Gaussian 09 GINC-KIMIK2123 CBGUSER 000009622 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 82.4615032 0 1 AuxInfo=1/0/N:4,1,2,3/CRV:1.3,4.1/rA:4ClFO1C3/rB:;;s1s2s3;/rC:;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8759.inp" -scrdir="/scratch/" chk=000009622.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 000009622 1 2 3 4 35 19 16 12 34.9688527 18.9984033 15.9949146 12.0000000 3 1 0 0 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 1 2 3 4 4 4 1.7241 1.3422 1.2232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 1 1 2 4 4 4 2 3 3 115.6414 128.1875 116.1711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 1 4 3 2 -179.979 estimate|D2E/DX2 3.00e-01 1.00e-07 1.00e-06 20 100 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 4 4 4 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= 406 NPrTT= 2036 LenC2= 392 LenP2D= 1528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 48 RedAO= T EigKep= 1.39D-02 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.04030 0.17517 0.25786 0.28075 0.55468 0.93020 RFO step: Lambda=-2.86302382D-06 EMin= 4.03041009D-02 1 2 0.00122773 0.00000032 0.00000035 0.00000000 R1 R2 R3 A1 A2 A3 D1 3.43283 2.65277 2.29256 1.88791 2.22135 2.17393 3.14157 0.00043 -0.00105 -0.00037 0.00022 0.00015 -0.00037 0.00000 0.00138 0.00022 -0.00058 -0.00027 0.00036 -0.00009 0.00000 0.00031 -0.00203 0.00014 0.00093 0.00021 -0.00114 0.00003 0.00169 -0.00180 -0.00044 0.00066 0.00056 -0.00122 0.00003 3.43452 2.65097 2.29212 1.88857 2.22192 2.17270 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001049 0.000482 0.001911 0.001228 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.729277e-06 Optimization completed. -- Stationary point found. 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-0.10315 -0.10862 -0.06373 0.10959 0.00000 0.00103 -0.00144 0.00001 -0.00012 -0.00003 0.00000 0.00186 -0.00428 0.01373 -0.00071 0.02189 -0.01826 0.00000 -0.00336 -0.07122 -0.00001 0.11216 -0.00002 0.06675 -0.00002 0.04089 0.80409 1.18862 0.00008 0.91601 0.73555 0.39621 0.16947 0.32561 -0.00005 -0.71454 -0.00055 0.00748 0.09968 -0.00031 0.89161 -0.29213 0.86772 -0.94719 -0.00001 -0.17220 -0.01277 0.00763 -0.00429 0.11622 -0.09875 0.00146 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00147 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.10887 0.00000 0.00001 -0.05043 0.00000 -0.00018 0.00000 0.33887 0.00033 0.00003 -0.00028 1.42489 0.00012 0.00002 -0.00008 -0.00005 -0.00007 -0.10506 0.00034 -0.63558 -0.00008 0.00082 -1.00858 -0.00066 -0.00045 -0.00025 -0.00009 -0.14197 0.00001 -0.00002 -0.00005 0.00001 -0.00003 -0.00001 -0.00001 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74388 1.22396 0.97469 1.01075 1.11242 0.87793 1.78165 1.80451 1.80113 0.22793 0.22627 0.22713 0.66592 0.95576 0.90577 0.47196 0.94340 0.92240 1.13102 0.86125 1.03500 0.89380 1.35748 1.19805 1.36526 0.44120 0.33410 0.48553 1.13261 0.85906 0.99162 0.83078 1.18637 1.17907 0.99330 0.30870 0.29254 0.34146 1.17458 0.81425 0.83469 0.23906 0.87800 0.79816 0.79065 0.10783 0.09975 0.16735 -1.5443 0.6857 -0.0003 1.6897 -28.6919 -30.9414 -26.8713 0.9269 -0.0003 0.0002 0.1430 -2.1065 1.9636 0.9269 -0.0003 0.0002 28.8416 4.2308 0.0000 9.5719 1.7445 0.0004 11.9636 0.8806 -0.0001 0.0002 -239.8177 -101.5324 -23.8615 0.9021 -0.0027 0.4821 0.0019 -0.0013 0.0015 -60.6680 -46.5227 -20.0706 0.0006 -0.0005 -0.3785 0 0 0 0 82.4615032 AuxInfo=1/0/N:4,1,2,3/CRV:1.3,4.1/rA:4ClFO1C3/rB:;;s1s2s3;/rC:;;;; 0.000000 2.619335 0.000000 2.727843 2.318275 0.000000 1.816577 1.403786 1.213170 0.000000 10.7354447 4.8101885 3.3218018 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= 47 47 47 47 47 MxSgAt= 4 MxSgA2= 4. 