Gaussian 09 GINC-KIMIK2098 CBGUSER 000136312 EM64L-G09RevD.01 10-Jul-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 112.0257128 0 1 AuxInfo=1/0/N:7,5,6,1,2,3,4/E:(2,3)(4,5,6,7)/CRV:1.2,2.3,3.3/rA:7FFFFC3C3C2/rB:;;;s1s2;s3s4;s5s6;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5664.inp" -scrdir="/scratch/" chk=000136312.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 000136312 1 2 3 4 5 6 7 19 19 19 19 12 12 12 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 1 1 1 1 0 0 0 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 3 4 5 6 5 5 6 6 7 7 1.3493 1.3492 1.349 1.3492 1.2967 1.2967 estimate D2E/DX2|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 7 7 4 7 7 119.934 120.0343 120.0317 119.9334 120.0298 120.0368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A7 A8 5 5 7 7 6 6 2 2 -1 -2 179.9691 estimate D2E/DX2|estimate D2E/DX2 180.0086 D1 D2 D3 D4 1 1 2 2 5 5 5 5 6 6 6 6 3 4 3 4 0.0021 179.946 -179.897 0.0469 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= 903 NPrTT= 4998 LenC2= 841 LenP2D= 3351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 2.16D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01307 0.02399 0.03019 0.05936 0.07280 0.21586 0.23911 0.25049 0.25116 0.37207 0.54889 0.55190 0.55332 0.68123 0.77316 RFO step: Lambda=-3.16603845D-06 EMin= 1.30668021D-02 1 2 3 0.00405732 0.00001478 0.00000000 0.00001073 0.00000143 0.00000143 R1 R2 R3 R4 R5 R6 A1 A2 A3 A4 A5 A6 A7 A8 D1 D2 D3 D4 2.61422 2.61586 2.61442 2.61436 2.48007 2.48072 1.89275 2.19558 2.19486 1.89301 2.19473 2.19545 3.14548 3.14487 1.56431 -1.57466 -1.57640 1.56781 0.00004 -0.00043 0.00003 -0.00002 -0.00012 -0.00049 -0.00007 0.00002 0.00005 -0.00006 0.00009 -0.00003 -0.00012 -0.00002 0.00010 0.00005 0.00009 0.00005 -0.00013 -0.00012 -0.00014 -0.00014 0.00002 0.00003 0.00016 -0.00008 -0.00008 0.00016 -0.00008 -0.00009 0.00008 -0.00011 -0.00006 0.00004 0.00050 0.00060 0.00031 -0.00062 0.00024 0.00019 -0.00025 -0.00080 -0.00031 0.00029 0.00002 -0.00028 0.00026 0.00002 -0.00519 0.00023 0.00770 0.00426 0.00666 0.00322 0.00017 -0.00074 0.00010 0.00005 -0.00023 -0.00078 -0.00015 0.00021 -0.00006 -0.00012 0.00019 -0.00007 -0.00511 0.00013 0.00764 0.00430 0.00716 0.00383 2.61440 2.61512 2.61452 2.61441 2.47984 2.47994 1.89259 2.19579 2.19480 1.89289 2.19491 2.19538 3.14037 3.14500 1.57195 -1.57036 -1.56924 1.57164 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000487 0.000166 0.006936 0.004057 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.607032e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 1 2 3 4 5 6 5 5 6 6 7 7 1.3834 1.3843 1.3835 1.3835 1.3124 1.3127 -DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0005 A1 A2 A3 A4 A5 A6 1 1 2 3 3 4 5 5 5 6 6 6 2 7 7 4 7 7 108.4464 125.7976 125.7561 108.4614 125.7485 125.79 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A7 5 7 6 2 -1 180.2228 -DE/DX|=|-0.0001 D1 D2 D3 1 1 2 5 5 5 6 6 6 3 4 3 89.6283 -90.2213 -90.3213 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 112.0257128 AuxInfo=1/0/N:7,5,6,1,2,3,4/E:(2,3)(4,5,6,7)/CRV:1.2,2.3,3.3/rA:7FFFFC3C3C2/rB:;;;s1s2;s3s4;s5s6;/rC:;;;;;;; 0.000000 2.336200 0.000000 3.944500 4.583732 0.000000 4.584060 3.943400 2.336000 0.000000 