Gaussian 09 GINC-KIMIK2035 CBGUSER 000069647 EM64L-G09RevD.01 6-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 131.024116 0 1 AuxInfo=1/0/N:7,8,6,4,5,1,2,3/E:(4,5)(6,7,8)/CRV:1.3,2.3/rA:9FFFFFCC3C3H/rB:;;;;s1s2s3;s6;s4s5s7;s7;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23618.inp" -scrdir="/scratch/" chk=000069647.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 000069647 1 2 3 4 5 6 7 8 9 19 19 19 19 19 12 12 12 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 1.0078250 1 1 1 1 1 0 0 0 1 0.0000000 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 R8 1 2 3 4 5 6 7 7 6 6 6 8 8 7 8 9 1.3574 1.3567 1.3574 1.3493 1.3498 1.4877 1.3363 1.0869 estimate D2E/DX2|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 1 1 1 2 2 3 6 6 8 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 2 3 7 3 7 7 8 9 9 5 7 7 106.7146 106.7509 111.3175 106.7553 113.5804 111.333 125.4027 116.6532 117.9441 119.5586 120.8952 119.5462 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 D10 1 1 2 2 3 3 6 6 9 9 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 9 8 9 8 9 4 5 4 5 -179.9463 0.0349 -59.4698 120.5114 61.0713 -118.9475 -179.9972 -0.0427 0.0219 179.9764 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 3.00e-01 1.00e-07 1.00e-06 40 100 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 9 9 9 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= 1275 NPrTT= 6957 LenC2= 1201 LenP2D= 4632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 4.21D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00928 0.01749 0.02932 0.03005 0.10452 0.11077 0.15941 0.20748 0.23240 0.24277 0.25000 0.25032 0.27346 0.35099 0.36422 0.44266 0.53436 0.53698 0.54795 0.55711 0.61618 RFO step: Lambda=-2.80383369D-06. 1 2 3 0.00129754 0.00000189 0.00000000 0.00000186 0.00000073 0.00000073 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 2.66769 2.67820 2.68035 2.59137 2.59114 2.82209 2.54352 2.06077 1.86680 1.86558 1.91832 1.84644 1.98019 1.97928 2.14559 2.05195 2.08565 1.92779 2.16011 2.19529 -3.13226 0.01169 -1.04321 2.10074 1.06403 -2.07520 -3.13903 0.00001 0.00016 3.13921 -0.00019 0.00035 0.00000 0.00028 -0.00063 0.00007 0.00047 -0.00005 -0.00032 -0.00029 0.00044 -0.00027 0.00020 0.00018 0.00014 0.00006 -0.00019 0.00036 -0.00026 -0.00009 0.00002 0.00000 0.00004 0.00003 -0.00003 -0.00005 -0.00009 0.00006 -0.00007 0.00008 -0.00003 -0.00008 -0.00005 -0.00007 0.00001 0.00021 0.00002 0.00002 -0.00004 -0.00006 0.00004 -0.00006 0.00006 0.00005 0.00006 -0.00003 -0.00003 -0.00011 0.00007 0.00004 -0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00006 0.00007 -0.00005 0.00009 -0.00015 0.00103 0.00031 0.00082 -0.00114 -0.00069 0.00075 -0.00025 -0.00095 -0.00062 0.00156 -0.00092 0.00032 0.00039 0.00032 0.00060 -0.00092 0.00180 -0.00132 -0.00047 0.00086 0.00005 0.00097 0.00015 0.00029 -0.00052 -0.00273 0.00153 -0.00190 0.00236 -0.00018 0.00096 0.00026 0.00074 -0.00113 -0.00048 0.00077 -0.00022 -0.00099 -0.00068 0.00160 -0.00098 0.00039 0.00044 0.00038 0.00056 -0.00095 0.00169 -0.00125 -0.00043 0.00085 0.00002 0.00097 0.00014 0.00030 -0.00053 -0.00279 0.00160 -0.00194 0.00245 2.66751 2.67916 2.68061 2.59212 2.59001 2.82161 2.54429 2.06055 1.86581 1.86490 1.91992 1.84546 1.98057 1.97972 2.14597 2.05251 2.08470 1.92947 2.15886 2.19485 -3.13141 0.01171 -1.04224 2.10088 1.06433 -2.07573 3.14136 0.00162 -0.00178 -3.14153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000628 