Gaussian 09 GINC-KIMIK2076 CBGUSER 000024427 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 71.4851 0 1 AuxInfo=1/0/N:2,3,4,1/CRV:2.2,3.2/rA:7ClCC2C2HHH/rB:;s2;s1s3;s2;s2;s2;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32464.inp" -scrdir="/scratch/" chk=000024427.chk nprocshared=4 mem=3GB #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 000024427 1 2 3 4 5 6 7 35 12 12 12 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 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 2 3 4 3 5 6 7 4 1.7537 1.4621 1.0941 1.0941 1.0942 1.2004 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 3 5 5 6 2 2 2 2 2 2 5 6 7 6 7 7 110.8466 110.841 110.84 108.0693 108.0654 108.0627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A7 A8 A9 A10 2 1 2 1 3 4 3 4 4 3 4 3 7 6 7 6 -1 -1 -2 -2 179.9996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9887 179.9984 180.0012 D1 D2 D3 D4 3 3 3 5 2 2 2 2 6 7 7 7 5 5 6 6 121.6504 -121.6473 121.6386 -116.7141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 30 100 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= 595 NPrTT= 2867 LenC2= 578 LenP2D= 2171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 54 RedAO= T EigKep= 3.14D-03 NBF= 54 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 54 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.04729 0.04729 0.04729 0.04729 0.05058 0.05996 0.08376 0.15999 0.16000 0.26739 0.34335 0.34339 0.34468 0.36759 1.08307 RFO step: Lambda=-5.41291379D-07. 1 2 0.00032275 0.00000002 0.00000003 0.00000002 R1 R2 R3 R4 R5 R6 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 D1 D2 D3 D4 3.24241 2.77987 2.08860 2.08858 2.08860 2.32585 1.93751 1.93742 1.93750 1.88307 1.88302 1.88304 3.14170 3.14150 3.14183 3.14164 2.12652 -2.12654 2.12644 -2.03021 -0.00020 -0.00008 -0.00006 -0.00006 -0.00006 -0.00067 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00094 -0.00002 0.00008 0.00008 0.00008 -0.00011 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00016 -0.00019 -0.00023 -0.00023 -0.00023 -0.00051 0.00017 0.00017 0.00018 -0.00019 -0.00018 -0.00018 -0.00006 0.00004 0.00008 0.00002 0.00019 -0.00020 0.00021 0.00041 -0.00078 -0.00021 -0.00015 -0.00015 -0.00016 -0.00062 0.00018 0.00018 0.00019 -0.00020 -0.00019 -0.00018 -0.00005 0.00004 0.00009 0.00002 0.00020 -0.00021 0.00021 0.00043 3.24163 2.77966 2.08845 2.08843 2.08845 2.32523 1.93769 1.93760 1.93769 1.88286 1.88283 1.88286 3.14165 3.14154 3.14192 3.14165 2.12672 -2.12675 2.12665 -2.02978 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000667 0.000158 0.001111 0.000323 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.225422e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 1 2 2 2 2 3 4 3 5 6 7 4 1.7158 1.471 1.1052 1.1052 1.1052 1.2308 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0007 A1 A2 A3 A4 A5 A6 3 3 3 5 5 6 2 2 2 2 2 2 5 6 7 6 7 7 111.0112 111.006 111.0107 107.8918 107.8889 107.8902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A7 A8 A9 2 1 2 3 4 3 4 3 4 7 6 7 -1 -1 -2 