1.349282 1.349228 3.471173 3.470958 0.000000 3.471422 3.470871 1.349045 1.349241 2.593400 0.000000 2.292034 2.291957 2.291776 2.292027 1.296700 1.296700 0.000000 4.8743547 1.5046880 1.1497625 -10.13024 -9.88546 -1.21742 -1.21654 -1.17043 -1.16996 -0.75500 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-0.87756 0.00000 0.00005 0.00001 0.00004 0.00002 -0.00004 -0.00015 -0.00020 0.00000 0.00008 0.00000 0.00001 -0.02854 0.00039 0.00000 0.00003 0.00002 0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00126 0.00146 -0.00100 -0.00131 -0.02127 0.00522 0.00000 -0.00406 0.07895 -0.00006 -0.00002 -0.00001 -0.12131 -0.00004 -0.08384 -0.00012 0.00014 0.00004 0.00007 -0.00005 0.00001 -0.00007 -0.00004 -0.00010 -0.07323 0.00002 0.00001 -0.00022 0.00171 0.38480 0.00077 0.00214 4.12835 0.00048 -0.00069 0.00011 -0.00054 -0.00122 -0.00089 0.00066 0.00441 3.74501 -0.00338 -0.00004 -0.00033 0.00001 0.00159 0.44057 -0.01982 -5.29743 -0.00098 -0.01239 -6.53553 0.00582 -0.00663 -0.00285 0.00130 0.00293 5.43387 -0.00025 2.15170 0.00406 0.00000 -0.00005 -0.90465 0.00002 -0.00011 0.17534 -0.00041 -0.00003 -0.00094 0.00080 0.00108 -0.00084 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00908 0.00066 0.00002 -0.00001 0.00003 -0.00012 0.10723 0.00032 0.00000 -0.00002 0.00018 -0.00008 0.00005 0.03722 -0.00013 -0.00004 0.00000 0.24545 -0.00062 0.00023 -0.00010 0.00000 -0.00011 0.00009 -0.00257 0.00001 0.00205 -0.37080 1.40159 -0.00004 -0.00042 0.00278 0.00021 0.00000 2.95463 0.00065 -0.00016 -0.00019 -0.00017 -0.00023 0.00023 0.00000 -0.00025 0.00117 0.41663 -0.00039 0.00000 0.00124 2.34632 -0.00093 0.00012 -0.00004 0.00046 -1.69538 -0.00009 0.00004 -0.00023 0.00004 -0.00004 0.00005 -0.20208 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00003 -0.00001 0.00000 0.00002 -0.02330 -0.00005 -0.00002 -0.00001 -0.00014 0.00000 -0.00002 0.00004 0.21150 0.00000 0.00001 -0.00335 -0.00111 0.85561 -0.00053 0.00030 -0.00149 -0.33166 0.00024 0.00000 0.00000 0.00011 0.00020 0.00155 0.00265 2.59763 0.00000 -0.00012 0.00000 -0.00068 0.00027 0.00013 -0.00056 0.00196 0.00011 -0.00131 0.00000 0.00044 1.34432 -0.00850 0.00000 0.00015 -0.00208 -0.00043 0.00022 0.00000 0.00001 -0.00009 -0.00005 -0.00019 -0.00004 -0.00003 0.00000 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.13104 0.86120 1.03757 0.90126 1.39554 1.16671 1.34785 0.42832 0.34864 0.47697 1.13104 0.86120 1.03757 0.90124 1.39571 1.16658 1.34785 0.42842 0.34851 0.47697 1.13104 0.86120 1.03757 0.90121 1.39561 1.16675 1.34784 0.42828 0.34852 0.47693 1.13104 0.86120 1.03757 0.90124 1.39565 1.16663 1.34785 0.42841 0.34854 0.47697 1.17462 0.81404 0.80026 0.20405 0.89658 0.75022 0.75414 0.09799 0.05646 0.13157 1.17462 0.81404 0.80027 0.20388 0.89663 0.75023 0.75418 0.09799 0.05646 0.13155 1.17373 0.81492 0.68566 0.19730 0.88096 1.20154 0.71909 0.00113 0.37533 0.21025 -0.0011 -0.0006 0.0015 0.0020 -36.5306 -40.3490 -34.0172 -0.0020 0.0010 0.0000 0.4350 -3.3834 2.9484 -0.0020 0.0010 0.0000 -0.0075 0.0003 -0.0026 -0.0024 0.0013 0.0089 -0.0013 -0.0002 -0.0014 -0.0017 -608.7857 -189.0504 -26.6255 -0.0109 -0.0042 -0.0031 0.0000 -0.0055 0.0000 -142.0499 -97.7515 -35.6202 0.0000 -0.0029 -0.0013 0 0 0 0 0 0 0 112.0257128 