Gaussian 09 GINC-KIMIK2110 CBGUSER 000031373 EM64L-G09RevD.01 30-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 165.83339999999998 0 1 AuxInfo=1/0/N:5,6,1,2,3,4/E:(1,2)(3,4,5,6)/CRV:1.3,2.3/rA:6ClClClClC3C3/rB:;;;s1s2;s3s4s5;/rC:;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12625.inp" -scrdir="/scratch/" chk=000031373.chk nprocshared=8 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 000031373 1 2 3 4 5 6 35 35 35 35 12 12 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 3 3 3 3 0 0 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 4 5 5 5 6 6 6 1.7369 1.7372 1.7371 1.737 1.3436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 1 1 2 3 3 4 5 5 5 6 6 6 2 6 6 4 5 5 114.9218 122.543 122.5353 114.9235 122.5377 122.5388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 1 1 2 2 5 5 5 5 6 6 6 6 3 4 3 4 179.9922 -0.0078 -0.0078 179.9922 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= 1378 NPrTT= 6008 LenC2= 1179 LenP2D= 3675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 3.52D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02835 0.02835 0.02835 0.20164 0.25000 0.25000 0.25000 0.28035 0.31766 0.31776 0.31790 0.59223 RFO step: Lambda=-7.55094629D-06 EMin= 2.83481840D-02 1 2 3 0.00245844 0.00000336 0.00000000 0.00000254 0.00000000 0.00000000 R1 R2 R3 R4 R5 A1 A2 A3 A4 A5 A6 D1 D2 D3 D4 3.38672 3.38684 3.38680 3.38677 2.56993 2.00834 2.13745 2.13740 2.00833 2.13744 2.13742 -3.14159 0.00000 0.00000 -3.14159 0.00030 0.00029 0.00029 0.00030 -0.00144 -0.00073 0.00036 0.00037 -0.00073 0.00036 0.00037 0.00000 0.00000 0.00000 0.00000 0.00256 0.00254 0.00254 0.00255 -0.00125 -0.00068 0.00033 0.00035 -0.00068 0.00034 0.00034 0.00001 0.00001 0.00001 0.00001 -0.00049 -0.00054 -0.00053 -0.00051 -0.00159 -0.00268 0.00134 0.00134 -0.00267 0.00132 0.00135 -0.00001 -0.00001 -0.00001 -0.00001 0.00207 0.00200 0.00201 0.00204 -0.00284 -0.00336 0.00167 0.00169 -0.00335 0.00167 0.00168 0.00000 0.00000 0.00000 0.00000 3.38878 3.38883 3.38881 3.38881 2.56709 2.00498 2.13912 2.13908 2.00498 2.13911 2.13910 -3.14159 0.00001 0.00001 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001441 0.000518 0.004476 0.002460 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.835069e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 1 2 3 4 5 5 5 6 6 6 1.7922 1.7922 1.7922 1.7922 1.3599 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0014 A1 A2 A3 A4 A5 A6 1 1 2 3 3 4 5 5 5 6 6 6 2 6 6 4 5 5 115.0692 122.4669 122.4639 115.0689 122.4662 122.4649 -DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = 0.0004 D1 D2 D3 1 1 2 5 5 5 6 6 6 3 4 3 -179.9998 0.0002 0.