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 4 4 4 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 4 4 4 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 4 4 4 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= 406 NPrTT= 2036 LenC2= 391 LenP2D= 1509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 48 RedAO= T EigKep= 1.69D-02 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 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= 47 47 47 47 47 MxSgAt= 4 MxSgA2= 4. 1 Closed 1 0 1 -672.741678354802 -672.268875175921 0.472803178881 -672.594259815399 -0.325384639478 -672.908631303828 -0.314371488429 -672.906242511659 0.002388792169 -672.903130298363 0.003112213296 -672.912078513792 -0.008948215429 -672.912242784126 -0.000164270334 -672.912244551443 -0.000001767318 -672.912308102782 -0.000063551339 -672.912308176086 -0.000000073303 -672.912308149562 0.000000026524 -672.912308181616 -0.000000032054 -672.912308183713 -0.000000002097 -672.912308183740 -0.000000000027 -672.912308183739 0.000000000000 -672.912308183741 -0.000000000002 -672.912308184 17 6.710751524728e+02 -1.894888469947e+03 4.018930740175e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1587220. IVT= 26142 IEndB= 26142 NGot= 4160749568 MDV= 4160031351 LenX= 4160031351 LenY= 4160028606 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= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.07585147e-01 2.69775271e-01 -1.12280750e-04 1 2 3 4 17 9 8 6 -0.031390262 0.005340509 -0.000008018 0.000210493 0.055931745 -0.000010973 -0.009631511 -0.017966536 -0.000016486 0.040811280 -0.043305718 0.000035477 0.055931745 0.025978812 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -672.921455266876 -672.921467497467 -0.000012230591 -672.921413128472 0.000054368996 -672.921497254309 -0.000084125837 -672.921499486875 -0.000002232566 -672.921499564266 -0.000000077391 -672.921499566675 -0.000000002409 -672.921499566999 -0.000000000324 -672.921499567016 -0.000000000017 -672.921499567 9 6.708021206999e+02 -1.886275447240e+03 3.978174698668e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1587220. IVT= 26142 IEndB= 26142 NGot= 4160749568 MDV= 4160031351 LenX= 4160031351 LenY= 4160028606 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= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.01729 -0.01505 0.00001 0.02769 -0.08401 0.00000 0.10260 0.00000 0.00245 0.00002 0.03188 0.41586 1.36677 0.00006 0.97976 0.71453 0.40948 -0.31286 0.00374 0.00000 -0.72435 0.00003 0.01343 0.17924 -0.00005 -0.72363 -0.15479 0.98941 -0.96094 -0.00001 -0.14666 -0.06615 -0.00595 0.00223 0.12227 -0.10342 -0.00160 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00132 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.11250 0.00000 0.00000 -0.02703 0.00000 