180.0063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9947 180.0133 D1 D2 D3 3 3 3 2 2 2 6 7 7 5 5 6 121.8405 -121.8416 121.8359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 71.4851 AuxInfo=1/0/N:2,3,4,1/CRV:2.2,3.2/rA:7ClCC2C2HHH/rB:;s2;s1s3;s2;s2;s2;/rC:;;;;;;; 0.000000 4.416200 0.000000 2.954100 1.462100 0.000000 1.753700 2.662500 1.200400 0.000000 4.913173 1.094125 2.115046 3.218595 0.000000 4.912997 1.094144 2.114992 3.218533 1.771124 0.000000 4.913096 1.094185 2.115011 3.218537 1.771113 1.771099 0.000000 159.8600806 2.1128077 2.1128072 -7.04948 -7.03335 -7.03335 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-0.03468 0.02179 0.04058 0.03432 0.00884 -0.00038 -0.16051 0.03307 -0.00007 -0.19050 -0.22444 0.22977 -1.19466 0.25501 -0.01159 -0.26620 -0.76349 -0.00113 -0.00049 0.01095 0.00299 0.02842 0.00792 -0.00028 0.00037 0.00004 0.00245 0.00095 0.00350 0.00125 0.00019 0.00019 0.00024 -0.01190 -0.01389 0.04161 0.01763 0.04374 0.02689 -0.14819 -0.01433 0.06275 -0.02614 0.11259 -0.01691 -0.42306 -0.15413 -0.78664 -0.87865 2.03198 -0.61002 -0.84826 0.11955 0.21021 -0.32113 0.25550 0.47609 -0.03818 -0.25370 0.01196 -0.74925 -0.18750 0.02976 -0.55863 0.45193 -1.52103 2.13686 -0.45666 0.11801 0.70158 0.56659 -0.02363 -0.01023 -0.03421 -0.08858 -0.13840 -0.10448 0.07297 -0.01800 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 47 48 49 50 51 52 53 54 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74386 1.22399 0.97501 1.00938 1.10998 0.89375 1.77886 1.80376 1.80376 0.22878 0.22710 0.22710 0.62370 0.93784 0.93784 0.52365 0.95496 0.95496 1.17414 0.81443 0.72943 0.69903 0.85696 0.95399 0.95398 0.13410 0.21655 0.21656 1.17451 0.81418 0.74874 0.21494 0.94163 0.80724 0.80725 -0.20768 0.16621 0.16621 1.17427 0.81429 0.69505 0.68196 0.85552 0.87208 0.87209 -0.03526 0.24384 0.24384 0.50821 0.23898 0.50821 0.23900 0.50819 0.23903 1.7706 0.0003 -0.0001 1.7706 -24.7228 -30.6788 -30.6788 0.0000 -0.0001 -0.0001 3.9707 -1.9853 -1.9853 0.0000 -0.0001 -0.0001 38.0722 0.8532 -0.0869 13.1596 -0.0005 0.0002 13.1597 -0.8583 0.0874 -0.0003 -604.1469 -38.5142 -38.5148 -0.0021 0.0020 2.1997 -0.0002 -0.2228 0.0001 -112.5618 -112.5611 -12.8385 -0.0010 0.2239 -2.1958 0 0 0 0 0 0 0 71.4851 AuxInfo=1/0/N:2,3,4,1/CRV:2.2,3.2/rA:7ClCC2C2HHH/rB:;s2;s1s3;s2;s2;s2;/rC:;;;;;;; 0.000000 4.417642 0.000000 2.946597 1.471045 0.000000 1.715808 2.701834 1.230789 0.000000 4.923298 1.105238 2.133408 3.265418 0.000000 4.923033 1.105229 2.133335 3.265258 1.787077 0.000000 4.923325 1.105241 2.133404 3.265439 1.787054 1.787062 0.000000 157.0187795 2.1128406 2.1128401 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= 53 53 53 53 53 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 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= 595 NPrTT= 2867 LenC2= 578 LenP2D= 2172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 54 RedAO= T EigKep= 3.25D-03 NBF= 54 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 54 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= 53 53 53 53 53 