0.000236 0.002655 0.001298 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.617668e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 2 3 4 5 6 7 7 6 6 6 8 8 7 8 9 1.4117 1.4172 1.4184 1.3713 1.3712 1.4934 1.346 1.0905 -DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 1 1 1 2 2 3 6 6 8 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 2 3 7 3 7 7 8 9 9 5 7 7 106.9597 106.8898 109.9116 105.7932 113.4563 113.4042 122.933 117.5681 119.4988 110.454 123.7652 125.7806 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 1 1 2 2 3 3 6 6 9 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 8 9 8 9 4 5 4 -179.4653 0.6698 -59.7714 120.3636 60.9647 -118.9003 180.1466 0.0008 0.0091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 131.024116 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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 82 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S 1.13098 0.86126 1.03038 0.89798 1.24658 1.27905 1.41085 0.38236 0.40556 0.49903 1.13098 0.86126 1.03088 0.89769 1.40914 1.30039 1.22580 0.48936 0.41674 0.37519 1.13098 0.86126 1.03066 0.89778 1.41299 1.31499 1.20776 0.49265 0.42675 0.36467 1.13101 0.86126 1.03347 0.90640 1.19462 1.32491 1.39952 0.34759 0.44440 0.48796 1.13101 0.86126 1.03454 0.90280 1.42159 1.10086 1.39718 0.48718 0.29753 0.48502 1.17468 0.81403 0.83233 0.18646 0.88695 0.75113 0.72885 0.09834 0.07569 0.06552 1.17415 0.81439 0.74716 0.46765 0.86554 0.95712 0.87631 0.04922 0.17231 0.28784 1.17451 0.81416 0.79924 0.14720 0.82926 0.71310 0.89282 0.04561 0.01753 0.15121 0.50149 0.21613 -1.5584 -1.5223 -0.0554 2.1792 -46.5828 -42.1735 -43.4028 0.1417 -0.0206 0.0139 -2.5298 1.8795 0.6503 0.1417 -0.0206 0.0139 -1.0820 -0.9550 -0.0802 -1.1420 5.3569 0.0941 -3.3556 0.6949 0.0278 0.0409 -654.5524 -174.0361 -103.5638 -2.0807 0.0681 2.9376 0.0228 -0.2014 -0.1007 -143.2180 -121.5393 -48.5574 -0.0579 0.0819 -2.6949 0 0 0 0 0 0 0 0 0 131.024116 AuxInfo=1/0/N:7,8,6,4,5,1,2,3/E:(4,5)(6,7,8)/CRV:1.3,2.3/rA:9FFFFFCC3C3H/rB:;;;;s1s2s3;s6;s4s5s7;s7;/rC:;;;;;;;;; 0.000000 2.273461 0.000000 2.273348 2.261545 0.000000 4.770467 4.338501 4.342779 0.000000 4.338530 3.095962 3.113746 2.252712 0.000000 1.411681 1.417243 1.418380 3.775558 2.962925 0.000000 2.378868 2.433868 2.434081 2.396616 2.418656 1.493386 0.000000 3.654935 3.044284 3.052720 1.371294 1.371173 2.495479 1.345974 0.000000 2.504978 3.234249 3.225883 2.651976 3.384850 2.219642 1.090511 2.108640 0.000000 3.5888310 1.2200342 1.1037264 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= 82 82 82 82 82 MxSgAt= 9 MxSgA2= 9. 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 9 9 9 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 9 9 9 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 9 9 9 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= 1275 NPrTT= 6957 LenC2= 1192 LenP2D= 4583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 4.50D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 81 81 81 81 81 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -613.348204623203 -613.406101562335 -0.057896939132 -613.496678328561 -0.090576766225 -613.501290853694 -0.004612525133 -613.507350653048 -0.006059799354 -613.507791645066 -0.000440992018 -613.507794573100 -0.000002928034 -613.507795574167 -0.000001001068 -613.507769079536 0.000026494631 -613.507769136634 -0.000000057098 -613.507769129509 0.000000007126 -613.507769152012 -0.000000022503 -613.507769152681 -0.000000000669 -613.507769152752 -0.000000000072 -613.507769152755 -0.000000000002 -613.507769153 15 6.115753079188e+02 -2.266163207478e+03 6.359633848889e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734282. IVT= 39724 IEndB= 39724 NGot= 939524096 MDV= 933692467 LenX= 933692467 LenY= 933685302 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.13130060e-01 -5.98900704e-01 -2.17787602e-02 1 2 3 4 5 6 7 8 9 9 9 9 9 9 6 6 6 1 0.029902939 -0.035125444 -0.000874835 0.005558242 0.029711062 -0.039890049 0.007527287 0.030344338 0.042355639 -0.021802841 0.007770804 0.000249906 -0.022586586 0.019300995 0.000043886 -0.035841755 -0.015014177 0.001623479 0.003480325 -0.022802430 -0.003287035 0.032784974 -0.010902764 -0.000165727 0.000977416 -0.003282384 -0.000055264 0.042355639 0.021156021 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -613.521000129589 -613.521019700509 -0.000019570920 -613.521014191118 0.000005509391 -613.521023244201 -0.000009053083 -613.521023399492 -0.000000155291 -613.521023409329 -0.000000009837 -613.521023410545 -0.000000001216 -613.521023410631 -0.000000000087 -613.521023410639 -0.000000000008 -613.521023411 9 6.110111104958e+02 -2.246899022471e+03 6.267678670043e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734282. IVT= 39724 IEndB= 39724 NGot= 939524096 MDV= 933692467 LenX= 933692467 LenY= 933685302 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= 3403 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 82 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 V -24.355453 -24.354855 -24.324088 -24.318741 -24.318325 -10.180306 -10.130244 -9.982190 -1.221063 -1.206453 -1.166732 -1.131649 -1.125905 -0.799215 -0.675336 -0.606573 -0.561943 -0.555616 -0.533734 -0.526615 -0.492830 -0.473526 -0.421975 -0.415716 -0.405279 -0.404847 -0.397129 -0.377020 -0.375656 -0.369070 -0.359288 -0.291964 -0.102949 -0.010492 0.000555 0.020412 0.038666 0.065893 0.120452 0.169357 0.228286 0.245881 0.270282 0.283294 0.290751 0.304649 0.335140 0.355857 0.380383 0.418104 0.471940 0.688512 0.698428 0.719651 0.760212 0.772800 0.818604 0.841310 0.854159 0.880200 0.890363 0.935845 0.954033 0.967137 1.008934 1.070131 1.098173 1.127015 1.192732 1.727000 1.756585 1.837989 1.884689 2.110523 22.129618 22.324710 22.558666 52.851324 52.882488 52.898080 52.929865 53.021324 37.167146 37.167072 37.166741 37.166997 37.167038 15.967194 15.960776 15.953674 3.477021 3.297130 3.891032 3.867114 3.877418 1.956345 2.717118 2.813874 2.544949 2.282865 2.698151 2.762498 2.366461 1.960877 3.001384 3.294010 3.215063 3.150404 3.318846 3.286225 3.352703 3.053008 3.512818 2.091603 2.330304 3.346969 3.094195 3.736645 3.451854 3.198672 1.797088 1.567397 1.293036 1.540267 2.167890 1.703865 2.420128 1.551301 1.445563 2.182466 1.728247 2.201653 3.156653 2.854526 3.413492 3.248887 3.168972 3.396393 3.061690 3.383207 3.093657 3.263515 3.347996 3.478507 3.325823 3.352874 3.359868 3.444625 3.453823 3.272799 2.857310 6.170256 6.308050 6.351506 6.477360 6.482951 57.395991 57.383822 57.399470 135.448581 135.442794 135.436174 135.433509 135.433569 6.110111104958D+02 PT122.800S Tue Jun 6 09:35:51 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 F F F F F C C C H -0.144033 -0.137442 -0.140498 -0.131125 -0.118968 0.386022 -0.411703 0.415361 0.282386 0.00000 -10.18031 -10.13024 -9.98219 -1.22106 -1.20645 -1.16673 -1.13165 -1.12591 -0.79921 -0.67534 -0.60657 -0.56194 -0.55562 -0.53373 -0.52661 -0.49283 -0.47353 -0.42198 -0.41572 -0.40528 -0.40485 -0.39713 -0.37702 -0.37566 -0.36907 -0.35929 -0.29196 -0.10295 -0.01049 0.00055 0.02041 0.03867 0.06589 0.12045 0.16936 0.22829 0.24588 0.27028 0.28329 0.29075 0.30465 0.33514 0.35586 0.38038 0.41810 0.47194 0.68851 0.69843 0.71965 0.76021 0.77280 0.81860 0.84131 0.85416 0.88020 0.89036 0.93585 0.95403 0.96714 1.00893 1.07013 1.09817 1.12701 1.19273 1.72700 1.75658 1.83799 1.88469 2.11052 22.12962 22.32471 22.55867 52.85132 52.88249 52.89808 52.92986 53.02132 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 82 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|V -24.35545 -24.35485 -24.32409 -24.31874 -24.31833 -10.18031 -10.13024 -9.98219 -1.22106 -1.20645 -1.16673 -1.13165 -1.12591 -0.79921 -0.67534 -0.60657 -0.56194 -0.55562 -0.53373 -0.52661 -0.49283 -0.47353 -0.42198 -0.41572 -0.40528 -0.40485 -0.39713 -0.37702 -0.37566 -0.36907 -0.35929 -0.29196 -0.10295 -0.01049 0.00055 0.02041 0.03867 0.06589 0.12045 0.16936 0.22829 0.24588 0.27028 0.28329 0.29075 0.30465 0.33514 0.35586 0.38038 0.41810 0.47194 0.68851 0.69843 0.71965 0.76021 0.77280 0.81860 0.84131 0.85416 0.88020 0.89036 0.93585 0.95403 0.96714 1.00893 1.07013 1.09817 1.12701 1.19273 1.72700 1.75658 1.83799 1.88469 2.11052 22.12962 22.32471 22.55867 52.85132 52.88249 52.89808 52.92986 53.02132 -0.00001 0.00001 0.57957 -0.00017 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0.07218 0.00005 -0.00015 0.00060 0.06679 -0.00166 0.03113 -0.07192 0.00030 -0.00003 -0.00021 -0.11133 0.12803 0.00602 0.02274 -0.00090 -0.07296 -0.02055 0.00015 0.05715 0.05446 0.03249 0.17229 -0.00009 0.00068 -0.21518 -0.06158 0.06725 -0.00927 -0.07875 0.00282 0.02914 -0.04303 -0.00221 -0.01421 -0.01793 0.27604 0.24563 0.00077 -0.01914 -0.08406 0.16381 0.19683 0.00173 0.06773 0.63638 -1.35178 0.00366 -0.00002 0.02421 0.00278 0.13765 0.03265 -0.00172 0.00317 -0.00062 -0.00011 -0.00400 0.00043 -0.00933 0.00035 -0.00069 0.00026 -0.00015 -0.00014 0.00083 0.00153 0.00043 0.00842 0.00020 -0.02216 0.02060 -0.00071 -0.00148 -0.00332 0.01961 -0.01520 -0.01465 -0.00033 0.01697 0.00032 -0.13069 0.05460 0.00012 -0.02759 0.00535 0.09320 -0.00212 0.04138 -0.07687 0.00113 0.00008 -0.00082 -0.57853 0.60384 0.05731 0.06008 -0.00461 -0.98776 -0.18781 0.00472 1.22302 -0.95119 -0.25384 1.53557 -0.00382 0.00540 -2.00695 -1.58959 2.05122 0.67453 0.64719 -0.03780 -0.40457 0.13894 0.00498 0.71466 0.02851 -0.72803 0.80842 0.00338 0.02379 -0.05767 -0.05978 -1.36842 -0.00150 -0.60221 -0.78867 4.36349 0.01193 0.00084 -0.86449 -0.51144 -0.12896 -0.07987 0.02503 0.00293 0.00291 0.00279 0.11228 -0.03298 0.00979 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 82 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S 1.13104 0.86123 1.03251 0.91002 1.24153 1.26036 1.40616 0.39813 0.41692 0.50377 1.13105 0.86123 1.03314 0.91056 1.40789 1.28921 1.20748 0.49789 0.42784 0.39213 1.13105 0.86123 1.03313 0.91075 1.40792 1.30114 1.19513 0.49814 0.43502 0.38573 1.13103 0.86125 1.03405 0.90919 1.15465 1.36111 1.39478 0.34188 0.46161 0.49202 1.13103 0.86124 1.03607 0.90462 1.42163 1.09439 1.39323 0.48890 0.30570 0.48771 1.17489 0.81399 0.82856 0.25663 0.85584 0.72601 0.70383 0.09570 0.07217 0.06648 1.17418 0.81443 0.74685 0.47247 0.85268 0.95301 0.88073 0.03131 0.16420 0.28486 1.17462 0.81413 0.80429 0.17530 0.81764 0.70053 0.87758 0.04408 