Gaussian 09 GINC-KIMIK2028 CBGUSER 000139496 EM64L-G09RevD.01 15-Jul-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 226.234761 0 1 AuxInfo=1/0/N:1,2,3,4/E:(1,2)/rA:4BrBrClP/rB:;;s1s2s3;/rC:;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11834.inp" -scrdir="/scratch/" chk=000139496.chk nprocshared=4 mem=7GB #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 000139496 1 2 3 4 79 79 35 31 78.9183361 78.9183361 34.9688527 30.9737634 3 3 3 1 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 2.1825 2.1825 2.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 1 1 2 4 4 4 2 3 3 98.0973 98.0983 98.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 1 4 3 2 99.4361 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= 465 NPrTT= 1763 LenC2= 454 LenP2D= 1472. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 58 RedAO= T EigKep= 1.31D-02 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.08424 0.12010 0.13774 0.14240 0.25000 0.27030 RFO step: Lambda=-8.05804493D-06 EMin= 8.42431217D-02 1 2 3 0.00441324 0.00000179 0.00000000 0.00000142 0.00000022 0.00000022 R1 R2 R3 A1 A2 A3 D1 4.55771 4.55771 4.26548 1.78837 1.77844 1.77843 1.84401 -0.00008 -0.00008 0.00156 0.00003 -0.00016 -0.00016 -0.00006 -0.00671 -0.00671 0.00901 -0.00108 0.00074 0.00074 -0.00073 0.00348 0.00348 0.00530 0.00068 -0.00112 -0.00112 0.00010 -0.00322 -0.00322 0.01431 -0.00040 -0.00038 -0.00038 -0.00063 4.55449 4.55449 4.27979 1.78797 1.77806 1.77805 1.84338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001558 0.000597 0.008621 0.004414 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.147919e-05 Optimization completed. -- Stationary point found. 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0.00001 0.00000 -0.00891 -0.00001 0.00035 0.00022 1.34469 0.00000 -0.05694 -0.00002 0.00005 0.03693 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00010 -0.00018 0.00000 0.00007 0.00011 0.23124 -0.00009 0.01475 0.00081 0.01166 0.00000 -0.00070 -0.02370 0.00003 0.00003 0.00000 0.00259 0.00186 0.00000 0.00000 0.00097 -0.00355 -0.02064 -0.00001 0.00000 -0.00272 0.00239 0.00000 0.00000 -0.00016 -0.00844 0.06689 -0.00002 0.00754 0.02580 -0.00227 0.00001 0.00000 0.00000 0.00653 0.01438 0.00616 0.00000 -0.03071 1.11722 0.73089 -0.00041 -0.01539 0.00002 -0.06312 0.13217 -0.00002 0.04865 0.01845 0.00210 0.00105 0.00001 -0.00007 0.00019 0.00012 0.00000 0.00003 0.00619 -0.01480 0.00000 0.23081 -0.01005 -0.00031 0.00000 -0.00554 0.00148 0.00000 -0.01745 0.00000 -0.00147 0.00151 0.00000 0.00000 0.01411 -0.01926 0.00345 0.00001 0.00000 0.00242 0.00214 0.00000 0.00000 0.00343 -0.01528 -0.00451 0.00000 0.03316 -0.00028 0.05458 0.00000 0.00000 0.00000 0.02917 -0.01592 -0.01844 0.00000 0.00061 -0.71917 1.09921 0.00000 -0.26724 0.00000 0.00139 -0.04082 0.00000 0.12628 -0.03477 0.00649 -0.00308 0.00000 0.00000 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00001 0.03812 0.00000 -0.00001 -0.00005 -0.11716 0.00000 0.00044 0.34700 0.00000 -0.06388 0.00001 -0.00001 -0.01925 -0.00603 -0.00001 0.00007 -0.00031 0.46460 -0.11079 0.00002 -0.00002 -0.06716 -0.02320 0.00000 0.00003 -0.00039 -1.14215 -0.00003 -0.00014 -0.00002 0.68826 0.11666 -0.27965 -0.00002 -0.00007 0.00001 0.15672 0.00012 -0.00030 -0.00019 -1.16398 0.00001 0.06842 0.00003 -0.00004 -0.03876 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00011 0.00001 0.00000 -0.00028 0.00053 0.03775 -0.00001 0.00247 -0.00388 -0.12027 0.00005 0.01260 0.33794 -0.00043 0.00639 0.00001 -0.03513 -0.01498 0.00001 0.00000 -0.02279 0.07623 0.47053 0.00031 0.00003 0.05862 -0.05854 0.00002 0.00001 -0.01277 0.10429 -1.20265 0.00038 -0.11209 -0.46962 0.02991 -0.00020 -0.00003 0.00009 -0.10407 -0.18149 0.04869 -0.00006 0.35721 -0.95783 -0.62627 0.00036 0.03089 -0.00002 0.07483 -0.09963 0.00001 -0.07673 0.00373 -0.00672 0.00286 -0.00002 0.00014 -0.00056 -0.00008 0.00000 -0.00013 0.00282 -0.00230 0.00000 0.03757 0.10455 0.00130 0.00000 0.07581 -0.01435 0.00001 0.27691 0.00001 0.02191 -0.02954 0.00000 0.00000 -0.24769 0.41801 -0.08275 -0.00012 0.00000 -0.07488 -0.07024 0.00000 0.00000 -0.12763 0.19180 0.10154 0.00001 -0.60648 -0.01870 -1.03443 -0.00001 -0.00001 0.00000 -0.49850 0.27700 0.28557 0.00002 0.19053 0.61077 -0.93497 0.00000 0.33871 0.00001 0.00875 0.00525 0.00000 -0.28048 0.06089 -0.02475 0.00799 0.00000 0.00000 0.00000 0.00000 0.00074 0.00000 0.00000 0.00000 -0.01070 0.00000 0.00000 -0.00001 -0.02333 0.00001 0.00030 0.24722 0.00000 0.02241 0.00000 0.00005 0.07970 0.03595 0.00000 0.00014 -0.00060 0.89989 -0.27015 0.00003 -0.00004 0.00526 -0.02367 -0.00003 0.00002 0.00062 2.00421 0.00002 0.00016 0.00007 -0.49582 -0.19326 0.21727 0.00001 0.00013 -0.00014 -0.40835 0.00009 0.00015 0.00007 0.61530 -0.00011 -0.50892 -0.00004 0.00013 0.64777 0.00009 0.00004 0.00000 0.00001 -0.00006 -0.00006 -0.00207 -0.00128 0.00000 0.00083 -0.00067 -0.00983 0.00000 -0.00097 0.00692 -0.01667 0.00001 0.01991 0.21617 -0.00028 0.00837 0.00000 0.02730 0.12007 -0.00004 -0.00001 -0.00937 0.14572 0.88516 0.00057 0.00008 0.08518 -0.14697 0.00000 0.00001 -0.11871 0.08210 1.86955 -0.00065 0.08314 0.49030 0.15104 0.00014 0.00005 -0.00007 0.09659 0.34573 -0.47958 0.00013 0.23867 0.48350 0.24696 -0.00019 -0.37404 0.00016 -0.11528 0.25103 -0.00021 0.31970 0.12304 0.01186 0.02598 0.00011 -0.00046 0.00344 0.00085 0.00000 0.00062 -0.00644 0.00021 0.00000 -0.01068 0.07386 -0.01157 0.00000 0.08058 0.02367 -0.00002 0.32254 0.00001 0.00714 -0.05088 0.00000 0.00000 -0.20635 0.68478 -0.15924 -0.00023 0.00000 -0.21110 -0.17862 0.00000 0.00000 -0.25567 0.46848 -0.20520 -0.00002 1.18788 0.00262 1.38075 0.00003 0.00002 0.00000 0.82723 -0.61180 -0.54394 -0.00003 -1.17949 -0.25095 0.41820 0.00000 -0.94867 -0.00001 -0.03814 0.11419 0.00000 1.01982 -0.26140 0.08886 -0.04764 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ 1.22676 0.76065 