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 0 1 -575.702951263779 -575.295067235397 0.407884028382 -575.803930874547 -0.508863639150 -575.826626179388 -0.022695304841 -575.837018970488 -0.010392791100 -575.837394008221 -0.000375037732 -575.837412496056 -0.000018487835 -575.837412608336 -0.000000112280 -575.837454745631 -0.000042137295 -575.837454780721 -0.000000035090 -575.837454766537 0.000000014184 -575.837454782608 -0.000000016071 -575.837454782902 -0.000000000295 -575.837454782913 -0.000000000010 -575.837454782912 0.000000000000 -575.837454783 15 5.739822037576e+02 -1.601659996185e+03 3.319554571479e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2004739. IVT= 27960 IEndB= 27960 NGot= 402653184 MDV= 401521870 LenX= 401521870 LenY= 401518513 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= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.96603650e-01 1.05163873e-04 -2.74511636e-05 1 2 3 4 5 6 7 17 6 6 6 1 1 1 0.017972826 -0.000005897 -0.000000099 -0.002415493 0.000002984 -0.000043363 0.055642646 -0.000007767 0.000007008 -0.080017151 0.000005095 0.000000155 0.002945655 -0.003335647 0.005357513 0.002936259 0.006296747 0.000216913 0.002935258 -0.002955515 -0.005538127 0.080017151 0.021791822 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -575.840094602562 -575.840094848177 -0.000000245615 -575.840092511124 0.000002337053 -575.840107264178 -0.000014753055 -575.840108472322 -0.000001208144 -575.840108479825 -0.000000007503 -575.840108480755 -0.000000000930 -575.840108480791 -0.000000000036 -575.840108480796 -0.000000000005 -575.840108481 9 5.738741728549e+02 -1.601462570526e+03 3.319042191586e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2004739. IVT= 27960 IEndB= 27960 NGot= 402653184 MDV= 401521870 LenX= 401521870 LenY= 401518513 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= 1485 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 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 -100.746703 -9.947491 -9.924834 -9.924565 -9.225008 -7.051946 -7.036115 -7.036115 -0.822068 -0.710926 -0.635824 -0.470231 -0.416160 -0.390631 -0.390625 -0.335003 -0.335003 -0.227399 -0.227399 -0.026887 0.017116 0.017119 0.092051 0.144322 0.181446 0.181454 0.200367 0.237335 0.237338 0.240973 0.322444 0.322461 0.438652 0.449761 0.449770 0.595799 0.684114 0.690563 0.690566 0.825668 0.890433 1.021722 1.034656 1.034671 1.123462 1.214972 5.850696 5.850697 5.867598 8.802461 22.296772 22.599240 22.762458 217.709085 137.017006 15.954772 15.957803 15.956634 21.399087 20.478323 20.499678 20.499678 2.886300 1.647184 1.806552 2.253258 1.523585 0.968689 0.968689 1.975689 1.975687 1.584238 1.584234 2.965218 1.570211 1.570231 1.090424 0.847430 1.098911 1.098926 1.170214 1.204636 1.204591 1.732782 1.248163 1.248146 2.119786 1.736327 1.736331 2.936585 2.438321 3.145655 3.145625 3.424859 3.256427 3.810953 2.518710 2.518751 3.881560 2.641460 16.509638 16.509638 16.585315 34.881464 57.370227 57.384082 57.440892 561.967164 5.738741728549D+02 PT56.700S 