0.02966 0.00000 0.33280 -0.00003 -0.00001 -0.00007 1.39342 -0.00002 -0.00005 -0.00002 0.00001 0.00000 -0.01408 -0.00001 -0.62813 0.00000 -0.00002 -0.97491 0.00001 0.00007 -0.00005 0.00004 -0.12761 0.00000 0.00001 0.00001 0.00000 -0.00001 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74389 1.22394 0.97492 1.01108 1.10971 0.89317 1.78064 1.80441 1.80112 0.22867 0.22669 0.22753 0.64459 0.94985 0.90115 0.51391 0.96148 0.94209 1.13109 0.86121 1.03664 0.90784 1.38919 1.13530 1.36589 0.46732 0.34382 0.49499 1.13265 0.85900 0.99733 0.82663 1.19880 1.14483 1.00728 0.30867 0.26690 0.34015 1.17475 0.81421 0.82757 0.28292 0.84886 0.78590 0.75515 0.10679 0.08481 0.16464 Mulliken charges: 1 1 2 3 4 Cl F O C 0.061131 -0.133293 -0.082229 0.154391 0.00000 -3.61225283e-01 1.26874916e-01 -6.27583757e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9181 0.3225 0.0000 0.9731 -28.8227 -31.0318 -27.0593 0.7107 0.0000 0.0002 0.1486 -2.0605 1.9119 0.7107 0.0000 0.0002 30.6190 3.1370 0.0007 10.0677 1.6450 0.0000 12.5052 0.5368 0.0001 0.0001 -247.6460 -109.9702 -24.1636 2.3271 -0.0020 2.6787 0.0019 -0.0024 0.0017 -63.7932 -48.0198 -21.5721 0.0007 -0.0009 0.3291 0 -672.9214996 8.45E-9 4.378E-4 0.110466,-1.5319442,1.4214782,0.5283601,-0.0000331,0.0001272 C01 [X(C1Cl1F1O1)] -0.3612253 0.1268749 -0.0000063 @ -0.000429725 -0.000013073 0.000000529 -0.000158061 -0.001058651 0.000000696 -0.000024137 0.000436434 0.000000873 0.000611923 0.000635291 -0.000002098 82.4615032 AuxInfo=1/0/N:4,1,2,3/CRV:1.3,4.1/rA:4ClFO1C3/rB:;;s1s2s3;/rC:;;;; Gaussian 09 GINC-KIMIK2157 CBGUSER 000009622 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 6 C1[X(CClFO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 82.4615032 0 1 AuxInfo=1/0/N:4,1,2,3/CRV:1.3,4.1/rA:4ClFO1C3/rB:;;s1s2s3;/rC:;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28357.inp" -scrdir="/scratch/" chk=000009622-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 000009622 1 2 3 4 35 19 16 12 34.9688527 18.9984033 15.9949146 12.0000000 3 1 0 0 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| 0.001012 0.000430 0.002723 0.001250 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.865950e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 144.7343394434 48 108 48 20 20 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 4 4 4 1.00e+00 60 F 0 0 0 0 82.4615032 AuxInfo=1/0/N:4,1,2,3/CRV:1.3,4.1/rA:4ClFO1C3/rB:;;s1s2s3;/rC:;;;; 0.000000 2.619335 0.000000 2.727843 2.318275 0.000000 1.816578 1.403787 1.213170 0.000000 CClFO C1 1 C1 1 C1 1 0 0 0 0 82.4615032 AuxInfo=1/0/N:4,1,2,3/CRV:1.3,4.1/rA:4ClFO1C3/rB:;;s1s2s3;/rC:;;;; 10.7354419 4.8101872 3.3218009 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= 406 NPrTT= 2036 LenC2= 391 LenP2D= 1509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 48 RedAO= T EigKep= 1.69D-02 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 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= 47 47 47 47 47 MxSgAt= 4 MxSgA2= 4. 