Gaussian 09 GINC-KIMIK2131 CBGUSER 000078641 EM64L-G09RevD.01 13-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 238.1799999999999 0 1 AuxInfo=1/0/N:19,17,18,15,16,14,10,9,11,8,12,5,6,13,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1/rA:32O1NN2NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s7;s5;s6;s3;s4s9;s1s2s11;s10s12;s8;s8;s15;s16;s17s18;s9;s2;s10;s11;s11;s14;s15;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6499.inp" -scrdir="/scratch/" chk=000078641.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 000078641 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 4 4 4 5 5 5 6 7 8 8 9 9 10 10 11 11 11 12 14 15 15 16 16 17 17 18 18 19 13 6 13 21 7 11 12 31 32 6 7 9 10 8 15 16 12 20 14 22 13 23 24 14 25 17 26 18 27 19 28 19 29 30 1.2319 1.4104 1.3779 1.017 1.2896 1.4467 1.4105 1.0114 1.0114 1.4046 1.4949 1.4047 1.4031 1.4913 1.389 1.3889 1.3943 1.0883 1.3946 1.088 1.5055 1.0956 1.096 1.3906 1.087 1.395 1.0858 1.3949 1.0864 1.3948 1.0862 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 13 7 12 12 31 6 6 7 2 2 5 3 3 5 7 7 15 5 5 12 6 6 14 3 3 3 13 13 23 4 4 9 1 1 2 10 10 12 8 8 17 8 8 18 15 15 19 16 16 19 17 17 18 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 21 21 11 31 32 32 7 9 9 5 10 10 5 8 8 15 16 16 12 20 20 14 22 22 13 23 24 23 24 24 9 14 14 2 11 11 12 25 25 17 26 26 18 27 27 19 28 28 19 29 29 18 30 30 126.9244 116.5212 116.4053 119.0173 119.9974 119.9815 119.8569 122.1401 119.5443 118.0898 124.4327 116.4216 119.1359 124.8324 116.4905 118.6573 119.5821 119.573 120.845 120.5188 120.6021 118.8791 120.7528 120.537 118.6775 108.0918 109.0041 113.2168 108.4554 111.44 106.5141 120.0438 120.0187 119.9308 122.5469 121.0637 116.2667 119.935 119.2881 120.7732 119.5791 122.6021 117.7652 119.5801 121.7542 118.6631 119.994 120.0282 119.9751 120.0005 120.0185 119.9809 120.0013 119.9966 120.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 D76 D77 D78 D79 13 13 21 21 6 6 21 21 11 11 7 7 7 31 31 32 32 7 7 9 9 6 6 9 9 6 6 7 7 2 2 5 5 3 3 5 5 7 7 16 16 7 7 15 15 5 5 20 20 6 6 22 22 3 3 23 23 24 24 4 4 9 9 8 8 26 26 8 8 27 27 15 15 28 28 16 16 29 29 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 6 6 6 13 13 13 13 7 7 11 11 11 12 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 15 15 15 15 16 16 16 16 12 12 12 12 14 14 14 14 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 10 5 10 1 11 1 11 5 8 13 23 24 9 14 9 14 2 10 2 10 3 8 3 8 12 20 12 20 14 22 14 22 15 16 15 16 17 26 17 26 18 27 18 27 4 14 4 14 12 25 12 25 1 2 1 2 1 2 10 25 10 25 19 28 19 28 19 29 19 29 18 30 18 30 17 30 17 30 -25.2724 155.8807 159.3514 -19.4956 173.2602 -10.7321 -11.3589 164.6488 1.9349 -179.7096 -72.4537 169.8526 51.5023 2.7791 -178.1711 178.117 -2.8332 -9.4487 169.3691 176.1167 -5.0655 43.5874 -134.7352 -141.9006 39.7768 2.7623 -177.2708 -171.8967 8.0702 -177.0139 0.8809 4.0749 -178.0304 -148.4559 31.5501 30.0058 -149.9882 -179.9866 2.7378 0.0074 -177.2682 179.9932 0.5887 -0.0007 -179.4052 179.6971 0.6465 -0.2704 -179.321 -0.6895 178.6192 -178.6227 0.686 -108.8429 75.0857 9.2025 -166.8688 126.1387 -49.9327 179.2583 -0.04 -1.6908 179.0109 -0.007 -179.4025 177.3994 -1.9961 -0.0064 -179.8931 179.4166 -0.4702 0.0 -179.89 179.3958 -0.4942 0.0067 179.8967 179.8936 -0.2164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 192 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8949 LenP2D= 29759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.72D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00580 0.01003 0.01212 0.01547 0.01553 0.01603 0.01756 0.01807 0.01896 0.01934 0.01978 0.02038 0.02095 0.02104 0.02134 0.02154 0.02157 0.02157 0.02162 0.02172 0.02176 0.02185 0.02198 0.02228 0.02523 0.02805 0.03110 0.07191 0.07948 0.11478 0.11977 0.14413 0.15805 0.15996 0.15998 0.16000 0.16000 0.16001 0.16003 0.16008 0.16027 0.16052 0.19079 0.21766 0.21975 0.22002 0.22154 0.22431 0.23307 0.23608 0.24248 0.24810 0.24934 0.25028 0.25632 0.28898 0.31467 0.33392 0.34155 0.34272 0.34653 0.35025 0.35098 0.35180 0.35185 0.35259 0.35264 0.35333 0.35600 0.36451 0.41018 0.41619 0.41757 0.42393 0.42976 0.43784 0.44697 0.44852 0.45723 0.45740 0.45863 0.46001 0.46360 0.46508 0.46802 0.47550 0.47702 0.51476 0.67268 0.90370 RFO step: Lambda=-1.12603841D-06. 1 2 3 0.00206963 0.00000375 0.00000000 0.00000232 0.00000194 0.00000194 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 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 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 D75 D76 D77 D78 D79 2.38256 2.69536 2.64729 1.93697 2.49519 2.79640 2.63702 1.91920 1.91882 2.70440 2.83202 2.68203 2.68365 2.83637 2.68588 2.68603 2.68027 2.07067 2.64979 2.07229 2.90277 2.07752 2.10361 2.69646 2.07184 2.66921 2.06929 2.66310 2.06779 2.67158 2.07076 2.67594 2.07069 2.07093 2.21977 2.05303 1.99272 2.07828 2.10971 2.11014 2.06317 2.12425 2.07329 2.08559 2.14190 2.06357 2.07660 2.17467 2.02965 2.07880 2.12645 2.08239 2.07346 2.13219 2.06751 2.08348 2.12213 2.07652 2.08445 1.93561 1.89913 1.95465 1.87475 1.88677 1.91119 2.11275 2.10746 2.06296 2.12077 2.17382 1.98857 2.09808 2.09150 2.09346 2.10359 2.08998 2.08939 2.10520 2.06153 2.11637 2.09839 2.08998 