Gaussian 09 GINC-KIMIK2123 CBGUSER 000079431 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 340.30339999999984 0 1 AuxInfo=1/0/N:17,15,14,16,22,23,20,21,19,18,12,13,10,11,9,8,6,7,4,5,3,1,2/E:(5,6)(7,8)(11,12)(13,14)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.2,19.2,20.2/rA:39SSON2N2N2N2N2N2NNNNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s1;s1;s2s14;s3s15;s2s4s5;s3s6s7;s4s8s10;s5s8s11;s6s9s12;s7s9s13;s14;s14;s15;s15;s16;s16;s17;s17;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18867.inp" -scrdir="/scratch/" chk=000079431.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000079431 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 32 32 16 14 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 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 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 14 15 16 18 17 19 18 20 18 21 19 22 19 23 20 21 22 23 20 32 33 21 34 35 22 36 37 23 38 39 16 24 25 17 26 27 28 29 30 31 1.8069 1.8191 1.8179 1.7889 1.4216 1.3703 1.3392 1.3428 1.3391 1.3428 1.345 1.3429 1.3449 1.3428 1.3428 1.3429 1.3427 1.3427 1.412 1.0106 1.0107 1.4119 1.0107 1.0106 1.4119 1.0105 1.0106 1.4118 1.0107 1.0106 1.522 1.0956 1.0955 1.5206 1.095 1.0944 1.0959 1.0957 1.0972 1.0982 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 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 14 16 17 18 18 19 19 20 22 20 20 32 21 21 34 22 22 36 23 23 38 1 1 1 16 16 24 1 1 1 17 17 26 2 2 2 14 14 28 3 3 3 15 15 30 2 2 4 3 3 6 4 4 8 5 5 8 6 6 9 7 7 9 1 2 3 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 18 19 20 21 22 23 21 23 32 33 33 34 35 35 36 37 37 38 39 39 16 24 25 24 25 25 17 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 4 5 5 6 7 7 8 10 10 8 11 11 9 12 12 9 13 13 98.2455 101.3598 116.7953 113.0656 113.0601 113.5452 113.5546 113.3685 113.3741 119.4638 119.4552 121.081 119.4439 119.4664 121.0897 119.4646 119.454 121.0814 119.4626 119.4554 121.0819 110.1652 108.5818 108.5045 110.3674 110.5466 108.6182 111.4156 107.786 109.3373 109.4817 109.823 108.9421 110.1484 108.5343 108.883 110.7728 109.8535 108.6018 110.0653 109.4578 110.6175 108.5851 109.3784 108.6955 116.379 116.3739 127.2471 116.8617 116.8693 126.269 126.6288 116.6649 116.7063 126.6299 116.669 116.7011 126.6311 116.6751 116.6938 126.6261 116.6816 116.6923 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|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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 15 15 15 14 14 14 18 18 18 16 16 19 19 19 17 17 20 20 18 18 21 21 18 18 22 22 19 19 23 23 19 19 21 21 20 20 23 23 22 22 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 1 1 1 24 24 24 25 25 25 1 1 1 26 26 26 27 27 27 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 15 15 15 16 16 16 18 18 17 17 17 19 19 18 18 20 20 18 18 21 21 19 19 22 22 19 19 23 23 20 20 21 21 22 22 23 23 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 16 24 25 17 26 27 14 28 29 4 5 15 30 31 6 7 2 5 8 10 2 4 8 11 3 7 9 12 3 6 9 13 4 10 5 11 6 12 7 13 4 8 4 8 5 8 5 8 6 9 6 9 7 9 7 9 2 28 29 2 28 29 2 28 29 3 30 31 3 30 31 3 30 31 -178.3513 -57.3794 60.5054 -179.9988 59.8662 -58.4193 179.9974 -58.5726 59.478 150.0021 -29.9946 176.5546 -64.1768 55.5678 179.998 -0.015 179.9742 -0.0294 0.0339 -179.9585 -179.9864 0.0173 -0.0069 179.9616 179.968 -0.0176 0.0235 -179.9962 -179.9768 0.0088 -0.004 179.982 -0.0257 179.9667 0.0108 -179.9577 -0.0196 -179.9999 0.0089 -179.9772 -179.99 0.0168 0.0062 -179.9869 -0.0159 179.9558 -179.9328 0.0389 0.0273 -179.9904 179.9807 -0.037 179.9921 -0.0205 0.0208 -179.9918 -179.7185 60.1949 -59.7847 60.3845 -59.7021 -179.6817 -59.8032 -179.8899 60.1306 -60.2071 179.9933 61.5198 58.9228 -60.8769 -179.3504 178.4961 58.6964 -59.7771 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|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-06 187 234 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 39 39 39 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= 15931 NPrTT= 79930 LenC2= 10711 LenP2D= 32270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.82D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00230 0.00272 0.00413 0.00477 0.01079 0.01337 0.01530 0.01534 0.01534 0.01535 0.01535 0.01536 0.01539 0.01542 0.02034 0.02073 0.02078 0.02094 0.02298 0.02405 0.02428 0.02442 0.02449 0.02451 0.02501 0.04299 0.04663 0.04939 0.05165 0.05220 0.05387 0.05488 0.05636 0.05676 0.05819 0.10424 0.11023 0.11168 0.11274 0.13246 0.13463 0.13576 0.13617 0.15925 0.15992 0.15998 0.15999 0.16000 0.16000 0.16001 0.16018 0.18826 0.20929 0.21738 0.22122 0.22243 0.24102 0.24755 0.24807 0.24969 0.24985 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25001 0.25127 0.25262 0.25931 0.26299 0.27022 0.29794 0.30268 0.32316 0.33905 0.33977 0.34114 0.34154 0.34174 0.34206 0.34253 0.34318 0.39709 0.42669 0.43696 0.43712 0.43776 0.45857 0.45861 0.45864 0.45869 0.45874 0.45879 0.45882 0.45939 0.50165 0.51551 0.51796 0.51907 0.52223 0.55366 0.55958 0.56376 0.56573 0.56583 0.56899 0.57219 0.58749 RFO step: Lambda=-3.74342831D-08. 