1 Closed 1 0 1 -672.765933778265 -672.377922733952 0.388011044313 -672.660103457822 -0.282180723870 -672.919876304111 -0.259772846288 -672.918882905538 0.000993398572 -672.916868010035 0.002014895504 -672.921293531952 -0.004425521918 -672.921399287572 -0.000105755620 -672.921400601681 -0.000001314108 -672.921494961900 -0.000094360220 -672.921495060547 -0.000000098646 -672.921495055190 0.000000005356 -672.921495062018 -0.000000006827 -672.921495062353 -0.000000000336 -672.921495062577 -0.000000000224 -672.921495062584 -0.000000000007 -672.921495062583 0.000000000001 -672.921495063 17 6.708021152198e+02 -1.886275390506e+03 3.978174407803e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1587488. IVT= 26410 IEndB= 26410 NGot= 2818572288 MDV= 2817853803 LenX= 2817853803 LenY= 2817851058 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= 1176 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= 4. Will process 5 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111 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= 2818572196 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1560879. 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= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 3.73D-15 6.67D-09 XBig12= 6.80D+01 5.08D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.73D-15 6.67D-09 XBig12= 2.06D+01 1.21D+00. 12 vectors produced by pass 2 Test12= 3.73D-15 6.67D-09 XBig12= 2.47D-01 2.65D-01. 12 vectors produced by pass 3 Test12= 3.73D-15 6.67D-09 XBig12= 9.27D-04 8.14D-03. 12 vectors produced by pass 4 Test12= 3.73D-15 6.67D-09 XBig12= 1.21D-06 3.12D-04. 4 vectors produced by pass 5 Test12= 3.73D-15 6.67D-09 XBig12= 4.99D-10 5.46D-06. 2 vectors produced by pass 6 Test12= 3.73D-15 6.67D-09 XBig12= 1.41D-13 1.07D-07. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 66 with 12 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 22.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 35.232 -3.142 20.992 0.001 0.000 9.784 74.836 -12.525 46.757 0.002 -0.002 12.421 (Enter /mnt/data/applications/G09/g09/l716.exe) PT29S 2017-04-16T18:43:04.000+02:00 -100.76429 -24.34318 -18.85445 -10.14126 -9.24282 -7.06924 -7.05542 -7.05347 -1.17868 -1.05702 -0.83101 -0.59431 -0.51133 -0.48147 -0.46911 -0.39028 -0.38001 -0.33847 -0.32865 -0.30911 -0.11701 -0.09135 0.06333 0.18519 0.23248 0.25269 0.34594 0.48107 0.56113 0.57527 0.60641 0.64889 0.66117 0.71658 0.80833 0.84368 0.87722 0.93441 1.50117 1.73587 5.81426 5.82627 5.83058 8.56361 22.21170 41.39556 52.85480 217.44013 1-A. Mulliken charges: 1 1 2 3 4 Cl F O C 0.061131 -0.133291 -0.082230 0.154390 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 Cl F O C 0.061131 -0.133291 -0.082230 0.154390 0.00000 -3.57076004e-01 1.38102909e-01 -6.71933809e-06 3.52320697e+01 -3.14247062e+00 2.09918066e+01 6.22308092e-04 -4.99442081e-04 9.78443990e+00 0.0032 0.0033 0.0041 10.1823 16.6330 25.4545 363.9582 435.4068 587.1174 1 2 3 4 5 6 A|A|A|A|A|A 363.9581 435.4067 587.1173 656.1862 936.6848 1773.4240 19.2162 21.4941 12.7553 15.9708 13.6774 13.2876 1.4998 2.4008 2.5905 4.0516 7.0704 24.6218 1.9552 1.7705 12.5654 79.8209 380.6286 361.5948 17 9 8 6 0.17 0.31 0.00 -0.69 -0.17 0.00 0.42 -0.17 0.00 0.03 -0.41 0.00 0.51 -0.10 0.00 -0.28 0.27 0.00 -0.70 -0.22 0.00 -0.12 0.14 0.00 0.00 0.00 0.08 0.00 0.00 0.18 0.00 0.00 0.30 0.00 0.00 -0.93 -0.20 0.01 0.00 -0.03 0.50 0.00 0.01 -0.57 0.00 0.62 -0.08 0.00 0.03 0.01 0.00 0.22 0.41 0.00 0.17 -0.09 0.00 -0.66 -0.55 0.00 0.01 0.00 