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 165.83339999999998 AuxInfo=1/0/N:5,6,1,2,3,4/E:(1,2)(3,4,5,6)/CRV:1.3,2.3/rA:6ClClClClC3C3/rB:;;;s1s2;s3s4s5;/rC:;;;;;; 0.000000 2.928700 0.000000 4.346871 3.212200 0.000000 3.212200 4.346990 2.928800 0.000000 1.736870 1.737169 2.708054 2.707958 0.000000 2.707892 2.708066 1.737123 1.737001 1.343600 0.000000 1.6848886 1.3598317 0.7525043 -10.03238 -9.22746 -9.22742 -9.22741 -9.22733 -7.05376 -7.05374 -7.05372 -7.05371 -7.03890 -7.03889 -7.03887 -7.03886 -7.03848 -7.03846 -7.03844 -7.03843 -0.90447 -0.85559 -0.81339 -0.78967 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0.06021 0.00004 -0.00003 0.00458 0.07976 0.09075 0.00114 0.00000 0.00000 0.00000 -0.09829 0.21037 -0.00007 0.00004 0.00001 0.00010 0.00000 0.00000 0.00311 -0.07910 0.46632 -0.00062 -3.00076 0.00000 -0.00090 -2.03527 0.00000 -0.00057 -0.24837 -0.02333 -0.45460 -0.37512 -0.00073 -0.00003 0.37900 -0.00010 0.00000 0.00027 1.16477 0.00000 0.00034 1.80023 0.00001 0.99442 -0.00055 -3.39842 0.00053 0.19160 0.00001 -0.00013 0.00000 -0.12899 0.00003 0.00015 0.00000 0.26344 -0.00026 -0.44155 -0.00016 -0.27070 -0.00049 -0.85727 0.00043 0.09339 -0.36880 -0.05693 -0.00012 -0.17602 0.00010 0.00040 -0.00060 0.00061 -0.00035 0.00000 0.00000 0.02592 0.01271 -0.00074 0.00023 -0.00068 -0.00138 -0.00103 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00068 0.00057 0.00011 0.00086 0.00000 -0.00001 -0.01185 -0.01972 -0.00001 0.00000 -0.00051 0.04317 0.00004 -0.02290 -0.00001 -0.00002 0.00004 0.00000 0.07500 0.00000 -0.06162 -0.00002 -0.00051 0.44550 0.01280 -0.00109 -1.49423 0.00033 -0.00003 1.22381 -0.00106 0.00008 5.16228 0.00121 0.00043 -0.00010 -0.00004 0.10519 0.00000 0.00012 0.83244 0.00044 0.00000 -0.00033 0.00010 3.07695 -0.00002 1.28186 0.00006 1.53838 0.00043 -6.11678 0.00012 0.00000 0.11107 -0.00013 0.00016 0.00000 0.22059 -0.00003 -0.00002 0.05725 -0.00010 -0.11739 -0.00005 0.45794 -0.00052 -1.96234 0.00001 -0.00008 -0.00001 0.09364 -0.00013 -0.41635 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00113 0.00166 0.00170 -0.00026 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.09834 0.00008 -0.13848 0.00000 0.00000 0.00000 -0.00002 0.00006 0.00000 0.13123 -0.55166 -0.00071 -0.00002 0.00000 0.00002 0.00000 0.73385 -0.00003 0.00000 -1.75445 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00007 -0.41685 -0.00034 0.00000 -1.14712 0.00001 0.00000 0.00000 0.00000 -0.00024 0.00000 0.00015 0.00000 -0.00003 0.00001 -0.08925 0.00000 -0.00023 -0.00001 0.23535 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74385 1.22399 0.97479 1.01003 1.10058 0.90418 1.79704 1.78784 1.80277 0.22711 0.22794 0.22734 0.85862 0.74029 0.92374 0.79363 0.59952 0.94888 0.74385 1.22399 0.97479 1.01003 1.10058 0.90420 1.79703 1.78784 1.80277 0.22712 0.22794 0.22734 0.85853 0.74029 0.92373 0.79365 0.59971 0.94894 0.74385 1.22399 0.97479 1.01003 1.10058 0.90420 1.79704 1.78784 1.80277 0.22712 0.22794 0.22734 0.85861 0.74022 0.92374 0.79374 0.59958 0.94893 0.74385 1.22399 0.97479 1.01003 1.10058 0.90419 1.79703 1.78785 1.80277 0.22712 0.22794 0.22734 0.85854 0.74032 0.92374 0.79358 0.59966 0.94891 1.17433 0.81426 0.75229 0.56248 0.88526 0.77665 0.93320 0.02588 0.02989 0.26128 1.17433 0.81426 0.75228 0.56252 0.88524 0.77662 0.93320 0.02588 0.02989 