AuxInfo=1/0/N:7,5,6,1,2,3,4/E:(2,3)(4,5,6,7)/CRV:1.2,2.3,3.3/rA:7FFFFC3C3C2/rB:;;;s1s2;s3s4;s5s6;/rC:;;;;;;; 0.000000 2.245387 0.000000 4.525695 4.532406 0.000000 4.530478 4.531919 2.245042 0.000000 1.383387 1.384253 3.611714 3.613532 0.000000 3.611368 3.614650 1.383493 1.383459 2.625130 0.000000 2.400014 2.400346 2.399884 2.400298 1.312398 1.312738 0.000000 5.2769710 1.1725541 1.1713203 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= 69 69 69 69 69 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 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 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= 903 NPrTT= 4998 LenC2= 829 LenP2D= 3303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 2.29D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 69 69 69 69 69 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 0 1 -512.824732070669 -512.912827004185 -0.088094933516 -512.989766439148 -0.076939434963 -512.488804496820 0.500961942328 -512.992409803875 -0.503605307055 -512.667447387129 0.324962416746 -513.007689647384 -0.340242260255 -513.010295620883 -0.002605973499 -513.010347406478 -0.000051785595 -513.010347354863 0.000000051615 -513.010295084553 0.000052270309 -513.010295073239 0.000000011315 -513.010295095951 -0.000000022713 -513.010295097583 -0.000000001632 -513.010295106515 -0.000000008931 -513.010295106697 -0.000000000182 -513.010295106702 -0.000000000005 -513.010295106704 -0.000000000001 -513.010295107 18 5.114411167165e+02 -1.779407845885e+03 4.735738970638e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013163. IVT= 34244 IEndB= 34244 NGot= 2818572288 MDV= 2815449190 LenX= 2815449190 LenY= 2815443849 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.40343539e-04 -2.53104040e-04 5.83504977e-04 1 2 3 4 5 6 7 9 9 9 9 6 6 6 0.054102350 0.009063100 0.000149996 0.054143001 -0.009142074 -0.000126371 -0.054207580 0.009208232 -0.000144715 -0.054119138 -0.009138835 0.000131726 -0.061966351 0.000038929 -0.000106897 0.062017557 -0.000063240 -0.000036806 0.000030161 0.000033888 0.000133068 0.062017557 0.030664094 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -513.099224081330 -513.099721391915 -0.000497310586 -513.099637324842 0.000084067073 -513.099753819193 -0.000116494351 -513.099756145541 -0.000002326348 -513.099843047045 -0.000086901504 -513.099843019558 0.000000027487 -513.099843077877 -0.000000058320 -513.099843078747 -0.000000000870 -513.099843079931 -0.000000001184 -513.099843080177 -0.000000000246 -513.099843080184 -0.000000000007 -513.099843080 12 5.109295438624e+02 -1.764656850726e+03 4.664428641766e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013163. IVT= 34244 IEndB= 34244 NGot= 2818572288 MDV= 2815449190 LenX= 2815449190 LenY= 2815443849 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 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 -24.341021 -24.341008 -24.340981 -24.340718 -10.128730 -10.128607 -9.972543 -1.202896 -1.202169 -1.147711 -1.147470 -0.785052 -0.697390 -0.588606 -0.561372 -0.536213 -0.536033 -0.478598 -0.478392 -0.417042 -0.406728 -0.401111 -0.400939 -0.387598 -0.387445 -0.289821 -0.289538 -0.100846 -0.100111 -0.009846 0.009260 0.150767 0.151380 0.170390 0.191899 0.222175 0.222306 0.233337 