1.16010 1.27757 1.27103 0.33392 0.48021 0.48799 0.00805 0.00633 -0.00191 1.22676 0.76065 1.16024 1.27743 1.27102 0.33409 0.48004 0.48798 0.00805 0.00634 -0.00191 0.74388 1.22396 0.97462 1.01202 1.08568 0.94508 1.80156 1.78907 1.79709 0.22790 0.22835 0.22804 0.90231 0.74725 0.84767 0.98664 0.72600 0.89919 0.74290 1.22626 0.96604 1.01648 1.12365 0.94234 1.82443 1.82330 1.83179 0.16593 0.16632 0.16466 0.50648 0.48510 0.58078 0.33622 0.29809 0.61157 0.0002 0.6259 -0.8544 1.0592 -57.3445 -58.3027 -56.0063 -0.0003 0.0002 0.5934 -0.1267 -1.0849 1.2115 -0.0003 0.0002 0.5934 -0.0033 -9.2138 -1.5041 -0.0008 -3.2093 1.5424 -0.0014 -3.9834 -0.5025 -0.0006 -557.3828 -493.8379 -143.9443 0.0098 0.0066 0.0020 -4.1939 -0.0005 -2.9499 -170.7988 -113.6462 -102.0976 6.8086 -0.0054 0.0022 0 0 0 0 226.234761 AuxInfo=1/0/N:1;2;3;4/rA:4Br0Br0Cl0P0/rB:;;;/rC:;;;; 0.000000 3.761011 0.000000 3.627192 3.627175 0.000000 2.411836 2.411837 2.257194 0.000000 1.6210557 0.8623648 0.6001864 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= 57 57 57 57 57 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 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= 465 NPrTT= 1763 LenC2= 454 LenP2D= 1461. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 58 RedAO= T EigKep= 2.02D-02 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 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= 56 56 56 56 56 MxSgAt= 4 MxSgA2= 4. 1 Closed 1 1 1 -827.817282665760 -827.829840821563 -0.012558155803 -827.859615181176 -0.029774359612 -827.891566896171 -0.031951714996 -827.893268141322 -0.001701245151 -827.893276507500 -0.000008366178 -827.893285058314 -0.000008550815 -827.893285360785 -0.000000302470 -827.893285361737 -0.000000000953 -827.893285361757 -0.000000000020 -827.893285361755 0.000000000002 -827.893285361752 0.000000000003 -827.893285362 12 8.084064450252e+02 -2.280300481236e+03 4.820315006262e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2371372. IVT= 29346 IEndB= 29346 NGot= 939524096 MDV= 938030135 LenX= 938030135 LenY= 938026330 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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.36347773e-05 2.46261569e-01 -3.36160609e-01 1 2 3 4 35 35 17 15 0.060559361 0.033399916 0.025181155 -0.060541444 0.033440558 0.025181641 -0.000016223 -0.055355833 0.021160786 -0.000001694 -0.011484641 -0.071523582 0.071523582 0.040408643 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -827.930944405513 -827.930953660353 -0.000009254841 -827.930950192349 0.000003468004 -827.930954363641 -0.000004171291 -827.930954424429 -0.000000060788 -827.930954427957 -0.000000003529 -827.930954428352 -0.000000000395 -827.930954428353 -0.000000000001 -827.930954428 8 8.077624855708e+02 -2.251013040392e+03 4.678449303161e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2371372. IVT= 29346 IEndB= 29346 NGot= 939524096 MDV= 938030135 LenX= 938030135 LenY= 938026330 