1 2 0.00148563 0.00000056 0.00000020 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.59374 3.58728 3.59364 3.43258 2.80817 2.60406 2.57152 2.60466 2.57048 2.60998 2.56621 2.60000 2.57555 2.60729 2.59405 2.58829 2.59820 2.58534 2.58772 1.92099 1.92140 2.58774 1.92134 1.92119 2.58772 1.92147 1.92058 2.58945 1.92090 1.92058 2.89118 2.08589 2.08707 2.87636 2.08305 2.08779 2.07948 2.08041 2.09108 2.08628 1.70614 1.75173 2.04092 1.99025 1.98996 1.98256 1.98684 1.99271 1.99104 2.08247 2.07514 2.12557 2.07797 2.08114 2.12406 2.07314 2.08333 2.12670 2.07933 2.07994 2.12389 1.88530 1.88754 1.89098 1.93892 1.94767 1.91166 1.93855 1.90249 1.87447 1.93653 1.89822 1.91246 1.88500 1.87869 1.87743 1.95798 1.96112 1.90008 1.85801 1.89977 1.91172 1.93972 1.95784 1.89580 1.99881 2.07472 2.20965 1.99794 2.06850 2.21674 2.19215 2.04047 2.05057 2.19166 2.03883 2.05270 2.19788 2.03810 2.04720 2.19130 2.03942 2.05246 -3.05434 -0.95433 1.11636 -2.63827 1.50599 -0.56465 -3.10369 -0.98610 1.05888 3.13942 -0.00203 3.11553 -1.07538 0.99507 -3.13344 0.01100 -3.14133 0.00010 0.00052 -3.14156 3.14053 -0.00090 0.00122 -3.14050 3.14060 -0.00412 0.00099 -3.14063 -3.14051 0.00433 -0.00143 3.14073 -0.00024 -3.14134 -0.00070 3.14102 0.00137 -3.14019 -0.00113 3.13990 -3.14018 0.00097 -0.00095 3.14020 0.00289 -3.13882 3.14023 -0.00148 0.00419 -3.13743 3.13908 -0.00254 -3.13978 0.00234 -0.00597 3.13614 -3.12762 1.08795 -1.05969 1.08807 -0.97955 -3.12719 -1.05079 -3.11841 1.01713 -1.15267 3.06433 0.93813 0.96644 -1.09975 3.05724 3.07124 1.00505 -1.12115 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 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 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00000 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 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00008 0.00004 0.00011 0.00000 0.00003 0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 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0.00001 -0.00018 0.00010 -0.00005 0.00011 -0.00010 -0.00010 0.00015 -0.00003 0.00014 -0.00013 0.00004 -0.00014 0.00000 -0.00001 0.00013 -0.00011 0.00008 -0.00014 0.00005 0.00016 -0.00007 0.00011 -0.00012 0.00019 0.00020 0.00012 0.00021 0.00022 0.00014 0.00017 0.00019 0.00010 -0.00074 -0.00076 -0.00063 -0.00074 -0.00076 -0.00063 -0.00075 -0.00077 -0.00064 3.59372 3.58727 3.59367 3.43262 2.80815 2.60410 2.57153 2.60474 2.57049 2.61005 2.56623 2.60005 2.57557 2.60734 2.59409 2.58835 2.59825 2.58539 2.58765 1.92099 1.92141 2.58767 1.92135 1.92119 2.58767 1.92147 1.92059 2.58940 1.92091 1.92058 2.89126 2.08589 2.08708 2.87636 2.08304 2.08783 2.07945 2.08043 2.09108 2.08631 1.70609 1.75178 2.04088 1.99021 1.98991 1.98251 1.98677 1.99265 1.99098 2.08248 2.07514 2.12556 2.07801 2.08112 2.12405 2.07311 2.08336 2.12669 2.07932 2.07997 2.12387 1.88531 1.88753 1.89096 1.93890 1.94767 1.91169 1.93864 1.90242 1.87445 1.93658 1.89819 1.91244 1.88492 1.87869 1.87742 1.95803 1.96110 1.90013 1.85815 1.89972 1.91172 1.93971 1.95788 1.89569 1.99874 2.07473 2.20971 1.99792 2.06845 2.21681 2.19218 2.04043 2.05057 2.19171 2.03881 2.05267 2.19792 2.03808 2.04719 2.19137 2.03939 2.05243 -3.05424 -0.95425 1.11646 -2.63825 1.50594 -0.56462 -3.10342 -0.98580 1.05923 3.13877 -0.00311 3.11581 -1.07507 0.99521 -3.13361 0.01098 -3.14147 0.00042 0.00032 -3.14158 3.14079 -0.00112 0.00121 -3.14035 3.14073 -0.00417 0.00095 -3.14046 -3.14063 0.00439 -0.00140 3.14051 -0.00023 -3.14152 -0.00060 3.14096 0.00148 -3.14029 -0.00123 3.14004 -3.14021 0.00111 -0.00107 3.14025 0.00275 -3.13882 3.14022 -0.00135 0.00407 -3.13735 3.13894 -0.00249 -3.13962 0.00227 -0.00586 3.13603 -3.12743 1.08815 -1.05958 1.08828 -0.97932 -3.12706 -1.05062 -3.11822 1.01723 -1.15341 3.06357 0.93751 0.96570 -1.10051 3.05661 3.07049 1.00428 -1.12179 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000010 0.004727 0.001486 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.910855e-08 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 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 14 15 16 18 17 19 18 20 18 21 19 22 19 23 20 21 22 23 20 32 33 21 34 35 22 36 37 23 38 39 16 24 25 17 26 27 28 29 30 31 1.9017 1.8983 1.9017 1.8164 1.486 1.378 1.3608 1.3783 1.3602 1.3811 1.358 1.3759 1.3629 1.3797 1.3727 1.3697 1.3749 1.3681 1.3694 1.0165 1.0168 1.3694 1.0167 1.0166 1.3694 1.0168 1.0163 1.3703 1.0165 1.0163 1.5299 1.1038 1.1044 1.5221 1.1023 1.1048 1.1004 1.1009 1.1065 1.104 -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 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 14 16 17 18 18 19 19 20 22 20 20 32 21 21 34 22 22 36 23 23 38 1 1 1 16 16 24 1 1 1 17 17 26 2 2 2 14 14 28 3 3 3 15 15 30 2 2 4 3 3 6 4 4 8 5 5 8 6 6 9 7 7 9 1 2 3 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 18 19 20 21 22 23 21 23 32 33 33 34 35 35 36 37 37 38 39 39 16 24 25 24 25 25 17 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 4 5 5 6 7 7 8 10 10 8 11 11 9 12 12 9 13 13 97.7546 100.3669 116.936 114.0328 114.0163 113.5921 113.8378 114.1736 114.0782 119.3169 118.8966 121.7864 119.0591 119.2408 121.6996 118.782 119.366 121.8509 119.1366 119.172 121.6898 108.0196 108.1481 108.3453 111.0918 111.5932 109.5299 111.0706 109.0048 107.399 110.955 108.7599 109.5758 108.0025 107.6408 107.5686 112.184 112.364 108.8665 106.4562 108.849 109.5333 111.1379 