0.319549 0.319791 0.378982 0.394738 0.425826 0.426009 0.750683 0.751621 0.761991 0.762838 0.768160 0.828939 0.829336 0.884082 0.924741 0.960586 0.967610 0.967733 0.984728 0.984826 1.039833 1.736262 1.760974 1.836754 1.837161 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1.43708 0.58440 -0.64523 -0.01119 -0.00014 -0.00199 -1.01915 0.07130 0.00020 -0.00007 0.00059 0.00012 0.00046 0.12088 -0.01169 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.13104 0.86125 1.03405 0.91430 1.30702 1.29754 1.30027 0.42487 0.43406 0.43572 1.13104 0.86125 1.03403 0.91448 1.30607 1.29791 1.30055 0.42463 0.43459 0.43618 1.13104 0.86125 1.03404 0.91433 1.30720 1.29884 1.29878 0.42498 0.43495 0.43483 1.13104 0.86125 1.03404 0.91434 1.30612 1.30009 1.29861 0.42439 0.43562 0.43472 1.17455 0.81423 0.78483 0.20494 0.86053 0.77533 0.77753 0.08012 0.08329 0.08515 1.17454 0.81423 0.78489 0.20467 0.86057 0.77721 0.77569 0.08019 0.08469 0.08373 1.17409 0.81464 0.72407 0.25704 0.91114 0.88013 0.87939 0.00386 0.25683 0.25655 Mulliken charges: 1 1 2 3 4 5 6 7 F F F F C C C -0.140125 -0.140738 -0.140241 -0.140212 0.359489 0.359567 -0.157741 0.00000 -1.92333772e-03 9.02231307e-04 1.26249214e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0049 0.0023 0.0032 0.0063 -41.1591 -37.1579 -37.1333 0.0102 0.0074 -0.0008 -2.6756 1.3255 1.3501 0.0102 0.0074 -0.0008 -0.0280 0.0147 0.0083 -0.0480 0.0101 0.0037 0.0387 0.0035 0.0096 -4.6491 -705.5836 -101.8237 -101.1142 0.2734 0.0912 0.2332 -0.0116 0.0295 -0.0002 -133.2549 -133.0613 -34.2290 -0.0041 0.0059 0.0765 0 -513.0998431 9.147E-9 2.051E-4 -1.9892641,0.9854776,1.0037865,0.0075711,0.0054866,-0.0006089 C01 [X(C3F4)] -0.0019233 0.0009022 0.0012625 @ 0.000050441 -0.000039205 0.000061512 -0.000214041 0.000309876 0.000214486 -0.000065267 -0.000071058 -0.000056791 -0.000001550 0.000050539 0.000017919 0.000047790 -0.000336525 -0.000316233 0.000553566 0.000011132 -0.000005788 -0.000370940 0.000075242 0.000084895 112.0257128 AuxInfo=1/0/N:7,5,6,1,2,3,4/E:(2,3)(4,5,6,7)/CRV:1.2,2.3,3.3/rA:7FFFFC3C3C2/rB:;;;s1s2;s3s4;s5s6;/rC:;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000136312 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 15 C1[X(C3F4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 112.0257128 0 1 AuxInfo=1/0/N:7,5,6,1,2,3,4/E:(2,3)(4,5,6,7)/CRV:1.2,2.3,3.3/rA:7FFFFC3C3C2/rB:;;;s1s2;s3s4;s5s6;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9438.inp" -scrdir="/scratch/" chk=000136312-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 000136312 1 2 3 4 5 6 7 19 19 19 19 12 12 12 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 1 1 1 1 0 0 0 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| 0.000554 0.000205 0.005826 0.002998 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.567214e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 274.1845883594 70 168 70 27 27 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 0 112.0257128 AuxInfo=1/0/N:7,5,6,1,2,3,4/E:(2,3)(4,5,6,7)/CRV:1.2,2.3,3.3/rA:7FFFFC3C3C2/rB:;;;s1s2;s3s4;s5s6;/rC:;;;;;;; 0.000000 2.245387 0.000000 4.525694 4.532406 0.000000 4.530479 4.531920 2.245042 0.000000 1.383386 1.384254 3.611714 3.613532 0.000000 3.611367 3.614651 1.383493 