Gaussian 09 GINC-KIMIK2033 CBGUSER 000298212 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 281.10922239999985 0 1 AuxInfo=1/0/N:11,10,16,15,14,12,19,18,17,13,4,3,2,1,7,6,5,9,8/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22FFFFFFFNNC3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;;s10;s1s10;s8s12;s2s11;s3s10;s4s11;s5s13s14;s6s15;s7s16s18;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25685.inp" -scrdir="/scratch/" chk=000298212.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000298212 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 19 19 19 19 19 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 1 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 6 7 8 8 8 9 9 10 10 10 11 11 12 13 14 15 16 18 12 14 15 16 17 18 19 9 13 20 21 22 11 12 15 14 16 13 17 17 18 19 19 1.3333 1.328 1.3284 1.3274 1.3317 1.3267 1.3276 1.4263 1.4228 1.038 1.0252 1.0294 1.4248 1.4245 1.4351 1.4284 1.4319 1.3973 1.4369 1.3789 1.3785 1.3791 1.4264 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|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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 9 9 13 8 8 21 11 11 12 10 10 14 1 1 10 8 8 12 2 2 11 3 3 10 4 4 11 5 5 13 6 6 15 7 7 16 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 20 20 21 22 22 12 15 15 14 16 16 10 13 13 12 17 17 11 17 17 10 18 18 11 19 19 13 14 14 15 19 19 16 18 18 120.2936 106.9553 114.0615 113.6323 108.1348 107.0359 118.7172 118.2462 123.0344 117.3773 118.8024 123.8202 116.9169 118.7329 124.3499 121.9774 122.1593 115.4386 118.966 118.7853 122.248 118.7818 119.4128 121.8054 118.99 119.3222 121.6879 119.945 118.2019 121.8482 121.0287 119.1748 119.7964 121.0836 119.2546 119.6618 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|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|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 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 13 13 20 20 9 9 20 20 12 12 15 15 11 11 15 15 11 11 12 12 10 10 16 16 10 10 14 14 1 1 10 10 8 8 12 12 2 2 11 11 3 3 10 10 4 4 11 11 6 6 15 15 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 22 21 22 12 17 12 17 14 16 14 16 1 13 1 13 3 18 3 18 2 17 2 17 4 19 4 19 8 17 8 17 5 14 5 14 5 13 5 13 6 19 6 19 7 18 7 18 7 16 7 16 21.0788 -97.5946 -111.1245 130.2021 -140.5765 47.2456 -11.4718 176.3503 0.659 -179.4686 -179.8737 -0.0013 178.4828 -1.7008 -0.9574 178.8589 179.9589 0.0034 -0.5984 179.4461 -179.9794 0.3238 0.1551 -179.5416 179.9942 0.0014 -0.1421 179.8651 8.7439 -178.5863 -171.0693 1.6005 -7.063 172.1191 -179.7181 -0.536 -0.8936 179.9107 178.8037 -0.3921 0.013 -179.9607 179.9683 -0.0054 0.0063 -179.9962 179.9992 -0.0034 0.0287 -179.9688 -179.9971 0.0054 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|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|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|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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 121 132 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 22 22 22 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= 7260 NPrTT= 39189 LenC2= 6292 LenP2D= 21280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.34D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00759 0.01096 0.01640 0.01702 0.01711 0.01724 0.01848 0.01897 0.01902 0.01948 0.01990 0.02004 0.02038 0.02049 0.02104 0.02114 0.02206 0.03546 0.15622 0.15850 0.16635 0.20449 0.23714 0.24891 0.24996 0.25000 0.25000 0.25001 0.25001 0.25014 0.25023 0.25077 0.25184 0.25855 0.27824 0.29412 0.35833 0.38583 0.39257 0.39621 0.41022 0.41548 0.42002 0.42363 0.42924 0.43416 0.43661 0.45497 0.47427 0.47717 0.49645 0.50394 0.52376 0.59091 0.59708 0.59959 0.60113 0.60142 0.60749 RFO step: Lambda=-1.60718298D-07. 