112.176 108.6211 114.5236 118.8728 126.6037 114.4735 118.5164 127.0099 125.6007 116.9101 117.4892 125.5729 116.8163 117.6108 125.9294 116.7747 117.2959 125.5522 116.8504 117.5974 -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|-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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 15 15 15 14 14 14 18 18 18 16 16 19 19 19 17 17 20 20 18 18 21 21 18 18 22 22 19 19 23 23 19 19 21 21 20 20 23 23 22 22 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 1 1 1 24 24 24 25 25 25 1 1 1 26 26 26 27 27 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 14 14 14 15 15 15 16 16 16 18 18 17 17 17 19 19 18 18 20 20 18 18 21 21 19 19 22 22 19 19 23 23 20 20 21 21 22 22 23 23 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 16 24 25 17 26 27 14 28 29 4 5 15 30 31 6 7 2 5 8 10 2 4 8 11 3 7 9 12 3 6 9 13 4 10 5 11 6 12 7 13 4 8 4 8 5 8 5 8 6 9 6 9 7 9 7 9 2 28 29 2 28 29 2 28 29 3 30 31 3 30 31 3 30 -175.0009 -54.6788 63.9626 -151.1619 86.2868 -32.3521 -177.8282 -56.4993 60.6691 179.8754 -0.1161 178.5067 -61.6148 57.0131 -179.5327 0.6305 -179.9848 0.006 0.0296 -179.9982 179.939 -0.0514 0.0699 -179.9374 179.9434 -0.2362 0.0566 -179.945 -179.9377 0.2483 -0.0818 179.9507 -0.0136 -179.9857 -0.0403 179.9671 0.0786 -179.9197 -0.0645 179.9027 -179.9192 0.0553 -0.0543 179.9203 0.1655 -179.8412 179.9219 -0.0849 0.2398 -179.7617 179.8559 -0.1456 -179.896 0.1339 -0.3422 179.6877 -179.1993 62.335 -60.716 62.3418 -56.1239 -179.1749 -60.2061 -178.6717 58.2772 -66.0429 175.573 53.7512 55.3728 -63.0112 175.1669 175.969 57.585 -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|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.30339999999984 AuxInfo=1/0/N:17,15,14,16,22,23,20,21,19,18,12,13,10,11,9,8,6,7,4,5,3,1,2/E:(5,6)(7,8)(11,12)(13,14)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.2,19.2,20.2/rA:39SSON2N2N2N2N2N2NNNNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s1;s1;s2s14;s3s15;s2s4s5;s3s6s7;s4s8s10;s5s8s11;s6s9s12;s7s9s13;s14;s14;s15;s15;s16;s16;s17;s17;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.388363 0.000000 3.089706 7.278699 0.000000 6.695974 2.668795 9.534620 0.000000 5.392470 2.668714 8.345299 2.399481 0.000000 5.081959 9.186999 2.313500 11.187000 9.921827 0.000000 4.977447 9.323588 2.313524 11.635768 10.232964 2.399528 0.000000 7.678997 4.461952 10.519244 2.399467 2.399603 11.927331 12.470336 0.000000 6.879428 11.201664 4.056174 13.307649 11.857389 2.399591 2.399493 13.946993 0.000000 8.913160 5.012452 11.678607 2.344873 4.093107 13.165012 13.797320 2.345402 15.331761 0.000000 6.974468 5.012397 9.737668 4.092925 2.344893 11.005097 11.419276 2.345341 12.795394 4.690307 0.000000 7.309588 11.305399 4.657821 13.106603 11.801954 2.345038 4.092926 13.648730 2.345113 14.933296 12.628444 0.000000 7.167586 11.521785 4.657835 13.849120 12.310148 4.093014 2.345025 14.566310 2.345081 16.010015 13.327676 4.689767 0.000000 1.806918 2.743572 4.622481 5.264515 4.397738 6.685276 6.610362 6.637384 8.582061 7.572196 6.400604 8.921234 8.811379 0.000000 1.819084 5.465592 2.411737 7.989849 6.972786 4.721163 4.129144 9.261976 6.300788 10.277060 8.710443 7.065924 6.299703 2.741681 0.000000 2.734473 1.817908 5.707232 3.979715 2.903461 7.542235 7.706747 5.139070 9.511740 6.232536 4.935959 9.640581 9.891517 1.521956 4.140631 0.000000 2.764289 6.890702 1.421590 9.344944 8.146761 3.599106 2.619942 10.441742 4.865446 11.594611 9.667883 5.901335 4.787897 4.147256 1.520607 5.419494 0.000000 5.513243 1.788936 8.445110 1.339160 1.339147 10.139769 10.470997 2.673016 12.180886 3.532008 3.531935 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2.735387 1.104811 4.238534 2.149198 6.913882 4.555316 9.197540 8.497448 6.834710 6.183564 2.783864 2.532605 1.803264 0.000000 3.002892 2.468926 6.010402 4.266138 2.706081 7.714856 8.053710 5.074700 9.776874 6.410778 4.488131 9.728042 10.244536 2.196137 4.567133 1.100412 5.789658 2.964430 7.236973 5.110667 3.979308 9.002983 9.284063 2.533198 3.117120 4.745794 4.776237 0.000000 2.990445 2.468243 6.090503 4.298433 2.766769 7.847582 7.766061 5.131150 9.597048 6.450511 4.557438 9.878871 9.756180 2.198741 4.626054 1.100904 5.628950 3.002474 7.195077 5.154777 4.042800 9.027105 8.964974 3.114136 2.557135 5.186033 4.640038 1.790635 0.000000 3.824582 7.697465 2.120189 10.330434 9.164309 3.993224 2.670552 11.592752 4.991117 12.660801 10.794177 6.181799 4.616323 4.961605 2.180828 6.344914 1.106550 9.158423 2.733582 11.455013 10.475748 4.911739 3.980801 5.051952 4.879925 2.553722 2.486823 6.705386 6.575389 0.000000 2.985389 6.998734 2.127008 9.507163 8.149361 3.977947 2.623331 10.565227 4.947830 11.786260 9.630402 6.158157 4.557595 4.331626 2.191850 5.493783 1.104012 8.282464 2.710590 10.539495 9.403432 4.883025 3.929752 4.807247 4.190608 3.105681 2.544183 5.940388 5.448777 1.795399 0.000000 9.954250 5.945759 13.085618 3.267987 4.695418 14.742603 14.935316 2.522581 16.674966 1.016544 4.789346 16.612024 16.940656 8.570900 11.413602 7.206336 12.665355 4.360412 14.260870 2.066807 3.876304 15.960144 16.132845 8.782723 8.817313 11.649423 11.236845 7.143621 7.188596 13.515989 12.590379 0.000000 9.414225 