2.09478 2.09844 2.09129 2.09345 2.08722 2.09788 2.09808 -0.78528 2.40758 2.56998 -0.52035 -3.01196 0.13774 -0.07778 3.07193 0.02131 -3.10787 -1.26348 2.96124 0.84597 0.00030 3.13519 3.12216 -0.02614 -0.00627 3.08369 -3.13583 -0.04587 0.72037 -2.43396 -2.43333 0.69552 0.02767 -3.11734 -3.10217 0.03601 3.11675 -0.03894 0.02446 -3.13123 -2.64659 0.44927 0.50670 -2.68063 3.10030 -0.01890 0.00421 -3.11499 -3.10832 0.01933 -0.01106 3.11659 -3.13520 0.01293 0.00984 -3.12521 0.01682 3.14039 -3.11060 0.01296 -1.98171 1.15148 0.09153 -3.05846 2.15237 -0.99762 3.11289 -0.01066 -0.03522 3.12441 0.00575 -3.12699 3.12495 -0.00779 0.00799 -3.13543 -3.11922 0.02054 -0.00892 3.13798 3.12380 -0.01249 0.00209 3.13837 -3.13767 -0.00139 0.00028 0.00017 0.00002 0.00004 0.00007 -0.00015 -0.00006 0.00000 0.00001 0.00010 0.00018 0.00000 -0.00001 0.00006 0.00013 0.00011 0.00014 0.00002 0.00007 0.00003 0.00021 0.00004 0.00010 0.00007 0.00003 0.00004 0.00004 0.00005 0.00001 0.00006 0.00003 0.00006 0.00003 0.00003 0.00005 -0.00006 0.00001 0.00009 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00004 0.00003 -0.00007 0.00019 -0.00012 0.00004 0.00003 -0.00007 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00011 0.00006 -0.00004 -0.00010 -0.00006 0.00004 -0.00002 0.00006 -0.00004 0.00002 0.00005 -0.00007 0.00000 -0.00002 0.00001 0.00004 -0.00005 0.00001 0.00003 -0.00006 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00004 0.00004 0.00003 0.00003 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00015 0.00002 0.00005 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 -0.00007 0.00008 -0.00006 0.00009 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00007 0.00007 -0.00007 -0.00006 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00004 -0.00002 0.00003 0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00007 -0.00013 0.00003 0.00003 0.00006 0.00005 -0.00008 0.00001 0.00001 0.00012 0.00003 0.00007 0.00008 -0.00020 0.00003 0.00006 0.00001 0.00001 -0.00007 0.00002 0.00001 -0.00002 0.00001 0.00010 0.00002 -0.00001 0.00005 0.00000 0.00005 0.00007 0.00001 0.00004 0.00002 0.00001 0.00018 0.00006 -0.00013 -0.00029 0.00003 0.00006 -0.00009 0.00012 -0.00010 -0.00003 0.00007 -0.00007 -0.00002 0.00040 -0.00040 0.00000 -0.00003 -0.00004 0.00004 0.00011 -0.00011 -0.00001 0.00007 -0.00007 0.00000 -0.00003 -0.00029 -0.00019 0.00018 0.00011 0.00024 0.00008 -0.00002 -0.00006 -0.00011 0.00014 -0.00003 -0.00001 0.00004 -0.00003 -0.00003 -0.00010 0.00014 -0.00002 -0.00009 0.00011 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00033 0.00067 -0.00022 0.00011 0.00023 -0.00043 0.00078 0.00013 0.00124 -0.00181 -0.00063 -0.00066 -0.00064 0.00002 -0.00010 -0.00011 -0.00024 0.00051 0.00018 0.00063 0.00029 -0.00137 0.00178 -0.00148 0.00166 -0.00033 -0.00028 -0.00022 -0.00017 -0.00050 -0.00021 -0.00018 0.00010 0.00152 0.00116 -0.00136 -0.00171 0.00003 -0.00041 0.00038 -0.00006 -0.00003 0.00006 -0.00036 -0.00028 0.00012 0.00025 0.00008 0.00020 0.00010 0.00028 -0.00018 0.00000 -0.00034 0.00034 -0.00059 0.00008 -0.00016 0.00052 0.00000 -0.00019 -0.00013 -0.00031 -0.00017 -0.00016 0.00027 0.00028 0.00013 0.00017 0.00004 0.00008 -0.00007 0.00012 -0.00008 0.00011 0.00009 -0.00010 0.00005 -0.00014 0.00014 0.00059 0.00002 0.00005 -0.00006 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2.66930 2.06935 2.66320 2.06779 2.67167 2.07084 2.67604 2.07076 2.07102 2.21987 2.05261 1.99289 2.07876 2.10964 2.11003 2.06335 2.12447 2.07321 2.08544 2.14199 2.06337 2.07671 2.17442 2.03045 2.07829 2.12658 2.08250 2.07324 2.13226 2.06745 2.08347 2.12211 2.07659 2.08440 1.93604 1.89989 1.95460 1.87402 1.88627 1.91123 2.11261 2.10767 2.06288 2.12088 2.17381 1.98846 2.09809 2.09139 2.09357 2.10372 2.08985 2.08940 2.10532 2.06133 2.11644 2.09841 2.08991 2.09483 2.09847 2.09119 2.09352 2.08715 2.09791 2.09812 -0.78526 2.40767 2.57089 -0.51936 -3.01093 0.13790 -0.07767 3.07116 0.02173 -3.11197 -1.26336 2.96153 0.84572 0.00069 3.13565 3.12255 -0.02567 -0.00589 3.08398 -3.13533 -0.04546 0.71957 -2.43011 -2.43426 0.69925 0.02717 -3.11761 -3.10254 0.03585 3.11651 -0.03893 0.02429 -3.13115 -2.64553 0.45090 0.50349 -2.68326 3.10066 -0.01846 0.00400 -3.11512 -3.10856 0.01897 -0.01074 3.11679 -3.13483 0.01324 0.00999 -3.12513 0.01681 3.14031 -3.11088 0.01262 -1.98307 1.15104 0.09089 -3.05819 2.15113 -0.99794 3.11277 -0.01070 -0.03527 3.12444 0.00566 -3.12712 3.12479 -0.00799 0.00784 -3.13571 -3.11924 0.02039 -0.00865 3.13775 3.12411 -0.01268 0.00194 3.13872 -3.13769 -0.00091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000284 0.000056 0.008285 0.002070 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.724253e-06 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 1 2 2 2 3 3 4 4 4 5 5 5 6 7 8 8 9 9 10 10 11 11 11 12 14 15 15 16 16 17 17 18 18 19 13 6 13 21 7 11 12 31 32 6 7 9 10 8 15 16 12 20 14 22 13 23 24 14 25 17 26 18 27 19 28 19 29 30 1.2608 1.4263 1.4009 1.025 1.3204 1.4798 1.3955 1.0156 1.0154 1.4311 1.4986 1.4193 1.4201 1.5009 1.4213 1.4214 1.4183 1.0957 1.4022 1.0966 1.5361 1.0994 1.1132 1.4269 1.0964 1.4125 1.095 1.4092 1.0942 1.4137 1.0958 1.416 1.0958 1.0959 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 