Gaussian 09 GINC-KIMIK2156 CBGUSER 000008302 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 150.02251919999998 0 1 AuxInfo=1/0/N:8,9,7,4,5,6,1,2,3/E:(5,6)(7,8,9)/CRV:1.3,2.3/rA:9FFFFFFCC3C3/rB:;;;;;s1s2s3;s4s7;s5s6s8;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11249.inp" -scrdir="/scratch/" chk=000008302.chk nprocshared=12 mem=21GB #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 000008302 1 2 3 4 5 6 7 8 9 19 19 19 19 19 19 12 12 12 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 1 1 1 1 1 1 0 0 0 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 8 7 7 7 8 9 9 8 9 1.3567 1.3574 1.3573 1.3536 1.3494 1.3499 1.4871 1.3364 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 4 4 7 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 2 3 8 3 8 8 7 9 9 6 8 8 106.7578 106.7425 113.663 106.7233 111.2895 111.2736 117.3598 117.5088 125.1314 119.53 120.8983 119.5717 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 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 4 9 4 9 4 9 5 6 5 6 0.004 -179.9822 120.5749 -59.4113 -120.5352 59.4786 0.0192 -179.9661 -179.9946 0.0201 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= 1485 NPrTT= 8190 LenC2= 1394 LenP2D= 5295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 3.00D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00937 0.01765 0.02930 0.02930 0.11029 0.11091 0.21928 0.24778 0.25000 0.25000 0.25000 0.25070 0.27273 0.37015 0.45310 0.53328 0.53490 0.54241 0.54997 0.55184 0.62298 RFO step: Lambda=-2.25392534D-06. 1 2 0.00063628 0.00000069 0.00000051 0.00000015 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 2.64569 2.67299 2.67298 2.62616 2.58032 2.58776 2.85460 2.55510 1.88116 1.88114 1.93146 1.85266 1.95658 1.95660 2.03124 2.09149 2.16045 1.96273 2.16503 2.15543 0.00034 -3.14130 2.10107 -1.04057 -2.10038 1.04116 -0.00002 3.14154 -3.14156 0.00000 -0.00060 0.00021 0.00021 -0.00014 -0.00010 -0.00004 -0.00036 0.00033 -0.00024 -0.00024 0.00046 -0.00017 0.00007 0.00007 0.00007 -0.00028 0.00022 0.00027 -0.00011 -0.00016 0.00000 0.00000 0.00006 0.00006 -0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00000 0.00001 0.00001 -0.00008 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00108 0.00062 0.00063 -0.00020 -0.00013 -0.00001 -0.00155 0.00051 -0.00063 -0.00063 0.00178 -0.00078 0.00006 0.00006 0.00020 -0.00106 0.00086 0.00094 -0.00034 -0.00060 -0.00001 0.00001 0.00045 0.00047 -0.00047 -0.00045 0.00000 0.00003 -0.00002 0.00001 -0.00108 0.00064 0.00065 -0.00020 -0.00012 -0.00001 -0.00163 0.00048 -0.00062 -0.00062 0.00176 -0.00076 0.00004 0.00004 0.00020 -0.00105 0.00085 0.00093 -0.00033 -0.00060 -0.00001 0.00001 0.00045 0.00047 -0.00047 -0.00045 0.00000 0.00003 -0.00002 0.00001 2.64461 2.67364 2.67364 2.62596 2.58021 2.58775 2.85297 2.55558 1.88054 1.88053 1.93322 1.85191 1.95663 1.95665 2.03144 2.09044 2.16131 1.96366 2.16470 2.15483 0.00033 -3.14129 2.10152 -1.04010 -2.10085 1.04071 -0.00002 3.14158 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000595 0.000211 0.001574 0.000636 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.968700e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 2 3 4 5 6 7 8 7 7 7 8 9 9 8 9 1.4 1.4145 1.4145 1.3897 1.3654 1.3694 1.5106 1.3521 -DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 1 1 1 2 2 3 4 4 7 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 2 3 8 3 8 8 7 9 9 6 8 8 107.7826 107.7817 110.6644 106.1499 112.104 112.1052 116.3816 119.8337 123.7847 112.4559 124.0471 123.4969 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 1 1 2 2 3 3 4 4 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 4 9 4 9 4 9 5 6 5 0.0195 -179.9833 120.3825 -59.6203 -120.3432 59.654 -0.0013 179.997 -179.9984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 150.02251919999998 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0.00013 0.00009 -0.00060 0.22080 -0.00025 0.00005 -0.00010 -0.04910 -0.04997 0.00495 0.00017 -0.65727 -0.00295 0.19901 -0.00700 -0.00066 -0.99408 0.00021 0.00021 0.84321 -0.00250 -0.00111 -0.00063 0.34252 0.00098 0.00015 0.00007 0.00018 0.00000 -0.00001 -0.00002 0.00000 0.03230 -0.00076 0.00000 0.00000 -0.00002 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 F 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 83 84 85 86 87 88 89 90 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 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.13100 0.86122 1.03321 0.89834 1.23494 1.28120 1.41389 0.37849 0.39755 0.49248 1.13099 0.86125 1.03155 0.89951 1.41005 1.30761 1.21529 0.48810 0.42089 0.36625 1.13099 0.86125 1.03155 0.89948 1.41005 1.30804 1.21493 0.48808 0.42112 0.36597 1.13098 0.86130 1.02969 0.91490 1.43023 1.08567 1.40904 0.47543 0.30520 0.48765 1.13102 0.86124 1.03458 0.90945 1.16720 1.34462 1.40258 0.33732 0.44796 0.48521 1.13101 0.86125 1.03451 0.90561 1.41512 1.09529 1.40684 0.48712 0.29830 0.48352 1.17464 0.81401 0.82853 0.20036 0.88440 0.75868 0.73552 0.10769 0.08044 0.07207 1.17417 0.81433 0.76682 0.25960 0.92385 0.70838 0.96788 0.07235 0.01586 0.22880 1.17436 0.81426 0.78623 0.15244 0.80883 0.72544 0.93889 0.05433 0.03623 0.16552 1.1637 0.0685 0.0001 1.1657 -49.8075 -50.7922 -46.7430 0.7497 -0.0004 -0.0001 -0.6932 -1.6780 2.3712 0.7497 -0.0004 -0.0001 1.6288 2.0386 0.0050 0.1845 2.0859 0.0009 3.5638 -1.8395 -0.0030 -0.0006 -651.5565 -293.0681 -104.2127 0.1277 0.0020 -1.2919 -0.0005 -0.0049 -0.0006 -157.2627 -122.2442 -64.6933 -0.0002 0.0016 2.6265 0 0 0 0 0 0 0 0 0 150.02251919999998 AuxInfo=1/0/N:8,9,7,4,5,6,1,2,3/E:(5,6)(7,8,9)/CRV:1.3,2.3/rA:9FFFFFFCC3C3/rB:;;;;;s1s2s3;s4s7;s5s6s8;/rC:;;;;;;;;; 0.000000 2.273872 0.000000 2.273854 2.261540 0.000000 2.622968 3.463426 3.463157 0.000000 4.789997 4.336291 4.336470 2.808914 0.000000 4.316177 3.063491 3.064027 3.653249 2.273346 0.000000 1.400038 1.414488 1.414482 2.465514 3.799809 2.950036 0.000000 2.394709 2.427073 2.427086 1.389703 2.399986 2.397309 1.510587 0.000000 3.677157 3.049778 3.050043 2.372554 1.365448 1.369383 2.526178 1.352101 0.000000 2.3184735 1.2177576 0.9431906 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= 89 89 89 89 89 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= 1485 NPrTT= 8190 LenC2= 1381 LenP2D= 5220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 3.40D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 89 89 89 89 89 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -712.525180808078 -712.513289654054 0.011891154024 -712.635619703364 -0.122330049309 -712.636900779415 -0.001281076051 -712.642282694734 -0.005381915319 -712.642755802718 -0.000473107984 -712.642792486429 -0.000036683711 -712.642792809154 -0.000000322726 -712.642779344403 0.000013464751 -712.642779408682 -0.000000064278 -712.642779403427 0.000000005255 -712.642779422361 -0.000000018934 -712.642779422718 -0.000000000357 -712.642779422756 -0.000000000038 -712.642779422757 0.000000000000 -712.642779422758 -0.000000000001 -712.642779423 16 7.104482995819e+02 -2.705557432316e+03 7.757184367862e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9342020. IVT= 44488 IEndB= 44488 NGot= 2818572288 MDV= 2810141241 LenX= 2810141241 LenY= 2810132700 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.57848660e-01 2.69445949e-02 2.00321450e-05 1 2 3 4 5 6 7 8 9 9 9 9 9 9 9 6 6 6 -0.021760172 -0.034232637 0.000056419 -0.005441138 0.029066982 0.040342407 -0.005465232 0.029122620 -0.040457053 -0.003187232 -0.033612614 -0.000008067 0.017253659 0.006898741 0.000000367 0.015303036 0.018087251 -0.000016188 0.017138559 -0.010431995 0.000024212 0.000799366 -0.001036772 0.000044753 -0.014640846 -0.003861577 0.000013150 0.040457053 0.018601349 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -712.654942327255 -712.654952245564 -0.000009918309 -712.654952591693 -0.000000346129 -712.654959148867 -0.000006557174 -712.654959650914 -0.000000502047 -712.654959657160 -0.000000006246 -712.654959657784 -0.000000000624 -712.654959657979 -0.000000000195 -712.654959657989 -0.000000000010 -712.654959657994 -0.000000000005 -712.654959658 10 7.097931430056e+02 -2.680344706129e+03 7.635997066624e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9342020. IVT= 44488 IEndB= 44488 NGot= 2818572288 MDV= 2810141241 LenX= 2810141241 LenY= 2810132700 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= 4095 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 83 84 85 86 87 88 89 90 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 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 V V V V -24.367109 -24.366103 -24.344121 -24.341868 -24.335730 -24.335725 -10.199575 -10.137237 -10.068597 -1.232476 -1.226268 -1.181519 -1.173793 -1.150675 -1.144088 -0.807207 -0.699477 -0.616366 -0.583226 -0.575083 -0.553277 -0.545103 -0.525099 -0.507148 -0.439538 -0.437255 -0.425802 -0.422280 -0.420397 -0.415320 -0.411115 -0.392062 -0.390854 -0.375470 -0.373424 -0.285000 -0.109175 -0.076330 -0.016717 0.011760 0.035823 0.052913 0.088304 0.179494 0.209188 0.215236 0.249310 0.289816 0.291205 0.291297 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-0.03323 0.00001 -0.00003 0.00000 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 F 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 83 84 85 86 87 88 89 90 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 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.13105 0.86119 1.03533 0.90854 1.24702 1.24984 1.40845 0.39773 0.39878 0.49586 1.13105 0.86121 1.03403 0.91117 1.40669 1.29713 1.19896 0.49448 0.43067 0.38399 1.13105 0.86121 1.03403 0.91116 1.40667 1.29741 1.19869 0.49446 0.43083 0.38384 1.13103 0.86126 1.03242 0.92052 1.43043 1.06226 1.41193 0.47861 0.31619 0.49148 1.13104 0.86123 1.03541 0.91131 1.13520 1.37267 1.39923 0.33081 0.46172 0.48730 1.13104 0.86123 1.03610 0.90781 1.41972 1.08388 1.40337 0.48901 0.30253 0.48587 1.17484 0.81399 0.82283 0.27328 0.85577 0.73258 0.71099 0.10406 0.07713 0.07175 1.17423 0.81440 0.76143 0.28805 0.90497 0.69569 0.96376 0.05036 0.01236 0.23408 1.17446 0.81425 0.78956 0.18071 0.79838 0.71489 0.92218 0.04945 0.03588 0.16853 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 F F F F F F C C C -0.133790 -0.149384 -0.149380 -0.136130 -0.125919 -0.120563 0.362783 0.100669 0.351713 0.00000 4.62893956e-01 -1.71117458e-02 3.36159858e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1766 -0.0435 0.0001 1.1774 -50.4197 -51.0575 -47.0125 0.5620 -0.0002 0.0007 -0.9231 -1.5609 2.4840 0.5620 -0.0002 0.0007 0.8982 2.0801 0.0040 0.5659 1.2858 0.0003 3.7612 -1.8446 -0.0016 0.0002 -678.3131 -308.5261 -110.0083 -4.9500 -0.0034 -5.2480 0.0177 -0.0069 0.0171 -164.3796 -127.4491 -68.3454 0.0076 0.0012 1.3097 0 -712.6549597 4.273E-9 3.621E-4 -0.6863016,-1.1605167,1.8468183,0.4177995,-0.0001662,0.0005441 C01 [X(C3F6)] 0.462894 -0.0171117 0.0000336 @ 0.000215500 0.000624086 -0.000000337 -0.000123015 0.000166228 0.000118339 -0.000123445 0.000168690 -0.000122245 0.000120218 0.000141727 0.000000604 -0.000153794 -0.000100578 0.000000424 -0.000161113 -0.000041173 0.000000822 0.000277708 -0.001284121 0.000004548 -0.000770793 0.000203150 -0.000000907 0.000718734 0.000121991 -0.000001249 150.02251919999998 AuxInfo=1/0/N:8,9,7,4,5,6,1,2,3/E:(5,6)(7,8,9)/CRV:1.3,2.3/rA:9FFFFFFCC3C3/rB:;;;;;s1s2s3;s4s7;s5s6s8;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000008302 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C3F6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.02251919999998 0 1 AuxInfo=1/0/N:8,9,7,4,5,6,1,2,3/E:(5,6)(7,8,9)/CRV:1.3,2.3/rA:9FFFFFFCC3C3/rB:;;;;;s1s2s3;s4s7;s5s6s8;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6687.inp" -scrdir="/scratch/" chk=000008302-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000008302 1 2 3 4 5 6 7 8 9 19 19 19 19 19 19 12 12 12 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 1 1 1 1 1 1 0 0 0 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| 0.001261 0.000357 0.002548 0.001069 