Gaussian 09 GINC-KIMIK2125 CBGUSER 000078980 EM64L-G09RevD.01 12-Jun-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 243.37407959999996 0 1 AuxInfo=1/0/N:7,6,2,5,3,4,1/E:(5,6)/rA:8IClFFFCCH/rB:;;;;s2s3s4;s1s5s6;s7;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15765.inp" -scrdir="/scratch/" chk=000078980.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 000078980 1 2 3 4 5 6 7 8 127 35 19 19 19 12 12 1 126.9004000 34.9688527 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 1.0078250 5 3 1 1 1 0 0 1 0.0000000 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 R7 1 2 3 4 5 6 7 7 6 6 6 7 7 8 2.1185 1.7734 1.3566 1.3608 1.3665 1.5192 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 2 2 2 3 3 4 1 1 1 5 5 6 6 6 6 6 6 6 7 7 7 7 7 7 3 4 7 4 7 7 5 6 8 6 8 8 109.928 108.3535 113.1694 106.2678 110.459 108.3932 106.6862 114.0252 111.3762 107.2736 106.5114 110.526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 1 5 8 1 5 8 1 5 8 -65.8364 176.2705 60.5342 57.8993 -59.9938 -175.7301 173.9482 56.0551 -59.6812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 38 100 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 8 8 8 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= 1128 NPrTT= 5490 LenC2= 1084 LenP2D= 3937. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 81 RedAO= T EigKep= 5.78D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00507 0.06282 0.07774 0.08035 0.08837 0.14080 0.15802 0.18999 0.23579 0.24393 0.25035 0.25662 0.27222 0.30669 0.34526 0.48317 0.53168 0.54975 RFO step: Lambda=-7.22378482D-06. 1 2 3 0.00248996 0.00000444 0.00000000 0.00000513 0.00000310 0.00000310 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 4.15647 3.50790 2.65503 2.67886 2.70228 2.92211 2.07868 1.90883 1.88439 1.94243 1.86487 1.96494 1.89502 1.91028 1.98013 1.86629 1.88054 1.90515 1.92070 -1.16427 3.00130 0.92576 0.98599 -1.13162 3.07603 3.04715 0.92954 -1.14599 -0.00021 0.00035 -0.00121 -0.00088 0.00026 -0.00067 0.00005 0.00002 -0.00009 -0.00050 -0.00024 0.00039 0.00042 -0.00023 -0.00009 0.00005 0.00045 -0.00028 0.00008 -0.00004 -0.00002 0.00001 -0.00010 -0.00008 -0.00005 0.00010 0.00013 0.00016 0.00024 0.00161 -0.00011 0.00068 0.00063 -0.00195 -0.00040 -0.00038 -0.00007 -0.00065 -0.00019 0.00043 0.00088 0.00036 0.00006 -0.00011 -0.00015 -0.00070 0.00051 -0.00336 -0.00374 -0.00310 -0.00402 -0.00441 -0.00376 -0.00343 -0.00382 -0.00318 -0.00162 0.00149 -0.00219 -0.00173 0.00071 -0.00176 0.00033 -0.00022 -0.00130 -0.00268 0.00002 0.00229 0.00188 -0.00113 -0.00046 0.00019 0.00200 -0.00156 0.00084 0.00267 0.00299 0.00321 0.00206 0.00238 0.00260 0.00469 0.00501 0.00522 -0.00138 0.00310 -0.00230 -0.00105 0.00134 -0.00371 -0.00008 -0.00059 -0.00137 -0.00333 -0.00019 0.00272 0.00275 -0.00077 -0.00041 0.00008 0.00185 -0.00226 0.00136 -0.00069 -0.00075 0.00010 -0.00196 -0.00203 -0.00117 0.00126 0.00120 0.00205 4.15509 3.51099 2.65273 2.67782 2.70362 2.91839 2.07861 1.90824 1.88302 1.93910 1.86468 1.96766 1.89777 1.90951 1.97972 1.86637 1.88239 