6 13 7 12 12 31 6 6 7 2 2 5 3 3 5 7 7 15 5 5 12 6 6 14 3 3 3 13 13 23 4 4 9 1 1 2 10 10 12 8 8 17 8 8 18 15 15 19 16 16 19 17 17 18 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 21 21 11 31 32 32 7 9 9 5 10 10 5 8 8 15 16 16 12 20 20 14 22 22 13 23 24 23 24 24 9 14 14 2 11 11 12 25 25 17 26 26 18 27 27 19 28 28 19 29 29 18 30 30 127.1835 117.63 114.1744 119.0767 120.8775 120.9023 118.2109 121.7104 118.7906 119.4955 122.7218 118.234 118.9803 124.5995 116.2905 119.1063 121.8365 119.3123 118.8005 122.1654 118.4595 119.3748 121.5891 118.9759 119.4301 110.902 108.8123 111.9931 107.4155 108.1039 109.5029 121.0517 120.7484 118.1988 121.5109 124.5504 113.9369 120.2113 119.8343 119.9464 120.5269 119.7473 119.7134 120.6191 118.1169 121.2591 120.2289 119.7472 120.022 120.2317 119.8223 119.9459 119.5889 120.1994 120.211 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 D75 D76 D77 D78 13 13 21 21 6 6 21 21 11 11 7 7 7 31 31 32 32 7 7 9 9 6 6 9 9 6 6 7 7 2 2 5 5 3 3 5 5 7 7 16 16 7 7 15 15 5 5 20 20 6 6 22 22 3 3 23 23 24 24 4 4 9 9 8 8 26 26 8 8 27 27 15 15 28 28 16 16 29 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 6 6 6 13 13 13 13 7 7 11 11 11 12 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 15 15 15 15 16 16 16 16 12 12 12 12 14 14 14 14 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 10 5 10 1 11 1 11 5 8 13 23 24 9 14 9 14 2 10 2 10 3 8 3 8 12 20 12 20 14 22 14 22 15 16 15 16 17 26 17 26 18 27 18 27 4 14 4 14 12 25 12 25 1 2 1 2 1 2 10 25 10 25 19 28 19 28 19 29 19 29 18 30 18 30 17 30 17 -44.9935 137.9441 147.2488 -29.8137 -172.5728 7.8922 -4.4564 176.0086 1.2212 -178.0676 -72.3923 169.6664 48.4704 0.0173 179.6329 178.8864 -1.498 -0.3592 176.6823 -179.6699 -2.6284 41.2743 -139.4554 -139.4197 39.8505 1.5852 -178.6105 -177.7411 2.0632 178.5767 -2.2314 1.4017 -179.4064 -151.6384 25.7415 29.0316 -153.5885 177.6338 -1.083 0.241 -178.4759 -178.0939 1.1074 -0.6339 178.5673 -179.6338 0.741 0.5636 -179.0616 0.9638 179.9311 -178.2245 0.7428 -113.5434 65.9752 5.2442 -175.2371 123.3219 -57.1595 178.3556 -0.6106 -2.0181 179.0158 0.3294 -179.1635 179.0466 -0.4463 0.4578 -179.647 -178.7181 1.177 -0.5109 179.793 178.9806 -0.7155 0.1196 179.8156 -179.7755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.1799999999999 AuxInfo=1/0/N:19,17,18,15,16,14,10,9,11,8,12,5,6,13,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1/rA:32O1NN2NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s7;s5;s6;s3;s4s9;s1s2s11;s10s12;s8;s8;s15;s16;s17s18;s9;s2;s10;s11;s11;s14;s15;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.289704 0.000000 3.263776 3.019935 0.000000 7.769905 5.622729 6.037098 0.000000 4.271454 2.490472 2.469757 3.718595 0.000000 3.607736 1.410405 3.095749 4.216435 1.404596 0.000000 4.024673 3.005753 1.289554 4.911815 1.494865 2.538018 0.000000 5.232119 4.312422 2.366968 5.188138 2.568424 3.750122 1.491301 0.000000 5.657840 3.750076 3.617921 2.429589 1.404727 2.427340 2.487037 3.000146 0.000000 4.663897 2.391471 4.480055 3.701409 2.420893 1.403113 3.803324 4.850843 2.782519 0.000000 2.387060 2.449720 1.446700 6.354800 2.845709 2.909186 2.359193 3.716998 4.088009 4.209568 0.000000 6.371016 4.213026 4.849930 1.410472 2.430382 2.806090 3.775206 4.316416 1.394342 2.411326 5.078824 0.000000 1.231932 1.377907 2.389997 6.578213 3.072952 2.494578 2.965939 4.302939 4.446851 3.676012 1.505473 5.190544 0.000000 5.956708 3.685655 5.198566 2.426071 2.801588 2.432070 4.287504 5.084314 2.411014 1.394644 5.132970 1.390628 4.882106 0.000000 6.010207 4.770383 3.569600 4.815381 2.968179 4.027763 2.489656 1.388975 3.048134 4.844623 4.803858 4.103283 5.087193 4.882710 0.000000 5.899805 5.397468 2.826358 6.254100 3.781146 4.981439 2.489445 1.388863 4.147510 6.150518 4.247793 5.509520 5.098024 6.374019 2.415854 0.000000 7.247022 6.135325 4.729391 5.633524 4.339366 5.412267 3.770730 2.405908 4.226545 6.155513 6.060910 5.183836 6.396190 6.063457 1.395049 2.789776 0.000000 7.155536 6.634493 4.196639 6.903841 4.931145 6.154938 3.770446 2.405703 5.076820 7.228269 5.630210 6.355312 6.404633 7.317950 2.789673 1.394909 2.415955 0.000000 7.749670 6.947728 4.980063 6.631257 5.155801 6.334174 4.269259 2.777958 5.109253 7.230352 6.406592 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 1.13247 0.85923 0.97323 0.83718 1.08009 1.10973 1.20962 0.36597 0.25446 0.38830 1.15911 0.83109 0.82571 0.72321 1.08155 0.97558 1.08449 0.34799 0.05708 0.30973 1.15974 0.83027 0.88261 0.77252 1.02219 1.05027 0.85258 0.09239 0.11368 0.23576 1.15902 0.83142 0.80867 0.76071 1.03314 0.95257 1.17025 0.29764 0.20949 0.49417 1.17425 0.81379 0.74535 0.43246 0.88708 0.92190 0.83177 -0.08555 -0.10131 0.12513 1.17427 0.81391 0.75571 0.32386 0.91661 0.84195 0.85594 -0.09868 -0.02388 0.12187 1.17439 0.81373 0.76810 0.39615 0.91829 0.88477 0.77633 0.04117 0.07056 0.20680 1.17431 0.81377 0.75603 0.41748 0.90993 0.86315 0.85931 -0.12017 0.00744 -0.03961 1.17425 0.81395 0.74178 0.57602 0.91377 0.91086 0.83612 0.20918 0.17487 0.25597 1.17431 0.81403 0.74729 0.55058 0.89646 0.92190 0.82419 0.17329 0.09341 0.23796 1.17419 0.81413 0.73794 0.66245 0.82348 0.98166 0.89999 