0.26128 -0.0002 -0.0013 0.0000 0.0013 -61.4795 -59.8634 -61.5584 0.0006 0.0000 0.0000 -0.5124 1.1036 -0.5913 0.0006 0.0000 0.0000 -0.0009 -0.0032 0.0000 0.0000 -0.0030 0.0000 -0.0003 -0.0014 0.0000 -0.0008 -853.4473 -659.4285 -65.6853 -0.0064 0.0000 0.0057 0.0000 0.0000 0.0000 -234.4662 -156.0301 -127.9345 0.0000 0.0000 0.0005 0 0 0 0 0 0 165.83339999999998 AuxInfo=1/0/N:5,6,1,2,3,4/E:(1,2)(3,4,5,6)/CRV:1.3,2.3/rA:6ClClClClC3C3/rB:;;;s1s2;s3s4s5;/rC:;;;;;; 0.000000 3.024224 0.000000 4.464383 3.284027 0.000000 3.284030 4.464394 3.024222 0.000000 1.792173 1.792237 2.770958 2.770926 0.000000 2.770928 2.770947 1.792216 1.792199 1.359947 0.000000 1.5801860 1.3017506 0.7137589 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= 88 88 88 88 88 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= 1378 NPrTT= 6008 LenC2= 1179 LenP2D= 3659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 3.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 87 87 87 87 87 MxSgAt= 6 MxSgA2= 6. 1 Closed 1 0 1 -1915.91831402026 -1915.93484990129 -0.016535881037 -1915.94527557311 -0.010425671818 -1915.94614008697 -0.000864513855 -1915.94951368821 -0.003373601241 -1915.94951892369 -0.000005235479 -1915.94986787986 -0.000348956177 -1915.94986798211 -0.000000102249 -1915.94986774885 0.000000233266 -1915.94986803782 -0.000000288976 -1915.94986803881 -0.000000000987 -1915.94986803890 -0.000000000086 -1915.94986803891 -0.000000000010 -1915.94986803889 0.000000000013 -1915.94986804 14 1.910979715207e+03 -5.525770474607e+03 1.210621353968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10112869. IVT= 45242 IEndB= 45242 NGot= 2818572288 MDV= 2809374266 LenX= 2809374266 LenY= 2809365361 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.00227168e-05 -5.03590463e-04 -1.95792419e-08 1 2 3 4 5 6 17 17 17 17 6 6 -0.014546222 -0.024434091 0.000000499 -0.014479805 0.024323659 -0.000000506 0.014483953 0.024333851 0.000000505 0.014523345 -0.024377335 -0.000000502 0.006204533 0.000105321 0.000000005 -0.006185803 0.000048595 -0.000000002 0.024434091 0.013527338 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1915.95579390081 -1915.95584198158 -0.000048080765 -1915.95584197169 0.000000009891 -1915.95588795126 -0.000045979572 -1915.95588804646 -0.000000095197 -1915.95588804845 -0.000000001999 -1915.95588804837 0.000000000083 -1915.95588804852 -0.000000000146 -1915.95588804852 -0.000000000008 -1915.95588805 9 1.910533211964e+03 -5.499387962728e+03 1.197717689061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10112869. IVT= 45242 IEndB= 45242 NGot= 2818572288 MDV= 2809374266 LenX= 2809374266 LenY= 2809365361 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.749792 -100.749788 -100.749786 -100.749783 -10.044315 -10.043843 -9.228460 -9.228423 -9.228410 -9.228342 -7.055190 -7.055185 -7.055183 -7.055178 -7.039914 -7.039909 -7.039906 -7.039901 -7.039632 -7.039626 -7.039620 -7.039614 -0.885088 -0.838556 -0.803613 -0.784123 -0.685122 -0.523629 -0.471257 -0.469261 -0.406111 -0.405515 -0.343531 -0.330500 -0.317280 -0.313823 -0.312511 -0.305743 -0.283675 -0.239292 -0.085875 -0.079471 -0.075064 -0.063098 0.105694 0.177745 0.260747 0.294059 0.314760 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74387 1.22397 0.97502 1.01017 1.10294 0.90782 1.79678 1.78691 1.80295 0.22734 0.22828 0.22745 0.85262 0.72474 0.92447 0.80778 0.61574 0.95680 0.74387 1.22397 0.97502 1.01017 1.10294 0.90783 1.79677 1.78691 1.80295 0.22734 0.22828 0.22745 0.85255 0.72479 0.92447 0.80772 0.61585 0.95681 0.74387 1.22397 0.97502 1.01017 1.10294 0.90782 1.79678 1.78691 1.80295 0.22734 0.22828 0.22745 0.85262 0.72473 0.92447 0.80780 0.61575 0.95681 0.74387 1.22397 0.97502 1.01017 1.10294 0.90782 1.79677 1.78691 1.80295 0.22734 0.22828 0.22745 0.85255 0.72480 0.92447 0.80770 0.61585 0.95681 1.17448 0.81426 0.74912 0.59971 0.86174 0.74461 0.91427 0.00856 0.03955 0.26239 1.17448 0.81426 0.74912 0.59971 0.86174 0.74461 0.91427 0.00856 0.03955 0.26239 Mulliken charges: 1 1 2 3 4 5 6 Cl Cl Cl Cl C C 0.084361 0.084321 0.084338 0.084341 -0.168681 -0.168680 0.00000 -5.16410037e-06 -9.67646473e-05 -1.44898137e-09 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0002 0.0000 0.0002 -61.4839 -59.5929 -61.8965 0.0001 0.0000 0.0000 -0.4928 1.3982 -0.9054 0.0001 0.0000 0.0000 -0.0001 0.0018 0.0000 0.0000 0.0002 0.0000 0.0000 0.0006 0.0000 0.0000 -888.4192 -696.9138 -66.2597 -0.0167 0.0000 -0.0026 0.0000 0.0000 0.0000 -244.2112 -162.4805 -135.2910 0.0000 0.0000 -0.0028 0 -1915.955888 4.82E-9 7.947E-4 -0.3664048,1.0395516,-0.6731468,0.0000845,0.,0. C01 [X(C2Cl4)] -0.0000052 -0.0000968 0. @ -0.000435513 -0.000083382 -0.000000059 -0.000426439 0.000066913 0.000000059 0.000427516 0.000071803 -0.000000059 0.000432954 -0.000077592 0.000000059 0.002303105 0.000019361 0.000000000 -0.002301623 0.000002898 0.000000000 165.83339999999998 AuxInfo=1/0/N:5,6,1,2,3,4/E:(1,2)(3,4,5,6)/CRV:1.3,2.3/rA:6ClClClClC3C3/rB:;;;s1s2;s3s4s5;/rC:;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000031373 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 12 C1[X(C2Cl4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 165.83339999999998 0 1 AuxInfo=1/0/N:5,6,1,2,3,4/E:(1,2)(3,4,5,6)/CRV:1.3,2.3/rA:6ClClClClC3C3/rB:;;;s1s2;s3s4s5;/rC:;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30665.inp" -scrdir="/scratch/" chk=000031373-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 000031373 1 2 3 4 5 6 35 35 35 35 12 12 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 3 3 3 3 0 0 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| 0.002303 0.000795 0.004477 0.002351 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.663189e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 475.1811913727 92 192 92 40 40 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 0 165.83339999999998 AuxInfo=1/0/N:5,6,1,2,3,4/E:(1,2)(3,4,5,6)/CRV:1.3,2.3/rA:6ClClClClC3C3/rB:;;;s1s2;s3s4s5;/rC:;;;;;; 0.000000 3.024224 