1.90289 1.92206 -1.16496 3.00054 0.92587 0.98403 -1.13365 3.07486 3.04841 0.93074 -1.14394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001207 0.000377 0.006315 0.002491 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.408022e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 2 3 4 5 6 7 7 6 6 6 7 7 8 2.1995 1.8563 1.405 1.4176 1.43 1.5463 1.1 -DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0012|-DE/DX = -0.0009|-DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 2 2 2 3 3 4 1 1 1 5 5 6 6 6 6 6 6 6 7 7 7 7 7 7 3 4 7 4 7 7 5 6 8 6 8 8 109.3678 107.9679 111.293 106.849 112.5826 108.5765 109.451 113.4529 106.9303 107.7471 109.1573 110.048 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 2 2 2 3 3 3 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 1 5 8 1 5 8 1 5 -66.708 171.9616 53.0423 56.4931 -64.8373 176.2434 174.5891 53.2587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 243.37407959999996 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AuxInfo=1/0/N:7,6,2,5,3,4,1/E:(5,6)/rA:8IClFFFCCH/rB:;;;;s2s3s4;s1s5s6;s7;/rC:;;;;;;;; 0.000000 3.726521 0.000000 3.410764 2.673884 0.000000 4.419464 2.660629 2.266745 0.000000 2.996235 4.070260 2.897315 2.719254 0.000000 3.152171 1.856299 1.404983 1.417593 2.404986 0.000000 2.199507 2.814541 2.456348 2.407757 1.429983 1.546314 0.000000 2.730739 2.942298 3.389981 2.714682 2.070559 2.183404 1.099992 0.000000 1.9030336 0.7214026 0.5960416 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 81 81 81 81 81 MxSgAt= 8 MxSgA2= 8. 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 8 8 8 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 8 8 8 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 8 8 8 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= 1128 NPrTT= 5490 LenC2= 1078 LenP2D= 3880. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 81 RedAO= T EigKep= 6.74D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 80 80 80 80 80 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 1 1 -847.258625272690 -847.249823254348 0.008802018342 -847.340743998586 -0.090920744238 -847.342606107656 -0.001862109069 -847.343932166653 -0.001326058997 -847.344036628134 -0.000104461481 -847.344041545998 -0.000004917864 -847.344042359275 -0.000000813277 -847.344042366004 -0.000000006729 -847.344042370015 -0.000000004011 -847.344042370109 -0.000000000094 -847.344042370106 0.000000000003 -847.344042370 12 8.372098721835e+02 -2.760148607393e+03 6.989633788418e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6458074. IVT= 39383 IEndB= 39383 NGot= 4160749568 MDV= 4155194005 LenX= 4155194005 LenY= 4155187003 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= 3321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.51801801e-01 -4.83637115e-01 -6.38123022e-01 1 2 3 4 5 6 7 8 53 17 9 9 9 6 6 1 0.017006325 -0.020968767 0.003498556 -0.012742630 -0.032082613 -0.011979337 0.001367264 -0.001100647 0.045508533 -0.027993633 0.035295188 -0.016301618 0.012455856 0.051805830 0.016085643 0.017732453 -0.006590726 -0.008547535 -0.006997054 -0.017106810 -0.022770586 -0.000828581 -0.009251455 -0.005493655 0.051805830 0.021360787 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -847.357696986190 -847.358016713776 -0.000319727586 -847.357995593067 0.000021120708 -847.358027326007 -0.000031732939 -847.358027579552 -0.000000253546 -847.358027705427 -0.000000125875 -847.358027706312 -0.000000000885 -847.358027706560 -0.000000000248 -847.358027706569 -0.000000000009 -847.358027706567 0.000000000002 -847.358027707 10 8.365408814142e+02 -2.733107362336e+03 6.859898469964e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6458074. IVT= 39383 IEndB= 39383 NGot= 4160749568 MDV= 4155194005 LenX= 4155194005 LenY= 4155187003 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= 3321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.751515 -24.333428 -24.331643 -24.314011 -10.161332 -10.075218 -9.230421 -7.056997 -7.042086 -7.041860 -1.196347 -1.140994 -1.137892 -0.833520 -0.746416 -0.668434 -0.605778 -0.538440 -0.524743 -0.518378 -0.478588 -0.441302 -0.406930 -0.395753 -0.381514 -0.376407 -0.346829 -0.336800 -0.319775 -0.315639 -0.265381 -0.264323 -0.123057 -0.088812 -0.028034 0.004787 0.032294 0.038385 0.048781 0.063123 0.100537 0.135982 0.262303 0.276787 0.277834 0.290118 0.319654 0.346317 0.505967 0.575215 0.626716 0.635698 0.666830 0.716072 0.727213 0.738250 0.826963 0.835227 0.866748 0.877293 0.905645 0.933779 0.994194 0.999241 1.040550 1.074511 1.147216 1.736533 1.776984 1.957154 5.840886 5.847553 5.862779 8.610808 11.836476 22.228186 22.416923 52.869675 52.881927 52.947470 217.497623 137.016865 37.166990 37.167238 37.168506 15.964580 15.961117 21.397938 20.478009 20.497811 20.498151 3.399328 3.755652 3.796977 2.728874 2.005429 1.199566 2.367124 2.472153 2.340437 2.224210 2.380263 2.031340 3.081350 3.128038 3.371621 3.131750 2.957317 2.305554 2.406923 2.525861 0.754098 0.589371 1.528491 3.167722 3.144537 2.137732 0.733408 0.487750 0.743985 3.032288 2.075497 1.531783 2.137268 1.840404 1.651508 1.906961 1.744936 1.678346 2.813178 2.685726 2.639701 3.018508 3.135757 2.003971 2.196823 2.002601 3.218947 3.252410 3.220630 3.080374 3.229328 3.016731 2.990375 3.273099 3.488797 2.901468 3.439277 6.307985 6.167860 6.431162 16.512743 16.513405 16.551999 34.752409 2.767800 57.374104 57.375538 135.441781 135.446258 135.437591 561.741279 8.365408814142D+02 PT221.400S 2017-06-12T11:49:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 I Cl F F F C C H 0.183078 0.109226 -0.088081 -0.103124 -0.129305 0.065741 -0.346458 0.308923 0.00000 -10.07522 -9.23042 -7.05700 -7.04209 -7.04186 -1.19635 -1.14099 -1.13789 -0.83352 -0.74642 -0.66843 -0.60578 -0.53844 -0.52474 -0.51838 -0.47859 -0.44130 -0.40693 -0.39575 -0.38151 -0.37641 -0.34683 -0.33680 -0.31977 -0.31564 -0.26538 -0.26432 -0.12306 -0.08881 -0.02803 0.00479 0.03229 0.03839 0.04878 0.06312 0.10054 0.13598 0.26230 0.27679 0.27783 0.29012 0.31965 0.34632 0.50597 0.57521 0.62672 0.63570 0.66683 0.71607 0.72721 0.73825 0.82696 