0.09489 0.26989 0.13976 1.17437 0.81404 0.76725 0.28528 0.91978 0.84646 0.82162 -0.19366 -0.08318 0.07664 1.17448 0.81405 0.79283 0.23745 0.79257 0.85160 0.86961 0.16574 0.08309 0.15072 1.17428 0.81408 0.74552 0.55282 0.89463 0.93277 0.82801 0.12271 0.18862 0.20503 1.17434 0.81392 0.75336 0.54081 0.94479 0.84195 0.85307 0.11107 0.17787 0.17063 1.17435 0.81395 0.75451 0.54257 0.92581 0.84724 0.86027 0.03902 0.20176 0.23697 1.17437 0.81410 0.75488 0.50849 0.92557 0.84944 0.85338 -0.03280 0.20431 0.19608 1.17438 0.81409 0.75508 0.51583 0.93971 0.84198 0.84505 0.08547 0.14352 0.12274 1.17439 0.81411 0.75659 0.51885 0.94463 0.83860 0.83922 0.13421 0.12277 0.10415 0.51699 0.21335 0.49396 0.18329 0.51875 0.24635 0.51449 0.21596 0.51328 0.24749 0.51857 0.24884 0.51941 0.21397 0.51564 0.21001 0.52099 0.24622 0.52062 0.24590 0.52066 0.24559 0.49713 0.19459 0.49769 0.19778 -0.3254 -7.5948 0.9221 7.6575 -96.7782 -111.7144 -106.9097 10.3921 2.7745 4.1716 8.3559 -6.5803 -1.7756 10.3921 2.7745 4.1716 18.7398 -153.9104 -3.1191 14.8604 -30.5476 -16.8680 -2.5446 4.3560 37.3106 -4.5139 -3304.6150 -2347.4881 -459.1695 97.9409 63.4058 289.5993 -24.3937 5.4181 -0.2845 -1072.3919 -667.3940 -479.3283 78.2003 -34.4129 -31.2387 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 0 238.1799999999999 AuxInfo=1/0/N:19,17,18,15,16,14,10,9,11,8,12,5,6,13,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1/rA:32O1NN2NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s7;s5;s6;s3;s4s9;s1s2s11;s10s12;s8;s8;s15;s16;s17s18;s9;s2;s10;s11;s11;s14;s15;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323438 0.000000 3.443747 3.006452 0.000000 7.863412 5.684537 6.089304 0.000000 4.409106 2.507843 2.497325 3.757480 0.000000 3.661485 1.426326 3.111004 4.259588 1.431106 0.000000 4.214181 2.990793 1.320397 4.969116 1.498638 2.559026 0.000000 5.469950 4.311524 2.398307 5.294548 2.585936 3.809810 1.500941 0.000000 5.788760 3.781420 3.665069 2.449648 1.419270 2.453327 2.520852 3.054308 0.000000 4.666132 2.442879 4.499684 3.729777 2.456466 1.420129 3.844626 4.955878 2.803287 0.000000 2.479083 2.463365 1.479789 6.374187 2.891268 2.903733 2.415025 3.778319 4.133154 4.171429 0.000000 6.480650 4.289299 4.912422 1.395452 2.483811 2.864281 3.841065 4.425158 1.418337 2.452719 5.112703 0.000000 1.260796 1.400884 2.484200 6.655914 3.174319 2.532209 3.084688 4.448397 4.544075 3.681928 1.536079 5.283828 0.000000 5.985891 3.743300 5.237881 2.453445 2.848763 2.463568 4.346267 5.209622 2.441389 1.402211 5.116461 1.426903 4.914431 0.000000 6.336658 4.857334 3.662686 4.979995 3.047307 4.184420 2.554126 1.421308 3.139974 5.072901 4.935378 4.283722 5.323071 5.119971 0.000000 6.106683 5.387548 2.834048 6.427370 3.836376 5.050961 2.522313 1.421384 4.264525 6.266161 4.289928 5.668030 5.211974 6.529836 2.446832 0.000000 7.579827 6.226890 4.818121 5.888437 4.444219 5.591517 3.846364 2.460631 4.370580 6.428724 6.190469 5.428590 6.632137 6.365865 1.412487 2.823692 0.000000 7.389211 6.647687 4.221650 7.148125 5.014795 6.263792 3.823094 2.459019 5.232131 7.403352 5.687737 6.570817 6.542813 7.541968 2.824110 1.409250 2.445572 0.000000 8.049479 7.011543 5.048062 6.915903 5.266076 6.495847 4.346369 2.846194 5.281059 7.478793 6.511564 6.473806 7.163767 7.476924 2.450401 2.449630 1.413739 1.416044 0.000000 6.503969 4.668214 3.871366 2.686432 2.167299 3.440520 2.701222 2.758852 1.095750 3.899019 4.601687 2.176470 5.257265 3.436829 2.811448 3.764228 3.829340 4.568804 4.600463 0.000000 2.484765 1.024998 3.955582 6.196545 3.357153 2.107378 3.920239 5.137353 4.524466 2.653559 3.381922 4.822863 2.046741 4.032385 5.517868 6.251359 6.848784 7.451861 7.716638 5.473372 0.000000 4.630595 2.643250 5.213089 4.612995 3.447355 2.174441 4.728334 5.900897 3.899848 1.096611 4.665400 3.443485 3.878484 2.163300 6.022825 7.197515 7.373863 8.357980 8.440678 4.995572 2.465366 0.000000 2.581946 3.367291 2.108938 7.392088 3.965338 3.978712 3.302725 4.499807 5.163825 5.207372 1.099375 6.164974 2.139868 6.172913 5.762011 4.719118 6.921745 6.080214 7.063015 5.539933 4.168995 5.614231 0.000000 3.185839 2.700720 2.159341 5.747978 2.726986 2.735310 2.694605 4.121027 3.729884 3.775692 1.113185 4.554700 2.159031 4.567390 5.218438 4.722450 6.520129 6.127351 6.909733 4.243385 3.639937 4.314416 1.806918 0.000000 6.810596 4.609887 6.317732 2.699212 3.945051 3.451571 5.442397 6.272210 3.439845 2.167454 6.111635 2.190880 5.817362 1.096370 6.086419 7.598039 7.268978 8.569928 8.431088 4.350322 4.734874 2.486514 7.144032 5.510770 0.000000 6.228545 4.459904 4.001523 4.365106 2.734671 3.662091 2.775476 2.182576 2.729881 4.336994 5.057452 3.623934 5.196321 4.325782 1.095019 3.441240 2.174274 3.918987 3.439841 2.696933 4.997987 5.252514 6.004434 5.253160 5.228532 0.000000 5.779656 5.405970 2.508226 6.935096 4.110412 5.226977 2.693976 2.164166 4.692146 6.517152 3.842853 6.108298 4.963354 6.893680 3.429250 1.094226 3.917565 2.187160 3.449093 4.269868 6.321358 7.399171 4.051783 4.309472 7.979057 4.333336 0.000000 8.333553 6.838918 5.776061 6.039093 5.097867 6.144234 4.726647 3.450483 4.876546 6.811264 7.092097 5.724690 7.397240 6.633725 2.175281 3.919402 1.095798 3.440165 