Gaussian 09 GINC-KIMIK2132 CBGUSER 000007855 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 50.0388 0 1 AuxInfo=1/0/N:3,2,4,1/CRV:1.3,2.3,3.2,4.1/rA:7N1C3C3C2HHH/rB:;s2;s1s2;s2;s3;s3;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4738.inp" -scrdir="/scratch/" chk=000007855.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 000007855 1 2 3 4 5 6 7 14 12 12 12 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 2 0 0 0 1 1 1 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 1 2 2 2 3 3 4 3 4 5 6 7 1.1603 1.3362 1.4195 1.0849 1.0849 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 3 3 4 2 2 6 2 2 2 3 3 3 4 5 5 6 7 7 121.8318 119.8108 118.3574 120.2597 122.0095 117.7308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A7 A8 1 1 4 4 2 2 7 7 -1 -2 180.2215 estimate D2E/DX2|estimate D2E/DX2 180.0 D1 D2 D3 D4 4 4 5 5 2 2 2 2 3 3 3 3 6 7 6 7 180.0 0.0 0.0 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 28 100 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 7 7 7 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= 465 NPrTT= 2439 LenC2= 462 LenP2D= 1986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 46 RedAO= T EigKep= 3.29D-03 NBF= 46 NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 46 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01831 0.02933 0.02933 0.02933 0.07680 0.12496 0.15999 0.16154 0.21006 0.34497 0.35252 0.35415 0.43020 0.60362 1.14151 RFO step: Lambda=-1.04622427D-06. 1 2 0.00099950 0.00000087 0.00000087 0.00000000 R1 R2 R3 R4 R5 R6 A1 A2 A3 A4 A5 A6 A7 A8 D1 D2 D3 D4 2.26300 2.57361 2.71653 2.07339 2.06863 2.06845 2.15624 2.10742 2.01953 2.10477 2.12555 2.05286 3.16618 3.14159 3.14159 0.00000 0.00000 3.14159 -0.00094 0.00026 0.00006 -0.00003 0.00002 0.00001 -0.00001 -0.00008 0.00010 0.00002 0.00004 -0.00006 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00041 0.00043 -0.00002 -0.00010 0.00021 0.00018 -0.00095 -0.00072 0.00167 0.00031 0.00045 -0.00075 -0.00174 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00046 -0.00004 0.00005 -0.00007 -0.00016 -0.00019 0.00044 0.00002 -0.00045 -0.00010 -0.00011 0.00021 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00086 0.00039 0.00003 -0.00017 0.00005 0.00000 -0.00052 -0.00070 0.00121 0.00021 0.00033 -0.00054 -0.00161 0.00000 0.00000 0.00000 0.00000 0.00000 2.26214 2.57400 2.71656 2.07322 2.06868 2.06844 2.15573 2.10672 2.02074 2.10498 2.12589 2.05232 3.16458 3.14159 3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000944 0.000236 0.002599 0.000999 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.658822e-07 Optimization completed. -- Stationary point found. 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0.00000 -0.00032 -0.00028 -0.00059 0.00575 0.06596 0.13796 0.04004 0.18298 0.20735 0.00000 -0.02380 -0.04038 0.00000 0.00000 -0.04577 0.00000 0.00531 -0.00663 -0.08890 -0.12971 0.11585 0.00000 0.09226 -0.00915 0.00000 -0.02542 0.00000 -0.09099 0.06909 -0.12088 -0.20521 -0.07458 0.00000 0.07602 -0.00207 0.02459 0.61116 1.04874 0.41162 -0.59679 -0.52437 0.03258 -0.01153 -0.01049 -0.00029 0.00017 0.00071 0.00083 0.00334 -0.01871 0.01241 0.02837 -0.00449 0.12456 0.13143 0.00000 -0.04634 -0.07281 0.00000 0.00000 -0.31820 0.00000 -0.39579 -0.85574 -0.95972 -1.35149 0.84348 0.00000 0.77763 -0.65795 0.00000 0.44074 0.00000 1.18125 0.96663 -0.17139 -2.68781 1.43280 0.00000 1.03941 -0.70196 0.52525 -1.06802 -1.84529 -1.79725 1.74454 2.04822 -0.11252 0.06910 0.07562 -0.01983 0.00004 -0.00024 -0.00050 -0.00042 0.00665 0.06759 0.11707 -0.15115 0.08859 -0.23010 0.00000 -0.02016 0.03191 0.00000 0.00000 0.00470 0.00000 0.02076 -0.13112 0.01565 0.05693 0.10282 0.00000 -0.02946 0.16744 0.00000 -0.04535 0.00000 -0.12600 -0.09416 -0.11818 -0.07901 -0.10542 0.00000 0.03401 0.27227 -0.03748 0.32164 0.58100 -1.13674 0.32482 0.68080 0.03315 0.00219 -0.01206 -0.00420 -0.00055 -0.00046 0.00238 0.00103 0.02147 0.00233 0.06102 -0.04282 0.04256 -0.14921 0.00000 -0.01979 0.03811 0.00000 0.00000 -0.06676 0.00000 0.01244 -1.20665 0.01657 0.21191 1.19843 0.00000 -0.28877 1.73521 0.00000 -0.68369 0.00000 -1.90660 -0.95730 -0.17316 2.25303 -1.64248 0.00000 -0.77502 -0.70551 0.40497 -0.57611 -1.04656 2.54149 -1.34701 -2.72126 -0.06712 -0.04591 0.07414 0.04756 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 6 H 1S 2S 7 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|6 H 1S|2S|7 H 1S|2S 1.16037 0.82965 0.95074 0.73089 1.06983 0.84373 0.82253 0.16034 0.20568 0.21684 1.17435 0.81429 0.76176 0.42157 0.88093 0.96844 0.79626 -0.00404 0.06223 0.23246 1.17448 0.81425 0.76816 0.57229 0.95070 0.95500 0.70033 0.14136 0.17070 0.23265 1.17458 0.81388 0.79041 0.28486 0.95235 0.80518 0.80416 0.12951 0.21240 0.19477 0.51196 0.23399 0.51525 0.24817 0.51392 0.23585 3.8241 0.7151 0.0000 3.8904 -26.0002 -20.6356 -24.7160 -1.0410 0.0000 0.0000 -2.2163 3.1483 -0.9320 -1.0410 0.0000 0.0000 14.8164 1.3684 0.0000 0.7047 2.1648 0.0000 -4.7541 0.1007 0.0000 0.0000 -294.5888 -45.7021 -25.8115 -2.5846 0.0000 1.0264 0.0000 0.0000 0.0000 -55.7800 -56.5833 -13.8960 0.0000 0.0000 0.4973 0 0 0 0 0 0 0 50.0388 AuxInfo=1/0/N:3,2,4,1/CRV:1.3,2.3,3.2,4.1/rA:7N1C3C3C2HHH/rB:;s2;s1s2;s2;s3;s3;/rC:;;;;;;; 0.000000 2.634858 0.000000 3.581833 1.361897 0.000000 1.197530 1.437525 2.466747 0.000000 3.255186 1.097190 2.141593 2.153783 0.000000 4.615480 2.137897 1.094670 3.455972 2.479959 0.000000 3.639930 2.150178 1.094574 2.745865 3.123530 1.872802 0.000000 49.8988298 4.7633060 4.3482274 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= 46 46 46 46 46 MxSgAt= 7 MxSgA2= 7. 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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= 465 NPrTT= 2439 LenC2= 462 LenP2D= 1976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 46 RedAO= T EigKep= 3.57D-03 NBF= 46 NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 46 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= 46 46 46 46 46 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 0 1 -170.525351608009 -170.526489340370 -0.001137732361 -170.558959903071 -0.032470562701 -170.573045833733 -0.014085930662 -170.580964510922 -0.007918677190 -170.582134202681 -0.001169691759 -170.582197075456 -0.000062872775 -170.582197261100 -0.000000185644 -170.582192085425 0.000005175676 -170.582192089890 -0.000000004465 -170.582192087006 0.000000002884 -170.582192091130 -0.000000004124 -170.582192091231 -0.000000000101 -170.582192091258 -0.000000000027 -170.582192091260 -0.000000000001 -170.582192091 15 1.699364154507e+02 -5.773671988193e+02 1.465116304144e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1475481. IVT= 25556 IEndB= 25556 NGot= 4160749568 MDV= 4160139192 