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= 1711 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 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 -100.736069 -76.501293 -9.214064 -7.039174 -7.026658 -7.026634 -6.471145 -4.688484 -4.687876 -4.684253 -0.801145 -0.764273 -0.758469 -0.594603 -0.403435 -0.398208 -0.356866 -0.309993 -0.304035 -0.293626 -0.287004 -0.281738 -0.279261 -0.173692 -0.147822 -0.142934 0.026772 0.035716 0.037750 0.054892 0.060675 0.063019 0.321790 0.376900 0.382280 0.399037 0.406520 0.415861 0.438703 0.464841 0.481240 0.491422 0.614709 0.642928 0.655422 0.752691 4.511124 4.519720 4.534416 5.260522 5.268738 5.832946 5.841705 5.869018 6.293990 8.535957 166.443523 217.394132 137.017136 106.131012 21.398945 20.480632 20.498213 20.498198 15.607833 14.673927 14.674802 14.681141 1.874611 1.791376 0.548850 2.157422 1.763881 1.058849 1.404375 1.905235 1.316635 1.373418 0.838390 0.890301 1.296059 1.823268 1.639117 2.228875 0.185569 0.226827 0.236453 0.187151 0.291258 0.220766 1.629916 2.056437 1.697180 1.137170 2.075138 1.136393 1.096301 1.161286 2.177212 1.520778 3.215633 3.258157 3.171588 3.470523 11.168382 11.438366 11.401907 7.304511 2.816733 16.520296 16.482786 16.471465 21.201527 34.695488 431.262993 561.609920 8.077624855708D+02 PT83.200S 2017-07-15T06:35:38.000+02:00 Mulliken charges: 1 1 2 3 4 Br Br Cl P -0.010697 -0.010697 -0.166283 0.187677 0.00000 -7.02663 -6.47114 -4.68848 -4.68788 -4.68425 -0.80115 -0.76427 -0.75847 -0.59460 -0.40344 -0.39821 -0.35687 -0.30999 -0.30404 -0.29363 -0.28700 -0.28174 -0.27926 -0.17369 -0.14782 -0.14293 0.02677 0.03572 0.03775 0.05489 0.06067 0.06302 0.32179 0.37690 0.38228 0.39904 0.40652 0.41586 0.43870 0.46484 0.48124 0.49142 0.61471 0.64293 0.65542 0.75269 4.51112 4.51972 4.53442 5.26052 5.26874 5.83295 5.84170 5.86902 6.29399 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0.01996 -0.00001 0.00000 -0.59472 0.00002 -0.53140 -0.47274 0.00000 -0.63124 0.45970 -0.05804 0.00000 -0.78872 -0.00015 -0.05794 0.00000 -0.00500 0.60911 -0.17733 0.05143 -0.03116 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ 1.22569 0.76665 1.09766 1.25504 1.28058 0.37247 0.50428 0.53231 0.00364 0.01098 0.00652 1.22569 0.76665 1.09783 1.25487 1.28058 0.37262 0.50413 0.53231 0.00365 0.01097 0.00652 0.74389 1.22394 0.97490 1.01225 1.09128 0.94496 1.80129 1.78633 1.79810 0.22825 0.22942 0.22847 0.89513 0.70005 0.85388 0.98754 0.73254 0.93164 0.74301 1.22609 0.96871 1.01597 1.14482 0.92416 1.82237 1.82153 1.82683 0.16827 0.16835 0.16758 0.44543 0.43265 0.49018 0.42431 0.35917 0.57507 Mulliken charges: 1 1 2 3 4 Br Br Cl P -0.055814 -0.055814 -0.163866 0.275494 0.00000 5.18361102e-05 1.43691119e-01 -5.29139449e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 0.3652 -1.3449 1.3936 -58.0164 -58.9830 -55.7975 -0.0003 0.0002 0.5713 -0.4174 -1.3840 1.8014 -0.0003 0.0002 0.5713 -0.0024 -13.2068 -4.2919 -0.0025 -2.4951 1.6159 -0.0017 -5.2722 -0.4115 -0.0006 -699.9719 -594.7197 -140.0144 0.0201 0.0065 0.0102 -6.1966 -0.0015 -4.5320 -210.4304 -140.8379 -120.3670 7.1260 -0.0064 0.0059 0 -827.9309544 2.134E-9 6.595E-4 -0.3103588,-1.0289721,1.3393309,-0.0002259,0.0001236,0.4247328 C01 [X(Br2Cl1P1)] 0.0000518 0.1436911 -0.5291394 @ -0.000062912 -0.000060079 -0.000026987 0.000062823 -0.000060021 -0.000027142 -0.000000490 -0.001352766 0.000802123 0.000000579 0.001472865 -0.000747994 226.234761 AuxInfo=1/0/N:1;2;3;4/rA:4Br0Br0Cl0P0/rB:;;;/rC:;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000139496 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 6 C1[X(Br2ClP)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 226.234761 0 1 AuxInfo=1/0/N:1;2;3;4/rA:4Br0Br0Cl0P0/rB:;;;/rC:;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12130.inp" -scrdir="/scratch/" chk=000139496-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 000139496 1 2 3 4 79 79 35 31 78.9183361 78.9183361 34.9688527 30.9737634 3 3 3 1 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| 0.001493 0.000669 0.007465 0.003325 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.327878e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 147.4746545209 58 110 58 23 23 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 0 226.234761 AuxInfo=1/0/N:1;2;3;4/rA:4Br0Br0Cl0P0/rB:;;;/rC:;;;; 0.000000 3.761011 0.000000 3.627192 3.627176 0.000000 2.411836 2.411838 2.257195 0.000000 Br2ClP C1 1 C1 1 C1 1 0 0 0 0 226.234761 AuxInfo=1/0/N:1;2;3;4/rA:4Br0Br0Cl0P0/rB:;;;/rC:;;;; 1.6210553 0.8623648 0.6001864 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 465 NPrTT= 1763 LenC2= 454 LenP2D= 1461. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 58 RedAO= T EigKep= 2.02D-02 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 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= 56 56 56 56 56 MxSgAt= 4 MxSgA2= 4. 1 Closed 1 1 1 -827.816719946745 -827.843716841381 -0.026996894636 -827.879794691718 -0.036077850338 -827.910191141369 -0.030396449650 -827.929551871815 -0.019360730446 -827.930913094579 -0.001361222764 -827.930966476884 -0.000053382305 -827.930966843395 -0.000000366511 -827.930966889603 -0.000000046208 -827.930966893263 -0.000000003660 -827.930966893573 -0.000000000310 -827.930966893578 -0.000000000004 -827.930966893579 -0.000000000001 -827.930966894 13 8.077625163587e+02 -2.251013153903e+03 4.678450161299e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2371460. IVT= 29434 IEndB= 29434 NGot= 939524096 MDV= 938030047 LenX= 938030047 LenY= 938026242 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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523994 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2341906. 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= 1711 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= 5.37D-15 6.67D-09 XBig12= 4.29D+02 1.17D+01. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 5.37D-15 6.67D-09 XBig12= 1.28D+02 3.38D+00. 12 vectors produced by pass 2 Test12= 5.37D-15 6.67D-09 XBig12= 2.44D+00 5.52D-01. 12 vectors produced by pass 3 Test12= 5.37D-15 6.67D-09 XBig12= 9.71D-03 3.69D-02. 12 vectors produced by pass 4 Test12= 5.37D-15 6.67D-09 XBig12= 7.84D-06 8.13D-04. 5 vectors produced by pass 5 Test12= 5.37D-15 6.67D-09 XBig12= 1.57D-08 5.14D-05. 3 vectors produced by pass 6 Test12= 5.37D-15 6.67D-09 XBig12= 5.78D-12 7.60D-07. 1 vectors produced by pass 7 Test12= 5.37D-15 6.67D-09 XBig12= 9.62D-16 9.32D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 69 with 12 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.641 0.000 78.083 0.000 1.574 35.378 258.668 -0.001 209.941 0.000 6.674 80.435 (Enter /mnt/data/applications/G09/g09/l716.exe) PT33.100S 2017-07-15T06:36:09.000+02:00 -100.73606 -76.50129 -9.21406 -7.03917 -7.02665 -7.02663 -6.47114 -4.68848 -4.68787 -4.68425 -0.80114 -0.76427 -0.75847 -0.59460 -0.40343 -0.39821 -0.35687 -0.30999 -0.30404 -0.29363 -0.28701 -0.28174 -0.27926 -0.17369 -0.14782 -0.14293 0.02677 0.03571 0.03775 0.05489 0.06067 0.06303 0.32180 0.37688 0.38229 0.39903 0.40651 0.41587 0.43872 0.46484 0.48124 0.49143 0.61471 0.64293 0.65543 0.75271 4.51109 4.51972 4.53441 5.26050 5.26872 5.83296 5.84171 5.86904 6.29399 8.53597 166.44353 217.39414 1-A. Mulliken charges: 1 1 2 3 4 Br Br Cl P -0.055814 -0.055815 -0.163866 0.275495 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 Br Br Cl P -0.055814 -0.055815 -0.163866 0.275495 0.00000 9.19315235e-06 -1.17341690e-01 5.35599193e-01 9.86413905e+01 -1.54513424e-04 7.80832968e+01 5.58011232e-05 1.57406188e+00 3.53780467e+01 -8.2097 -7.1678 -0.0016 -0.0015 -0.0004 7.6933 92.8631 107.5086 144.8277 1 2 3 4 5 6 A|A|A|A|A|A 92.8631 107.4964 144.8248 320.8040 323.4711 404.7237 61.0141 44.3306 41.6339 36.4441 35.5890 32.6299 0.3100 0.3018 0.5145 2.2098 2.1940 3.1491 0.0159 0.0370 0.8901 33.1463 105.3105 72.8983 35 35 17 15 0.52 0.18 0.03 -0.52 0.18 0.03 0.00 -0.44 -0.06 0.00 -0.43 -0.09 -0.15 0.29 -0.04 -0.15 -0.29 0.04 0.86 0.00 0.00 -0.20 0.00 0.00 -0.22 0.20 -0.06 0.22 0.20 -0.06 0.00 -0.70 -0.19 0.00 -0.21 0.50 -0.17 0.12 0.13 0.17 0.12 0.13 0.00 0.00 0.08 0.00 -0.59 -0.73 0.17 -0.09 -0.10 0.17 0.09 0.10 0.06 0.00 0.00 -0.95 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.54 -0.35 0.00 -0.62 0.45 298.150 1.00000 1 2 3 4 35 35 17 15 78.91834 78.91834 34.96885 30.97376 223.77929 1113.31253 2092.78152 3006.96802 1.0 0.0 0.0 0.0 0.99999 -0.00424 0.0 0.00424 0.99999 asymmetric 1 0.07780 0.04139 0.02880 1.62106 0.86236 0.60019 8339.1 133.61 154.66 208.37 461.56 465.40 582.31 0.003176 0.009221 0.010165 -0.030526 -827.927791 -827.921746 -827.920802 -827.961493 5.786 16.490 85.643 0.000 0.000 0.000 0.889 2.981 42.119 0.889 2.981 30.328 4.009 10.528 13.196 1 0.602 1.954 3.599 2 0.606 1.943 3.314 3 0.616 1.908 