Gaussian 09 GINC-KIMIK2077 CBGUSER 000273174 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 168.10519999999997 0 1 AuxInfo=1/0/N:12,11,9,10,7,8,4,6,5,13,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:21OOO1C3C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s1s4;s5;s4;s1s7;s4;s6;s9s10;s8;s2s3s6;s7;s9;s10;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10065.inp" -scrdir="/scratch/" chk=000273174.chk nprocshared=4 mem=3GB #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 000273174 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 (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 1 1 2 2 3 4 4 4 5 6 6 7 7 8 9 9 10 10 11 12 12 12 5 8 13 21 13 5 7 9 6 10 13 8 14 12 11 15 11 16 17 18 19 20 1.3908 1.4291 1.3882 0.9938 1.2082 1.4321 1.4503 1.3927 1.3986 1.4084 1.4698 1.3635 1.0723 1.4659 1.4001 1.0891 1.4007 1.0956 1.0899 1.1047 1.1003 1.1047 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 5 13 5 5 7 1 1 4 5 5 10 4 4 8 1 1 7 4 4 11 6 6 11 9 9 10 8 8 8 18 18 19 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 8 21 7 9 9 4 6 6 10 13 13 8 14 14 7 12 12 11 15 15 11 16 16 10 17 17 18 19 20 19 20 20 3 6 6 105.4322 111.7934 105.9072 119.2807 134.8121 110.0868 126.8888 123.0245 115.9555 122.5417 121.5028 107.0516 124.7865 128.162 111.5223 112.5141 135.9636 118.3712 120.6734 120.9554 121.754 118.4605 119.7855 121.6141 119.3589 119.027 111.4513 112.0247 111.4511 107.7271 106.1768 107.7279 118.2286 110.4618 131.3096 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 8 8 5 5 21 21 7 7 9 9 5 5 9 9 5 5 7 7 1 1 4 4 5 5 13 13 5 5 10 10 4 4 14 14 1 1 1 7 7 7 4 4 15 15 6 6 16 16 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 5 5 8 8 13 13 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 10 10 10 10 13 13 13 13 8 8 8 8 12 12 12 12 12 12 11 11 11 11 11 11 11 11 4 6 7 12 3 6 1 6 1 6 8 14 8 14 11 15 11 15 10 13 10 13 11 16 11 16 2 3 2 3 1 12 1 12 18 19 20 18 19 20 10 17 10 17 9 17 9 17 -0.0008 -179.9996 -0.0004 179.9992 0.0045 179.9937 0.0017 -179.9995 -179.9998 -0.0009 -0.0019 179.9968 179.9999 -0.0014 0.0006 -179.9982 179.9987 -0.0002 179.9986 -0.0026 0.0 179.9988 0.0013 -179.9979 -179.9975 0.0033 179.9571 -0.0556 -0.0442 179.9431 0.0015 -179.9981 -179.9971 0.0033 59.2576 -179.9553 -59.1673 -120.7428 0.0443 120.8323 0.0006 -179.9989 179.9995 0.0 -0.0017 179.9978 179.9976 -0.0029 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-06 115 126 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4180 LenP2D= 14752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.31D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01165 0.01217 0.01628 0.01694 0.01749 0.01791 0.01848 0.01906 0.01926 0.02025 0.02044 0.02084 0.02115 0.02140 0.02148 0.05961 0.07451 0.07557 0.12655 0.13881 0.16000 0.16000 0.16000 0.16001 0.16003 0.16235 0.20194 0.22118 0.23458 0.24125 0.24291 0.24963 0.25073 0.25916 0.29600 0.32894 0.33173 0.33209 0.33655 0.34317 0.34829 0.34916 0.35609 0.36358 0.36971 0.38282 0.40305 0.41810 0.43038 0.44796 0.45672 0.46252 0.46544 0.47410 0.49009 0.50864 0.89225 RFO step: Lambda=-3.51492237D-07. 1 2 0.00034339 0.00000018 0.00000014 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.65136 2.70488 2.66956 1.87941 2.36814 2.70076 2.74784 2.67409 2.67216 2.68840 2.80069 2.60809 2.05574 2.81821 2.66939 2.06930 2.67587 2.06496 2.06892 2.08870 2.08217 2.08869 1.85553 1.88317 1.85463 2.08218 2.34638 1.91313 2.22054 2.14951 2.02627 2.13476 2.12216 1.87500 2.21547 2.19271 1.92648 2.00996 2.34675 2.06882 2.10778 2.10658 2.12388 2.05739 2.10192 2.11570 2.08927 2.07821 1.93831 1.92319 1.93829 1.89512 1.87224 1.89514 2.11203 1.95148 2.21967 0.00000 -3.14157 -0.00001 -3.14155 -0.00018 -3.14144 0.00001 3.14158 -3.14158 -0.00001 -0.00001 -3.14159 3.14157 -0.00001 0.00001 -3.14159 -3.14157 0.00002 3.14156 -0.00005 0.00000 3.14157 0.00001 -3.14159 -3.14156 0.00003 3.14122 -0.00002 -0.00040 3.14155 0.00001 3.14154 3.14159 -0.00007 1.04142 -3.14112 -1.04046 -2.10010 0.00054 2.10120 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14158 3.14159 0.00000 0.00001 -0.00009 -0.00004 -0.00007 -0.00017 0.00008 0.00003 -0.00001 0.00005 0.00000 0.00013 0.00001 0.00005 -0.00010 0.00009 0.00002 -0.00002 0.00003 0.00001 0.00004 0.00001 0.00004 0.00003 0.00004 -0.00001 -0.00004 0.00005 -0.00003 0.00000 0.00003 -0.00002 0.00003 -0.00002 -0.00002 -0.00005 0.00007 0.00003 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00002 0.00003 0.00002 -0.00002 -0.00002 -0.00002 0.00020 -0.00017 -0.00003 0.00000 0.00000 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 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00011 0.00027 0.00023 -0.00005 -0.00024 0.00012 0.00006 -0.00003 0.00005 0.00003 0.00040 -0.00007 0.00009 -0.00013 0.00011 0.00003 0.00001 -0.00002 0.00002 0.00005 0.00001 0.00005 -0.00007 0.00031 -0.00004 0.00002 0.00002 0.00008 -0.00008 0.00001 -0.00004 -0.00015 0.00019 0.00002 -0.00044 0.00042 0.00001 -0.00039 0.00038 -0.00005 0.00011 -0.00006 0.00002 0.00000 -0.00002 0.00003 -0.00005 0.00002 -0.00002 0.00023 -0.00002 -0.00005 -0.00009 -0.00005 0.00029 -0.00024 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00010 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 0.00008 -0.00011 0.00008 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00008 -0.00006 0.00001 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00044 -0.00030 -0.00013 -0.00010 0.00013 0.00007 -0.00005 0.00002 -0.00004 0.00003 0.00002 0.00002 -0.00020 0.00009 0.00002 -0.00009 0.00009 0.00000 0.00008 0.00002 0.00008 0.00016 0.00010 0.00001 -0.00018 0.00016 -0.00017 0.00003 0.00014 -0.00004 0.00022 -0.00018 -0.00008 -0.00005 0.00013 0.00008 0.00027 -0.00035 0.00004 -0.00008 0.00004 -0.00004 0.00006 -0.00002 0.00008 0.00001 -0.00009 0.00013 0.00014 0.00013 -0.00011 -0.00019 -0.00012 0.00055 -0.00053 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00010 0.00003 0.00010 0.00003 -0.00003 -0.00001 -0.00001 0.00001 -0.00007 -0.00004 0.00000 -0.00009 -0.00006 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00018 -0.00007 -0.00018 -0.00034 0.00025 0.00014 -0.00008 0.00007 -0.00001 0.00044 -0.00005 0.00011 -0.00033 0.00020 0.00006 -0.00008 0.00008 0.00002 0.00013 0.00003 0.00013 0.00009 0.00041 -0.00003 -0.00015 0.00019 -0.00010 -0.00005 0.00015 -0.00008 0.00007 0.00001 -0.00005 -0.00050 0.00055 0.00009 -0.00012 0.00003 -0.00001 0.00003 -0.00002 -0.00002 0.00006 -0.00004 0.00011 -0.00004 -0.00007 0.00011 0.00037 0.00011 -0.00017 -0.00028 -0.00017 0.00084 -0.00078 -0.00006 -0.00001 -0.00001 0.00002 0.00001 0.00012 -0.00012 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00017 -0.00009 0.00018 -0.00008 -0.00003 -0.00001 -0.00001 0.00001 -0.00013 -0.00003 0.00008 -0.00015 -0.00005 0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 2.65134 2.70470 2.66949 1.87924 2.36780 2.70101 2.74798 2.67401 2.67223 2.68840 2.80112 2.60804 2.05585 2.81788 2.66959 2.06936 2.67579 2.06504 2.06893 2.08882 2.08220 2.08882 1.85562 1.88358 1.85459 2.08203 2.34656 1.91304 2.22049 2.14966 2.02619 2.13483 2.12216 1.87495 2.21497 2.19326 1.92658 2.00984 2.34677 2.06881 2.10781 2.10656 2.12386 2.05745 2.10187 2.11581 2.08923 2.07814 1.93842 1.92356 1.93840 1.89495 1.87195 1.89497 2.11287 1.95070 2.21962 -0.00001 -3.14158 0.00001 -3.14154 -0.00006 -3.14156 0.00000 3.14157 -3.14158 -0.00001 0.00001 -3.14159 3.14159 -0.00001 0.00001 -3.14159 -3.14157 0.00002 3.14157 -0.00004 0.00000 3.14158 0.00001 -3.14159 -3.14157 0.00002 3.14140 -0.00010 -0.00022 3.14147 -0.00001 3.14153 3.14158 -0.00006 1.04129 -3.14114 -1.04038 -2.10026 0.00050 2.10126 0.00000 3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000042 0.001993 0.000343 