2017-04-28T13:58:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 Cl C C C H H H 0.041728 -0.749170 0.366771 -0.417699 0.252801 0.252789 0.252779 0.00000 -7.05195 -7.03612 -7.03612 -0.82207 -0.71093 -0.63582 -0.47023 -0.41616 -0.39063 -0.39062 -0.33500 -0.33500 -0.22740 -0.22740 -0.02689 0.01712 0.01712 0.09205 0.14432 0.18145 0.18145 0.20037 0.23734 0.23734 0.24097 0.32244 0.32246 0.43865 0.44976 0.44977 0.59580 0.68411 0.69056 0.69057 0.82567 0.89043 1.02172 1.03466 1.03467 1.12346 1.21497 5.85070 5.85070 5.86760 8.80246 22.29677 22.59924 22.76246 217.70908 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 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 -100.74670 -9.94749 -9.92483 -9.92456 -9.22501 -7.05195 -7.03612 -7.03612 -0.82207 -0.71093 -0.63582 -0.47023 -0.41616 -0.39063 -0.39062 -0.33500 -0.33500 -0.22740 -0.22740 -0.02689 0.01712 0.01712 0.09205 0.14432 0.18145 0.18145 0.20037 0.23734 0.23734 0.24097 0.32244 0.32246 0.43865 0.44976 0.44977 0.59580 0.68411 0.69056 0.69057 0.82567 0.89043 1.02172 1.03466 1.03467 1.12346 1.21497 5.85070 5.85070 5.86760 8.80246 22.29677 22.59924 22.76246 217.70908 0.39718 0.00000 0.00000 0.00000 -0.11684 0.00165 0.00000 0.00000 0.03250 -0.00692 0.00924 -0.01378 0.00380 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01227 0.00000 0.00000 -0.00027 -0.00186 0.00000 0.00000 0.00961 0.00000 0.00000 0.00408 0.00000 0.00000 -0.01353 0.00000 0.00000 -0.00956 -0.00105 0.00000 -0.00001 0.00486 0.00322 0.01730 0.00000 0.00001 0.02334 -0.00595 0.00000 0.00000 -0.00442 0.11069 -0.00087 0.00018 -0.00069 -1.51597 0.67118 -0.00001 0.00003 -0.00001 -0.32931 0.00471 0.00000 0.00000 0.09763 -0.02081 0.02785 -0.04169 0.01152 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03735 0.00000 -0.00002 -0.00087 -0.00585 0.00000 -0.00001 0.02902 0.00001 0.00001 0.01271 0.00000 0.00000 -0.04070 0.00000 -0.00001 -0.02746 -0.00314 -0.00001 -0.00002 0.01433 0.00941 0.04902 -0.00001 0.00003 0.06736 -0.01706 0.00000 0.00000 -0.01683 0.45615 -0.00291 0.00058 -0.00243 1.84005 0.01162 -0.00002 -0.00023 0.00005 0.53746 -0.00805 0.00000 0.00000 -0.21756 0.04667 -0.06300 0.09577 -0.02655 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08824 0.00001 0.00004 0.00243 0.01569 0.00001 0.00001 -0.06641 -0.00002 -0.00002 -0.03281 0.00000 0.00000 0.09158 0.00000 0.00003 0.04963 0.00685 0.00001 0.00003 -0.02932 -0.01847 -0.08105 0.00002 -0.00006 -0.12391 0.03002 0.00000 -0.00001 0.07788 -2.64444 0.02211 -0.00430 0.01950 -1.38654 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00072 -0.00692 0.00754 -0.00296 -0.02074 -0.00246 0.00000 0.00000 0.04366 0.02396 0.01114 0.07378 -0.06245 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.27052 0.00001 0.00006 -0.74962 -0.40209 -0.00031 -0.00044 3.17127 0.00113 0.00095 2.08672 -0.00023 -0.00003 -1.81276 -0.00005 -0.00055 0.68513 -1.14818 -0.00121 -0.00354 0.79425 0.52752 -1.74304 0.00032 -0.00097 -5.12339 1.80041 -0.00003 -0.00007 0.27739 1.45227 -0.04556 -0.00402 -0.47002 0.30123 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00040 