0.07339 -0.13535 -0.08822 -0.00013 -0.14186 -0.28122 0.29156 -0.86591 -0.77606 0.71083 0.25792 0.04394 0.01287 0.01483 0.00057 0.00029 0.00370 0.00285 0.01076 0.04023 -0.02726 0.09278 -0.00016 0.15546 -0.00013 0.29594 -0.00053 -0.00001 0.51210 -1.14816 0.70383 -0.00546 1.54766 1.76504 -0.98250 -0.00071 -0.35408 -0.08314 -0.71090 0.00104 -1.28145 -0.35172 -0.87246 2.87754 0.62425 -1.50777 -1.06522 -0.16509 -0.01661 -0.07142 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 H 1S 2S 5 H 1S 2S 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 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 H 1S|2S|5 H 1S|2S|6 H 1S|2S 1.13255 0.85920 0.97786 0.84957 1.10648 1.24808 1.01486 0.28600 0.38768 0.38228 1.15918 0.83135 0.83440 0.68497 0.96881 0.98818 1.17503 0.15888 0.21233 0.54091 1.17461 0.81449 0.80020 0.34486 0.83163 0.94351 0.71412 0.05748 0.16233 0.17280 0.48722 0.17981 0.49214 0.19105 0.51040 0.32473 Mulliken charges: 1 1 2 3 4 5 6 O N C H H H -0.244581 -0.554037 -0.016027 0.332969 0.316803 0.164872 0.00000 -1.67665138e+00 -3.42252143e-01 -7.70202404e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2616 -0.8699 -0.0002 4.3495 -17.1692 -14.9704 -19.0645 -1.1745 0.0007 0.0004 -0.1012 2.0977 -1.9965 -1.1745 0.0007 0.0004 -9.6582 1.5401 -0.0029 -1.8438 -0.5797 -0.0023 3.3084 0.2203 -0.0016 -0.0001 -108.0057 -31.5025 -17.4795 2.9798 0.0043 -3.2596 0.0016 0.0017 0.0003 -23.1180 -25.8415 -9.4743 0.0003 0.0005 0.5183 0 -169.68474 2.387E-9 5.702E-4 -0.0752242,1.5595728,-1.4843486,-0.8732087,0.000539,0.0002619 C01 [X(C1H3N1O1)] -1.6766514 -0.3422521 -0.000077 @ 0.000785857 0.000341665 0.000032958 -0.000099895 -0.000343013 0.000017884 -0.001796196 -0.000750328 -0.000087450 0.000475317 -0.000223353 0.000001303 0.000197443 0.000163796 0.000004878 0.000437475 0.000811233 0.000030427 42.0168 AuxInfo=1/0/N:3,2,1/CRV:1.3,3.1/rA:6O1NC3HHH/rB:;s1s2;s2;s2;s3;/rC:;;;;;; Gaussian 09 GINC-KIMIK2157 CBGUSER 000000713 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 12 C1[X(CH3NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 42.0168 0 1 AuxInfo=1/0/N:3,2,1/CRV:1.3,3.1/rA:6O1NC3HHH/rB:;s1s2;s2;s2;s3;/rC:;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31719.inp" -scrdir="/scratch/" chk=000000713-Freq.chk nprocshared=12 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 000000713 1 2 3 4 5 6 16 14 12 1 1 1 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 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| 0.001797 0.000570 0.009434 0.003645 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.598810e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 69.4804257088 36 84 36 12 12 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 42.0168 AuxInfo=1/0/N:3,2,1/CRV:1.3,3.1/rA:6O1NC3HHH/rB:;s1s2;s2;s2;s3;/rC:;;;;;; 0.000000 2.341113 0.000000 1.258020 1.384086 0.000000 2.608697 1.021101 2.086717 0.000000 3.247389 1.019428 2.102396 1.759303 0.000000 2.092223 2.076922 1.116608 3.001983 2.335040 0.000000 CH3NO C1 1 C1 1 C1 1 0 0 0 0 0 0 42.0168 AuxInfo=1/0/N:3,2,1/CRV:1.3,3.1/rA:6O1NC3HHH/rB:;s1s2;s2;s2;s3;/rC:;;;;;; 70.3820737 10.7857878 9.3525456 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= 300 NPrTT= 1557 LenC2= 300 LenP2D= 1331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 36 RedAO= T EigKep= 1.37D-02 NBF= 36 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 36 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= 36 36 36 36 36 MxSgAt= 6 MxSgA2= 6. 