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.483240e-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 1 1 2 2 3 4 4 4 5 6 6 7 7 8 9 9 10 10 11 12 12 12 5 8 13 21 13 5 7 9 6 10 13 8 14 12 11 15 11 16 17 18 19 20 1.403 1.4314 1.4127 0.9945 1.2532 1.4292 1.4541 1.4151 1.414 1.4226 1.4821 1.3801 1.0879 1.4913 1.4126 1.095 1.416 1.0927 1.0948 1.1053 1.1018 1.1053 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0001|-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 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 5 13 5 5 7 1 1 4 5 5 10 4 4 8 1 1 7 4 4 11 6 6 11 9 9 10 8 8 8 18 18 19 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 8 21 7 9 9 4 6 6 10 13 13 8 14 14 7 12 12 11 15 15 11 16 16 10 17 17 18 19 20 19 20 20 3 6 6 106.3143 107.8979 106.2622 119.3003 134.4375 109.6145 127.2276 123.1579 116.0967 122.3127 121.5906 107.4297 126.9371 125.6333 110.3793 115.1621 134.4586 118.5347 120.7672 120.6981 121.6894 117.8795 120.4311 121.2209 119.7063 119.0727 111.0568 110.1904 111.056 108.5823 107.2712 108.5833 121.0106 111.8114 127.178 -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 = 0.0|-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 = 0.0002|-DE/DX = -0.0002|-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 8 8 5 5 21 21 7 7 9 9 5 5 9 9 5 5 7 7 1 1 4 4 5 5 13 13 5 5 10 10 4 4 14 14 1 1 1 7 7 7 4 4 15 15 6 6 16 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 5 5 8 8 13 13 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 10 10 10 10 13 13 13 13 8 8 8 8 12 12 12 12 12 12 11 11 11 11 11 11 11 4 6 7 12 3 6 1 6 1 6 8 14 8 14 11 15 11 15 10 13 10 13 11 16 11 16 2 3 2 3 1 12 1 12 18 19 20 18 19 20 10 17 10 17 9 17 9 0.0001 -179.9986 -0.0006 -179.9976 -0.0104 -179.9915 0.0004 179.9991 -179.9991 -0.0004 -0.0007 -179.9998 179.9987 -0.0004 0.0003 -179.9996 -179.999 0.0011 179.9984 -0.0029 -0.0001 179.9985 0.0007 -179.9998 -179.998 0.0016 179.9787 -0.0009 -0.0227 179.9977 0.0008 179.9971 179.9999 -0.0039 59.6691 -179.9727 -59.6137 -120.327 0.0312 120.3901 0.0002 180.0002 -179.9999 0.0001 -0.0007 179.9993 179.9997 -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 0 168.10519999999997 AuxInfo=1/0/N:12,11,9,10,7,8,4,6,5,13,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:21OOO1C3C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s1s4;s5;s4;s1s7;s4;s6;s9s10;s8;s2s3s6;s7;s9;s10;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.384631 0.000000 2.980377 2.230082 0.000000 2.313735 4.831529 4.460740 0.000000 1.390837 3.671350 3.031881 1.432069 0.000000 2.495176 2.348184 2.442235 2.487999 1.398623 0.000000 2.308938 5.967211 5.121413 1.450301 2.300584 3.648171 0.000000 1.429149 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5PZ 6PX 6PY 6PZ 5 C 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 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13241 0.85920 0.95972 0.90193 0.99978 1.18084 1.23750 0.18079 0.32373 0.44857 1.13229 0.85947 0.94667 0.88183 1.02090 1.17602 1.27144 0.24382 0.39794 0.52631 1.13245 0.85921 0.97356 0.83644 1.30227 1.08924 1.01852 0.43155 0.19863 0.36110 1.17430 0.81395 0.75719 0.37556 0.90643 0.92640 0.80572 -0.13847 -0.15198 0.23159 1.17434 0.81366 0.76671 0.36935 0.91820 0.81303 0.83373 -0.03489 0.12055 0.19092 1.17423 0.81391 0.74996 0.43265 0.90955 0.91270 0.83607 -0.10871 -0.10646 0.24029 1.17424 0.81411 0.74133 0.53599 0.92324 0.91787 0.83229 0.17306 0.12681 0.26632 1.17450 0.81395 0.78137 0.29999 0.75259 0.93483 0.82556 -0.12674 -0.03939 0.20625 1.17435 0.81403 0.75234 0.55305 0.93314 0.93952 0.75566 0.12454 0.14016 0.23429 1.17437 0.81399 0.75370 0.56547 0.96408 0.90833 0.74357 0.17875 -0.01430 0.22307 1.17436 0.81413 0.75294 0.51323 0.91931 0.93949 0.77093 -0.01791 0.10670 0.24853 1.17412 0.81434 0.72377 0.71336 0.91043 0.91259 0.94163 0.18843 0.19223 0.22488 1.17454 0.81381 0.80567 