1 2 3 0.00169546 0.00000231 0.00000000 0.00002310 0.00002304 0.00002304 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.66554 2.63222 2.63183 2.62939 2.64903 2.62157 2.62308 2.66458 2.62514 1.92775 1.93877 1.93902 2.75967 2.68026 2.70944 2.69822 2.70243 2.66910 2.70872 2.62921 2.62832 2.63018 2.68777 2.22040 2.01354 2.04923 1.97709 1.97724 1.97374 2.06019 2.05704 2.16596 2.04547 2.07419 2.16353 2.09804 2.00440 2.18074 2.08417 2.18533 2.01369 2.10029 2.04765 2.13525 2.10358 2.05809 2.12151 2.10511 2.05873 2.11934 2.09333 2.05881 2.13104 2.10376 2.07731 2.10211 2.10911 2.08189 2.09219 1.13788 -1.14039 -2.00761 1.99731 3.13416 -0.00844 -0.00347 3.13712 -0.00116 3.14146 3.14117 0.00061 -3.14116 0.00119 -0.00036 -3.14119 -3.14130 -0.00037 0.00108 -3.14118 -3.14095 0.00025 -0.00045 3.14075 3.14119 -0.00051 0.00070 -3.14100 -0.00041 -3.14108 3.14046 -0.00022 -0.00102 -3.14140 3.13960 -0.00078 0.00158 -3.14121 -3.13963 0.00077 -0.00042 3.14096 -3.14137 0.00002 -0.00033 -3.14154 3.14136 0.00015 0.00027 3.14149 -3.14111 0.00010 0.00002 -0.00001 -0.00001 0.00000 -0.00008 -0.00003 -0.00004 -0.00006 0.00010 0.00003 -0.00003 -0.00004 -0.00001 0.00004 0.00000 0.00001 -0.00001 -0.00004 -0.00002 0.00001 0.00003 0.00003 0.00000 -0.00010 0.00008 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00007 -0.00011 0.00004 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00005 -0.00004 -0.00003 -0.00010 -0.00018 -0.00018 -0.00028 0.00013 0.00005 -0.00007 -0.00013 0.00013 0.00003 -0.00010 0.00004 -0.00010 -0.00015 0.00005 -0.00004 0.00007 0.00006 -0.00003 -0.00050 0.00026 -0.00017 0.00054 0.00055 0.00056 -0.00008 -0.00002 0.00010 0.00001 -0.00005 0.00004 -0.00014 0.00008 0.00007 0.00039 -0.00039 -0.00001 -0.00005 0.00009 -0.00004 0.00002 -0.00009 0.00007 -0.00004 -0.00005 0.00009 -0.00016 0.00012 0.00003 -0.00004 0.00008 -0.00004 -0.00005 0.00009 -0.00004 0.00002 -0.00181 0.00202 0.00019 0.00446 0.00503 0.00245 0.00302 0.00066 0.00041 0.00027 0.00002 -0.00025 -0.00046 0.00017 -0.00005 -0.00011 0.00001 -0.00053 -0.00041 -0.00064 -0.00022 -0.00038 0.00005 -0.00004 0.00000 -0.00031 -0.00028 0.00011 -0.00040 0.00032 -0.00020 0.00063 0.00013 0.00118 0.00068 -0.00055 -0.00007 -0.00097 -0.00048 0.00003 0.00008 -0.00008 -0.00004 0.00001 0.00001 -0.00003 -0.00003 0.00010 0.00009 0.00005 0.00005 -0.00003 0.00000 0.00001 0.00002 -0.00010 0.00003 0.00003 -0.00009 0.00021 0.00006 -0.00007 -0.00008 -0.00009 0.00009 0.00002 0.00003 0.00002 -0.00005 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00016 0.00015 0.00000 -0.00010 -0.00004 0.00018 -0.00002 0.00004 -0.00003 0.00008 0.00003 -0.00011 0.00006 0.00002 -0.00008 -0.00003 -0.00010 0.00013 0.00000 0.00003 -0.00003 0.00007 -0.00002 -0.00005 0.00005 -0.00001 -0.00005 0.00005 0.00004 -0.00008 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00109 0.00095 0.00006 -0.00008 -0.00110 -0.00143 -0.00005 -0.00038 -0.00009 -0.00008 0.00003 0.00005 0.00008 0.00011 -0.00006 -0.00003 -0.00006 -0.00004 0.00008 0.00009 0.00005 -0.00003 0.00003 -0.00005 -0.00001 -0.00002 0.00001 0.00000 -0.00026 0.00003 -0.00029 0.00001 0.00029 0.00018 -0.00003 -0.00014 -0.00003 0.00007 0.00005 0.00015 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00003 0.00014 -0.00004 -0.00003 -0.00001 -0.00021 -0.00014 -0.00015 -0.00037 0.00034 0.00011 -0.00014 -0.00021 0.00004 0.00012 -0.00007 0.00008 -0.00008 -0.00020 0.00007 -0.00002 0.00010 0.00009 -0.00002 -0.00052 0.00056 -0.00003 0.00044 0.00052 0.00074 -0.00009 0.00002 0.00007 0.00010 -0.00003 -0.00007 -0.00009 0.00010 -0.00001 0.00037 -0.00049 0.00013 -0.00005 0.00012 -0.00007 0.00009 -0.00011 0.00002 0.00002 -0.00006 0.00004 -0.00011 0.00016 -0.00005 -0.00004 0.00007 -0.00003 -0.00004 0.00006 -0.00002 0.00111 -0.00085 0.00207 0.00011 0.00337 0.00361 0.00239 0.00263 0.00057 0.00033 0.00030 0.00007 -0.00018 -0.00036 0.00011 -0.00007 -0.00017 -0.00004 -0.00045 -0.00032 -0.00059 -0.00025 -0.00035 0.00000 -0.00005 -0.00003 -0.00030 -0.00028 -0.00015 -0.00037 0.00002 -0.00020 0.00091 0.00031 0.00114 0.00054 -0.00058 0.00001 -0.00092 -0.00033 0.00006 0.00010 -0.00007 -0.00004 0.00000 -0.00002 -0.00002 -0.00005 0.00009 0.00011 0.00005 0.00008 2.66568 2.63218 2.63180 2.62938 2.64882 2.62143 2.62293 2.66422 2.62548 1.92785 1.93863 1.93880 2.75971 2.68039 2.70937 2.69830 2.70234 2.66890 2.70879 2.62919 2.62841 2.63027 2.68775 2.21988 