5.044277 12.561475 2.507523 4.678682 14.404344 14.404458 3.265704 16.316928 1.016763 5.577180 16.419815 16.420796 7.813471 10.664495 6.631740 11.985048 3.853103 13.798736 2.062664 4.362127 15.661896 15.666451 7.919270 7.937386 10.880734 10.349157 6.737208 6.768787 12.739393 11.950443 1.776530 0.000000 6.325831 5.133382 8.976296 4.680422 2.509956 10.050785 10.719120 3.264995 11.939771 5.577634 1.016730 11.548530 12.653252 6.021889 8.191613 4.588804 9.056751 3.854899 9.888194 4.363965 2.064320 11.116176 11.695275 6.593419 6.657243 8.512946 8.514409 4.085105 4.156610 10.115759 8.920493 5.759234 6.419124 0.000000 7.979318 6.000646 10.722704 4.696253 3.269346 11.822888 12.474270 2.522011 13.709397 4.789790 1.016650 13.293104 14.393812 7.442950 9.812986 5.935343 10.747893 4.361254 11.657111 3.878718 2.066122 12.885920 13.457582 7.944340 8.007984 10.111855 10.052145 5.488114 5.557186 11.789436 10.603908 4.675862 5.759408 1.775844 0.000000 7.195650 11.538663 4.713401 13.607873 11.575172 2.501561 4.675091 13.815071 3.265279 15.634854 12.075165 1.016799 5.576100 9.049539 7.042238 9.690660 6.137192 12.261066 3.843540 14.279216 12.468212 2.061511 4.360061 9.251417 9.588365 6.961675 8.070466 9.381896 9.689304 6.454935 6.439688 16.219257 16.078826 11.108326 12.830415 0.000000 8.267561 12.726205 5.542618 14.869936 12.850108 3.264548 4.690599 15.121221 2.520775 16.933021 13.373300 1.016328 4.786681 10.149391 7.951872 10.873854 6.791874 13.514780 4.350665 15.571418 13.765578 2.067134 3.872905 10.429057 10.541583 8.007150 8.883019 10.693595 10.780754 6.952594 6.922676 17.532066 17.362451 12.396011 14.131719 1.776929 0.000000 8.230610 12.500282 5.591505 14.905972 13.276587 4.699926 3.268250 15.647764 2.519976 17.113799 14.297903 4.787069 1.016496 9.840075 7.397512 10.876481 5.876292 13.632858 4.359930 15.822385 14.384934 3.878744 2.065744 10.260539 9.729382 7.859024 7.848892 11.164663 10.669124 5.610777 5.551651 17.843335 17.363727 13.429042 15.169519 5.756827 4.671676 0.000000 7.138820 11.195822 4.793922 13.663312 12.219698 4.687630 2.512443 14.599493 3.264449 15.904240 13.452931 5.576762 1.016325 8.569095 6.158664 9.696192 4.663684 12.440709 3.859468 14.654573 13.395406 4.364933 2.065968 8.990793 8.327433 6.728087 6.433427 10.109215 9.519238 4.304386 4.241206 16.680269 16.082091 12.651707 14.367245 6.418580 5.756653 1.775271 0.000000 0.5818751 0.0489164 0.0464470 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= 242 242 242 242 242 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15931 NPrTT= 79930 LenC2= 10540 LenP2D= 31748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.25D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 244 244 244 244 244 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1807.67249546934 -1807.72880447102 -0.056309001678 -1808.10686635688 -0.378061885861 -1808.10040073313 0.006465623750 -1808.12041090437 -0.020010171241 -1808.12249958307 -0.002088678697 -1808.12260983816 -0.000110255084 -1808.12261601735 -0.000006179198 -1808.12300534930 -0.000389331942 -1808.12300547873 -0.000000129438 -1808.12300553512 -0.000000056382 -1808.12300595383 -0.000000418718 -1808.12300596754 -0.000000013710 -1808.12300596812 -0.000000000578 -1808.12300596821 -0.000000000087 -1808.12300596822 -0.000000000017 -1808.12300597 16 1.802763191516e+03 -8.258436728244e+03 2.646369770294e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763115423. IVT= 254372 IEndB= 254372 NGot= 4160749568 MDV= 3408492826 LenX= 3408492826 LenY= 3408415101 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.82341901e-01 3.21285048e-01 7.28061262e-01 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 16 16 8 7 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007624732 0.037226829 0.017823092 -0.012444782 -0.027341440 -0.018011915 -0.000760103 0.025741565 -0.020984005 0.004389053 -0.018179335 -0.012199957 0.015969873 -0.001791754 0.007724550 -0.024429407 -0.003286898 -0.011118318 -0.009943443 -0.015090242 0.005908757 -0.013494674 0.014447731 0.004204544 0.019593474 0.005977470 0.006062460 0.026808589 -0.001068217 0.017251525 -0.004214241 -0.021213810 -0.023165213 -0.008957564 -0.026142639 0.015675079 -0.019636425 0.012247960 -0.020708509 -0.017869917 -0.015024229 -0.008640310 0.010943237 -0.004765225 -0.013812840 0.017025597 0.013383015 0.013919460 -0.010621743 -0.025767576 0.018044949 0.019096032 -0.014071811 -0.003478740 -0.011633095 -0.004061631 -0.002641292 -0.060401720 0.004471675 -0.033021641 0.004535775 0.049425316 0.048768956 0.017844173 0.052359695 -0.031784396 0.044428910 -0.022332489 0.042379159 -0.000564940 -0.003054358 -0.006584746 -0.003228981 -0.006777585 0.002472397 0.000103270 -0.003808778 -0.006766580 0.001558664 -0.006282372 0.003847699 0.000830965 0.004143316 -0.001647760 -0.001221312 0.003055083 0.003290075 0.004993960 -0.005000828 0.001632351 0.003691713 0.000416578 0.004852062 -0.002584610 0.004425291 0.002326538 0.001140763 -0.004399253 -0.003522829 0.005004051 -0.001541710 0.001848496 -0.004741714 0.002988489 -0.000323896 -0.004938202 0.000668732 -0.003139671 0.004897524 0.000669641 0.002215648 0.004124777 0.003477842 -0.000444203 -0.002918259 -0.004124049 0.001749026 