0.19215 0.81492 0.92430 0.74774 0.11368 0.13527 0.16733 0.51712 0.20366 0.51750 0.23016 0.50947 0.20832 0.51773 0.24930 0.50460 0.24210 0.50803 0.25561 0.50460 0.24210 0.47128 0.14659 -1.4925 2.1355 -0.0010 2.6053 -56.4098 -72.5282 -77.0186 -0.4952 -0.0020 0.0065 12.2424 -3.8760 -8.3664 -0.4952 -0.0020 0.0065 9.0430 38.7809 -0.0419 1.3474 -27.6131 -0.0084 3.8172 -8.3290 -0.0365 0.0134 -1597.1966 -1092.3069 -84.9038 -103.7814 0.0760 0.7676 0.1088 0.0814 0.0438 -395.2871 -346.1610 -209.0446 0.0371 -0.0176 -3.1636 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:12,11,9,10,7,8,4,6,5,13,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:21OOO1C3C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s1s4;s5;s4;s1s7;s4;s6;s9s10;s8;s2s3s6;s7;s9;s10;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.445768 0.000000 2.925304 2.321675 0.000000 2.314592 4.894965 4.429580 0.000000 1.403042 3.730442 3.001648 1.429181 0.000000 2.523606 2.397488 2.451854 2.500555 1.414048 0.000000 2.308560 6.033438 5.076053 1.454096 2.306700 3.669591 0.000000 1.431361 5.794220 4.351958 2.285047 2.268388 3.650615 1.380143 0.000000 3.640522 5.072937 5.232489 1.415067 2.454472 2.895542 2.645382 3.685798 0.000000 3.752238 2.753992 3.713915 2.822705 2.406922 1.422642 4.242880 4.626622 2.464562 0.000000 4.178683 4.169328 4.925589 2.430538 2.789273 2.479004 3.854087 4.641653 1.412582 1.416009 0.000000 2.467405 6.885637 5.088225 3.767237 3.649642 4.953692 2.648028 1.491335 5.153400 6.050257 6.132062 0.000000 3.058081 1.412670 1.253165 3.863359 2.537026 1.482059 4.825399 4.439448 4.377598 2.535627 3.840334 5.480055 0.000000 3.356604 7.070273 6.162746 2.280131 3.363732 4.684380 1.087853 2.199461 3.101760 5.092967 4.463874 3.063752 5.895909 0.000000 4.502448 6.135051 6.312443 2.187884 3.455115 3.990544 2.994869 4.255972 1.095029 3.457385 2.184908 5.637180 5.472590 3.063550 0.000000 4.663280 2.352738 3.979273 3.915433 3.395594 2.161445 5.332255 5.653183 3.452885 1.092731 2.183249 7.040962 2.726164 6.184171 4.358338 0.000000 5.272981 4.776689 5.862289 3.425898 3.883899 3.458693 4.791498 5.684474 2.174121 2.170332 1.094823 7.175458 4.705026 5.265133 2.514172 2.501518 0.000000 2.761873 6.960033 5.033101 4.328099 4.023129 5.214571 3.348448 2.151800 5.712446 6.389567 6.595134 1.105292 5.561868 3.815015 6.257109 7.326379 7.651865 0.000000 3.402764 7.848316 6.150341 4.194052 4.406665 5.782849 2.838693 2.138319 5.481395 6.746813 6.623212 1.101838 6.458246 2.841465 5.764466 7.785994 7.607299 1.792176 0.000000 2.761454 6.959373 5.032416 4.328186 4.022907 5.214231 3.348722 2.151786 5.712588 6.389360 6.595127 1.105288 5.561324 3.815504 6.257396 7.326108 7.651902 1.780096 1.792184 0.000000 4.974397 0.994542 2.367384 5.738040 4.477462 3.246795 6.778171 6.380567 6.022912 3.744544 5.160500 7.331893 1.961709 7.841181 7.096066 3.316435 5.765994 7.319645 8.349861 7.318876 0.000000 1.2094898 0.6859405 0.4389183 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4174 LenP2D= 14691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.82D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -610.520891705066 -610.509589382406 0.011302322660 -610.699579140875 -0.189989758469 -610.702936888427 -0.003357747551 -610.769222212922 -0.066285324495 -610.772914930605 -0.003692717683 -610.773986975079 -0.001072044475 -610.774048758165 -0.000061783086 -610.774059266655 -0.000010508490 -610.774079637394 -0.000020370739 -610.774079761031 -0.000000123637 -610.774079805246 -0.000000044215 -610.774079879376 -0.000000074130 -610.774079893668 -0.000000014292 -610.774079894727 -0.000000001059 -610.774079894785 -0.000000000058 -610.774079894781 0.000000000005 -610.774079894781 0.000000000000 -610.774079895 18 6.085164402516e+02 -2.919727832086e+03 9.542362995334e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.87178011e-01 8.40158696e-01 -3.84133058e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.001528147 0.001432777 -0.000000279 0.027528137 0.015688857 -0.000035008 -0.036392676 -0.063914911 0.000055220 -0.003468427 -0.016318839 0.000006007 -0.002234231 0.005487898 0.000003785 -0.003078833 -0.003839718 -0.000005834 0.009677033 0.008244053 -0.000002680 0.000789551 -0.011370865 -0.000005546 -0.002662201 0.010966011 0.000001017 0.014562575 0.002991091 -0.000004403 0.004646166 0.009960488 -0.000000424 -0.015406140 -0.011311367 0.000000958 0.025199143 0.041331329 -0.000021661 -0.010972689 0.003864957 -0.000001569 -0.001567419 0.003860380 -0.000000563 -0.002405452 -0.001211454 0.000000852 0.001999897 0.002830313 -0.000000836 0.000704545 0.000027544 0.001180907 -0.000479988 0.001961522 0.000000366 0.000707092 0.000034143 -0.001175486 -0.005617934 -0.000714208 0.000005177 0.063914911 0.012870959 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -610.781806403534 -610.781826906349 -0.000020502815 -610.781826422210 0.000000484138 -610.781827070589 -0.000000648379 -610.781827077994 -0.000000007405 -610.781827092847 -0.000000014853 -610.781827093272 -0.000000000425 -610.781827093294 -0.000000000022 -610.781827093293 0.000000000002 -610.781827093 9 6.079425227151e+02 -2.904567586887e+03 9.470131912355e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 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 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 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 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 -18.827735 -18.804484 -18.760362 -10.035965 -9.974771 -9.974420 -9.938131 -9.928191 -9.924993 -9.919748 -9.916576 -9.913999 -9.911238 -1.018744 -1.009196 -0.929021 -0.794542 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1.163365 1.221231 1.267655 1.307248 1.312791 1.436607 1.586388 1.722854 1.760905 22.260866 22.429415 22.494470 22.545452 22.584175 22.614769 22.640936 22.694846 22.720380 22.772643 41.462200 41.528008 41.548648 29.115438 29.116369 29.117002 15.956764 15.956858 15.952643 15.953417 15.953110 15.955243 15.954789 15.955800 15.953830 15.955614 2.462747 2.508777 2.853337 1.589639 1.720631 1.589679 1.735810 1.570054 1.763136 1.635534 1.715226 1.616289 1.562687 1.526147 1.495305 1.363886 1.250813 2.177444 1.411220 1.596723 1.322545 1.494208 1.254263 1.688019 1.950346 1.810903 1.363327 2.012769 1.831590 1.855298 2.503842 1.515315 1.326878 1.777043 1.839970 1.706363 1.806835 1.607543 1.917295 1.441637 1.427497 1.924105 1.174244 1.161798 1.735608 1.915103 1.657833 1.890524 0.965224 1.477039 1.321982 1.775274 1.447424 1.043186 1.384668 1.278435 1.266743 1.368827 1.699620 1.867622 1.259250 1.945370 1.321450 2.239803 1.461292 1.792743 1.635567 1.871665 2.450948 1.447752 2.269040 1.400902 1.820896 2.246289 2.164157 1.550992 2.483854 2.379006 1.745071 1.509590 2.653911 1.558627 2.380307 2.404331 2.539332 2.415195 2.790790 2.272385 2.665397 2.878485 2.859262 2.180705 2.453117 2.706903 2.333918 2.591183 2.511184 3.074389 2.908994 2.811206 2.848291 2.995269 2.919730 3.011312 2.967074 2.847739 2.529082 2.731732 2.677492 2.866362 3.107958 2.664143 3.161409 2.548401 2.845330 2.835799 2.916833 4.794930 5.199000 5.433636 57.410618 57.407719 57.403662 57.410851 57.404099 57.393324 57.394032 57.399099 57.391546 57.381413 105.853767 105.842508 105.841408 6.079425227151D+02 PT811.300S 2018-03-13T16:43:30.