2.01410 2.04920 1.97752 1.97776 1.97448 2.06010 2.05705 2.16603 2.04556 2.07416 2.16346 2.09796 2.00450 2.18072 2.08453 2.18484 2.01381 2.10024 2.04776 2.13518 2.10367 2.05799 2.12153 2.10513 2.05867 2.11939 2.09322 2.05897 2.13099 2.10372 2.07738 2.10208 2.10906 2.08196 2.09217 1.13899 -1.14125 -2.00554 1.99741 3.13753 -0.00483 -0.00108 3.13974 -0.00060 -3.14139 3.14147 0.00067 -3.14134 0.00083 -0.00025 -3.14126 -3.14147 -0.00041 0.00062 -3.14150 -3.14154 0.00000 -0.00079 3.14075 3.14113 -0.00054 0.00040 -3.14127 -0.00056 -3.14145 3.14048 -0.00041 -0.00011 -3.14109 3.14074 -0.00024 0.00099 -3.14120 -3.14056 0.00044 -0.00036 3.14106 -3.14144 -0.00002 -0.00033 -3.14156 3.14134 0.00011 0.00036 -3.14159 -3.14106 0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000026 0.007717 0.001695 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.519716e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 6 7 8 8 8 9 9 10 10 10 11 11 12 13 14 15 16 18 12 14 15 16 17 18 19 9 13 20 21 22 11 12 15 14 16 13 17 17 18 19 19 1.4105 1.3929 1.3927 1.3914 1.4018 1.3873 1.3881 1.41 1.3892 1.0201 1.026 1.0261 1.4604 1.4183 1.4338 1.4278 1.4301 1.4124 1.4334 1.3913 1.3908 1.3918 1.4223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 9 9 13 8 8 21 11 11 12 10 10 14 1 1 10 8 8 12 2 2 11 3 3 10 4 4 11 5 5 13 6 6 15 7 7 16 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 20 20 21 22 22 12 15 15 14 16 16 10 13 13 12 17 17 11 17 17 10 18 18 11 19 19 13 14 14 15 19 19 16 18 18 127.2198 115.3675 117.4123 113.2788 113.2876 113.087 118.04 117.8596 124.1004 117.1966 118.8422 123.9612 120.2089 114.8439 124.9472 119.4141 125.21 115.3758 120.3378 117.3215 122.3407 120.5265 117.9201 121.5535 120.614 117.9566 121.4294 119.9391 117.9612 122.0996 120.5366 119.0214 120.442 120.843 119.2836 119.8734 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 13 13 20 20 9 9 20 20 12 12 15 15 11 11 15 15 11 11 12 12 10 10 16 16 10 10 14 14 1 1 10 10 8 8 12 12 2 2 11 11 3 3 10 10 4 4 11 11 6 6 15 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 21 22 21 22 12 17 12 17 14 16 14 16 1 13 1 13 3 18 3 18 2 17 2 17 4 19 4 19 8 17 8 17 5 14 5 14 5 13 5 13 6 19 6 19 7 18 7 18 7 16 7 65.1956 -65.3397 -115.0276 114.4372 179.5743 -0.4836 -0.1986 179.7435 -0.0667 -180.0075 179.9756 0.0348 -179.9754 0.0682 -0.0205 -179.9769 -179.9833 -0.0213 0.0618 -179.9763 -179.9632 0.0142 -0.0257 179.9517 179.9767 -0.0293 0.0402 -179.9658 -0.0232 -179.9709 179.9353 -0.0124 -0.0586 -179.9889 179.8856 -0.0447 0.0902 -179.9781 -179.8878 0.0438 -0.0241 179.9639 -179.987 0.001 -0.019 -179.997 179.9868 0.0088 0.0156 -180.006 -179.9725 -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 = 0.0|-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 = 0.0|-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 = 0.0|-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 = 0.0|-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 = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.10922239999985 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1.13094 0.86132 1.02814 0.90819 1.17101 1.36854 1.40059 0.33262 0.43838 0.48434 1.15931 0.83100 0.83375 0.78610 0.88321 0.97690 1.17828 0.10553 0.15495 0.45416 1.15947 0.83094 0.85839 0.77827 0.92468 1.14682 0.95218 0.24816 0.41925 0.19645 1.17419 0.81389 0.74293 0.46401 0.90583 0.91381 0.84272 -0.04473 -0.24153 0.24996 1.17418 0.81392 0.74117 0.46102 0.90092 0.91257 0.85291 -0.04231 -0.24418 0.25129 1.17424 0.81389 0.76561 0.27979 0.95798 0.70061 0.91110 0.08830 0.04062 0.18851 1.17427 0.81403 0.75362 0.36138 0.87135 0.89684 0.84629 -0.02866 0.04717 0.23491 1.17426 0.81392 0.77040 0.25622 0.96480 0.71351 0.89513 0.11703 0.04749 0.19396 1.17425 0.81395 0.76867 0.26103 0.96048 0.71397 0.89844 0.09267 0.04355 0.19452 1.17426 0.81394 0.76988 0.25634 0.96128 0.71545 0.89475 0.08054 0.04369 0.19120 1.17425 0.81397 0.76761 0.27973 0.78535 0.88109 0.90602 0.08456 0.01712 0.20219 1.17424 0.81404 0.76748 0.28324 0.79186 0.88618 0.90385 0.06106 0.06596 0.20748 1.17423 0.81406 0.76644 0.28318 0.77213 