0.000000 4.464383 3.284027 0.000000 3.284029 4.464394 3.024222 0.000000 1.792173 1.792238 2.770958 2.770925 0.000000 2.770928 2.770948 1.792216 1.792199 1.359947 0.000000 C2Cl4 C1 1 C1 1 C1 1 0 0 0 0 0 0 165.83339999999998 AuxInfo=1/0/N:5,6,1,2,3,4/E:(1,2)(3,4,5,6)/CRV:1.3,2.3/rA:6ClClClClC3C3/rB:;;;s1s2;s3s4s5;/rC:;;;;;; 1.5801859 1.3017508 0.7137590 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= 1378 NPrTT= 6008 LenC2= 1179 LenP2D= 3659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 3.99D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 87 87 87 87 87 MxSgAt= 6 MxSgA2= 6. 1 Closed 1 0 1 -1915.92366465157 -1915.94090174770 -0.017237096135 -1915.95457055171 -0.013668804009 -1915.95419748938 0.000373062328 -1915.95558286931 -0.001385379926 -1915.95558829537 -0.000005426058 -1915.95588792382 -0.000299628457 -1915.95588804508 -0.000000121253 -1915.95588804463 0.000000000445 -1915.95588804671 -0.000000002085 -1915.95588804900 -0.000000002282 -1915.95588804901 -0.000000000017 -1915.95588804904 -0.000000000029 -1915.95588804905 -0.000000000003 -1915.95588805 14 1.910533212525e+03 -5.499387998812e+03 1.197717706866e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10112829. IVT= 45202 IEndB= 45202 NGot= 939524096 MDV= 930326114 LenX= 930326114 LenY= 930317209 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= 4278 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= 939523940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10068221. 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= 4278 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= 9.90D-15 4.76D-09 XBig12= 1.57D+02 1.06D+01. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 9.90D-15 4.76D-09 XBig12= 3.61D+01 1.94D+00. 18 vectors produced by pass 2 Test12= 9.90D-15 4.76D-09 XBig12= 4.31D-01 2.09D-01. 18 vectors produced by pass 3 Test12= 9.90D-15 4.76D-09 XBig12= 1.64D-03 1.43D-02. 18 vectors produced by pass 4 Test12= 9.90D-15 4.76D-09 XBig12= 2.81D-06 4.92D-04. 10 vectors produced by pass 5 Test12= 9.90D-15 4.76D-09 XBig12= 1.26D-09 8.33D-06. 2 vectors produced by pass 6 Test12= 9.90D-15 4.76D-09 XBig12= 7.92D-13 2.87D-07. 1 vectors produced by pass 7 Test12= 9.90D-15 4.76D-09 XBig12= 1.01D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 103 with 21 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 56.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.207 0.000 78.320 0.000 0.000 19.370 140.741 0.000 153.113 0.000 0.000 24.882 (Enter /mnt/data/applications/G09/g09/l716.exe) PT66.800S 2017-04-30T17:48:09.000+02:00 -100.74979 -100.74979 -100.74979 -100.74978 -10.04432 -10.04384 -9.22846 -9.22842 -9.22841 -9.22834 -7.05519 -7.05519 -7.05518 -7.05518 -7.03991 -7.03991 -7.03991 -7.03990 -7.03963 -7.03963 -7.03962 -7.03961 -0.88509 -0.83856 -0.80361 -0.78412 -0.68512 -0.52363 -0.47126 -0.46926 -0.40611 -0.40552 -0.34353 -0.33050 -0.31728 -0.31382 -0.31251 -0.30574 -0.28368 -0.23929 -0.08587 -0.07947 -0.07506 -0.06310 0.10569 0.17775 0.26075 0.29406 0.31476 0.35330 0.37654 0.40531 0.42843 0.56180 0.56216 0.57597 0.59908 0.61566 0.64543 0.64850 0.65817 0.69175 0.70163 0.73259 0.74374 0.77983 0.83408 0.99337 1.08522 1.09032 5.79850 5.80455 5.81660 5.81915 5.82551 5.84230 5.85858 5.86283 5.86310 5.88516 5.88832 5.91800 8.45810 8.72251 8.76156 8.90428 22.20124 22.57025 217.31855 217.61002 217.65461 217.82981 1-A. Mulliken charges: 1 1 2 3 4 5 6 Cl Cl Cl Cl C C 0.084360 0.084321 0.084338 0.084341 -0.168681 -0.168680 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Cl Cl Cl Cl C C 0.084360 0.084321 0.084338 0.084341 -0.168681 -0.168680 0.00000 -4.47310785e-06 -9.71684204e-05 1.90588501e-10 7.32068859e+01 -2.38686981e-04 7.83202469e+01 1.05673898e-09 1.75876090e-10 1.93704438e+01 -11.9381 -7.4248 -0.0013 0.0003 0.0018 3.1620 88.4929 161.2071 220.1927 1 2 3 4 5 6 7 8 9 10 11 12 A|A|A|A|A|A|A|A|A|A|A|A 88.4929 161.2071 220.1927 267.2119 292.5454 321.4159 403.6790 459.5707 699.2788 821.4852 883.1346 1594.3460 34.9689 31.6078 34.9548 13.2772 28.5524 32.3107 34.6940 12.2296 14.5158 13.8358 12.4808 12.0344 0.1613 0.4840 0.9985 0.5586 1.4397 1.9667 3.3310 1.5218 4.1821 5.5012 5.7352 18.0235 0.0000 1.5128 0.0000 2.3536 0.0016 0.0000 0.0000 0.0000 77.5641 219.0329 0.0000 0.0000 17 17 17 17 6 6 0.00 0.00 0.50 0.00 0.00 -0.50 0.00 0.00 0.50 0.00 0.00 -0.50 0.00 0.00 0.00 0.00 0.00 0.00 0.46 -0.05 0.00 -0.46 -0.05 0.00 0.46 -0.05 0.00 -0.46 -0.05 0.00 0.00 0.27 0.00 0.00 0.27 0.00 0.44 -0.23 0.00 0.44 0.23 0.00 -0.44 0.23 0.00 -0.44 -0.23 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 -0.69 0.00 0.00 -0.69 -0.06 0.42 0.00 -0.06 -0.42 0.00 -0.06 0.42 0.00 -0.06 -0.42 0.00 0.37 0.00 0.00 0.37 0.00 0.00 0.35 0.31 0.00 -0.35 0.31 0.00 -0.35 -0.31 0.00 0.35 -0.31 0.00 0.00 0.24 0.00 0.00 -0.24 0.00 -0.23 -0.44 0.00 -0.23 0.44 0.00 0.23 0.44 0.00 0.23 -0.44 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.70 0.00 0.00 -0.70 0.11 0.12 0.00 0.11 -0.12 0.00 0.11 0.12 0.00 0.11 -0.12 0.00 -0.67 0.00 0.00 -0.67 0.00 0.00 0.08 0.12 0.00 -0.08 0.12 0.00 0.08 0.12 0.00 -0.08 0.12 0.00 0.00 -0.68 0.00 0.00 -0.68 0.00 -0.02 -0.07 0.00 0.02 -0.07 0.00 0.02 0.07 0.00 -0.02 0.07 0.00 0.00 0.70 0.00 0.00 -0.70 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.71 0.00 0.00 -0.71 0.00 0.00 298.150 1.00000 1 2 3 4 5 6 17 17 17 17 6 6 34.96885 34.96885 34.96885 34.96885 12.00000 12.00000 163.87541 1142.10689 1386.39529 2528.50218 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 asymmetric 1 0.07584 0.06247 0.03425 1.58019 1.30175 0.71376 37159.4 127.32 231.94 316.81 384.46 420.91 462.45 580.80 661.22 1006.11 1181.93 1270.63 2293.91 0.014153 0.020991 0.021935 -0.018877 -1915.941735 -1915.934897 -1915.933953 -1915.974765 13.172 21.498 85.896 0.000 0.000 0.000 0.889 2.981 41.190 0.889 2.981 29.772 11.394 15.537 14.934 1 0.601 1.957 3.693 2 0.622 1.890 2.536 3 0.647 1.810 1.958 4 0.672 1.733 1.614 5 0.688 1.688 1.459 6 0.707 1.633 1.303 7 