LenX= 4160139192 LenY= 4160136635 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= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.50452855e+00 2.81323608e-01 -2.11156789e-15 1 2 3 4 5 6 7 7 6 6 6 1 1 1 -0.077376039 -0.021988500 0.000000000 -0.008085617 0.011762767 0.000000000 0.019093284 -0.014237182 0.000000000 0.061418055 0.021746016 0.000000000 -0.001727837 0.008300435 0.000000000 0.007060722 0.000707865 0.000000000 -0.000382568 -0.006291403 0.000000000 0.077376039 0.023551937 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -170.586249859701 -170.586347392894 -0.000097533193 -170.586348777818 -0.000001384924 -170.586348769917 0.000000007901 -170.586349184370 -0.000000414452 -170.586349388451 -0.000000204081 -170.586349389535 -0.000000001084 -170.586349389604 -0.000000000068 -170.586349389604 -0.000000000001 -170.586349390 9 1.696481493450e+02 -5.734379155144e+02 1.447284810048e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1475481. IVT= 25556 IEndB= 25556 NGot= 4160749568 MDV= 4160139192 LenX= 4160139192 LenY= 4160136635 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= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.00524 -0.00638 -0.00161 -0.00035 0.00071 0.00175 0.00135 0.01218 -0.00989 -0.01095 0.12357 0.07369 -0.11429 0.00000 0.04052 -0.05618 0.00000 0.00000 -0.43510 0.00000 -0.45752 0.44728 -1.16365 -0.12659 -1.01193 -0.57627 0.00000 0.07635 0.00000 -0.68456 0.00000 -2.90292 -1.68119 0.17699 1.02821 -2.72825 0.00000 0.45700 0.15414 -1.06025 -1.32261 -0.48538 -1.72571 -3.29003 2.39808 -0.10725 -0.01274 0.03084 0.03026 -0.00001 -0.00033 -0.00028 -0.00055 0.00609 0.06615 0.13558 0.03731 0.18872 0.20107 0.00000 -0.04702 -0.01700 0.00000 0.00000 -0.04185 0.00000 0.01768 -0.00574 -0.11007 -0.12878 0.10990 0.07918 0.00000 -0.00114 0.00000 -0.00388 0.00000 -0.06763 -0.06231 -0.10928 -0.23689 0.00768 0.00000 0.08502 -0.04847 -0.04805 0.44825 1.12222 0.40843 -0.70619 0.34701 0.03170 -0.01068 -0.00884 0.00036 0.00031 0.00082 0.00068 0.00310 -0.01911 0.01504 0.02944 -0.00332 0.12595 0.13278 0.00000 -0.07856 -0.03958 0.00000 0.00000 -0.28305 0.00000 -0.28849 -0.78247 -1.13514 -1.28193 0.82419 0.52708 0.00000 -0.69023 0.00000 0.54818 0.00000 1.31478 -0.56866 -0.29422 -1.74099 2.36591 0.00000 1.01375 -0.50706 0.74336 -0.73305 -1.94704 -1.73041 2.17784 -1.50286 -0.10646 0.06893 0.06263 -0.02846 0.00003 -0.00024 -0.00048 -0.00042 0.00695 0.06774 0.11773 -0.15212 0.07878 -0.23002 0.00000 0.03380 -0.02339 0.00000 0.00000 0.00175 0.00000 0.02202 -0.13757 0.01986 0.04825 0.09992 -0.03617 0.00000 0.17218 0.00000 -0.03374 0.00000 -0.12486 0.07862 -0.10177 -0.12828 -0.08831 0.00000 0.02884 0.19831 -0.15861 0.29028 0.58265 -1.17766 0.47944 -0.48567 0.03229 0.00122 -0.01106 -0.00300 -0.00052 -0.00052 0.00231 0.00119 0.01993 0.00126 0.06065 -0.04711 0.04096 -0.15642 0.00000 0.03848 -0.02305 0.00000 0.00000 -0.06598 0.00000 0.01076 -1.22919 -0.00795 0.15426 1.11467 -0.20425 0.00000 1.75762 0.00000 -0.66748 0.00000 -1.92628 0.56687 -0.03258 1.20305 -2.39674 0.00000 -0.81816 -0.42856 0.70237 -0.49285 -1.05712 2.57611 -2.03493 2.02560 -0.07057 -0.03953 0.07900 0.04385 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 6 H 1S 2S 7 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|6 H 1S|2S|7 H 1S|2S 1.16047 0.82961 0.95713 0.75677 1.04879 0.83181 