0.83523 0.86675 0.87729 0.90565 0.93378 0.99419 0.99924 1.04055 1.07451 1.14722 1.73653 1.77698 1.95715 5.84089 5.84755 5.86278 8.61081 11.83648 22.22819 22.41692 52.86967 52.88193 52.94747 217.49762 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.75151 -24.33343 -24.33164 -24.31401 -10.16133 -10.07522 -9.23042 -7.05700 -7.04209 -7.04186 -1.19635 -1.14099 -1.13789 -0.83352 -0.74642 -0.66843 -0.60578 -0.53844 -0.52474 -0.51838 -0.47859 -0.44130 -0.40693 -0.39575 -0.38151 -0.37641 -0.34683 -0.33680 -0.31977 -0.31564 -0.26538 -0.26432 -0.12306 -0.08881 -0.02803 0.00479 0.03229 0.03839 0.04878 0.06312 0.10054 0.13598 0.26230 0.27679 0.27783 0.29012 0.31965 0.34632 0.50597 0.57521 0.62672 0.63570 0.66683 0.71607 0.72721 0.73825 0.82696 0.83523 0.86675 0.87729 0.90565 0.93378 0.99419 0.99924 1.04055 1.07451 1.14722 1.73653 1.77698 1.95715 5.84089 5.84755 5.86278 8.61081 11.83648 22.22819 22.41692 52.86967 52.88193 52.94747 217.49762 -0.00001 0.00003 -0.00002 -0.00004 -0.00018 0.00011 -0.00015 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 F 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|8 H 1S|2S 1.03903 0.95374 0.86418 0.90905 1.04969 0.56597 0.60672 0.78695 0.01774 0.01789 0.02145 0.74388 1.22396 0.97488 1.01097 1.10368 0.89533 1.79956 1.78646 1.80055 0.22748 0.22847 0.22722 0.88374 0.71682 0.89794 0.88880 0.61724 0.90561 1.13105 0.86122 1.03367 0.91217 1.41882 1.40762 1.07587 0.48797 0.47973 0.29948 1.13106 0.86122 1.03312 0.91429 1.28803 1.22309 1.38724 0.42168 0.37992 0.48625 1.13105 0.86129 1.02902 0.92593 1.38348 1.10893 1.40538 0.48176 0.34614 0.47829 1.17490 0.81387 0.79478 0.50023 0.85048 0.75151 0.71210 0.06854 0.10823 0.09301 1.17467 0.81411 0.75622 0.71655 0.81391 0.66745 0.97198 0.05959 0.10027 0.22002 0.50440 0.18337 Mulliken charges: 1 1 2 3 4 5 6 7 8 I Cl F F F C C H 0.167568 0.067408 -0.107600 -0.125914 -0.151272 0.132348 -0.294767 0.312230 0.00000 3.20936226e-01 -5.46301080e-01 -6.45644342e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8157 -1.3886 -1.6411 2.2993 -60.5108 -61.4001 -59.0169 -2.2477 0.0864 -0.5417 -0.2015 -1.0908 1.2924 -2.2477 0.0864 -0.5417 -64.9211 78.5905 5.0328 -21.5346 16.4552 7.5973 -22.8933 30.2120 5.5083 -3.6285 -958.0805 -520.5231 -177.4475 37.4062 -9.9089 60.3264 -11.8699 -24.9405 -14.4680 -230.0813 -196.3757 -118.8007 -11.4678 1.2392 25.2733 0 -847.3580277 8.012E-9 5.695E-4 -0.1498408,-0.8110158,0.9608566,-1.6711341,0.0642431,-0.4027349 C01 [X(C2H1Cl1F3I1)] 0.3209362 -0.5463011 -0.6456443 @ -0.000135229 0.000177622 -0.000001967 -0.000044707 -0.000299680 -0.000215167 -0.000200651 -0.000025037 -0.001204918 0.000347586 -0.000800663 0.000263434 0.000300060 0.000213205 -0.000075887 0.000538340 0.001434416 0.001065235 -0.000846555 -0.000908272 0.000238993 0.000041156 0.000208410 -0.000069724 243.37407959999996 AuxInfo=1/0/N:7,6,2,5,3,4,1/E:(5,6)/rA:8IClFFFCCH/rB:;;;;s2s3s4;s1s5s6;s7;/rC:;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000078980 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 