1.383459 2.625129 0.000000 2.400013 2.400345 2.399885 2.400299 1.312397 1.312738 0.000000 C3F4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 112.0257128 AuxInfo=1/0/N:7,5,6,1,2,3,4/E:(2,3)(4,5,6,7)/CRV:1.2,2.3,3.3/rA:7FFFFC3C3C2/rB:;;;s1s2;s3s4;s5s6;/rC:;;;;;;; 5.2769707 1.1725541 1.1713202 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= 903 NPrTT= 4998 LenC2= 829 LenP2D= 3303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 2.29D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 69 69 69 69 69 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 0 1 -512.964647846246 -513.013251222206 -0.048603375960 -513.096486116649 -0.083234894443 -513.096508502124 -0.000022385475 -513.099735193920 -0.003226691795 -513.099755945800 -0.000020751880 -513.099756986040 -0.000001040241 -513.099843215555 -0.000086229514 -513.099843212394 0.000000003160 -513.099843227103 -0.000000014709 -513.099843234271 -0.000000007168 -513.099843234498 -0.000000000227 -513.099843234514 -0.000000000016 -513.099843234517 -0.000000000003 -513.099843235 14 5.109295438077e+02 -1.764656834360e+03 4.664428589586e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4013135. IVT= 34216 IEndB= 34216 NGot= 939524096 MDV= 936401026 LenX= 936401026 LenY= 936395685 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= 2485 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= 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. 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= 939523952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3979660. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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= 4.84D-15 4.17D-09 XBig12= 1.89D+02 9.43D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 4.84D-15 4.17D-09 XBig12= 5.31D+01 2.43D+00. 21 vectors produced by pass 2 Test12= 4.84D-15 4.17D-09 XBig12= 2.45D-01 1.58D-01. 21 vectors produced by pass 3 Test12= 4.84D-15 4.17D-09 XBig12= 9.39D-04 7.78D-03. 21 vectors produced by pass 4 Test12= 4.84D-15 4.17D-09 XBig12= 4.87D-07 1.58D-04. 7 vectors produced by pass 5 Test12= 4.84D-15 4.17D-09 XBig12= 2.73D-10 3.57D-06. 3 vectors produced by pass 6 Test12= 4.84D-15 4.17D-09 XBig12= 8.38D-14 5.68D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 115 with 24 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 35.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.176 -0.007 21.515 -0.016 0.001 21.440 158.566 -0.020 34.863 -0.045 0.004 34.687 (Enter /mnt/data/applications/G09/g09/l716.exe) PT61.800S 2017-07-10T20:05:55.000+02:00 -24.34102 -24.34101 -24.34098 -24.34072 -10.12873 -10.12861 -9.97254 -1.20290 -1.20217 -1.14771 -1.14747 -0.78505 -0.69739 -0.58861 -0.56137 -0.53621 -0.53603 -0.47860 -0.47839 -0.41704 -0.40673 -0.40111 -0.40094 -0.38760 -0.38745 -0.28982 -0.28954 -0.10085 -0.10011 -0.00985 0.00926 0.15077 0.15138 0.17039 0.19190 0.22218 0.22231 0.23334 0.31955 0.31979 0.37898 0.39474 0.42583 0.42601 0.75068 0.75162 0.76199 0.76284 0.76816 0.82894 0.82934 0.88408 0.92474 0.96059 0.96761 0.96773 0.98473 0.98483 1.03983 1.73626 1.76097 1.83675 1.83716 22.09301 22.44144 22.61988 52.86043 52.87288 52.90154 52.90179 1-A. 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