0.00212 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.02841 0.00513 0.10923 0.04465 -0.07017 0.10287 -0.00015 0.11226 0.63534 0.00015 0.00002 0.28017 0.57796 -0.00014 0.30244 0.52749 -0.00058 -0.63651 -0.02467 0.00087 -0.90700 -1.48934 -0.00032 0.00359 -0.21859 -1.13707 -0.00020 -0.00001 0.00030 0.00030 -0.00093 0.00052 0.00011 -0.06815 -0.19560 -0.00006 -0.00017 -0.00001 0.00002 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00212 -0.00040 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00513 0.02841 -0.04465 0.10924 0.10288 0.07017 0.00001 0.63533 -0.11225 0.00006 -0.00001 0.57805 -0.28021 -0.00007 0.52742 -0.30247 -0.00031 0.02470 -0.63660 -0.00031 -1.48933 0.90696 -0.00007 0.00047 -1.13703 0.21861 -0.00009 -0.00002 0.00001 0.00083 0.00029 0.00018 0.00003 -0.19559 0.06815 -0.00002 -0.00004 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00041 -0.00045 -0.00018 -0.00003 -0.00006 0.00000 0.00000 0.00326 0.08121 0.08922 0.05542 0.09684 -0.16348 0.18044 0.05522 -0.03987 -0.10326 -0.00426 -0.00377 0.09526 -0.08564 -0.03479 -0.05737 -0.06221 0.09879 0.00490 -0.03109 0.05788 -0.03055 0.02685 -0.03958 0.03783 -0.00503 0.01009 -0.17189 -0.19230 -0.02386 0.02127 -0.17502 0.26823 -0.02204 0.77500 0.93829 -0.24609 -0.76384 0.00075 -0.00093 0.01021 0.00296 0.02790 0.00593 -0.00058 0.00039 0.00004 0.00242 0.00156 0.00314 0.00122 0.00014 -0.00023 0.00021 -0.01023 -0.01095 0.04075 0.01654 0.04588 -0.10349 0.11423 0.05182 -0.03742 -0.11862 -0.00490 -0.02795 0.32312 -0.29044 -0.77991 -0.86184 -1.09609 1.74107 -0.83377 -0.18530 0.34470 -0.26584 0.29898 -0.44066 -0.01511 0.12961 -0.25725 -0.71748 -0.49585 0.14580 -0.13724 0.32630 -1.53881 -0.22631 -1.37908 -1.67009 0.66076 0.57705 0.01648 -0.02048 -0.02723 -0.08592 -0.13449 -0.10007 0.07209 -0.01758 0.00000 -0.00041 -0.00045 -0.00018 -0.00003 -0.00006 0.00000 -0.00001 0.00326 0.08122 0.08922 0.05541 0.09680 0.23802 0.05137 -0.06213 -0.02789 0.05532 -0.08730 -0.00383 0.02654 0.12532 -0.03477 -0.05741 -0.05445 -0.10326 0.00488 -0.03460 -0.05587 -0.03053 -0.04769 -0.00347 0.03784 -0.00613 -0.00934 -0.17186 -0.19213 -0.00736 -0.03203 -0.17499 0.26827 -0.02051 0.42514 -1.14034 -0.24622 -0.76377 0.00043 0.00112 0.01021 0.00297 0.02790 0.00593 -0.00058 0.00039 0.00004 0.00242 0.00156 0.00314 0.00122 0.00014 -0.00007 -0.00031 -0.01023 -0.01095 0.04076 0.01654 0.04584 0.15068 0.03252 -0.05831 -0.02617 0.06354 -0.10027 -0.02814 0.09005 0.42508 -0.77973 -0.86230 -0.95928 -1.81959 -0.83456 -0.20621 -0.33298 -0.26508 -0.53094 -0.03859 -0.01546 0.15807 0.24084 -0.71748 -0.49698 0.04371 0.19290 0.32614 -1.53892 -0.22918 -0.75645 2.02905 0.66093 0.57703 0.00948 0.02451 -0.02724 -0.08588 -0.13449 -0.10007 0.07210 -0.01757 0.00000 -0.00041 -0.00045 -0.00018 -0.00003 -0.00006 0.00001 0.00000 0.00326 0.08121 0.08922 0.05542 0.09684 -0.07451 -0.23180 0.00692 0.06776 0.04794 0.09155 -0.00377 -0.12180 -0.03967 -0.03480 -0.05736 0.11665 0.00449 0.00490 0.06564 -0.00204 -0.03058 0.02085 0.04305 0.03784 0.01125 -0.00060 -0.17190 -0.19232 0.03059 0.00889 -0.17505 0.26821 -0.02193 -1.20006 0.20196 -0.24613 -0.76387 -0.00118 -0.00018 0.01021 0.00296 0.02790 0.00593 -0.00058 0.00039 0.00004 0.00242 0.00156 0.00314 0.00122 0.00014 0.00030 0.00009 -0.01023 -0.01095 0.04075 0.01654 0.04587 -0.04717 -0.14674 0.00649 0.06359 0.05508 0.10518 -0.02796 -0.41310 -0.13453 -0.78001 -0.86182 2.05582 0.07925 -0.83353 0.39095 -0.01226 -0.26622 0.23210 0.47929 -0.01515 -0.28753 0.01657 -0.71754 -0.49574 -0.19116 -0.06054 0.32639 -1.53880 -0.22651 2.13574 -0.35971 0.66084 0.57706 -0.02597 -0.00405 -0.02723 -0.08592 -0.13449 -0.10008 0.07209 -0.01759 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 47 48 49 50 51 52 53 54 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74385 1.22400 0.97485 1.00932 1.11058 0.88723 1.77965 1.80366 1.80366 0.22847 0.22699 0.22699 0.63719 0.93788 0.93788 0.50855 0.94749 0.94749 1.17417 0.81445 0.72781 0.70825 0.84980 0.94778 0.94778 0.13435 0.21829 0.21830 1.17453 0.81425 0.74919 0.24493 0.92682 0.80093 0.80094 -0.19870 0.17408 0.17407 1.17426 0.81433 0.70384 0.64986 0.85944 0.86898 0.86898 -0.03170 0.25224 0.25224 0.50406 0.24586 0.50407 0.24586 0.50406 0.24587 Mulliken charges: 1 1 2 3 4 5 6 7 Cl C C C H H H 0.064281 -0.740986 0.338955 -0.412464 0.250072 0.250073 0.250069 0.00000 6.59471581e-01 1.27245007e-04 -1.89364816e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6762 0.0003 0.0000 1.6762 -24.5276 -30.7844 -30.7845 0.0000 -0.0001 0.0000 4.1713 -2.0856 -2.0857 0.0000 -0.0001 0.0000 38.2131 0.8733 -0.0891 13.0897 -0.0010 0.0000 13.0897 -0.8786 0.0894 -0.0001 -605.4033 -38.9994 -39.0001 0.0015 0.0050 2.2677 0.0000 -0.2237 0.0001 -112.6741 -112.6730 -13.0003 -0.0003 0.2321 -2.2560 0 -575.8401085 4.517E-9 1.722E-4 3.1012408,-1.5505832,-1.5506576,0.0000025,-0.0001035,-0.0000277 C01 [X(C3H3Cl1)] 0.6594716 0.0001272 -0.0000019 @ 0.000198615 -0.000003241 -0.000000184 -0.000095476 0.000000620 -0.000005979 -0.000586115 -0.000005655 0.000004110 0.000467938 0.000002562 -0.000000548 0.000005989 0.000035422 -0.000052367 0.000004460 -0.000060193 -0.000001135 0.000004588 0.000030486 0.000056102 71.4851 AuxInfo=1/0/N:2,3,4,1/CRV:2.2,3.2/rA:7ClCC2C2HHH/rB:;s2;s1s3;s2;s2;s2;/rC:;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000024427 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 15 C1[X(C3H3Cl)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 71.4851 0 1 AuxInfo=1/0/N:2,3,4,1/CRV:2.2,3.2/rA:7ClCC2C2HHH/rB:;s2;s1s3;s2;s2;s2;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5464.inp" -scrdir="/scratch/" chk=000024427-Freq.chk nprocshared=4 mem=3GB #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 000024427 1 2 3 4 5 6 7 35 12 12 12 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 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| 0.000583 0.000171 0.001152 0.000350 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -3.562600e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 119.8440773586 54 120 54 19 19 