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O C C C C C C C C C C H H H H H H H H -0.224464 -0.456693 -0.202964 0.299302 0.034385 0.145811 -0.505263 0.377074 -0.421100 -0.311033 -0.221721 -0.795783 0.110598 0.279221 0.252342 0.282213 0.232976 0.253302 0.236360 0.253307 0.382131 0.00000 -9.97442 -9.93813 -9.92819 -9.92499 -9.91975 -9.91658 -9.91400 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5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13242 0.85920 0.96004 0.90324 0.99608 1.18044 1.23447 0.18365 0.32892 0.44884 1.13237 0.85939 0.95214 0.89442 1.01655 1.15361 1.27315 0.25934 0.38124 0.52462 1.13255 0.85913 0.97790 0.85798 1.27706 1.07802 1.01467 0.43093 0.22580 0.37417 1.17432 0.81397 0.75631 0.39346 0.90378 0.92114 0.80306 -0.14066 -0.15096 0.23264 1.17437 0.81369 0.76549 0.38414 0.91197 0.80613 0.83417 -0.04680 0.10639 0.19216 1.17427 0.81394 0.74911 0.45364 0.89922 0.90628 0.83006 -0.11143 -0.11125 0.24303 1.17427 0.81413 0.74069 0.54850 0.91795 0.90758 0.82910 0.17078 0.11686 0.27229 1.17454 0.81398 0.77996 0.32292 0.74792 0.92586 0.81923 -0.11822 -0.03520 0.20939 1.17439 0.81406 0.75256 0.56560 0.92561 0.93122 0.74957 0.11931 0.13783 0.23785 1.17440 0.81401 0.75398 0.57375 0.96056 0.90114 0.74050 0.17334 -0.00530 0.22794 1.17439 0.81415 0.75300 0.52382 0.91281 0.93352 0.76667 -0.01570 0.10723 0.25124 1.17415 0.81436 0.72400 0.71985 0.89851 0.91004 0.94162 0.18273 0.18945 0.22477 1.17463 0.81384 0.80371 0.24432 0.80073 0.90930 0.73265 0.10891 0.12740 0.17962 0.51093 0.21969 0.51464 0.23638 0.51086 0.21039 0.51510 0.25392 0.50444 0.24427 0.50742 0.25755 0.50444 0.24427 0.47288 0.14427 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O C C C C C C C C C C H H H H H H H H -0.227293 -0.446819 -0.228198 0.292939 0.058300 0.153128 -0.492162 0.359618 -0.407996 -0.314320 -0.221141 -0.779496 0.104885 0.269373 0.248977 0.278745 0.230985 0.251289 0.235036 0.251295 0.382855 0.00000 -5.99709882e-01 8.60333952e-01 -9.32030943e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5243 2.1868 -0.0002 2.6656 -56.3888 -72.2864 -77.4520 -0.3580 -0.0022 0.0017 12.3203 -3.5774 -8.7429 -0.3580 -0.0022 0.0017 2.0553 38.9782 -0.0381 2.1286 -28.6006 -0.0107 2.7631 -8.4053 -0.0225 0.0071 -1647.5532 -1105.0645 -85.8975 -109.4989 0.0542 -6.6367 0.0548 0.0800 0.0308 -399.0036 -353.7097 -213.3416 0.0181 0.0050 -4.6883 0 -610.7818271 4.959E-9 8.034E-5 9.1598144,-2.6596805,-6.5001339,-0.2662008,-0.0016121,0.0012501 C01 [X(C10H8O3)] -0.5997099 0.860334 -0.0000932 @ -0.000111965 0.000033671 0.000000564 -0.000044024 0.000050632 0.000012423 -0.000026771 0.000193154 0.000015237 -0.000075475 0.000107829 -0.000000732 0.000048408 -0.000017036 0.000001361 0.000004673 0.000107606 0.000012176 -0.000073258 -0.000107031 -0.000002153 0.000094930 -0.000125547 0.000002130 -0.000063685 -0.000034549 0.000000653 -0.000030631 0.000020805 0.000001534 0.000075895 -0.000042043 -0.000001205 0.000093982 0.000169083 -0.000000153 0.000138732 -0.000431120 -0.000042051 -0.000009343 0.000069804 -0.000000065 -0.000014255 0.000019167 0.000000124 0.000029121 0.000009572 0.000000083 0.000002269 0.000008620 -0.000000254 -0.000003948 -0.000042496 0.000021509 -0.000017745 -0.000026020 0.000000418 -0.000004605 -0.000041814 -0.000022131 -0.000012306 0.000077713 0.000000533 168.10519999999997 AuxInfo=1/0/N:12,11,9,10,7,8,4,6,5,13,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:21OOO1C3C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s1s4;s5;s4;s1s7;s4;s6;s9s10;s8;s2s3s6;s7;s9;s10;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000273174 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H8O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:12,11,9,10,7,8,4,6,5,13,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:21OOO1C3C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s1s4;s5;s4;s1s7;s4;s6;s9s10;s8;s2s3s6;s7;s9;s10;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10532.inp" -scrdir="/scratch/" chk=000273174-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 000273174 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 (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| 0.000431 0.000081 0.001665 0.000482 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.331039e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 