0.90245 0.90989 0.04711 0.08252 0.20907 0.48914 0.18843 0.50391 0.20552 0.50153 0.19330 2.7046 0.2649 -0.6163 2.7866 -106.5481 -116.4982 -100.2825 -1.0726 -1.9386 1.8604 1.2282 -8.7220 7.4938 -1.0726 -1.9386 1.8604 15.6721 -7.7656 -2.6751 -5.9211 -24.3606 -0.9476 -14.2525 -8.8827 1.0265 4.0085 -3998.1598 -1695.8679 -112.1694 -223.9350 38.4324 -40.9303 68.2945 2.7782 52.6803 -989.2476 -644.4982 -281.5921 51.3847 10.8066 -36.9092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.10922239999985 AuxInfo=1/0/N:11,10,16,15,14,12,19,18,17,13,4,3,2,1,7,6,5,9,8/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22FFFFFFFNNC3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;;s10;s1s10;s8s12;s2s11;s3s10;s4s11;s5s13s14;s6s15;s7s16s18;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.580189 0.000000 2.637672 6.176108 0.000000 6.190167 2.642258 5.602288 0.000000 4.832385 2.687912 6.528597 5.152842 0.000000 5.189877 6.509006 2.748055 4.806146 7.849633 0.000000 6.523029 5.198125 4.809672 2.756032 7.333786 2.774278 0.000000 2.688217 4.884094 5.158227 6.589491 2.935045 7.349080 7.903273 0.000000 4.086069 5.295077 6.564068 7.389597 2.809064 8.684124 9.014877 1.410037 0.000000 2.452460 3.753516 2.454353 3.770573 4.243549 3.733617 4.249622 3.752456 5.010005 0.000000 3.769800 2.447050 3.765191 2.451069 3.726306 4.233095 3.733052 4.304761 5.309934 1.460354 0.000000 1.410545 4.171572 2.936470 4.918813 3.701739 4.931670 5.667153 2.419083 3.762439 1.418335 2.468130 0.000000 2.378803 3.715967 4.348637 5.215596 2.454651 6.219579 6.549449 1.389162 2.507507 2.510316 2.916850 1.412428 0.000000 4.189366 1.392913 4.918929 2.936308 2.393695 5.659973 4.940351 3.767715 4.457878 2.465232 1.427838 2.779742 2.471821 0.000000 2.932068 4.924717 1.392704 4.211066 5.676342 2.412402 3.698718 4.936749 6.275983 1.433773 2.478960 2.519445 3.832411 3.766178 0.000000 4.940251 2.930316 4.212175 1.391413 4.916176 3.692219 2.417632 5.733606 6.725670 2.488492 1.430063 3.769330 4.346452 2.522923 2.820264 0.000000 3.673165 2.378019 5.146346 4.327359 1.401806 6.478447 6.183301 2.506103 3.068911 2.842256 2.469805 2.405168 1.433392 1.391318 4.275546 3.795275 0.000000 4.322380 5.151589 2.384967 3.693212 6.479491 1.387275 2.425092 6.188593 7.473095 2.465201 2.845996 3.782934 4.975500 4.272703 1.390845 2.435609 5.120780 0.000000 5.166456 4.321443 3.697767 2.385165 6.162624 2.421149 1.388075 6.530070 7.672107 2.861769 2.461315 4.279101 5.188624 3.787991 2.441719 1.391834 4.930835 1.422307 0.000000 2.268865 5.753555 4.897101 7.222700 3.950668 7.332661 8.237121 1.020119 2.064301 3.990989 4.831178 2.573067 2.067671 4.539470 4.958017 6.229656 3.394620 6.299409 6.849200 0.000000 4.627922 5.198051 7.010051 7.409655 2.660252 9.011436 9.176724 2.045535 1.025953 5.325561 5.473706 4.178596 2.879281 4.507684 6.632090 6.850872 3.157936 7.767333 7.866798 2.747138 0.000000 4.621199 5.206425 7.003991 7.413592 2.676575 9.007316 9.176678 2.045737 1.026084 5.323695 5.475217 4.175520 2.880300 4.513098 6.628266 6.852506 3.165110 7.764443 7.866298 2.744366 1.712023 0.000000 0.5694630 0.2704246 0.1835509 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= 188 188 188 188 188 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 7260 NPrTT= 39189 LenC2= 6266 LenP2D= 21110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.26D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1189.81943981116 -1189.83088678249 -0.011446971328 -1189.90559902808 -0.074712245586 -1189.90742753294 -0.001828504860 -1189.91909394997 -0.011666417037 -1189.91979233887 -0.000698388900 -1189.91990502284 -0.000112683965 -1189.91990716943 -0.000002146594 -1189.91990954145 -0.000002372019 -1189.91991019887 -0.000000657420 -1189.91991047596 -0.000000277090 -1189.91991036377 0.000000112188 -1189.91991053331 -0.000000169536 -1189.91991053810 -0.000000004789 -1189.91991053813 -0.000000000032 -1189.91991053815 -0.000000000021 -1189.91991053818 -0.000000000029 -1189.91991054 17 1.186168634532e+03 -5.827506993943e+03 1.941828738220e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329253. IVT= 