C1[X(C2HClF3I)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.37407959999996 0 1 AuxInfo=1/0/N:7,6,2,5,3,4,1/E:(5,6)/rA:8IClFFFCCH/rB:;;;;s2s3s4;s1s5s6;s7;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31007.inp" -scrdir="/scratch/" chk=000078980-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 000078980 1 2 3 4 5 6 7 8 127 35 19 19 19 12 12 1 126.9004000 34.9688527 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 1.0078250 5 3 1 1 1 0 0 1 0.0000000 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| 0.001523 0.000571 0.019015 0.008402 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.448557e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 363.2185787761 81 179 81 32 32 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 8 8 8 1.00e+00 60 F 0 0 0 0 0 0 0 0 243.37407959999996 AuxInfo=1/0/N:7,6,2,5,3,4,1/E:(5,6)/rA:8IClFFFCCH/rB:;;;;s2s3s4;s1s5s6;s7;/rC:;;;;;;;; 0.000000 3.726521 0.000000 3.410764 2.673884 0.000000 4.419464 2.660630 2.266745 0.000000 2.996235 4.070260 2.897315 2.719255 0.000000 3.152170 1.856299 1.404983 1.417593 2.404986 0.000000 2.199506 2.814542 2.456348 2.407758 1.429983 1.546314 0.000000 2.730739 2.942298 3.389980 2.714682 2.070559 2.183403 1.099992 0.000000 C2HClF3I C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 243.37407959999996 AuxInfo=1/0/N:7,6,2,5,3,4,1/E:(5,6)/rA:8IClFFFCCH/rB:;;;;s2s3s4;s1s5s6;s7;/rC:;;;;;;;; 1.9030334 0.7214026 0.5960416 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= 1128 NPrTT= 5490 LenC2= 1078 LenP2D= 3880. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 81 RedAO= T EigKep= 6.74D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 80 80 80 80 80 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 1 1 -847.257252715793 -847.217735518189 0.039517197604 -847.355325885786 -0.137590367597 -847.355915194972 -0.000589309186 -847.357902158926 -0.001986963954 -847.358057258547 -0.000155099621 -847.358065633122 -0.000008374575 -847.358067308816 -0.000001675694 -847.358067320185 -0.000000011369 -847.358067325536 -0.000000005351 -847.358067325840 -0.000000000305 -847.358067325846 -0.000000000005 -847.358067325847 -0.000000000002 -847.358067326 13 8.365408927087e+02 -2.733107513897e+03 6.859899750860e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6458040. IVT= 39349 IEndB= 39349 NGot= 939524096 MDV= 933968567 LenX= 933968567 LenY= 933961565 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= 3321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 8. Will process 9 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111 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= 939523931 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6419797. 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= 3321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 5.81D-15 3.70D-09 XBig12= 9.67D+01 6.74D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 5.81D-15 3.70D-09 XBig12= 1.70D+01 1.24D+00. 24 vectors produced by pass 2 Test12= 5.81D-15 3.70D-09 XBig12= 1.90D-01 9.58D-02. 