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 71.4851 AuxInfo=1/0/N:2,3,4,1/CRV:2.2,3.2/rA:7ClCC2C2HHH/rB:;s2;s1s3;s2;s2;s2;/rC:;;;;;;; 0.000000 4.417642 0.000000 2.946597 1.471045 0.000000 1.715808 2.701834 1.230789 0.000000 4.923298 1.105238 2.133407 3.265418 0.000000 4.923033 1.105229 2.133335 3.265258 1.787077 0.000000 4.923325 1.105241 2.133404 3.265439 1.787054 1.787063 0.000000 C3H3Cl C1 1 C1 1 C1 1 0 0 0 0 0 0 0 71.4851 AuxInfo=1/0/N:2,3,4,1/CRV:2.2,3.2/rA:7ClCC2C2HHH/rB:;s2;s1s3;s2;s2;s2;/rC:;;;;;;; 157.0187515 2.1128409 2.1128405 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= 595 NPrTT= 2867 LenC2= 578 LenP2D= 2172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 54 RedAO= T EigKep= 3.25D-03 NBF= 54 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 54 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= 53 53 53 53 53 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 0 1 -575.706202966699 -575.691564230345 0.014638736354 -575.796867599304 -0.105303368959 -575.807567825251 -0.010700225948 -575.839973147723 -0.032405322472 -575.840034350561 -0.000061202838 -575.840047861677 -0.000013511116 -575.840047953649 -0.000000091972 -575.840105528406 -0.000057574757 -575.840105562574 -0.000000034169 -575.840105557068 0.000000005507 -575.840105563287 -0.000000006219 -575.840105563519 -0.000000000233 -575.840105563522 -0.000000000003 -575.840105563523 -0.000000000001 -575.840105564 15 5.738741856430e+02 -1.601462630868e+03 3.319042623025e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2004827. IVT= 28048 IEndB= 28048 NGot= 402653184 MDV= 401521782 LenX= 401521782 LenY= 401518425 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= 1485 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= 402653056 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1977365. 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= 1485 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= 2.77D-15 4.17D-09 XBig12= 7.33D+01 4.16D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 2.77D-15 4.17D-09 XBig12= 4.43D+00 8.62D-01. 21 vectors produced by pass 2 Test12= 2.77D-15 4.17D-09 XBig12= 2.05D-02 3.37D-02. 20 vectors produced by pass 3 Test12= 2.77D-15 4.17D-09 XBig12= 9.66D-06 1.05D-03. 14 vectors produced by pass 4 Test12= 2.77D-15 4.17D-09 XBig12= 8.63D-10 8.15D-06. 3 vectors produced by pass 5 Test12= 2.77D-15 4.17D-09 XBig12= 2.88D-13 1.98D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 100 with 24 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 37.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 21.589 -1.195 24.942 -4.100 12.809 65.136 29.456 -2.642 36.864 -9.061 28.305 125.687 (Enter /mnt/data/applications/G09/g09/l716.exe) PT36.500S 2017-04-28T13:58:59.000+02:00 -100.74670 -9.94749 -9.92483 -9.92456 -9.22501 -7.05194 -7.03611 -7.03611 -0.82207 -0.71093 -0.63582 -0.47023 -0.41616 -0.39063 -0.39062 -0.33500 -0.33500 -0.22740 -0.22740 -0.02689 0.01712 0.01712 0.09205 0.14432 0.18145 0.18146 0.20037 0.23734 0.23734 0.24097 0.32245 0.32246 0.43865 0.44976 