136194 IEndB= 136194 NGot= 939524096 MDV= 753017432 LenX= 753017432 LenY= 752978575 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06408868e+00 1.04219568e-01 -2.42471261e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 9 9 9 9 9 9 9 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 0.011852245 0.058426178 -0.003580201 0.003719013 -0.055307189 0.003778572 -0.005449177 0.054073693 -0.003454476 -0.007602680 -0.054539527 0.003456058 0.047049992 -0.028666203 0.005087028 -0.044060957 0.026891451 -0.002440671 -0.045801735 -0.022979867 0.000740498 -0.018912273 0.017116519 -0.013703851 0.016686090 -0.017066442 0.006886262 -0.001137961 0.006511295 -0.001094035 -0.001560965 -0.006570940 0.000873109 -0.011256600 -0.043414056 0.002842552 0.009250963 -0.002274802 0.008982926 -0.013853941 0.041215769 -0.004436385 0.014125449 -0.040106741 0.002439813 0.017745524 0.039249053 -0.002215003 -0.032004735 0.034111914 -0.004092154 0.032618677 -0.031004233 0.002531370 0.034137793 0.028107151 -0.001308111 -0.005729660 -0.008514333 0.007182105 -0.004271202 0.002036157 -0.009168316 0.004456141 0.002705156 0.000692912 0.058426178 0.023622341 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1189.94975346362 -1189.94992146407 -0.000168000449 -1189.94992270891 -0.000001244844 -1189.94995502580 -0.000032316890 -1189.94995478301 0.000000242796 -1189.94995558073 -0.000000797725 -1189.94995560647 -0.000000025735 -1189.94995563709 -0.000000030622 -1189.94995563736 -0.000000000272 -1189.94995563745 -0.000000000095 -1189.94995563745 0.000000000005 -1189.94995563747 -0.000000000025 -1189.94995564 12 1.184884774204e+03 -5.776018087472e+03 1.917056543414e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329253. IVT= 136194 IEndB= 136194 NGot= 939524096 MDV= 753017432 LenX= 753017432 LenY= 752978575 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 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 V V V V V V V V V V V 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 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 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13099 0.86131 1.02700 0.91924 1.42318 1.08967 1.40111 0.48818 0.33813 0.49954 1.13100 0.86127 1.03068 0.91468 1.43784 1.07757 1.39674 0.47961 0.32266 0.49267 1.13100 0.86128 1.03065 0.91427 1.43674 1.07731 1.39794 0.47989 0.32249 0.49239 1.13101 0.86127 1.03112 0.91323 1.43517 1.07991 1.39674 0.47882 0.32237 0.49151 1.13099 0.86130 1.02758 0.91904 1.19113 1.32002 1.40245 0.38201 0.43465 0.50059 1.13101 0.86127 1.03114 0.91691 1.17194 1.33764 1.40094 0.36260 0.43657 0.49310 1.13101 0.86127 1.03104 0.91658 1.14733 1.36124 1.40205 0.35277 0.44709 0.49296 1.15903 0.83136 0.81032 0.72403 0.87644 0.98637 1.24658 0.10776 0.19274 0.48146 1.15930 0.83121 0.84114 0.74797 0.90923 1.16799 0.98208 0.26770 0.40718 0.19395 1.17423 0.81390 0.74332 0.46795 0.90802 0.89741 0.84058 -0.10796 -0.29463 0.24624 1.17420 0.81395 0.73980 0.46898 0.89831 0.89339 0.86170 -0.05694 -0.27406 0.25605 1.17431 0.81393 0.75828 0.34629 0.94278 0.66692 0.92646 0.13153 0.03518 0.20180 1.17429 0.81402 0.75917 0.31861 0.87850 0.90204 0.82985 -0.02599 -0.03530 0.21817 1.17436 0.81392 0.76777 0.31796 0.95397 0.69362 0.88101 0.10674 0.03475 0.19617 1.17434 0.81396 0.76436 0.31992 0.94730 0.69319 0.89372 0.10892 0.03728 0.20072 1.17436 0.81394 0.76667 0.31670 0.94979 0.69588 0.88309 0.09083 0.03738 0.19482 1.17434 0.81398 0.76307 0.33256 0.76516 0.85820 0.91277 0.07532 0.07108 0.21763 1.17434 0.81404 0.76566 0.33019 0.77424 0.87473 0.89154 0.04805 0.05110 0.21005 1.17431 0.81407 0.76299 0.32844 0.75527 0.88910 0.90288 0.03983 0.06760 0.21233 0.48702 0.16464 0.49710 0.19402 0.49710 0.19435 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 F F F F F F F N N C C C C C C C C C C H H H -0.178345 -0.144716 -0.143952 -0.141150 -0.169757 -0.143114 -0.143326 -0.416094 -0.507741 0.310932 0.224628 0.002519 0.166639 0.059738 0.046291 0.076541 0.015887 0.066068 0.053185 0.348341 0.308875 0.308550 0.00000 1.66025613e+00 2.69948170e-01 -6.45181460e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2199 0.6861 -0.1640 4.2785 -104.5086 -119.6350 -99.5972 1.0797 0.1113 1.1227 3.4050 -11.7214 8.3164 1.0797 0.1113 1.1227 52.1320 -6.3857 6.3658 -1.8450 -16.0768 0.8716 -5.1025 -6.7270 1.4696 0.1174 -4057.5518 -1789.8329 -103.5100 -191.1393 84.2059 -28.5745 54.4625 63.0146 47.7498 -1027.6357 -622.7524 -290.9452 28.7237 22.8303 -26.1954 0 -1189.9499556 4.96E-9 5.116E-5 2.5315375,-8.7145694,6.1830319,0.8027077,0.0827476,0.8347343 C01 [X(C10H3F7N2)] 1.6602561 0.2699482 -0.0645181 @ -0.000008365 0.000022759 -0.000006772 -0.000009747 0.000014850 0.000010383 -0.000013025 -0.000013327 -0.000005309 -0.000000469 0.000001123 0.000008262 -0.000050723 0.000071620 0.000013850 0.000029927 -0.000017222 -0.000005551 0.000035650 0.000014528 -0.000000370 0.000216730 0.000046016 -0.000048390 -0.000091092 -0.000136214 0.000026857 -0.000058288 -0.000034722 0.000004677 -0.000007630 0.000039197 -0.000001561 0.000079548 -0.000016105 -0.000015615 -0.000175526 -0.000026631 0.000026874 -0.000000466 -0.000040384 0.000007399 0.000043410 0.000030687 -0.000011880 0.000042383 -0.000024061 0.000002889 0.000112392 -0.000058120 -0.000002331 -0.000057978 0.000008547 -0.000002940 -0.000053433 -0.000004659 0.000003718 -0.000034760 0.000033074 0.000008528 0.000003040 0.000044902 0.000010345 -0.000001576 0.000044142 -0.000023063 281.10922239999985 AuxInfo=1/0/N:11,10,16,15,14,12,19,18,17,13,4,3,2,1,7,6,5,9,8/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22FFFFFFFNNC3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;;s10;s1s10;s8s12;s2s11;s3s10;s4s11;s5s13s14;s6s15;s7s16s18;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000298212 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H3F7N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.10922239999985 0 1 AuxInfo=1/0/N:11,10,16,15,14,12,19,18,17,13,4,3,2,1,7,6,5,9,8/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22FFFFFFFNNC3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;;s10;s1s10;s8s12;s2s11;s3s10;s4s11;s5s13s14;s6s15;s7s16s18;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18998.inp" -scrdir="/scratch/" chk=000298212-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 000298212 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 19 19 19 19 19 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 1 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000264 0.000072 0.014560 0.004230 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.932070e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1484.1268733790 196 468 196 70 70 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.10922239999985 AuxInfo=1/0/N:11,10,16,15,14,12,19,18,17,13,4,3,2,1,7,6,5,9,8/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22FFFFFFFNNC3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;;s10;s1s10;s8s12;s2s11;s3s10;s4s11;s5s13s14;s6s15;s7s16s18;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.580189 0.000000 2.637672 6.176107 0.000000 6.190167 2.642258 5.602287 0.000000 4.832385 2.687912 6.528597 5.152842 0.000000 5.189877 6.509006 2.748055 4.806145 7.849633 0.000000 6.523029 5.198125 4.809671 2.756031 7.333786 2.774278 0.000000 2.688217 4.884095 5.158228 6.589490 2.935045 7.349080 7.903273 0.000000 4.086069 5.295077 6.564068 7.389597 2.809064 8.684124 9.014876 1.410036 0.000000 2.452461 3.753516 2.454352 3.770572 4.243549 3.733617 4.249622 3.752457 5.010005 0.000000 3.769801 2.447050 3.765191 2.451068 3.726306 4.233095 3.733051 4.304761 5.309934 1.460354 0.000000 1.410545 4.171573 2.936469 4.918813 3.701740 4.931669 5.667153 2.419084 3.762440 1.418335 2.468131 0.000000 2.378803 3.715967 4.348637 5.215596 2.454650 6.219579 6.549449 1.389162 2.507507 2.510316 2.916851 1.412429 0.000000 4.189366 1.392913 4.918928 2.936307 2.393695 5.659972 4.940350 3.767716 4.457878 2.465232 1.427838 2.779742 2.471821 0.000000 2.932068 4.924718 1.392704 4.211066 5.676343 2.412402 3.698717 4.936749 6.275983 1.433773 2.478961 2.519445 3.832412 3.766178 0.000000 4.940252 2.930316 4.212175 1.391412 