0.060401720 0.016760437 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1808.15250629807 -1808.15253648994 -0.000030191867 -1808.15253654220 -0.000000052255 -1808.15253663003 -0.000000087834 -1808.15253667900 -0.000000048973 -1808.15253668073 -0.000000001725 -1808.15253668076 -0.000000000027 -1808.15253668080 -0.000000000049 -1808.15253668 8 1.801593382023e+03 -8.193052542886e+03 2.614678354909e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763115423. IVT= 254372 IEndB= 254372 NGot= 4160749568 MDV= 3408492826 LenX= 3408492826 LenY= 3408415101 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= 38781 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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 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 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 -88.088973 -88.068859 -18.796514 -14.022911 -14.022679 -14.021646 -14.019108 -13.995674 -13.994586 -13.994553 -13.993672 -13.992313 -13.989396 -10.019054 -10.013354 -10.012937 -10.012234 -10.010272 -9.993024 -9.956399 -9.927444 -9.926557 -9.924656 -7.690297 -7.669361 -5.713523 -5.708074 -5.700035 -5.692990 -5.688476 -5.677667 -0.992326 -0.947705 -0.936923 -0.877516 -0.876794 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74107 1.22732 0.97802 1.00861 1.07522 0.88583 1.78764 1.79618 1.81055 0.21287 0.21182 0.20946 0.55756 0.66416 0.84977 0.32966 0.56332 0.90484 0.74108 1.22729 0.97844 1.00709 1.08831 0.84620 1.78855 1.79682 1.80939 0.21202 0.21107 0.20934 0.57795 0.67969 0.83740 0.28477 0.56619 0.89182 1.13237 0.85930 0.95307 0.88487 1.08801 1.10174 1.23651 0.26924 0.26817 0.41705 1.15968 0.83041 0.88110 0.72266 0.91244 1.09729 0.94232 -0.09250 0.28517 0.31472 1.15967 0.83041 0.87797 0.72631 1.09820 0.92290 0.93661 0.25902 -0.07113 0.30954 1.15968 0.83040 0.88248 0.72478 0.96129 0.97375 1.01976 0.09473 0.11682 0.31303 1.15964 0.83046 0.87670 0.72416 0.93661 1.07603 0.95388 0.07262 0.31240 0.21133 1.15966 0.83047 0.87963 0.71233 1.01110 0.99554 0.95311 0.13607 0.12614 0.32353 1.15966 0.83047 0.87904 0.71541 1.07580 0.93274 0.95194 0.32123 0.06445 0.20305 1.15907 0.83135 0.82419 0.72024 0.95976 1.01028 1.18578 0.18058 0.20469 0.51054 1.15907 0.83134 0.82427 0.71973 1.00262 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0.50930 0.22932 0.50949 0.23308 0.50835 0.21737 0.50784 0.25080 0.50591 0.20602 0.50689 0.21002 0.51134 0.25951 0.50928 0.25000 0.48802 0.17838 0.48701 0.17492 0.48727 0.17577 0.48790 0.17728 0.48684 0.17389 0.48838 0.17952 0.48794 0.17760 0.48825 0.17896 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S O N N N N N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H 0.186117 0.246581 -0.210325 -0.053293 -0.049497 -0.076730 -0.153823 -0.127587 -0.133794 -0.586462 -0.585262 -0.586478 -0.588567 -0.645685 -0.656194 -0.591870 -0.227501 -0.264485 0.111040 0.050111 0.065430 0.038611 0.082108 0.261376 0.257427 0.274284 0.241357 0.288064 0.283095 0.229158 0.240711 0.333605 0.338069 0.336965 0.334824 0.339273 0.332103 0.334454 0.332791 0.00000 4.78047155e-01 2.64732905e-01 7.38661326e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2151 0.6729 1.8775 2.3354 -90.0482 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0.000000191 0.000009507 0.000005161 0.000008947 -0.000017496 0.000031526 -0.000021815 -0.000011197 0.000020923 -0.000033831 -0.000017833 0.000027609 -0.000028614 0.000027750 0.000015480 0.000017208 -0.000038702 0.000003938 -0.000011813 -0.000000286 0.000028414 0.000025461 0.000007378 0.000014106 -0.000025142 0.000020987 -0.000008803 -0.000008471 -0.000001131 0.000005867 0.000001929 0.000003243 0.000000050 0.000002670 -0.000010631 0.000008035 0.000002071 -0.000002256 -0.000012671 -0.000002970 -0.000005877 -0.000008973 0.000005597 0.000004547 -0.000001339 0.000010826 0.000002342 -0.000000357 0.000010402 0.000004976 0.000000529 0.000012927 -0.000000496 -0.000002448 0.000002231 -0.000001276 -0.000004481 0.000002448 0.000000967 0.000003207 0.000003365 -0.000001755 -0.000001730 0.000002354 -0.000002018 0.000000402 -0.000003618 0.000000391 0.000005404 -0.000003795 0.000003288 0.000003262 -0.000000670 0.000003613 0.000001439 -0.000000338 340.30339999999984 AuxInfo=1/0/N:17,15,14,16,22,23,20,21,19,18,12,13,10,11,9,8,6,7,4,5,3,1,2/E:(5,6)(7,8)(11,12)(13,14)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.2,19.2,20.2/rA:39SSON2N2N2N2N2N2NNNNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s1;s1;s2s14;s3s15;s2s4s5;s3s6s7;s4s8s10;s5s8s11;s6s9s12;s7s9s13;s14;s14;s15;s15;s16;s16;s17;s17;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000079431 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C10H16N10OS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.30339999999984 0 1 AuxInfo=1/0/N:17,15,14,16,22,23,20,21,19,18,12,13,10,11,9,8,6,7,4,5,3,1,2/E:(5,6)(7,8)(11,12)(13,14)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.2,19.2,20.2/rA:39SSON2N2N2N2N2N2NNNNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s1;s1;s2s14;s3s15;s2s4s5;s3s6s7;s4s8s10;s5s8s11;s6s9s12;s7s9s13;s14;s14;s15;s15;s16;s16;s17;s17;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1650.inp" -scrdir="/scratch/" chk=000079431-Freq.chk