2.739 4 0.706 1.634 1.306 5 0.708 1.628 1.293 6 0.770 1.460 0.945 0.109925e+15 14.041096 32.330819 0.317714e+16 15.502036 35.694757 0.881719e+00 -0.054670 -0.125882 1 0.221295e+01 0.344971 0.794325 2 0.190629e+01 0.280189 0.645160 3 0.140216e+01 0.146796 0.338011 4 0.585691e+00 -0.232331 -0.534962 5 0.579931e+00 -0.236623 -0.544846 6 0.438862e+00 -0.357672 -0.823570 0.254841e+02 1.406270 3.238055 1 0.276873e+01 0.442280 1.018388 2 0.247077e+01 0.392833 0.904531 3 0.198864e+01 0.298556 0.687450 4 0.127009e+01 0.103834 0.239086 5 0.126572e+01 0.102336 0.235638 6 0.116528e+01 0.066431 0.152963 0.100000e+01 0.000000 0.000000 0.131579e+09 8.119185 18.695114 0.947505e+06 5.976581 13.761587 000139496 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.2983 1.3614 1.3936 -58.0162 -59.1432 -55.6258 0.0000 0.0000 1.2130 -0.4212 -1.5481 1.9693 0.0000 0.0000 1.2130 0.0005 -53.4365 -11.0075 0.0002 -19.4377 -6.7693 0.0001 -15.3947 -4.1031 0.0000 -699.9717 -625.0290 -141.5067 0.0010 -0.0002 0.0010 1.4757 -0.0001 3.7029 -215.9666 -142.4522 -124.3333 8.1948 0.0001 0.0003 (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 -827.9309669 2.35E-9 6.686E-4 0.0031762 0.0092211 C01 [X(Br2Cl1P1)] 0.0000535 0.1437321 -0.5291282 -0.741476 -0.3219372 -0.1379664 -0.3718939 -0.2801111 -0.0725836 -0.3756669 -0.1834333 -0.1829615 -0.7410432 0.3222242 0.1379183 0.3721758 -0.2805428 -0.0726672 0.3755501 -0.1836659 -0.18296 -0.1544486 -0.0002241 0.0000346 -0.0002191 -0.8552727 0.1083325 0.0001246 0.3948041 -0.221243 1.6369678 -0.0000629 0.0000135 -0.0000628 1.4159266 0.0369182 -0.0000078 -0.0277049 0.5871645 98.6413887|-0.0061854|77.8227121|0.0011325|3.6794263|35.6386332 0.05518758 0.02709267 0.02420926 0.02473307 0.01431710 0.01947905 -0.01085858 -0.00089505 -0.00069049 0.05515378 0.00090369 0.00311647 0.00293237 -0.02711186 0.02424320 0.00069227 0.00293198 0.00476946 -0.02472383 0.01433224 0.01947875 -0.00033330 -0.00537870 0.00250243 -0.00032578 0.00537453 -0.00250344 0.00924287 -0.00666202 -0.00731823 -0.00154057 0.00665782 -0.00732611 -0.00153891 0.00002348 0.08357178 0.00301441 -0.00075468 0.00517482 -0.00301482 -0.00075278 0.00517477 -0.00001209 -0.03777714 0.02593981 -0.04399571 -0.02081893 -0.02654501 -0.04396942 0.02083364 0.02653501 -0.00858380 -0.00001928 0.00001251 0.09654892 -0.02133434 -0.02000750 -0.01570891 0.02134908 -0.02003356 -0.01572532 -0.00001932 -0.06892744 0.03928460 0.00000458 0.10896850 -0.02843974 -0.01649441 -0.02942332 0.02842914 -0.01651183 -0.02942298 0.00001310 0.04085661 -0.03628940 -0.00000250 -0.00785037 0.09513570 0.00006533 0.00007181 0.00001487 -0.00006546 0.00007162 0.00001514 0.00000012 0.00134996 -0.00081891 0. -0.00149340 0.00078890 -0.000065329 -0.000071815 -0.000014873 0.000065456 -0.000071622 -0.000015141 -0.000000124 -0.001349961 0.000818910 -0.000000003 0.001493398 -0.000788895 226.234761 AuxInfo=1/0/N:1;2;3;4/rA:4Br0Br0Cl0P0/rB:;;;/rC:;;;;