1 Closed 1 0 1 -169.579419505039 -169.441217441768 0.138202063271 -169.596201240500 -0.154983798732 -169.682350782547 -0.086149542048 -169.684158994615 -0.001808212068 -169.684688139822 -0.000529145207 -169.684737273225 -0.000049133403 -169.684737848592 -0.000000575367 -169.684739867398 -0.000002018806 -169.684739871037 -0.000000003639 -169.684739870729 0.000000000308 -169.684739871196 -0.000000000467 -169.684739871272 -0.000000000076 -169.684739871280 -0.000000000009 -169.684739871280 0.000000000000 -169.684739871 15 1.689413634037e+02 -5.372201877248e+02 1.291136587410e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1105775. IVT= 23158 IEndB= 23158 NGot= 2818572288 MDV= 2818327020 LenX= 2818327020 LenY= 2818325283 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= 666 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= 2818572188 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1082826. 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= 666 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= 1.37D-15 4.76D-09 XBig12= 6.34D+01 6.83D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.37D-15 4.76D-09 XBig12= 2.65D+01 1.92D+00. 18 vectors produced by pass 2 Test12= 1.37D-15 4.76D-09 XBig12= 6.88D-02 7.40D-02. 18 vectors produced by pass 3 Test12= 1.37D-15 4.76D-09 XBig12= 2.47D-05 1.63D-03. 11 vectors produced by pass 4 Test12= 1.37D-15 4.76D-09 XBig12= 2.38D-09 1.31D-05. 2 vectors produced by pass 5 Test12= 1.37D-15 4.76D-09 XBig12= 2.03D-13 1.36D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 85 with 21 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 20.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 31.281 -1.096 21.089 0.000 0.000 9.832 67.705 -7.491 32.417 0.004 -0.001 12.393 (Enter /mnt/data/applications/G09/g09/l716.exe) PT29.300S 2017-04-13T03:17:58.000+02:00 -18.74205 -14.03250 -10.00524 -0.94985 -0.83561 -0.57570 -0.50998 -0.43353 -0.35812 -0.35187 -0.23843 -0.20902 -0.03102 0.05117 0.08687 0.13136 0.19020 0.27407 0.28031 0.30612 0.41402 0.46826 0.46931 0.54101 0.60445 0.71718 0.78864 0.80777 0.87644 0.97523 1.01093 1.19061 1.57917 22.35476 31.38300 41.49896 1-A. Mulliken charges: 1 1 2 3 4 5 6 O N C H H H -0.244579 -0.554038 -0.016026 0.332969 0.316804 0.164870 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 O N C -0.244579 0.095735 0.148844 0.00000 -1.67345094e+00 3.57555336e-01 7.76322003e-05 3.12813876e+01 -1.09583616e+00 2.10894446e+01 1.99629808e-04 1.01552961e-04 9.83160077e+00 -4.1436 0.0004 0.0005 0.0007 16.6928 57.0219 523.4285 531.3930 656.3655 1 2 3 4 5 6 7 8 9 10 11 12 A|A|A|A|A|A|A|A|A|A|A|A 523.4267 531.3908 656.3613 995.4297 1021.2554 1239.5110 1377.4491 1596.1284 1675.9459 2918.7092 3505.1542 3662.8955 1.1526 2.6032 1.3007 1.5049 1.7674 3.2338 1.2136 1.2622 4.3269 1.0870 1.0451 1.1043 0.1860 0.4331 0.3302 0.8786 1.0861 2.9273 1.3567 1.8945 7.1605 5.4556 7.5653 8.7294 226.9456 8.8922 147.1139 7.8481 3.1156 83.4223 19.1510 30.2746 357.2884 111.5141 24.2053 24.6733 8 7 6 1 1 1 0.00 0.00 -0.04 0.00 0.00 0.09 0.00 0.00 0.03 0.00 0.00 -0.17 0.00 0.00 -0.98 0.00 0.00 0.08 0.19 0.11 0.00 -0.16 0.03 0.00 -0.01 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