0.00 -0.01 -0.04 0.00 0.31 -0.47 0.00 -0.44 0.70 0.00 298.150 1.00000 1 2 3 4 17 9 8 6 34.96885 18.99840 15.99491 12.00000 81.96217 168.11057 375.19147 543.30203 0.99977 -0.02151 -2.0E-5 0.02151 0.99977 4.0E-5 2.0E-5 -4.0E-5 1.0 asymmetric 1 0.51522 0.23085 0.15942 10.73544 4.81019 3.32180 28427.9 523.65 626.45 844.73 944.10 1347.68 2551.56 0.010828 0.014630 0.015574 -0.016294 -672.910667 -672.906865 -672.905921 -672.937789 9.181 11.356 67.072 0.000 0.000 0.000 0.889 2.981 39.125 0.889 2.981 25.042 7.403 5.394 2.905 1 0.737 1.546 1.105 2 0.796 1.393 0.841 3 0.944 1.059 0.472 0.312371e+08 7.494671 17.257118 0.298553e+13 12.475021 28.724798 0.161624e-04 -4.791495 -11.032826 1 0.502272e+00 -0.299061 -0.688614 2 0.398481e+00 -0.399592 -0.920095 3 0.257691e+00 -0.588901 -1.355996 0.154474e+01 0.188855 0.434854 1 0.120871e+01 0.082324 0.189558 2 0.113936e+01 0.056663 0.130471 3 0.106250e+01 0.026328 0.060623 0.100000e+01 0.000000 0.000000 0.291659e+08 7.464875 17.188511 0.662660e+05 4.821291 11.101433 000009622 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9076 0.3510 0.0000 0.9731 -29.4411 -31.1011 -27.0593 0.8032 -0.0001 0.0002 -0.2406 -1.9006 2.1412 0.8032 -0.0001 0.0002 -1.0146 5.8032 0.0000 -1.3073 2.9668 -0.0003 2.6714 1.1933 -0.0002 0.0002 -225.5184 -111.0814 -24.1636 5.8250 -0.0020 6.1567 0.0020 -0.0020 0.0017 -60.7266 -42.4483 -21.6702 0.0008 -0.0009 1.1030 (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 -672.9214951 6.221E-9 4.301E-4 0.0108276 0.0146301 C01 [X(C1Cl1F1O1)] -0.3612099 0.1268979 -0.0000067 -0.8299667 -0.0040178 -0.0000158 0.0536516 -0.1076722 0.000005 -0.000023 0.0000042 -0.0093273 -0.5555329 -0.2370475 0.0000009 -0.395663 -0.9294045 0.0000251 0.0000115 0.0000345 -0.1128657 -0.8057296 0.2785601 -0.0000249 0.3350303 -0.7507411 0.0000312 -0.0000196 0.0000229 -0.218719 2.1912292 -0.0374949 0.0000398 0.006981 1.7878178 -0.0000614 0.0000311 -0.0000616 0.340912 35.4141571|-2.6923954|20.8097192|0.0006376|-0.0004798|9.7844399 0.17070288 -0.00178905 0.03470491 0.00000334 -0.00000112 0.00812829 -0.03517175 -0.02943108 0.00000040 0.09078956 -0.02280346 -0.00723198 0.00000030 0.06847225 0.26268694 0. 0.00000014 0.01006054 -0.00000164 -0.00000947 0.01292438 -0.03668428 0.02616714 -0.00000188 0.01827964 -0.00285823 0.00000021 0.31886367 0.01161490 0.00188482 0.00000059 0.01772390 -0.06777291 0.00000359 -0.34892751 0.57777350 -0.00000160 0.00000098 0.01389053 -0.00000067 0.00000355 0.01725960 0.00001713 -0.00002543 0.02425587 -0.09884685 0.00505300 -0.00000186 -0.07389745 -0.04281056 0.00000143 -0.30045902 0.31958870 -0.00001486 0.47320332 0.01297761 -0.02935775 0.00000022 -0.05676507 -0.18768205 0.00000574 0.32561860 -0.51188541 0.00002090 -0.28183113 0.72892522 -0.00000174 0. -0.03207936 0.00000191 0.00000562 -0.04024452 -0.00001546 0.00002124 -0.05540599 0.00001529 -0.00002686 0.12772987 0.00042734 0.00005503 -0.00000050 0.00016362 0.00101160 -0.00000066 0.00003101 -0.00041544 -0.00000081 -0.00062197 -0.00065120 0.00000197 -0.000427341 -0.000055035 0.000000497 -0.000163621 -0.001011602 0.000000657 -0.000031007 0.000415441 0.000000814 0.000621969 0.000651195 -0.000001969 82.4615032 AuxInfo=1/0/N:4,1,2,3/CRV:1.3,4.1/rA:4ClFO1C3/rB:;;s1s2s3;/rC:;;;;