2.179365 4.382025 7.357363 7.720878 7.880265 7.391156 7.432962 2.498964 5.013150 0.000000 8.029643 7.513942 4.879537 8.098346 5.965213 7.207121 4.694480 3.449350 6.201184 8.388577 6.302556 7.555831 7.259182 8.547509 3.919868 2.173148 3.439299 1.095760 2.180591 5.494718 8.338970 9.335973 6.534403 6.768599 9.583621 5.014737 2.522108 4.347071 0.000000 9.085440 8.078144 6.115552 7.731166 6.336791 7.561501 5.442183 3.942086 6.273395 8.504929 7.586128 7.404521 8.233016 8.443981 3.443825 3.442694 2.181346 2.183547 1.095891 5.540833 8.754244 9.465367 8.100439 7.994207 9.360916 4.344723 4.357904 2.513276 2.514466 0.000000 8.378195 6.275991 6.220371 1.015595 4.084131 4.859082 5.069520 5.157042 2.670431 4.553533 6.676662 2.105555 7.137844 3.376940 4.809240 6.146476 5.542768 6.729195 6.464824 2.474334 6.879428 5.507247 7.652403 6.077414 3.711771 4.359153 6.692572 5.690204 7.626571 7.208568 0.000000 8.472352 6.257282 6.973704 1.015398 4.583974 4.860090 5.884415 6.271287 3.371522 4.062665 7.139392 2.105643 7.306374 2.670315 5.905790 7.432272 6.791789 8.147872 7.867036 3.698633 6.656647 4.773694 8.160639 6.462856 2.484436 5.208461 7.934741 6.853700 9.104826 8.654236 1.742823 0.000000 0.4595903 0.3219248 0.2083820 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= 211 211 212 212 212 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8910 LenP2D= 29481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.05D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 211 211 211 211 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -817.488767656528 -817.430135076224 0.058632580305 -817.654453934104 -0.224318857880 -817.757231439811 -0.102777505707 -817.797849014437 -0.040617574626 -817.800385696155 -0.002536681718 -817.800628117650 -0.000242421494 -817.800741512508 -0.000113394858 -817.800755509846 -0.000013997338 -817.800928499210 -0.000172989364 -817.800928474561 0.000000024650 -817.800929085169 -0.000000610608 -817.800929265086 -0.000000179917 -817.800929311792 -0.000000046706 -817.800929313859 -0.000000002067 -817.800929314078 -0.000000000219 -817.800929314154 -0.000000000076 -817.800929314150 0.000000000004 -817.800929314 18 8.148944797950e+02 -4.584402683206e+03 1.611902346816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905420. IVT= 161606 IEndB= 161606 NGot= 4160749568 MDV= 3885953197 LenX= 3885953197 LenY= 3885906100 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.28005952e-01 -2.98801360e+00 3.62762877e-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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017122531 0.038357080 -0.022924551 0.006927299 -0.009261403 -0.004279360 0.012730140 0.023051349 0.009511609 -0.003693912 0.011345298 -0.003004566 0.019878835 0.006012883 0.005222499 -0.015034712 0.005633791 -0.003889679 0.002964928 -0.017937906 -0.006231144 -0.030803318 0.001005414 0.008250146 0.002375439 0.002557639 0.001884578 -0.006077887 -0.010162478 0.001908074 0.002779714 0.006142465 0.011449037 0.015979349 -0.034322803 0.015637700 -0.003643534 -0.008924172 0.018153651 -0.019418882 0.004865614 -0.013243176 0.005176575 -0.012406610 -0.016195840 0.014335498 0.010045875 0.011559746 0.002710766 -0.007004817 -0.008147659 0.006693723 0.005857901 0.005238128 0.013501868 -0.004113032 -0.003491555 0.005009681 0.001911811 0.000371832 -0.001729259 0.003667266 -0.006476039 -0.004845361 0.002759234 -0.002446672 -0.001018845 0.004673558 -0.002507927 -0.005312638 -0.010661765 0.003523494 -0.002924979 -0.005288916 -0.001490903 -0.007251667 -0.001267983 0.000709362 -0.006813695 0.003258199 0.001802430 0.001329772 -0.004254010 -0.004837063 0.004848208 0.002988730 0.003219493 0.006601739 -0.001720158 -0.001431934 0.002295210 -0.002902263 0.001557452 -0.000447525 -0.003905790 0.000598839 0.038357080 0.010438728 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -817.817438070891 -817.817503406284 -0.000065335393 -817.817499673357 0.000003732926 -817.817504249421 -0.000004576064 -817.817504307467 -0.000000058045 -817.817504336816 -0.000000029349 -817.817504338342 -0.000000001526 -817.817504338437 -0.000000000095 -817.817504338529 -0.000000000092 -817.817504338544 -0.000000000015 -817.817504339 10 8.137572812731e+02 -4.539628527437e+03 1.590216109300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905420. IVT= 161606 IEndB= 161606 NGot= 4160749568 MDV= 3885953197 LenX= 3885953197 LenY= 3885906100 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= 23436 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 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 -18.737956 -14.039072 -14.021053 -13.995386 -10.004665 -9.965746 -9.959481 -9.953171 -9.931636 -9.926900 -9.922990 -9.920432 -9.917664 -9.914755 -9.910042 -9.908947 -9.908607 -9.906982 -9.902806 -0.952534 -0.871241 -0.853825 -0.842186 -0.778268 -0.771777 -0.711365 -0.688969 -0.677096 -0.674975 -0.649651 -0.602142 -0.576465 -0.555728 -0.548672 -0.531886 -0.513607 -0.491361 -0.484313 -0.479505 -0.452746 -0.431506 -0.426017 -0.414536 -0.409563 -0.398152 -0.392013 -0.386523 -0.374314 -0.372359 -0.362811 -0.354691 -0.346091 -0.343011 -0.331178 -0.329331 -0.306927 -0.300768 -0.298461 -0.283853 -0.241624 -0.237513 -0.227353 -0.223357 -0.201352 -0.198549 -0.177649 -0.084224 -0.053914 -0.044146 -0.036216 -0.017344 0.011004 0.044176 0.066730 0.086832 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 1.13253 0.85918 0.97624 0.85038 1.07476 1.09800 1.20123 0.36425 0.27242 0.40169 1.15916 0.83109 0.82396 0.74433 1.11586 0.96337 1.03852 0.40030 0.06586 0.27046 1.15985 0.83021 0.88620 0.80058 1.00378 1.02832 0.85090 0.11190 0.12733 0.24388 1.15901 0.83143 0.80923 0.75851 1.01682 0.95967 1.18167 0.27593 0.20812 0.50672 1.17432 0.81380 0.74640 0.46385 0.88062 0.91143 0.81968 -0.10000 -0.11667 0.14205 1.17431 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0.84100 0.83437 0.07723 0.14066 0.13398 1.17443 0.81415 0.75649 0.53615 0.93721 0.83315 0.82691 0.13282 0.11582 0.11351 0.51359 0.22482 0.49003 0.19028 0.51426 0.24971 0.51213 0.22540 0.50571 0.25876 0.51441 0.25933 0.51538 0.22776 0.51111 0.21597 0.51620 0.25711 0.51590 0.25622 0.51590 0.25498 0.49448 0.19269 0.49516 0.19574 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 O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.230679 -0.412905 -0.042939 -0.707116 0.264519 0.281293 -0.029410 0.315433 -0.595176 -0.392855 -0.568058 0.534210 0.100967 -0.435722 -0.368458 -0.379099 -0.238819 -0.231504 -0.240639 0.261597 0.319689 0.236023 0.262471 0.235529 0.226254 0.256854 0.272921 0.226686 0.227886 0.229113 0.312832 0.309103 0.00000 3.61226167e-02 -3.14410982e+00 2.81905239e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0918 -7.9915 0.7165 8.0241 -98.6978 -109.6031 -107.6903 12.7031 2.0439 2.8910 6.6326 -4.2727 -2.3599 12.7031 2.0439 2.8910 34.2726 -166.5975 -6.4238 18.8723 -40.9805 -17.0722 -4.2773 7.2138 37.5290 -0.0039 -3549.1744 -2340.6153 -452.6280 139.1375 59.4451 318.0853 -47.2980 25.4168 0.3142 -1139.1750 -711.7892 -485.8518 77.8798 -33.7185 -43.5004 0 -817.8175043 6.707E-9 1.018E-4 4.9311517,-3.1766387,-1.754513,9.4444248,1.5195835,2.1493757 C01 [X(C15H13N3O1)] 0.0361226 -3.1441098 0.2819052 @ -0.000141512 0.000234048 -0.000086450 -0.000008154 0.000143724 0.000026329 -0.000298158 -0.000003449 0.000060886 0.000017863 0.000059379 0.000006789 -0.000025392 -0.000086818 -0.000064199 -0.000044264 -0.000194586 -0.000026276 0.000274799 0.000104878 0.000450768 -0.000217407 0.000006216 -0.000163625 0.000039735 0.000101412 -0.000035672 -0.000002580 0.000097164 0.000004773 0.000446503 0.000025449 0.000016688 -0.000039444 -0.000232010 0.000048196 -0.000011203 -0.000106685 -0.000094107 -0.000010314 -0.000008853 -0.000008417 0.000112221 -0.000055112 -0.000073524 0.000115339 0.000031213 0.000037846 -0.000009453 -0.000021858 0.000004508 0.000016064 -0.000012430 0.000014572 0.000040006 0.000012098 -0.000030165 0.000021801 0.000000218 -0.000005698 -0.000041568 -0.000034603 -0.000022608 -0.000024503 -0.000000033 -0.000022161 -0.000076828 0.000061358 -0.000038057 -0.000048944 -0.000092561 0.000016242 -0.000023795 -0.000011332 -0.000015357 -0.000045748 -0.000007894 -0.000001918 -0.000040244 -0.000000702 -0.000002947 -0.000004243 -0.000029779 -0.000020893 0.000011073 0.000026989 0.000017426 0.000031469 -0.000019298 0.000001861 0.000001474 0.000012954 0.000012841 -0.000014593 0.000000900 -0.000007655 238.1799999999999 AuxInfo=1/0/N:19,17,18,15,16,14,10,9,11,8,12,5,6,13,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1/rA:32O1NN2NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s7;s5;s6;s3;s4s9;s1s2s11;s10s12;s8;s8;s15;s16;s17s18;s9;s2;s10;s11;s11;s14;s15;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000078641 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H13N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.1799999999999 0 1 AuxInfo=1/0/N:19,17,18,15,16,14,10,9,11,8,12,5,6,13,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1/rA:32O1NN2NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s7;s5;s6;s3;s4s9;s1s2s11;s10s12;s8;s8;s15;s16;s17s18;s9;s2;s10;s11;s11;s14;s15;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7399.inp" -scrdir="/scratch/" chk=000078641-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 000078641 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000451 0.000102 0.008332 0.002922 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.141037e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1317.8376372709 216 508 216 66 66 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 32 32 32 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 0 238.1799999999999 AuxInfo=1/0/N:19,17,18,15,16,14,10,9,11,8,12,5,6,13,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1/rA:32O1NN2NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s7;s5;s6;s3;s4s9;s1s2s11;s10s12;s8;s8;s15;s16;s17s18;s9;s2;s10;s11;s11;s14;s15;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323438 0.000000 3.443747 3.006453 0.000000 7.863412 5.684537 6.089304 0.000000 4.409106 2.507844 2.497325 3.757480 0.000000 3.661485 1.426326 3.111003 4.259588 1.431106 0.000000 4.214181 2.990794 1.320398 4.969117 1.498638 2.559026 0.000000 5.469949 4.311525 2.398307 5.294549 2.585936 3.809811 1.500940 0.000000 5.788760 3.781419 3.665068 2.449649 1.419270 2.453326 2.520852 3.054308 0.000000 4.666133 