0.81551 0.16727 0.21956 0.22971 1.17440 0.81432 0.76168 0.43852 0.86793 0.95790 0.79066 -0.00760 0.05961 0.23952 1.17451 0.81429 0.76779 0.58521 0.94092 0.94716 0.69473 0.13990 0.16581 0.23752 1.17465 0.81393 0.79425 0.31059 0.94046 0.78747 0.78989 0.11401 0.21919 0.20246 0.50687 0.24475 0.51049 0.25552 0.50942 0.24466 Mulliken charges: 1 1 2 3 4 5 6 7 N C C C H H H -0.016626 -0.096933 -0.467838 -0.146896 0.248384 0.233994 0.245915 0.00000 1.53396723e+00 2.52854506e-01 2.64312907e-10 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8990 0.6427 0.0000 3.9516 -26.1358 -20.7014 -24.9938 -1.0011 0.0000 0.0000 -2.1921 3.2423 -1.0501 -1.0011 0.0000 0.0000 17.2420 1.0262 0.0000 1.0486 1.5098 0.0000 -4.4995 0.0182 0.0000 0.0000 -309.9109 -45.6158 -26.4269 -0.5994 0.0000 2.5303 0.0000 0.0000 0.0000 -58.2309 -59.5460 -14.0852 0.0000 0.0000 1.1576 0 -170.5863494 6.567E-9 3.128E-4 -1.629785,2.4105359,-0.7807509,-0.7442563,0.,0. C01 [X(C3H3N1)] 1.5339672 0.2528545 0. @ 0.000927339 0.000183061 0.000000001 -0.000235892 0.000215229 0.000000002 0.000135237 -0.000111644 -0.000000002 -0.000987710 -0.000198623 -0.000000002 0.000083237 -0.000040589 0.000000000 0.000033356 -0.000032591 0.000000000 0.000044433 -0.000014842 0.000000001 50.0388 AuxInfo=1/0/N:3,2,4,1/CRV:1.3,2.3,3.2,4.1/rA:7N1C3C3C2HHH/rB:;s2;s1s2;s2;s3;s3;/rC:;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000007855 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 11 CS[SG(C3H3N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 50.0388 0 1 AuxInfo=1/0/N:3,2,4,1/CRV:1.3,2.3,3.2,4.1/rA:7N1C3C3C2HHH/rB:;s2;s1s2;s2;s3;s3;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3117.inp" -scrdir="/scratch/" chk=000007855-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 000007855 1 2 3 4 5 6 7 14 12 12 12 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 2 0 0 0 1 1 1 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| 0.000993 0.000315 0.001755 0.000683 0.000450 0.000300 0.001800 0.001200 NO NO YES YES -6.851856e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 88.4749508265 46 108 46 14 14 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 7 7 7 1.00e+00 60 F 0 0 0 0 0 0 0 50.0388 AuxInfo=1/0/N:3,2,4,1/CRV:1.3,2.3,3.2,4.1/rA:7N1C3C3C2HHH/rB:;s2;s1s2;s2;s3;s3;/rC:;;;;;;; 0.000000 2.634857 0.000000 3.581832 1.361897 0.000000 1.197530 1.437524 2.466747 0.000000 3.255185 1.097190 2.141593 2.153783 0.000000 4.615479 2.137897 1.094670 3.455972 2.479960 0.000000 3.639930 2.150178 1.094574 2.745865 3.123530 1.872802 0.000000 C3H3N CS 2 CS 2 C1 1 0 0 0 0 0 0 0 50.0388 AuxInfo=1/0/N:3,2,4,1/CRV:1.3,2.3,3.2,4.1/rA:7N1C3C3C2HHH/rB:;s2;s1s2;s2;s3;s3;/rC:;;;;;;; 49.8988545 4.7633079 4.3482291 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= 465 NPrTT= 2439 LenC2= 462 LenP2D= 1976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 46 RedAO= T EigKep= 5.05D-03 NBF= 38 8 NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 38 8 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= 46 46 46 46 46 MxSgAt= 7 MxSgA2= 7. 1 = 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 8.