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -3.146751e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 494.2969058472 90 216 90 36 36 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 0 150.02251919999998 AuxInfo=1/0/N:8,9,7,4,5,6,1,2,3/E:(5,6)(7,8,9)/CRV:1.3,2.3/rA:9FFFFFFCC3C3/rB:;;;;;s1s2s3;s4s7;s5s6s8;/rC:;;;;;;;;; 0.000000 2.273872 0.000000 2.273854 2.261540 0.000000 2.622969 3.463426 3.463157 0.000000 4.789997 4.336291 4.336469 2.808915 0.000000 4.316177 3.063491 3.064026 3.653249 2.273345 0.000000 1.400039 1.414488 1.414482 2.465514 3.799808 2.950036 0.000000 2.394710 2.427073 2.427086 1.389703 2.399986 2.397309 1.510587 0.000000 3.677158 3.049778 3.050042 2.372555 1.365448 1.369383 2.526177 1.352101 0.000000 C3F6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 150.02251919999998 AuxInfo=1/0/N:8,9,7,4,5,6,1,2,3/E:(5,6)(7,8,9)/CRV:1.3,2.3/rA:9FFFFFFCC3C3/rB:;;;;;s1s2s3;s4s7;s5s6s8;/rC:;;;;;;;;; 2.3184737 1.2177576 0.9431906 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= 1485 NPrTT= 8190 LenC2= 1381 LenP2D= 5220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 3.40D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 89 89 89 89 89 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -712.520714411766 -712.485754134420 0.034960277346 -712.648723395255 -0.162969260834 -712.650719433615 -0.001996038361 -712.654481970152 -0.003762536537 -712.654899666985 -0.000417696833 -712.654952564402 -0.000052897417 -712.654953181906 -0.000000617504 -712.654964400518 -0.000011218612 -712.654964428065 -0.000000027547 -712.654964468070 -0.000000040005 -712.654964484946 -0.000000016876 -712.654964485970 -0.000000001024 -712.654964486324 -0.000000000354 -712.654964486343 -0.000000000019 -712.654964486340 0.000000000003 -712.654964486 16 7.097931452376e+02 -2.680344741971e+03 7.635997264003e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9342164. IVT= 44632 IEndB= 44632 NGot= 2818572288 MDV= 2810141097 LenX= 2810141097 LenY= 2810132556 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= 4095 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= 2818572104 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9302731. 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= 4095 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= 6.48D-15 3.33D-09 XBig12= 8.33D+01 7.87D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 6.48D-15 3.33D-09 XBig12= 4.04D+01 2.31D+00. 27 vectors produced by pass 2 Test12= 6.48D-15 3.33D-09 XBig12= 2.59D-01 1.42D-01. 27 vectors produced by pass 3 Test12= 6.48D-15 3.33D-09 XBig12= 8.16D-04 6.38D-03. 27 vectors produced by pass 4 Test12= 6.48D-15 3.33D-09 XBig12= 4.16D-07 1.48D-04. 8 vectors produced by pass 5 Test12= 6.48D-15 3.33D-09 XBig12= 1.50D-10 2.29D-06. 3 vectors produced by pass 6 Test12= 6.48D-15 3.33D-09 XBig12= 2.49D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 146 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 36.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 45.831 -4.500 38.689 0.000 -0.003 23.571 85.513 -19.160 76.597 0.002 -0.007 37.772 (Enter /mnt/data/applications/G09/g09/l716.exe) PT114.200S 2017-04-16T01:43:41.000+02:00 -24.36711 -24.36610 -24.34412 -24.34187 -24.33573 -24.33572 -10.19957 -10.13724 -10.06860 -1.23248 -1.22627 -1.18152 -1.17379 -1.15067 -1.14409 -0.80721 -0.69948 -0.61637 -0.58323 -0.57508 -0.55328 -0.54510 -0.52510 -0.50715 -0.43954 -0.43725 -0.42580 -0.42228 -0.42040 -0.41532 -0.41112 -0.39206 -0.39085 -0.37547 -0.37342 -0.28500 -0.10918 -0.07633 -0.01672 0.01176 0.03582 0.05291 0.08830 0.17950 0.20918 0.21524 0.24931 0.28982 0.29120 0.29129 0.31966 0.34852 0.38311 0.41215 0.43945 0.66520 0.67486 0.70050 0.75307 0.76280 0.76418 0.78281 0.80150 0.84271 0.84962 0.92489 0.92677 0.95325 0.97832 0.98572 1.02038 1.03548 1.08626 1.11364 1.13292 1.72659 1.75131 1.78302 1.86322 1.88619 2.12531 22.09738 22.32261 22.49957 52.84271 52.86430 52.86912 52.91161 52.92143 53.01515 1-A. 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