0.769 1.462 0.949 8 0.817 1.340 0.767 0.481767e+09 8.682837 19.992971 0.155908e+16 15.192868 34.982871 0.815711e-05 -5.088464 -11.716621 1 0.232401e+01 0.366239 0.843295 2 0.125361e+01 0.098161 0.226025 3 0.898249e+00 -0.046603 -0.107308 4 0.724276e+00 -0.140096 -0.322583 5 0.652777e+00 -0.185235 -0.426519 6 0.584362e+00 -0.233318 -0.537235 7 0.440338e+00 -0.356214 -0.820213 8 0.370233e+00 -0.431524 -0.993622 0.263978e+02 1.421567 3.273279 1 0.287719e+01 0.458969 1.056814 2 0.184964e+01 0.267087 0.614992 3 0.152803e+01 0.184133 0.423981 4 0.138010e+01 0.139910 0.322156 5 0.132226e+01 0.121318 0.279346 6 0.126908e+01 0.103488 0.238290 7 0.116626e+01 0.066794 0.153799 8 0.112215e+01 0.050052 0.115248 0.100000e+01 0.000000 0.000000 0.824567e+08 7.916226 18.227784 0.716267e+06 5.855075 13.481808 000031373 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0002 0.0000 0.0002 -61.4839 -59.5929 -61.8965 0.0003 0.0000 0.0000 -0.4928 1.3982 -0.9054 0.0003 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0005 0.0000 0.0000 -0.0002 0.0000 0.0000 -888.4191 -696.9139 -66.2597 0.0007 0.0000 0.0014 0.0000 0.0000 0.0000 -244.2112 -162.4805 -135.2910 0.0000 0.0000 0.0002 (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)|(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) 0 1-A -1915.955888 1.587E-9 7.946E-4 0.0141533 0.0209907 C01 [X(C2Cl4)] -0.0000045 -0.0000972 0. -0.2968776 -0.2449062 0.0000005 -0.3057857 -0.5300252 0.0000013 0.0000006 0.000001 0.0556149 -0.2969998 0.2449589 -0.0000005 0.3058096 -0.5298979 0.0000013 -0.0000006 0.000001 0.055579 -0.2968626 -0.2448994 -0.0000005 -0.3057592 -0.5300213 -0.0000013 -0.0000006 -0.000001 0.0555952 -0.2970166 0.2449668 0.0000005 0.3058337 -0.529901 -0.0000013 0.0000006 -0.000001 0.0555969 0.5938787 -0.0000357 0. -0.0000393 1.0599225 -0.000004 0. -0.0000026 -0.111193 0.5938779 -0.0000842 0. -0.0000591 1.0599229 0.000004 0. 0.0000026 -0.111193 73.2068861|-0.0008133|78.3202468|0.|0.|19.3704438 0.08882658 0.07549551 0.15321891 -0.00000014 -0.00000027 0.00796329 0.00410532 -0.00601135 0. 0.08884608 0.00602121 -0.03599502 0.00000007 -0.07548204 0.15314536 0. 0.00000007 0.00282076 0.00000014 -0.00000027 0.00796826 -0.00168933 0.00022382 -0.00000001 -0.00723668 -0.00067172 0. 0.08881374 0.00022394 0.00146407 -0.00000002 0.00066901 0.00395297 0. 0.07547492 0.15319483 0.00000001 0.00000002 0.00413486 0. 0. -0.00108314 0.00000014 0.00000027 0.00796695 -0.00723623 0.00066880 0. -0.00168924 -0.00022484 0.00000001 0.00410530 -0.00601126 0. 0.08885810 -0.00067151 0.00395341 0. -0.00022471 0.00146429 -0.00000002 0.00602125 -0.03599531 -0.00000007 -0.07550084 0.15316696 0. 0. -0.00108324 -0.00000001 0.00000002 0.00413480 0. -0.00000007 0.00282080 -0.00000014 0.00000027 0.00796491 -0.06999556 -0.06784435 0.00000014 -0.07000656 0.06782191 -0.00000014 -0.01400970 -0.00253293 0. -0.01401967 0.00253461 0. 0.65883665 -0.05101640 -0.10545789 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