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A") (A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A') Closed 1 0 1 -170.534813303902 -170.527125762080 0.007687541823 -170.563253608507 -0.036127846427 -170.576910126054 -0.013656517547 -170.584608333088 -0.007698207034 -170.586263617823 -0.001655284734 -170.586349730150 -0.000086112328 -170.586349986318 -0.000000256168 -170.586353495129 -0.000003508811 -170.586353494425 0.000000000703 -170.586353495664 -0.000000001239 -170.586353498459 -0.000000002795 -170.586353498504 -0.000000000045 -170.586353498506 -0.000000000002 -170.586353499 14 1.696481300686e+02 -5.734378878271e+02 1.447284534335e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in symmetry-blocked form, NReq=1478351. IVT= 25666 IEndB= 25666 NGot= 2818572288 MDV= 2818195250 LenX= 2818195250 LenY= 2818192693 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= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 7. Will process 8 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. 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= 2818572168 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in symmetry-blocked form, NReq=1453301. 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= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 1.87D-15 4.17D-09 XBig12= 1.12D+02 9.50D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.87D-15 4.17D-09 XBig12= 3.80D+01 2.25D+00. 21 vectors produced by pass 2 Test12= 1.87D-15 4.17D-09 XBig12= 2.84D-01 1.16D-01. 21 vectors produced by pass 3 Test12= 1.87D-15 4.17D-09 XBig12= 5.61D-05 1.76D-03. 11 vectors produced by pass 4 Test12= 1.87D-15 4.17D-09 XBig12= 1.70D-08 3.39D-05. 2 vectors produced by pass 5 Test12= 1.87D-15 4.17D-09 XBig12= 1.08D-12 3.22D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 97 with 24 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 34.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 44.353 15.665 44.633 0.000 0.000 15.698 96.183 47.770 97.261 0.000 0.000 20.742 (Enter /mnt/data/applications/G09/g09/l716.exe) PT30.900S 2017-04-16T02:35:48.000+02:00 -14.02666 -9.96510 -9.96014 -9.94453 -0.84624 -0.74684 -0.60220 -0.48832 -0.43451 -0.37313 -0.34590 -0.31051 -0.30442 -0.26330 -0.09936 -0.02458 0.04623 0.08281 0.10470 0.12562 0.18050 0.19874 0.24927 0.25327 0.29414 0.32572 0.32950 0.36511 0.39510 0.41008 0.46525 0.50458 0.53431 0.58405 0.63777 0.80856 0.84763 0.90929 1.04268 1.13529 1.26727 1.29212 22.28282 22.53660 22.63257 31.46344 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 N C C C H H H -0.016611 -0.096977 -0.467809 -0.146889 0.248384 0.233985 0.245916 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 N C C C -0.016611 0.151407 0.012093 -0.146889 0.00000 1-A'. 7.75414305e-01 1.34747025e+00 2.86186467e-32 4.43533347e+01 1.56652924e+01 4.46332845e+01 -6.39350442e-10 -7.82862792e-10 1.56977003e+01 -9.4262 0.0004 0.0004 0.0008 11.7780 16.3419 230.7477 342.4751 563.7365 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 A'|A"|A'|A"|A'|A"|A"|A'|A'|A'|A'|A'|A'|A'|A' 230.7428 342.4719 563.7360 700.1849 868.0353 978.6228 987.3299 1091.0264 1284.5305 1420.1886 1621.8518 2173.3119 3113.8160 3134.2409 3229.7556 4.1460 2.6554 4.1060 2.1541 2.7846 1.1048 1.3398 1.6636 1.2669 1.2151 4.1538 12.5251 1.0594 1.0932 1.1168 0.1301 0.1835 0.7688 0.6222 1.2362 0.6234 0.7695 1.1668 1.2316 1.4439 6.4374 34.8559 6.0521 6.3275 6.8639 0.8939 0.4643 0.5199 9.3165 0.4727 93.4948 7.6897 8.1385 0.0618 11.3675 2.5886 6.5198 1.0444 2.6146 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