24 vectors produced by pass 3 Test12= 5.81D-15 3.70D-09 XBig12= 4.59D-04 4.18D-03. 24 vectors produced by pass 4 Test12= 5.81D-15 3.70D-09 XBig12= 3.05D-07 8.82D-05. 5 vectors produced by pass 5 Test12= 5.81D-15 3.70D-09 XBig12= 4.48D-11 1.14D-06. 3 vectors produced by pass 6 Test12= 5.81D-15 3.70D-09 XBig12= 8.94D-15 2.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 128 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 49.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.480 -10.360 51.790 8.349 -0.513 31.857 109.886 -33.059 103.334 22.060 -0.636 52.716 (Enter /mnt/data/applications/G09/g09/l716.exe) PT107.400S 2017-06-12T11:50:35.000+02:00 -100.75151 -24.33343 -24.33164 -24.31401 -10.16133 -10.07522 -9.23042 -7.05699 -7.04208 -7.04186 -1.19634 -1.14099 -1.13789 -0.83352 -0.74641 -0.66843 -0.60578 -0.53844 -0.52474 -0.51837 -0.47859 -0.44130 -0.40693 -0.39575 -0.38151 -0.37641 -0.34683 -0.33680 -0.31977 -0.31563 -0.26539 -0.26433 -0.12305 -0.08881 -0.02803 0.00479 0.03229 0.03841 0.04877 0.06313 0.10054 0.13598 0.26230 0.27677 0.27783 0.29011 0.31963 0.34631 0.50597 0.57524 0.62669 0.63568 0.66683 0.71595 0.72717 0.73825 0.82694 0.83524 0.86675 0.87730 0.90566 0.93377 0.99421 0.99925 1.04058 1.07449 1.14720 1.73652 1.77697 1.95712 5.84087 5.84757 5.86281 8.61081 11.83650 22.22819 22.41693 52.86968 52.88193 52.94747 217.49763 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 I Cl F F F C C H 0.167616 0.067412 -0.107583 -0.125917 -0.151263 0.132294 -0.294789 0.312230 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 I Cl F F F C C 0.167616 0.067412 -0.107583 -0.125917 -0.151263 0.132294 0.017441 0.00000 4.15089760e-01 -4.95786519e-01 -6.32761553e-01 6.44804740e+01 -1.03596002e+01 5.17900015e+01 8.34924178e+00 -5.12895737e-01 3.18573210e+01 0.0013 0.0017 0.0019 5.1903 10.4063 16.4352 59.8532 113.9798 191.3368 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 59.8163 113.9727 191.3362 237.1168 264.2514 322.6196 354.3512 391.8867 510.3921 650.8610 742.5196 884.6350 957.6753 985.8991 1135.2704 1198.2909 1289.9568 3117.6914 17.7809 31.2036 15.6867 21.3807 19.2350 14.4646 16.4459 22.9464 13.5202 5.2214 9.1910 7.9956 10.5484 6.3495 9.3829 1.2385 1.2128 1.0873 0.0375 0.2388 0.3384 0.7083 0.7914 0.8870 1.2167 2.0763 2.0751 1.3032 2.9856 3.6866 5.7000 3.6363 7.1250 1.0478 1.1890 6.2267 0.1137 0.5104 1.5811 0.8997 1.4114 2.5670 3.8651 2.2992 22.6255 49.2304 87.6788 237.3172 55.9631 216.1679 131.7756 12.6935 9.6607 1.2007 53 17 9 9 9 6 6 1 0.02 0.06 0.08 -0.25 0.03 -0.19 0.32 -0.30 0.02 0.06 0.13 0.37 -0.06 -0.10 -0.52 0.04 -0.07 0.02 -0.01 -0.16 -0.15 -0.02 -0.44 -0.11 0.25 0.09 -0.04 -0.61 -0.07 0.11 -0.40 -0.08 0.01 0.05 0.10 -0.27 -0.07 -0.23 0.25 -0.17 -0.13 0.00 -0.01 -0.23 0.14 0.03 -0.16 0.13 0.09 -0.04 -0.02 0.19 0.12 -0.10 -0.54 -0.03 0.27 -0.17 0.06 0.15 -0.01 0.03 -0.35 -0.17 0.10 0.24 -0.11 -0.03 0.18 -0.20 -0.38 0.24 -0.15 0.10 -0.04 0.06 -0.12 0.11 -0.25 -0.39 0.15 0.40 0.22 -0.13 0.57 -0.13 -0.07 0.10 -0.07 0.10 0.13 -0.15 0.08 -0.13 -0.19 0.11 -0.01 -0.05 -0.01 0.10 0.02 0.10 -0.03 -0.22 0.05 0.47 0.37 -0.18 -0.69 0.12 -0.05 0.13 -0.02 0.01 0.04 0.06 0.05 0.09 0.00 0.05 0.04 -0.04 0.01 -0.10 0.00 0.19 -0.04 -0.43 -0.10 -0.17 -0.14 -0.07 0.12 0.49 -0.14 0.00 0.06 -0.14 0.04 0.42 -0.03 0.15 0.45 -0.04 0.04 0.00 0.02 0.16 -0.12 0.13 -0.08 -0.13 -0.35 -0.25 0.51 0.25 0.03 -0.17 0.13 -0.26 0.09 -0.31 -0.14 -0.06 -0.26 0.05 0.10 -0.30 -0.01 0.01 0.00 0.11 0.58 0.17 0.13 -0.39 -0.04 -0.17 -0.20 -0.25 -0.03 -0.38 0.07 -0.05 -0.03 -0.07 -0.08 -0.26 -0.07 -0.07 -0.27 -0.07 0.02 0.00 0.00 0.03 -0.13 -0.05 0.38 -0.08 0.23 -0.23 0.24 -0.40 0.06 0.03 -0.03 -0.30 0.13 0.21 -0.29 0.00 0.23 -0.35 -0.15 0.26 -0.02 0.01 -0.02 0.00 0.00 0.01 0.04 0.00 -0.15 -0.10 0.03 0.02 -0.04 0.01 -0.05 -0.02 0.05 -0.06 0.32 -0.13 0.43 0.59 -0.31 0.45 0.01 0.00 0.00 0.02 0.06 0.01 0.02 0.06 -0.30 0.21 -0.04 0.07 0.08 0.09 -0.05 -0.14 -0.32 0.03 -0.48 0.02 0.33 -0.49 -0.05 0.35 0.00 0.00 0.00 0.02 0.05 0.00 0.02 0.08 0.21 -0.09 0.12 -0.02 0.02 0.10 -0.02 -0.14 -0.64 -0.19 0.15 -0.01 -0.06 0.56 0.29 -0.15 0.00 0.00 0.00 0.02 0.02 0.00 0.01 -0.01 -0.01 0.08 -0.06 0.02 0.01 0.41 0.10 -0.25 0.11 0.04 0.05 -0.67 -0.19 -0.31 -0.32 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.15 0.20 -0.12 0.06 0.01 -0.07 -0.02 -0.41 0.21 -0.34 -0.06 0.09 0.06 0.75 0.09 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.01 0.18 -0.09 0.04 0.01 0.02 0.08 0.02 0.49 0.08 -0.51 -0.34 -0.20 0.15 0.02 -0.49 0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.01 0.02 0.02 0.02 -0.01 0.09 -0.08 0.02 -0.05 0.84 -0.53 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.04 0.02 0.05 -0.06 -0.09 0.03 0.45 0.87 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.08 -0.07 -0.15 -0.98 298.150 1.00000 1 2 3 4 5 6 7 8 53 17 9 9 9 6 6 1 126.90040 34.96885 18.99840 18.99840 18.99840 12.00000 12.00000 1.00783 243.87229 948.34974 2501.71137 3027.87801 0.9999 0.01405 0.00157 -0.01404 0.99989 -0.00567 -0.00165 0.00564 0.99998 asymmetric 1 0.09133 0.03462 0.02861 1.90303 0.72140 0.59604 80200.9 86.06 163.98 275.29 341.16 380.20 464.18 509.83 563.84 734.34 936.44 1068.32 1272.79 1377.88 1418.49 1633.40 1724.07 1855.96 4485.66 0.030547 0.038152 0.039096 -0.004258 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0.117772e+01 0.071043 0.163582 9 0.109311e+01 0.038664 0.089028 0.100000e+01 0.000000 0.000000 0.149692e+09 8.175199 18.824091 0.959441e+06 5.982018 13.774107 000078980 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0551 -1.2602 -1.6083 2.2995 -61.3749 -63.4167 -59.0826 -0.1525 1.9252 -0.7095 -0.0835 -2.1253 2.2088 -0.1525 1.9252 -0.7095 95.3735 -8.7260 0.3039 26.0195 -6.9994 5.4850 24.9451 2.2173 2.9640 -1.0165 -995.9111 -451.9152 -170.7838 -35.4710 2.0881 -23.5181 4.7457 2.8035 -5.5884 -239.3254 -198.9090 -103.7254 -1.4636 1.0624 -11.3452 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -847.3580673 2.708E-9 5.711E-4 0.0305469 0.0381516 C01 [X(C2H1Cl1F3I1)] 0.3210912 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