nprocshared=8 mem=31GB #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 000079431 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 32 32 16 14 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 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| 0.000087 0.000026 0.102025 0.027686 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.563159e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1968.6282708828 278 640 278 93 93 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 39 39 39 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.30339999999984 AuxInfo=1/0/N:17,15,14,16,22,23,20,21,19,18,12,13,10,11,9,8,6,7,4,5,3,1,2/E:(5,6)(7,8)(11,12)(13,14)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.2,19.2,20.2/rA:39SSON2N2N2N2N2N2NNNNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s1;s1;s2s14;s3s15;s2s4s5;s3s6s7;s4s8s10;s5s8s11;s6s9s12;s7s9s13;s14;s14;s15;s15;s16;s16;s17;s17;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.517123 0.000000 3.164202 7.619760 0.000000 6.917915 2.683866 10.069196 0.000000 5.425177 2.745148 8.492772 2.430929 0.000000 5.121033 9.615675 2.300757 11.900443 10.063929 0.000000 5.087387 9.458748 2.355789 11.923019 10.347338 2.435132 0.000000 7.870911 4.550222 10.930615 2.446828 2.446322 12.437785 12.771890 0.000000 6.989524 11.482320 4.106808 13.813275 11.997518 2.450181 2.443437 14.370301 0.000000 9.177531 5.023243 12.324198 2.341669 4.107606 14.062882 14.175772 2.344097 15.989552 0.000000 6.981154 5.087903 9.773184 4.108291 2.342902 10.956548 11.548078 2.343009 12.859889 4.685016 0.000000 7.328841 11.775681 4.638019 13.927591 11.931662 2.337865 4.103831 14.217693 2.343572 16.001649 12.514107 0.000000 7.286626 11.530145 4.696118 13.965778 12.390552 4.113940 2.342884 14.777479 2.342281 16.192936 13.499721 4.683775 0.000000 1.901725 2.784866 4.870760 5.379647 4.420281 6.963060 6.725849 6.766723 8.792550 7.708824 6.428396 9.203871 8.860343 0.000000 1.898310 5.626499 2.409678 8.238086 7.084387 4.702140 4.201082 9.502813 6.377610 10.563797 8.806134 7.039310 6.404416 2.862578 0.000000 2.785208 1.901672 5.941814 4.132923 2.896295 7.819343 7.819712 5.274534 9.716361 6.402320 4.924504 9.929452 9.931946 1.529947 4.246176 0.000000 2.828070 6.960836 1.486017 9.533711 8.217936 3.659110 2.704872 10.658135 4.983794 11.842976 9.760604 5.955853 4.882595 4.190291 1.522104 5.467160 0.000000 5.630358 1.816441 8.780740 1.360791 1.360239 10.566044 10.643765 2.734560 12.484728 3.547538 3.548179 12.575770 12.702517 4.219388 7.056115 2.856399 8.311403 0.000000 4.390297 8.888746 1.378012 11.297163 9.619004 1.357977 1.362922 12.042101 2.729285 13.526760 10.740234 3.538170 3.549172 6.155934 3.699252 7.167133 2.441803 9.989000 0.000000 7.890947 3.954462 11.028123 1.378328 2.738296 12.724113 12.883653 1.372711 14.653777 1.369362 3.559020 14.643611 14.910495 6.515114 9.352187 5.139537 10.599731 2.297666 12.212313 0.000000 6.697009 3.996516 9.692846 2.738995 1.381143 11.124078 11.524325 1.369665 13.053865 3.557455 1.369373 12.868548 13.530286 5.794198 8.412143 4.266633 9.501657 2.299357 10.767832 2.302211 0.000000 6.382993 10.890941 3.531778 13.155777 11.267450 1.375859 2.734494 13.620374 1.374907 15.299582 12.050743 1.369364 3.559831 8.238571 5.934187 9.079889 4.729174 11.813349 2.287494 13.952280 12.289709 0.000000 6.362974 10.765159 3.572559 13.179647 11.511926 2.743730 1.379717 13.913725 1.368102 15.402094 12.565852 3.555253 1.370279 8.055425 5.573567 9.085133 4.084022 11.883710 2.298070 14.094355 12.637657 2.301502 0.000000 2.478427 2.987813 5.070710 5.576198 4.877969 7.196501 7.067440 7.121711 9.135618 7.891373 6.944091 9.457034 9.270062 1.103805 2.935166 2.185079 4.426787 4.528898 6.426187 6.765714 6.236370 8.520769 8.423371 0.000000 2.481622 2.975064 5.181348 5.595109 4.920480 7.359590 6.749617 7.167477 8.960248 7.919343 7.004801 9.635574 8.736761 1.104431 3.030387 2.191846 4.221466 4.552783 6.395559 6.797835 6.287006 8.566937 8.083514 1.803671 0.000000 2.486261 5.909743 2.624190 8.489862 7.394036 4.769753 4.636846 9.776859 6.641519 10.797498 9.113664 7.060957 6.891824 3.271409 1.102303 4.616712 2.175309 7.339365 3.948824 9.606772 8.709021 6.059054 5.966542 2.981222 3.647148 0.000000 2.465452 5.327212 3.373767 7.999716 7.132125 5.671080 4.807992 9.490501 7.131823 10.340656 9.036274 8.004374 6.835050 2.735387 1.104811 4.238533 2.149198 6.913881 4.555317 9.197540 8.497448 6.834710 6.183564 2.783864 2.532605 1.803264 0.000000 3.002891 2.468926 6.010401 4.266138 2.706082 7.714855 8.053709 5.074701 9.776874 6.410778 4.488132 9.728041 10.244535 2.196136 4.567134 1.100412 5.789657 2.964431 7.236973 5.110668 3.979309 9.002983 9.284063 2.533197 3.117119 4.745793 4.776236 0.000000 2.990445 2.468242 6.090502 4.298433 2.766768 7.847581 7.766062 5.131150 9.597048 6.450510 4.557438 9.878871 9.756180 2.198741 4.626055 1.100904 5.628950 3.002473 7.195078 5.154777 4.042800 9.027106 8.964975 3.114137 2.557135 5.186033 4.640038 1.790635 0.000000 3.824582 7.697465 2.120188 10.330435 9.164309 3.993223 2.670551 11.592752 4.991117 12.660801 10.794178 6.181799 4.616323 4.961605 2.180828 6.344914 1.106550 9.158423 2.733582 11.455013 10.475748 4.911739 3.980801 