0.01876 0.15427 0.49623 0.20838 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 F F F F F C C C H -0.161655 -0.158402 -0.159237 -0.141556 -0.124511 0.405897 -0.374729 0.418803 0.295391 0.00000 -5.93756696e-01 -7.09569175e-01 -1.20772003e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5092 -1.8035 -0.0307 2.3519 -47.8630 -41.9947 -43.6222 0.3153 -0.0208 0.0108 -3.3697 2.4986 0.8711 0.3153 -0.0208 0.0108 0.2645 -2.3646 -0.1128 -1.5047 4.7133 0.0546 -3.4941 0.4709 -0.0005 0.0155 -685.1660 -178.2528 -109.3591 3.3324 -1.2794 7.1437 -0.2465 -1.3127 -0.4408 -148.5916 -126.7976 -50.5961 -0.2343 -0.2911 -1.2870 0 -613.5210234 8.554E-9 3.557E-4 -2.5052782,1.8576181,0.6476601,0.2344496,-0.0154973,0.0080337 C01 [X(C3H1F5)] -0.5937567 -0.7095692 -0.0120772 @ 0.000061117 0.000348314 -0.000009884 0.000225306 0.000259976 -0.000199221 0.000154073 0.000061598 -0.000069457 -0.000143012 -0.000336356 -0.000077926 0.000229838 -0.000609658 -0.000072451 -0.000312378 -0.000753671 0.000257634 0.000426887 -0.000149080 -0.000018838 -0.000523246 0.001122754 0.000204250 -0.000118585 0.000056124 -0.000014108 131.024116 AuxInfo=1/0/N:7,8,6,4,5,1,2,3/E:(4,5)(6,7,8)/CRV:1.3,2.3/rA:9FFFFFCC3C3H/rB:;;;;s1s2s3;s6;s4s5s7;s7;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000069647 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C3HF5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 131.024116 0 1 AuxInfo=1/0/N:7,8,6,4,5,1,2,3/E:(4,5)(6,7,8)/CRV:1.3,2.3/rA:9FFFFFCC3C3H/rB:;;;;s1s2s3;s6;s4s5s7;s7;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32460.inp" -scrdir="/scratch/" chk=000069647-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 000069647 1 2 3 4 5 6 7 8 9 19 19 19 19 19 12 12 12 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 1.0078250 1 1 1 1 1 0 0 0 1 0.0000000 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| 0.001116 0.000354 0.012811 0.005447 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.575503e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 395.5990565509 82 196 82 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 9 9 9 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 131.024116 AuxInfo=1/0/N:7,8,6,4,5,1,2,3/E:(4,5)(6,7,8)/CRV:1.3,2.3/rA:9FFFFFCC3C3H/rB:;;;;s1s2s3;s6;s4s5s7;s7;/rC:;;;;;;;;; 0.000000 2.273461 0.000000 2.273348 2.261545 0.000000 4.770466 4.338500 4.342778 0.000000 4.338530 3.095962 3.113746 2.252711 0.000000 1.411681 1.417243 1.418380 3.775558 2.962925 0.000000 2.378868 2.433868 2.434081 2.396616 2.418656 1.493385 0.000000 3.654935 3.044284 3.052720 1.371294 1.371172 2.495479 1.345974 0.000000 2.504978 3.234249 3.225883 2.651975 3.384850 2.219642 1.090512 2.108640 0.000000 C3HF5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 131.024116 AuxInfo=1/0/N:7,8,6,4,5,1,2,3/E:(4,5)(6,7,8)/CRV:1.3,2.3/rA:9FFFFFCC3C3H/rB:;;;;s1s2s3;s6;s4s5s7;s7;/rC:;;;;;;;;; 3.5888310 1.2200345 1.1037267 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= 1275 NPrTT= 6957 LenC2= 1192 LenP2D= 4583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 4.50D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 81 81 81 81 81 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -613.352449014435 -613.411467803029 -0.059018788593 -613.514180066197 -0.102712263168 -613.517174821252 -0.002994755054 -613.520357761298 -0.003182940047 -613.521037288153 -0.000679526855 -613.521041790596 -0.000004502442 -613.521042615497 -0.000000824901 -613.521022508513 0.000020106983 -613.521022545961 -0.000000037448 -613.521022546637 -0.000000000676 -613.521022566420 -0.000000019783 -613.521022567916 -0.000000001496 -613.521022567957 -0.000000000041 -613.521022567954 0.000000000003 -613.521022568 15 6.110111100671e+02 -2.246899074098e+03 6.267678849116e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6734414. IVT= 39856 IEndB= 39856 NGot= 402653184 MDV= 396821423 LenX= 396821423 LenY= 396814258 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= 3403 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= 9. Will process 10 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111 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= 402653008 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6695894. 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 5.33D-15 3.33D-09 XBig12= 8.08D+01 7.82D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 5.33D-15 3.33D-09 XBig12= 3.02D+01 1.65D+00. 27 vectors produced by pass 2 Test12= 5.33D-15 3.33D-09 XBig12= 1.29D-01 1.02D-01. 27 vectors produced by pass 3 Test12= 5.33D-15 3.33D-09 XBig12= 2.19D-04 3.73D-03. 27 vectors produced by pass 4 Test12= 5.33D-15 3.33D-09 XBig12= 8.32D-08 4.29D-05. 4 vectors produced by pass 5 Test12= 5.33D-15 3.33D-09 XBig12= 1.96D-11 1.11D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 3.33D-09 XBig12= 7.43D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 142 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 34.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 46.352 -3.441 34.825 -0.006 -0.009 23.453 86.307 -14.336 63.377 -0.025 -0.010 37.327 (Enter /mnt/data/applications/G09/g09/l716.exe) PT101.400S 2017-06-10T18:10:07.000+02:00 -24.35546 -24.35485 -24.32409 -24.31874 -24.31832 -10.18031 -10.13024 -9.98219 -1.22106 -1.20645 -1.16673 -1.13165 -1.12591 -0.79921 -0.67534 -0.60657 -0.56194 -0.55562 -0.53373 -0.52661 -0.49283 -0.47353 -0.42198 -0.41572 -0.40528 -0.40485 -0.39713 -0.37702 -0.37566 -0.36907 -0.35929 -0.29196 -0.10295 -0.01049 0.00056 0.02041 0.03867 0.06589 0.12045 0.16936 0.22828 0.24588 0.27028 0.28329 0.29075 0.30465 0.33514 0.35586 0.38038 0.41811 0.47194 0.68851 0.69843 0.71965 0.76021 0.77280 0.81860 0.84131 0.85416 0.88020 0.89036 0.93585 0.95403 0.96713 1.00892 1.07013 1.09817 1.12700 1.19274 1.72701 1.75658 1.83800 1.88469 2.11052 22.12962 22.32471 22.55866 52.85132 52.88249 52.89808 52.92986 53.02132 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 F F F F F C C C H -0.161655 -0.158400 -0.159237 -0.141556 -0.124512 0.405898 -0.374732 0.418800 0.295395 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 F F F F F C C C -0.161655 -0.158400 -0.159237 -0.141556 -0.124512 0.405898 -0.079337 0.418800 0.00000 5.77865365e-01 7.22651045e-01 -2.72176089e-03 4.63519758e+01 -3.44076214e+00 3.48245035e+01 -6.31123812e-03 -9.04305857e-03 2.34530075e+01 -12.5536 -5.9091 -0.0009 0.0009 0.0013 8.3460 11.1493 128.6211 134.6764 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.9293 128.6186 134.6720 303.4794 347.2955 364.5869 455.5663 511.4413 529.0033 583.3185 621.7145 759.9972 797.1333 886.9757 1003.8992 1009.6982 1174.3338 1221.9850 1324.7004 1730.5697 3215.0715 11.1395 16.1699 15.2160 16.2836 16.9520 10.3144 16.5985 10.6361 12.1560 3.4704 14.3148 1.5960 7.8582 5.9237 7.1668 10.5638 4.6740 4.1625 2.1865 9.9138 1.0926 0.0008 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