738.8300113023 146 344 146 46 46 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 21 21 21 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 0 168.10519999999997 AuxInfo=1/0/N:12,11,9,10,7,8,4,6,5,13,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:21OOO1C3C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s1s4;s5;s4;s1s7;s4;s6;s9s10;s8;s2s3s6;s7;s9;s10;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.445768 0.000000 2.925304 2.321675 0.000000 2.314593 4.894965 4.429580 0.000000 1.403042 3.730442 3.001647 1.429181 0.000000 2.523606 2.397488 2.451854 2.500555 1.414047 0.000000 2.308560 6.033438 5.076053 1.454096 2.306700 3.669591 0.000000 1.431361 5.794220 4.351958 2.285047 2.268388 3.650615 1.380143 0.000000 3.640523 5.072937 5.232489 1.415067 2.454472 2.895542 2.645382 3.685799 0.000000 3.752239 2.753992 3.713915 2.822705 2.406922 1.422643 4.242880 4.626623 2.464562 0.000000 4.178684 4.169328 4.925589 2.430538 2.789273 2.479004 3.854087 4.641654 1.412583 1.416009 0.000000 2.467405 6.885637 5.088225 3.767238 3.649643 4.953692 2.648029 1.491336 5.153401 6.050258 6.132062 0.000000 3.058082 1.412670 1.253165 3.863360 2.537026 1.482060 4.825400 4.439449 4.377599 2.535628 3.840335 5.480056 0.000000 3.356603 7.070273 6.162746 2.280131 3.363732 4.684379 1.087853 2.199460 3.101760 5.092967 4.463874 3.063752 5.895909 0.000000 4.502448 6.135051 6.312442 2.187883 3.455114 3.990543 2.994869 4.255971 1.095028 3.457385 2.184907 5.637181 5.472590 3.063551 0.000000 4.663281 2.352738 3.979273 3.915434 3.395594 2.161445 5.332255 5.653183 3.452885 1.092731 2.183250 7.040963 2.726165 6.184171 4.358338 0.000000 5.272981 4.776688 5.862289 3.425898 3.883899 3.458693 4.791498 5.684474 2.174122 2.170332 1.094823 7.175458 4.705026 5.265133 2.514172 2.501517 0.000000 2.761873 6.960033 5.033101 4.328099 4.023129 5.214570 3.348448 2.151800 5.712446 6.389567 6.595134 1.105292 5.561868 3.815014 6.257109 7.326379 7.651865 0.000000 3.402763 7.848316 6.150340 4.194052 4.406665 5.782848 2.838692 2.138318 5.481395 6.746813 6.623212 1.101838 6.458246 2.841464 5.764465 7.785994 7.607299 1.792175 0.000000 2.761454 6.959373 5.032416 4.328185 4.022907 5.214231 3.348722 2.151785 5.712588 6.389360 6.595127 1.105287 5.561324 3.815504 6.257395 7.326108 7.651901 1.780096 1.792183 0.000000 4.974397 0.994543 2.367384 5.738040 4.477461 3.246795 6.778171 6.380568 6.022913 3.744545 5.160500 7.331893 1.961708 7.841181 7.096065 3.316436 5.765994 7.319645 8.349860 7.318876 0.000000 C10H8O3 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 0 168.10519999999997 AuxInfo=1/0/N:12,11,9,10,7,8,4,6,5,13,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:21OOO1C3C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s1s4;s5;s4;s1s7;s4;s6;s9s10;s8;s2s3s6;s7;s9;s10;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 1.2094896 0.6859405 0.4389183 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= 4465 NPrTT= 23302 LenC2= 4174 LenP2D= 14691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.82D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -610.533039073654 -610.485120462378 0.047918611276 -610.685160882160 -0.200040419782 -610.675787045510 0.009373836650 -610.761475544038 -0.085688498528 -610.780295820198 -0.018820276159 -610.781558485452 -0.001262665255 -610.781776336415 -0.000217850963 -610.781797538387 -0.000021201972 -610.781798727668 -0.000001189281 -610.781820746507 -0.000022018839 -610.781820925562 -0.000000179054 -610.781820874763 0.000000050799 -610.781820964161 -0.000000089398 -610.781820971572 -0.000000007411 -610.781820971913 -0.000000000341 -610.781820971959 -0.000000000046 -610.781820971962 -0.000000000003 -610.781820972 18 6.079425486746e+02 -2.904567562613e+03 9.470131816642e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177111. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.97D-15 1.52D-09 XBig12= 4.12D+02 1.24D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.97D-15 1.52D-09 XBig12= 1.47D+02 2.56D+00. 63 vectors produced by pass 2 Test12= 6.97D-15 1.52D-09 XBig12= 1.23D+00 1.14D-01. 63 vectors produced by pass 3 Test12= 6.97D-15 1.52D-09 XBig12= 6.39D-04 3.20D-03. 54 vectors produced by pass 4 Test12= 6.97D-15 1.52D-09 XBig12= 8.83D-08 3.28D-05. 11 vectors produced by pass 5 Test12= 6.97D-15 1.52D-09 XBig12= 6.32D-12 2.68D-07. 2 vectors produced by pass 6 Test12= 6.97D-15 1.52D-09 XBig12= 1.14D-15 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 319 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.122 8.467 145.181 -0.011 -0.008 51.447 299.039 30.509 333.439 -0.025 -0.026 76.755 (Enter /mnt/data/applications/G09/g09/l716.exe) PT772S 2018-03-13T16:46:50.000+01:00 -18.82773 -18.80448 -18.76036 -10.03596 -9.97477 -9.97442 -9.93813 -9.92819 -9.92499 -9.91975 -9.91658 -9.91400 -9.91124 -1.01874 -1.00920 -0.92902 -0.79454 -0.74629 -0.70846 -0.69780 -0.64137 -0.60823 -0.55892 -0.54709 -0.52372 -0.47275 -0.46058 -0.43194 -0.42420 -0.41778 -0.40722 -0.39286 -0.38414 -0.36934 -0.36775 -0.36603 -0.34579 -0.34017 -0.32475 -0.31477 -0.31119 -0.27363 -0.26691 -0.22659 -0.22634 -0.20711 -0.09191 -0.04357 -0.01758 0.02266 0.04303 0.06228 0.08339 0.10731 0.11317 0.11782 0.12041 0.13171 0.15115 0.15607 0.16444 0.16698 0.16892 0.18868 0.19704 0.21230 0.22128 0.23661 0.25081 0.25727 0.26428 0.27675 0.28742 0.28770 0.30973 0.31729 0.33610 0.34325 0.34655 0.35223 0.36177 0.37020 0.37832 0.39029 0.39751 0.40295 0.41867 0.41985 0.44186 0.44632 0.46921 0.47447 0.47906 0.51204 0.53487 0.53714 0.58573 0.59120 0.60297 0.62536 0.64344 0.65942 0.67468 0.70230 0.72785 0.74884 0.76650 0.79581 0.80509 0.80602 0.83899 0.85156 0.87648 0.91772 0.94590 0.97264 0.98757 1.01033 1.04096 1.05494 1.06896 1.07779 1.13330 1.16135 1.16336 1.22123 1.26765 1.30725 1.31279 1.43661 1.58639 1.72286 1.76091 22.26087 22.42942 22.49447 22.54545 22.58418 22.61477 22.64094 22.69485 22.72038 22.77264 41.46220 41.52801 41.54865 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 O O O C C C C C C C C C C H H H H H H H H -0.227289 -0.446820 -0.228198 0.292958 0.058283 0.153168 -0.492166 0.359609 -0.408003 -0.314332 -0.221150 -0.779490 0.104879 0.269373 0.248975 0.278748 0.230986 0.251288 0.235033 0.251294 0.382855 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.227289 -0.063965 -0.228198 0.292958 0.058283 0.153168 -0.222793 0.359609 -0.159028 -0.035584 0.009836 -0.041876 0.104879 0.00000 -5.91097847e-01 8.66279570e-01 -9.36485346e-05 1.60122178e+02 8.46738541e+00 1.45181269e+02 -1.13312844e-02 -8.20616782e-03 5.14473955e+01 -6.8612 -6.0858 -5.1951 -0.0013 -0.0010 -0.0006 45.4016 107.1400 131.3217 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 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 45.3975 107.1336 131.3212 135.0495 139.1935 258.4193 263.8550 304.7246 345.5761 392.2956 460.0509 474.9042 543.3839 558.2836 591.9403 606.4700 610.0429 619.7175 717.0315 720.8526 752.9714 803.6660 829.9424 839.5688 886.5217 929.9129 932.5488 985.5770 995.2762 1048.2097 1050.9869 1076.2670 1142.7889 1158.5812 1171.2560 1222.9562 1240.1465 1298.4213 1323.0062 1397.9251 1405.6533 1434.8641 1452.3233 1463.1726 1473.4113 1600.9569 1614.2050 1616.4982 1648.9530 2989.2511 3067.9911 3109.0243 3140.6462 3161.0241 3186.0642 3228.0886 3531.3633 10.4058 1.5658 2.4922 2.5891 5.6773 4.1694 3.6871 4.2863 7.0359 6.6824 3.5837 4.2121 6.4309 2.2651 2.2325 4.3089 2.2170 6.1201 5.9175 4.8521 2.1360 1.5612 5.8029 1.6907 6.4400 1.4115 6.8933 1.3466 1.5900 1.4891 2.6129 2.0672 1.7395 2.8328 1.3731 1.7311 3.0512 2.1765 3.7919 2.1744 1.4388 8.1534 1.0429 1.4748 1.7169 6.8502 7.8032 7.7826 8.7386 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