2.442879 4.499684 3.729777 2.456466 1.420129 3.844626 4.955879 2.803287 0.000000 2.479083 2.463366 1.479790 6.374187 2.891268 2.903733 2.415026 3.778319 4.133154 4.171429 0.000000 6.480650 4.289299 4.912422 1.395453 2.483810 2.864280 3.841065 4.425157 1.418336 2.452718 5.112702 0.000000 1.260796 1.400884 2.484200 6.655914 3.174318 2.532209 3.084688 4.448396 4.544074 3.681928 1.536079 5.283827 0.000000 5.985890 3.743299 5.237881 2.453445 2.848762 2.463567 4.346267 5.209622 2.441389 1.402210 5.116460 1.426903 4.914430 0.000000 6.336658 4.857334 3.662685 4.979996 3.047307 4.184420 2.554125 1.421308 3.139974 5.072901 4.935378 4.283721 5.323070 5.119971 0.000000 6.106683 5.387548 2.834047 6.427371 3.836376 5.050961 2.522313 1.421384 4.264524 6.266161 4.289928 5.668030 5.211974 6.529835 2.446831 0.000000 7.579828 6.226890 4.818121 5.888437 4.444219 5.591517 3.846363 2.460632 4.370579 6.428725 6.190469 5.428589 6.632137 6.365865 1.412488 2.823692 0.000000 7.389211 6.647688 4.221650 7.148125 5.014795 6.263792 3.823094 2.459019 5.232131 7.403352 5.687738 6.570816 6.542814 7.541968 2.824110 1.409250 2.445572 0.000000 8.049479 7.011544 5.048063 6.915903 5.266076 6.495847 4.346369 2.846195 5.281058 7.478793 6.511564 6.473805 7.163767 7.476923 2.450401 2.449631 1.413738 1.416044 0.000000 6.503969 4.668214 3.871366 2.686432 2.167299 3.440519 2.701222 2.758852 1.095750 3.899019 4.601687 2.176470 5.257265 3.436829 2.811448 3.764227 3.829339 4.568804 4.600462 0.000000 2.484765 1.024998 3.955581 6.196546 3.357153 2.107378 3.920239 5.137352 4.524466 2.653560 3.381922 4.822863 2.046740 4.032384 5.517867 6.251358 6.848785 7.451861 7.716638 5.473371 0.000000 4.630595 2.643250 5.213089 4.612995 3.447355 2.174441 4.728334 5.900898 3.899848 1.096611 4.665401 3.443485 3.878484 2.163299 6.022825 7.197515 7.373863 8.357980 8.440678 4.995572 2.465367 0.000000 2.581946 3.367292 2.108938 7.392089 3.965337 3.978712 3.302725 4.499806 5.163824 5.207372 1.099375 6.164973 2.139868 6.172913 5.762011 4.719117 6.921745 6.080214 7.063015 5.539932 4.168995 5.614232 0.000000 3.185839 2.700721 2.159340 5.747978 2.726987 2.735311 2.694606 4.121027 3.729884 3.775693 1.113184 4.554700 2.159031 4.567390 5.218438 4.722450 6.520129 6.127351 6.909733 4.243385 3.639937 4.314417 1.806917 0.000000 6.810596 4.609887 6.317732 2.699212 3.945052 3.451571 5.442398 6.272210 3.439845 2.167454 6.111635 2.190881 5.817362 1.096371 6.086420 7.598040 7.268979 8.569928 8.431088 4.350322 4.734874 2.486514 7.144032 5.510771 0.000000 6.228545 4.459904 4.001523 4.365106 2.734671 3.662091 2.775475 2.182577 2.729880 4.336994 5.057453 3.623934 5.196321 4.325781 1.095020 3.441240 2.174275 3.918987 3.439842 2.696933 4.997987 5.252514 6.004434 5.253160 5.228532 0.000000 5.779656 5.405970 2.508226 6.935096 4.110411 5.226976 2.693976 2.164165 4.692145 6.517152 3.842854 6.108297 4.963354 6.893679 3.429250 1.094225 3.917564 2.187160 3.449093 4.269867 6.321358 7.399171 4.051783 4.309472 7.979057 4.333336 0.000000 8.333552 6.838918 5.776061 6.039093 5.097867 6.144233 4.726646 3.450483 4.876546 6.811264 7.092097 5.724690 7.397240 6.633724 2.175281 3.919401 1.095797 3.440164 2.179364 4.382024 7.357363 7.720878 7.880264 7.391155 7.432962 2.498964 5.013149 0.000000 8.029644 7.513943 4.879537 8.098346 5.965214 7.207121 4.694480 3.449350 6.201184 8.388577 6.302557 7.555831 7.259183 8.547509 3.919868 2.173149 3.439299 1.095761 2.180592 5.494718 8.338970 9.335973 6.534403 6.768599 9.583622 5.014738 2.522108 4.347070 0.000000 9.085441 8.078145 6.115553 7.731167 6.336792 7.561501 5.442183 3.942086 6.273395 8.504930 7.586129 7.404521 8.233016 8.443982 3.443825 3.442695 2.181346 2.183547 1.095892 5.540833 8.754244 9.465368 8.100439 7.994207 9.360917 4.344724 4.357904 2.513276 2.514466 0.000000 8.378196 6.275992 6.220371 1.015595 4.084132 4.859082 5.069520 5.157042 2.670432 4.553533 6.676662 2.105555 7.137845 3.376941 4.809240 6.146476 5.542768 6.729195 6.464824 2.474335 6.879429 5.507248 7.652403 6.077415 3.711771 4.359154 6.692572 5.690204 7.626572 7.208568 0.000000 8.472353 6.257283 6.973703 1.015398 4.583974 4.860090 5.884415 6.271287 3.371523 4.062665 7.139392 2.105644 7.306374 2.670316 5.905790 7.432272 6.791789 8.147872 7.867035 3.698633 6.656647 4.773694 8.160639 6.462857 2.484436 5.208461 7.934741 6.853699 9.104827 8.654236 1.742823 0.000000 C15H13N3O 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 0 238.1799999999999 AuxInfo=1/0/N:19,17,18,15,16,14,10,9,11,8,12,5,6,13,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1/rA:32O1NN2NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s7;s5;s6;s3;s4s9;s1s2s11;s10s12;s8;s8;s15;s16;s17s18;s9;s2;s10;s11;s11;s14;s15;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4595903 0.3219248 0.2083820 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= 9870 NPrTT= 51159 LenC2= 8910 LenP2D= 29481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.05D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 211 211 211 211 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -817.524903473383 -817.595052731656 -0.070149258273 -817.598573594149 -0.003520862492 -817.364934252377 0.233639341771 -817.804259580690 -0.439325328313 -817.811869296886 -0.007609716195 -817.817014160659 -0.005144863773 -817.817299740762 -0.000285580103 -817.817356607642 -0.000056866880 -817.817372556541 -0.000015948899 -817.817503762896 -0.000131206355 -817.817502275603 0.000001487294 -817.817504508516 -0.000002232913 -817.817504533514 -0.000000024998 -817.817504618480 -0.000000084966 -817.817504631532 -0.000000013052 -817.817504631749 -0.000000000217 -817.817504631877 -0.000000000127 -817.817504631857 0.000000000020 -817.817504632 19 8.137572789855e+02 -4.539628536941e+03 1.590216116052e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905776. IVT= 161962 IEndB= 161962 NGot= 4160749568 MDV= 3885952841 LenX= 3885952841 LenY= 3885905744 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749028 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753357. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.00D-14 1.01D-09 XBig12= 6.62D+02 1.44D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.00D-14 1.01D-09 XBig12= 1.77D+02 2.01D+00. 96 vectors produced by pass 2 Test12= 1.00D-14 1.01D-09 XBig12= 7.20D-01 7.26D-02. 96 vectors produced by pass 3 Test12= 1.00D-14 1.01D-09 XBig12= 5.36D-04 1.98D-03. 81 vectors produced by pass 4 Test12= 1.00D-14 1.01D-09 XBig12= 1.03D-07 3.05D-05. 14 vectors produced by pass 5 Test12= 1.00D-14 1.01D-09 XBig12= 7.64D-12 1.76D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.01D-09 XBig12= 2.38D-15 6.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 482 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.874 9.560 232.579 -11.709 12.271 114.952 429.985 44.345 513.648 -40.839 40.575 219.315 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1764.400S 2017-06-13T08:38:01.000+02:00 -18.73796 -14.03907 -14.02105 -13.99539 -10.00466 -9.96575 -9.95948 -9.95317 -9.93164 -9.92690 -9.92299 -9.92043 -9.91766 -9.91475 -9.91004 -9.90895 -9.90861 -9.90698 -9.90281 -0.95253 -0.87124 -0.85382 -0.84219 -0.77827 -0.77178 -0.71136 -0.68897 -0.67710 -0.67497 -0.64965 -0.60214 -0.57647 -0.55573 -0.54867 -0.53189 -0.51361 -0.49136 -0.48431 -0.47951 -0.45275 -0.43151 -0.42602 -0.41454 -0.40956 -0.39815 -0.39201 -0.38652 -0.37431 -0.37236 -0.36281 -0.35469 -0.34609 -0.34301 -0.33118 -0.32933 -0.30693 -0.30077 -0.29846 -0.28385 -0.24162 -0.23751 -0.22735 -0.22336 -0.20135 -0.19855 -0.17765 -0.08422 -0.05391 -0.04415 -0.03622 -0.01734 0.01100 0.04418 0.06673 0.08683 0.08952 0.09264 0.09821 0.11109 0.11634 0.13051 0.13213 0.14039 0.14128 0.14683 0.15128 0.16038 0.16662 0.17183 0.18129 0.19465 0.20030 0.20923 0.21283 0.21814 0.22410 0.23665 0.23838 0.25546 0.26169 0.26681 0.27293 0.27601 0.28676 0.29457 0.29633 0.30304 0.31681 0.31983 0.33127 0.33305 0.33916 0.34557 0.35588 0.35863 0.36372 0.36805 0.36996 0.37946 0.38111 0.38570 0.39238 0.39507 0.40341 0.40641 0.41034 0.41614 0.42768 0.43217 0.43839 0.44265 0.45180 0.46322 0.46841 0.47315 0.48331 0.50656 0.51057 0.52160 0.52935 0.54089 0.55138 0.57059 0.58185 0.59513 0.61441 0.62264 0.62847 0.63593 0.63962 0.64977 0.66341 0.67828 0.68654 0.70074 0.71127 0.72025 0.73791 0.75848 0.79137 0.80802 0.81686 0.85117 0.85438 0.87190 0.89828 0.90229 0.91065 0.91843 0.93016 0.93977 0.95111 0.96881 0.97615 1.01065 1.01599 1.03325 1.07138 1.08907 1.10535 1.12971 1.13172 1.13896 1.15726 1.18499 1.19986 1.21480 1.27198 1.29663 1.31261 1.34055 1.39202 1.43034 1.48095 1.49931 1.50195 1.66008 22.26160 22.41184 22.44026 22.53256 22.55642 22.56268 22.58700 22.60210 22.63241 22.67622 22.68537 22.69449 22.70705 22.77527 22.77893 31.47442 31.50706 31.55787 41.54558 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 O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.230680 -0.412903 -0.042945 -0.707116 0.264533 0.281282 -0.029403 0.315431 -0.595182 -0.392854 -0.568058 0.534210 0.100968 -0.435720 -0.368460 -0.379098 -0.238817 -0.231505 -0.240639 0.261596 0.319689 0.236023 0.262471 0.235529 0.226253 0.256853 0.272920 0.226686 0.227886 0.229113 0.312832 0.309103 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 O N N N C C C C C C C C C C C C C C C -0.230680 -0.093214 -0.042945 -0.085181 0.264533 0.281282 -0.029403 0.315431 -0.333585 -0.156831 -0.070058 0.534210 0.100968 -0.209467 -0.111606 -0.106178 -0.012132 -0.003619 -0.011526 0.00000 3.20388650e-02 3.14429106e+00 -2.80404793e-01 2.37873599e+02 9.56040278e+00 2.32578715e+02 -1.17092505e+01 1.22711736e+01 1.14952031e+02 -5.1039 -0.0004 -0.0002 -0.0002 1.9424 6.3148 47.1096 59.6121 73.9542 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 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 47.0987 59.5972 73.9534 79.9872 124.4367 152.4877 203.0590 224.8004 257.5881 294.1059 326.5000 349.8211 356.0518 361.0689 377.4295 394.8373 406.7722 412.5107 455.1320 476.9343 505.3517 515.2751 572.4633 585.2446 600.0826 616.3583 664.0930 675.3622 697.5313 701.2731 710.1534 744.5876 786.8885 809.8645 828.5834 857.2241 870.6240 886.8919 893.7814 937.0957 938.5873 944.4305 984.3190 985.9433 989.5651 1000.1523 1005.1116 1029.2190 1042.1733 1083.3343 1121.6606 1159.9265 1171.8637 1187.6624 1191.3130 1229.6282 1258.1360 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