4.916176 3.692219 2.417632 5.733607 6.725670 2.488492 1.430063 3.769330 4.346453 2.522922 2.820265 0.000000 3.673165 2.378019 5.146346 4.327358 1.401806 6.478446 6.183300 2.506104 3.068911 2.842256 2.469806 2.405169 1.433392 1.391318 4.275546 3.795275 0.000000 4.322380 5.151588 2.384967 3.693212 6.479491 1.387275 2.425091 6.188593 7.473095 2.465201 2.845996 3.782933 4.975500 4.272702 1.390845 2.435609 5.120780 0.000000 5.166457 4.321443 3.697767 2.385164 6.162624 2.421149 1.388074 6.530071 7.672107 2.861769 2.461315 4.279101 5.188624 3.787991 2.441720 1.391834 4.930835 1.422307 0.000000 2.268865 5.753555 4.897101 7.222700 3.950668 7.332661 8.237120 1.020119 2.064300 3.990989 4.831178 2.573067 2.067671 4.539470 4.958017 6.229657 3.394620 6.299409 6.849200 0.000000 4.627922 5.198051 7.010051 7.409655 2.660252 9.011436 9.176724 2.045535 1.025952 5.325561 5.473706 4.178596 2.879281 4.507684 6.632090 6.850872 3.157936 7.767333 7.866798 2.747137 0.000000 4.621199 5.206425 7.003991 7.413591 2.676575 9.007316 9.176677 2.045736 1.026083 5.323696 5.475217 4.175520 2.880299 4.513098 6.628266 6.852506 3.165110 7.764443 7.866299 2.744366 1.712022 0.000000 C10H3F7N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.10922239999985 AuxInfo=1/0/N:11,10,16,15,14,12,19,18,17,13,4,3,2,1,7,6,5,9,8/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22FFFFFFFNNC3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;;s10;s1s10;s8s12;s2s11;s3s10;s4s11;s5s13s14;s6s15;s7s16s18;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.5694630 0.2704246 0.1835509 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= 7260 NPrTT= 39189 LenC2= 6266 LenP2D= 21110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.26D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1189.85395142028 -1189.88621944220 -0.032268021922 -1189.93863555568 -0.052416113482 -1189.93933066788 -0.000695112200 -1189.94909371440 -0.009763046514 -1189.94965702704 -0.000563312645 -1189.94975777855 -0.000100751509 -1189.94975927877 -0.000001500223 -1189.94976052229 -0.000001243513 -1189.94992320122 -0.000162678930 -1189.94992350761 -0.000000306396 -1189.94992340100 0.000000106610 -1189.94992356206 -0.000000161062 -1189.94992356951 -0.000000007448 -1189.94992356979 -0.000000000281 -1189.94992356984 -0.000000000045 -1189.94992356984 -0.000000000003 -1189.94992357 17 1.184884885179e+03 -5.776018398250e+03 1.917056716122e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329569. IVT= 136510 IEndB= 136510 NGot= 939524096 MDV= 753017116 LenX= 753017116 LenY= 752978259 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= 19306 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190199981. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.28D-14 1.45D-09 XBig12= 8.18D+02 1.97D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.28D-14 1.45D-09 XBig12= 1.67D+02 2.65D+00. 66 vectors produced by pass 2 Test12= 1.28D-14 1.45D-09 XBig12= 3.95D+00 2.08D-01. 66 vectors produced by pass 3 Test12= 1.28D-14 1.45D-09 XBig12= 5.13D-03 7.39D-03. 64 vectors produced by pass 4 Test12= 1.28D-14 1.45D-09 XBig12= 3.26D-06 1.78D-04. 22 vectors produced by pass 5 Test12= 1.28D-14 1.45D-09 XBig12= 3.02D-10 1.66D-06. 2 vectors produced by pass 6 Test12= 1.28D-14 1.45D-09 XBig12= 8.39D-14 2.64D-08. 2 vectors produced by pass 7 Test12= 1.28D-14 1.45D-09 XBig12= 6.71D-16 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 354 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.503 2.579 138.727 -0.019 0.011 52.981 507.368 6.914 333.799 0.096 0.046 78.695 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1243.600S 2018-04-20T20:19:31.000+02:00 -24.32208 -24.31937 -24.31773 -24.31412 -24.31407 -24.31404 -24.31262 -14.08426 -14.04546 -10.04191 -10.04122 -10.04091 -10.04008 -10.03889 -10.03859 -10.02962 -10.01378 -9.99169 -9.98882 -1.16067 -1.15773 -1.15275 -1.14629 -1.14373 -1.14026 -1.13845 -0.94625 -0.86657 -0.82478 -0.77898 -0.75492 -0.73008 -0.70129 -0.63875 -0.63578 -0.60165 -0.55954 -0.55285 -0.55160 -0.51994 -0.51749 -0.51195 -0.49661 -0.49514 -0.49430 -0.48470 -0.47403 -0.47208 -0.45621 -0.45256 -0.43872 -0.43590 -0.42299 -0.41326 -0.40368 -0.39805 -0.38378 -0.37613 -0.37384 -0.37157 -0.36161 -0.35842 -0.34332 -0.34123 -0.33820 -0.28735 -0.27794 -0.24212 -0.23613 -0.21218 -0.11301 -0.08629 -0.05812 -0.04339 -0.04306 -0.01583 0.01074 0.02369 0.03872 0.05773 0.07096 0.08444 0.09645 0.09882 0.11145 0.12308 0.17827 0.18089 0.18926 0.19857 0.20790 0.21556 0.22741 0.24357 0.24497 0.25294 0.26145 0.26726 0.29023 0.30638 0.30863 0.30920 0.31850 0.32444 0.32737 0.33170 0.34388 0.35503 0.35922 0.37717 0.38162 0.38332 0.38375 0.38990 0.41005 0.43493 0.45331 0.45935 0.46938 0.47466 0.48316 0.50224 0.51718 0.52047 0.54438 0.55545 0.56116 0.57326 0.59331 0.59403 0.65758 0.70588 0.73065 0.77894 0.79203 0.80863 0.82284 0.82952 0.83628 0.85978 0.87010 0.88427 0.89089 0.89130 0.91454 0.91660 0.92629 0.92883 0.94385 0.96695 0.98383 0.99383 1.00149 1.01106 1.02077 1.03394 1.04300 1.06146 1.07391 1.08779 1.09771 1.11579 1.14505 1.16698 1.18184 1.19641 1.26585 1.32082 1.40722 1.46616 1.81129 1.86423 1.88553 1.92844 1.93713 1.97087 1.97494 22.12020 22.38189 22.45614 22.48534 22.50709 22.58704 22.59605 22.65098 22.68357 22.73074 31.37713 31.46283 52.91035 52.93285 52.94141 52.95983 52.97063 52.98122 52.98507 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 F F F F F F F N N C C C C C C C C C C H H H -0.178326 -0.144715 -0.143956 -0.141147 -0.169782 -0.143109 -0.143323 -0.415988 -0.507753 0.311683 0.225302 0.002067 0.166367 0.059594 0.046165 0.076202 0.015888 0.065974 0.053126 0.348325 0.308866 0.308540 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F F F F F F F N N C C C C C C C C C C -0.178326 -0.144715 -0.143956 -0.141147 -0.169782 -0.143109 -0.143323 -0.067663 0.109653 0.311683 0.225302 0.002067 0.166367 0.059594 0.046165 0.076202 0.015888 0.065974 0.053126 0.00000 -1.67087692e+00 -2.02552493e-01 5.61138984e-03 2.28503065e+02 2.57887414e+00 1.38727485e+02 -1.93710562e-02 1.05514957e-02 5.29806586e+01 -9.0222 -0.0007 -0.0005 0.0008 2.0030 6.8231 30.8606 63.1575 75.9535 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 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 30.8267 63.1548 75.9510 101.4409 138.2408 151.9255 157.0391 166.1822 219.9796 237.0160 258.6761 272.4451 274.0876 293.6903 297.0390 305.1485 315.0394 337.9570 346.5914 387.3578 404.5021 408.7388 431.1287 476.4565 497.2335 554.1251 557.3554 578.3162 599.5432 648.8704 651.6677 700.7209 703.2353 711.1645 742.3068 784.1275 894.9613 976.2412 1005.0693 1044.1233 1117.6789 1169.5139 1184.5260 1254.1069 1267.0750 1351.1488 1370.8246 1384.0574 1424.5905 1447.0235 1473.2198 1491.7245 1531.6794 1586.2072 1627.5089 1648.0691 1674.0034 3429.7011 3557.7648 3562.0906 4.5194 10.4117 11.3720 17.2129 7.4427 12.4362 7.3555 11.4460 8.0699 2.9957 18.0618 17.2204 13.5938 1.8110 17.1646 15.5727 13.4746 12.6598 10.1586 7.4403 10.6002 12.1545 16.0649 16.7510 15.8188 5.5576 11.6541 2.3388 1.9411 7.7692 1.8609 7.0449 11.5010 8.9631 6.8663 12.5171 12.6698 11.3486 11.1773 12.4793 9.7602 12.6114 11.5717 5.8500 1.1551 11.4662 12.0421 5.5847 6.3123 4.7008 7.4685 3.0015 4.8789 7.9022 9.8547 8.6157 1.1074 1.0419 1.1027 1.0776 0.0025 0.0245 0.0387 0.1044 0.0838 0.1691 0.1069 0.1862 0.2301 0.0992 0.7121 0.7531 0.6017 0.0920 0.8923 0.8544 0.7879 0.8519 0.7190 0.6578 1.0219 1.1964 1.7593 2.2405 2.3043 1.0054 2.1330 0.4609 0.4111 1.9273 0.4656 2.0380 3.3511 2.6709 2.2292 4.5345 5.9790 6.3724 6.6524 8.0157 7.1836 10.1630 9.5662 5.4209 1.0927 12.3332 13.3327 6.3031 7.5478 5.7993 9.5504 3.9352 6.7439 11.7143 15.3794 13.7877 1.8284 7.2208 8.2234 8.0562 2.8289 0.2074 0.7568 0.0487 0.6751 0.2463 0.4331 4.6568 1.2002 1.7050 0.1853 0.0485 2.3708 6.0430 1.9479 5.6304 0.0630 0.2771 1.3506 0.0125 1.9885 0.3256 0.1539 0.4656 0.4472 14.7376 0.8077 82.6695 89.6782 11.4850 280.3809 16.4040 0.0413 1.4141 38.1729 23.9193 147.1171 4.1994 7.8972 27.7882 57.9821 1.8060 10.0512 11.4254 0.2322 281.8106 154.0606 4.9662 250.4825 125.1109 1.1556 90.7124 56.4943 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