0.44977 0.59580 0.68412 0.69057 0.69059 0.82567 0.89043 1.02173 1.03466 1.03467 1.12347 1.21498 5.85070 5.85071 5.86760 8.80247 22.29677 22.59924 22.76246 217.70909 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 Cl C C C H H H 0.064291 -0.740991 0.338953 -0.412470 0.250071 0.250077 0.250069 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 Cl C C C 0.064291 0.009225 0.338953 -0.412470 0.00000 -5.87835603e-02 1.83705077e-01 6.30598260e-01 2.15892514e+01 -1.19543412e+00 2.49417377e+01 -4.09958461e+00 1.28093438e+01 6.51364029e+01 -0.0027 0.0030 0.0031 10.7709 12.0173 30.3085 181.3064 181.6851 341.1946 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 181.3061 181.6831 341.1945 341.2564 537.4937 1032.8536 1032.9009 1067.2349 1404.2985 1463.1055 1463.2121 2279.3495 2979.3876 3070.1615 3070.5277 4.6018 4.5988 6.0782 6.0757 7.7135 1.3751 1.3749 6.0195 1.2176 1.0411 1.0411 11.7599 1.0348 1.0987 1.0987 0.0891 0.0894 0.4169 0.4169 1.3129 0.8643 0.8643 4.0395 1.4147 1.3130 1.3132 35.9977 5.4121 6.1015 6.1030 8.8848 8.8781 0.0003 0.0003 8.1608 7.7622 7.7524 7.7496 2.1449 14.6368 14.6449 12.0259 29.4668 13.8353 13.8454 17 6 6 6 1 1 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261.40 490.90 490.99 773.33 1486.04 1486.11 1535.51 2020.47 2105.08 2105.23 3279.47 4286.67 4417.27 4417.80 0.046579 0.051645 0.052589 0.019162 -575.793526 -575.788461 -575.787517 -575.820944 32.408 15.318 70.353 0.000 0.000 0.000 0.889 2.981 38.820 0.889 2.981 23.643 30.630 9.357 7.890 1 0.630 1.865 2.315 2 0.630 1.865 2.311 3 0.721 1.593 1.207 4 0.721 1.593 1.206 5 0.893 1.167 0.571 0.153547e-08 -8.813760 -20.294432 0.408510e+13 12.611202 29.038366 0.187231e-20 -20.727621 -47.727112 1 0.110730e+01 0.044265 0.101923 2 0.110486e+01 0.043306 0.099715 3 0.543809e+00 -0.264553 -0.609157 4 0.543689e+00 -0.264649 -0.609377 5 0.295464e+00 -0.529495 -1.219207 0.498128e+01 0.697341 1.605686 1 0.171495e+01 0.234252 0.539386 2 0.171273e+01 0.233688 0.538087 3 0.123873e+01 0.092978 0.214090 4 0.123865e+01 0.092947 0.214019 5 0.108077e+01 0.033735 0.077678 0.100000e+01 0.000000 0.000000 0.250170e+08 7.398235 17.035066 0.327813e+05 4.515626 10.397614 000024427 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1494 0.4669 1.6028 1.6761 -30.7223 -30.1772 -23.6395 -0.1943 -0.6666 2.0829 -2.5426 -1.9975 4.5402 -0.1943 -0.6666 2.0829 -0.4107 -1.2004 4.1945 0.7482 0.1215 -1.2891 -0.5762 1.8254 -0.3343 -0.3711 -42.7037 -83.9424 -523.1371 6.0419 22.1122 8.8337 -75.1445 21.3469 -66.4797 -20.6766 -100.7155 -102.7686 -23.8146 9.4902 0.5616 (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 -575.8401056 2.634E-9 1.711E-4 0.0465793 0.0516447 C01 [X(C3H3Cl1)] 0.659437 0.0001334 -0.0000033 -0.5227916 0.0000515 0.0000308 0.0001921 0.1011421 0.0000127 -0.0000941 0.000013 0.1011661 0.0847451 -0.0000373 -0.0000189 -0.0001006 0.0766066 -0.000004 -0.0000471 0.000014 0.0766823 -0.0320205 0.0000771 0.0000326 0.0002361 -0.0598785 -0.0000072 0.0000387 -0.0000118 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