5.051952 4.879925 2.553722 2.486823 6.705385 6.575389 0.000000 2.985389 6.998733 2.127008 9.507163 8.149360 3.977948 2.623332 10.565226 4.947830 11.786260 9.630402 6.158158 4.557595 4.331626 2.191850 5.493783 1.104012 8.282463 2.710591 10.539495 9.403431 4.883025 3.929753 4.807248 4.190608 3.105680 2.544182 5.940387 5.448777 1.795399 0.000000 9.954250 5.945759 13.085618 3.267987 4.695418 14.742603 14.935316 2.522581 16.674966 1.016544 4.789346 16.612024 16.940656 8.570900 11.413603 7.206336 12.665355 4.360412 14.260870 2.066806 3.876303 15.960144 16.132845 8.782723 8.817312 11.649423 11.236844 7.143621 7.188596 13.515989 12.590379 0.000000 9.414225 5.044277 12.561475 2.507523 4.678682 14.404344 14.404458 3.265704 16.316928 1.016763 5.577181 16.419815 16.420796 7.813470 10.664495 6.631739 11.985048 3.853103 13.798736 2.062664 4.362127 15.661896 15.666451 7.919269 7.937385 10.880734 10.349156 6.737209 6.768787 12.739393 11.950442 1.776530 0.000000 6.325831 5.133382 8.976296 4.680422 2.509957 10.050785 10.719121 3.264995 11.939771 5.577634 1.016731 11.548530 12.653252 6.021889 8.191614 4.588805 9.056751 3.854899 9.888195 4.363966 2.064321 11.116176 11.695275 6.593420 6.657243 8.512946 8.514408 4.085106 4.156610 10.115758 8.920493 5.759234 6.419124 0.000000 7.979318 6.000646 10.722704 4.696253 3.269347 11.822888 12.474270 2.522011 13.709397 4.789790 1.016650 13.293104 14.393812 7.442951 9.812987 5.935343 10.747893 4.361254 11.657112 3.878718 2.066122 12.885920 13.457582 7.944340 8.007984 10.111855 10.052144 5.488115 5.557186 11.789436 10.603908 4.675862 5.759409 1.775845 0.000000 7.195650 11.538662 4.713400 13.607873 11.575172 2.501560 4.675091 13.815070 3.265279 15.634853 12.075165 1.016799 5.576100 9.049539 7.042238 9.690660 6.137192 12.261065 3.843539 14.279216 12.468212 2.061510 4.360060 9.251417 9.588364 6.961675 8.070465 9.381896 9.689303 6.454934 6.439687 16.219256 16.078826 11.108326 12.830414 0.000000 8.267562 12.726205 5.542619 14.869937 12.850108 3.264549 4.690600 15.121222 2.520775 16.933021 13.373301 1.016329 4.786681 10.149392 7.951872 10.873855 6.791874 13.514780 4.350665 15.571419 13.765579 2.067135 3.872905 10.429058 10.541583 8.007151 8.883019 10.693595 10.780754 6.952594 6.922676 17.532066 17.362451 12.396011 14.131719 1.776930 0.000000 8.230610 12.500282 5.591505 14.905972 13.276587 4.699925 3.268249 15.647764 2.519976 17.113799 14.297903 4.787069 1.016495 9.840075 7.397511 10.876481 5.876292 13.632857 4.359930 15.822385 14.384934 3.878743 2.065744 10.260539 9.729382 7.859024 7.848892 11.164662 10.669124 5.610777 5.551651 17.843334 17.363726 13.429041 15.169518 5.756826 4.671676 0.000000 7.138819 11.195821 4.793922 13.663312 12.219697 4.687630 2.512442 14.599493 3.264449 15.904239 13.452931 5.576761 1.016324 8.569095 6.158664 9.696191 4.663684 12.440709 3.859467 14.654573 13.395406 4.364932 2.065968 8.990793 8.327433 6.728087 6.433427 10.109214 9.519238 4.304386 4.241206 16.680269 16.082090 12.651706 14.367245 6.418579 5.756653 1.775270 0.000000 C10H16N10OS2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.30339999999984 AuxInfo=1/0/N:17,15,14,16,22,23,20,21,19,18,12,13,10,11,9,8,6,7,4,5,3,1,2/E:(5,6)(7,8)(11,12)(13,14)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.2,19.2,20.2/rA:39SSON2N2N2N2N2N2NNNNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s1;s1;s2s14;s3s15;s2s4s5;s3s6s7;s4s8s10;s5s8s11;s6s9s12;s7s9s13;s14;s14;s15;s15;s16;s16;s17;s17;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5818751 0.0489164 0.0464470 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= 15931 NPrTT= 79930 LenC2= 10540 LenP2D= 31748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.25D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 244 244 244 244 244 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1807.71420741166 -1807.75293827136 -0.038730859701 -1808.13399718167 -0.381058910315 -1808.12438419627 0.009612985400 -1808.15049972104 -0.026115524764 -1808.15246524085 -0.001965519808 -1808.15260110826 -0.000135867416 -1808.15260855503 -0.000007446770 -1808.15254156936 0.000066985675 -1808.15254166536 -0.000000096008 -1808.15254167123 -0.000000005862 -1808.15254198019 -0.000000308964 -1808.15254200172 -0.000000021533 -1808.15254200221 -0.000000000482 -1808.15254200220 0.000000000008 -1808.15254200224 -0.000000000044 -1808.15254200 16 1.801593407353e+03 -8.193052629199e+03 2.614678408961e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115879. IVT= 254828 IEndB= 254828 NGot= 4160749568 MDV= 3408492370 LenX= 3408492370 LenY= 3408414645 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= 38781 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 4160748896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762872930. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 5.19D+02 8.86D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 1.86D+02 2.62D+00. 117 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 1.13D+00 9.14D-02. 117 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 6.79D-04 2.00D-03. 100 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 1.51D-07 3.17D-05. 19 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 2.05D-11 3.20D-07. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 2.65D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 590 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.405 10.784 231.410 9.049 -10.834 134.263 530.122 38.017 469.200 27.857 -29.374 237.926 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2105S 2017-06-12T08:53:15.000+02:00 -88.08897 -88.06886 -18.79652 -14.02291 -14.02268 -14.02165 -14.01911 -13.99567 -13.99459 -13.99455 -13.99367 -13.99231 -13.98939 -10.01905 -10.01336 -10.01294 -10.01224 -10.01027 -9.99302 -9.95640 -9.92744 -9.92655 -9.92465 -7.69029 -7.66936 -5.71352 -5.70807 -5.70003 -5.69299 -5.68847 -5.67766 -0.99233 -0.94771 -0.93692 -0.87752 -0.87679 -0.85094 -0.83930 -0.80101 -0.79684 -0.78873 -0.78716 -0.74614 -0.72148 -0.68110 -0.63163 -0.60634 -0.60530 -0.59745 -0.57708 -0.55015 -0.53750 -0.53181 -0.52583 -0.50881 -0.50226 -0.48401 -0.46895 -0.45411 -0.44958 -0.43716 -0.43442 -0.42735 -0.42571 -0.42048 -0.40911 -0.40683 -0.38859 -0.37285 -0.36578 -0.35870 -0.33734 -0.33625 -0.33226 -0.33120 -0.31479 -0.31071 -0.30923 -0.30191 -0.29528 -0.28217 -0.26768 -0.23478 -0.22114 -0.21640 -0.21632 -0.21368 -0.21211 -0.21087 -0.20993 -0.20954 -0.20009 -0.18031 -0.05018 -0.03976 -0.03604 -0.03425 -0.00950 0.00198 0.02653 0.05591 0.06487 0.06578 0.06930 0.07186 0.07980 0.08306 0.08491 0.09081 0.10594 0.10979 0.11378 0.11605 0.11853 0.12049 0.14974 0.15416 0.16477 0.17304 0.17496 0.17895 0.18052 0.18219 0.18649 0.19716 0.20342 0.20633 0.21765 0.22527 0.23755 0.24160 0.24314 0.25173 0.25771 0.26324 0.27118 0.27513 0.27807 0.28061 0.28322 0.28654 0.30134 0.30409 0.31093 0.31519 0.32138 0.33516 0.33935 0.34241 0.34335 0.34899 0.35057 0.35070 0.36569 0.37379 0.38145 0.38716 0.39427 0.39489 0.39789 0.40357 0.41070 0.43063 0.43769 0.45001 0.47227 0.47747 0.48132 0.48436 0.48680 0.49573 0.50606 0.51016 0.51371 0.52998 0.53479 0.53776 0.54686 0.55071 0.56610 0.56981 0.57859 0.58732 0.59157 0.60412 0.62800 0.63150 0.63806 0.64679 0.65619 0.65748 0.67427 0.69968 0.71060 0.71267 0.71535 0.72068 0.74090 0.75036 0.76690 0.78877 0.80507 0.80942 0.82137 0.82919 0.83624 0.83806 0.84137 0.86040 0.86442 0.89001 0.89951 0.91571 0.91806 0.92393 0.92680 0.92861 0.95038 0.95325 0.95916 0.96890 1.01338 1.01531 1.06301 1.07455 1.08384 1.09389 1.11160 1.12477 1.13090 1.15357 1.16988 1.18394 1.20943 1.28164 1.29491 1.30697 1.33455 1.33842 1.35980 1.38283 1.39346 1.43722 1.44069 1.47780 1.48260 1.74944 5.13020 5.14258 5.16315 5.16727 5.27200 5.30349 7.38168 7.45202 22.37826 22.40460 22.44334 22.44565 22.44837 22.45364 22.49722 22.52688 22.61833 22.63989 31.44422 31.44449 31.45415 31.45593 31.50391 31.50701 31.53075 31.53218 31.55119 31.55196 41.53377 191.61561 191.71003 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S O N N N N N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H 0.186129 0.246581 -0.210314 -0.053281 -0.049535 -0.076747 -0.153833 -0.127612 -0.133851 -0.586455 -0.585273 -0.586472 -0.588593 -0.645665 -0.656231 -0.591840 -0.227541 -0.264491 0.111060 0.050100 0.065495 0.038635 0.082169 0.261369 0.257420 0.274285 0.241367 0.288049 0.283085 0.229175 0.240717 0.333603 0.338064 0.336970 0.334826 0.339275 0.332108 0.334454 0.332795 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 20 21 22 23 S S O N N N N N N N N N N C C C C C C C C C C 0.186129 0.246581 -0.210314 -0.053281 -0.049535 -0.076747 -0.153833 -0.127612 -0.133851 0.085212 0.086524 0.084911 0.078657 -0.126876 -0.140579 -0.020706 0.242351 -0.264491 0.111060 0.050100 0.065495 0.038635 0.082169 0.00000 4.88034229e-01 3.12409535e-01 7.13129876e-01 3.53405395e+02 1.07835432e+01 2.31409905e+02 9.04879391e+00 -1.08336372e+01 1.34262706e+02 -7.5142 -3.4751 0.0006 0.0017 0.0019 1.6861 6.7224 10.1494 16.0225 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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 -4.3408 9.4332 15.8445 19.5094 36.2214 46.5538 59.2262 91.1574 96.1290 105.7301 127.5494 150.4240 181.1146 181.5446 186.0465 191.3159 192.3984 224.5104 244.7602 254.2593 308.3974 313.4534 329.2783 357.3614 409.1938 429.8647 475.5694 482.2096 489.8662 491.4893 496.1076 512.3093 542.0570 546.1196 549.5249 551.8533 552.7126 554.1891 593.2409 603.8240 631.0070 642.7098 657.8137 669.8834 703.9326 709.8525 710.3783 745.6449 775.3315 794.3058 796.0612 827.2603 865.0045 894.6756 901.3333 923.1593 947.6067 957.0730 977.0047 985.7352 1012.6301 1018.9857 1055.4832 1070.0411 1109.2713 1125.3997 1128.2881 1128.4375 1174.8614 1213.6147 1231.9082 1257.3414 1257.5833 1268.7448 1275.2091 1281.6142 1305.7632 1318.1035 1384.3578 1408.0750 1425.4267 1435.4249 1448.0175 1457.2704 1460.7936 1465.4717 1484.2156 1510.9111 1516.9056 1518.6610 1528.2827 1597.6915 1598.0035 1626.6892 1629.6817 3001.1586 3009.2422 3022.0487 3053.3738 3074.6002 3079.2643 3098.7674 3133.1896 3554.5825 3556.3674 3556.4948 3558.7626 3715.1227 3716.0174 3717.2577 3718.4035 6.6109 6.6582 6.9478 4.8376 6.8021 6.0652 2.2448 8.3857 5.6043 4.1245 4.0153 10.1660 5.1763 7.8869 7.3388 5.4547 6.4979 7.1647 5.2303 2.5034 3.2540 2.8619 3.7645 3.6502 4.4564 7.1862 1.2000 1.1939 3.2780 1.2205 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