Gaussian 09 GINC-KIMIK2024 CBGUSER 000056213 EM64L-G09RevD.01 24-May-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 222.1359999999999 0 1 AuxInfo=1/0/N:14,15,16,17,8,11,12,10,7,13,9,4,6,5,3,2,1/E:(2,3)/CRV:8.3,9.3,10.3,11.3,13.2,15.1/rA:36OOO1NNN2C3CC3C3CCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s7;s1s4s7;s6s7;s2s8;s5;s3s4s12;s10;s5;s5;s2;s8;s8;s11;s11;s12;s12;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10173.inp" -scrdir="/scratch/" chk=000056213.chk nprocshared=4 mem=7GB #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 000056213 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 16 16 16 14 14 14 12 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 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 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 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 10 11 11 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 6 9 11 17 13 9 13 24 12 15 16 10 8 9 10 11 18 19 14 20 21 13 22 23 25 26 27 28 29 30 31 32 33 34 35 36 1.3896 1.3437 1.4218 1.4209 1.2266 1.3971 1.393 1.0169 1.4626 1.4624 1.4624 1.336 1.4722 1.3495 1.4056 1.5377 1.0976 1.0967 1.4727 1.0961 1.0966 1.5197 1.0972 1.0967 1.0948 1.0948 1.0952 1.0937 1.0966 1.0968 1.0957 1.0961 1.0958 1.0934 1.0943 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 9 9 13 12 12 15 1 8 8 9 7 7 7 11 11 18 1 1 4 6 6 7 2 2 2 8 8 20 5 5 5 13 13 22 3 3 4 10 10 10 25 25 26 5 5 5 28 28 29 5 5 5 31 31 32 2 2 2 34 34 35 1 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 9 17 13 24 24 15 16 16 10 9 10 10 11 18 19 18 19 19 4 7 7 7 14 14 8 20 21 20 21 21 13 22 23 22 23 23 4 12 12 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 108.1238 111.5155 126.1076 114.9157 118.9759 110.4532 110.4561 110.4613 105.0016 128.9727 128.2281 102.7991 113.8434 109.1271 109.9518 108.6492 108.7103 106.2771 116.8051 111.7662 131.4287 112.3093 119.664 128.0267 109.4251 109.5578 109.6109 109.2734 110.1148 108.8433 109.464 111.0158 110.4893 110.9105 106.7521 108.1161 127.6953 122.3789 109.9254 110.6642 110.4806 111.8805 108.2385 107.6432 107.7934 113.3098 112.0363 110.0259 108.3041 105.2091 107.585 110.5902 112.2482 110.5421 108.3488 106.5737 108.3356 108.3332 110.523 110.5384 108.5871 108.6132 110.181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 17 17 17 11 11 11 13 13 24 24 9 9 24 24 15 15 15 16 16 16 12 12 12 16 16 16 12 12 12 15 15 15 1 1 9 9 9 10 10 10 8 8 10 10 8 8 9 9 7 7 7 18 18 18 19 19 19 6 6 6 7 7 7 5 5 22 22 23 23 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 6 9 9 11 11 11 17 17 17 9 9 9 9 13 13 13 13 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 10 10 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 13 13 13 13 13 13 10 4 7 8 20 21 34 35 36 1 7 1 7 3 12 3 12 13 22 23 13 22 23 28 29 30 28 29 30 31 32 33 31 32 33 7 14 11 18 19 11 18 19 1 4 1 4 6 14 6 14 2 20 21 2 20 21 2 20 21 25 26 27 25 26 27 3 4 3 4 3 4 -0.0031 179.9265 0.0014 -179.4458 60.7716 -58.5978 -179.796 61.3494 -60.9007 0.0914 179.9987 179.7545 -0.3383 -0.2422 -179.9986 -179.8929 0.3507 -60.0002 62.7714 -177.2845 177.4984 -59.73 60.214 65.7747 -57.1355 -176.768 -171.7268 65.3629 -54.2696 -177.1027 61.7652 -59.3161 60.4006 -60.7315 178.1872 0.0037 179.9442 -90.1332 31.4216 147.6213 89.9943 -148.4508 -32.2512 -179.8965 0.1927 0.0008 -179.9101 179.8955 -0.0389 -0.0028 -179.9372 61.2659 -178.7771 -59.2755 -60.5539 59.4032 178.9048 -175.8073 -55.8502 63.6514 125.2211 -114.9157 5.1853 -54.8488 65.0144 -174.8846 -29.9983 149.7735 -152.8325 26.9393 89.6109 -90.6173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 216 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 36 36 36 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= 49869 LenC2= 8782 LenP2D= 28097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.70D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00382 0.00605 0.00770 0.00876 0.00932 0.01063 0.01126 0.01417 0.01605 0.01655 0.01718 0.01879 0.02128 0.02256 0.02335 0.02643 0.04006 0.04371 0.04915 0.05352 0.05425 0.05906 0.06456 0.06621 0.07025 0.07182 0.07409 0.07541 0.07562 0.07642 0.09977 0.10146 0.10376 0.10635 0.11550 0.13553 0.13646 0.14068 0.15841 0.15874 0.15959 0.15986 0.16001 0.16003 0.16008 0.16021 0.16024 0.16078 0.16088 0.16313 0.16708 0.18757 0.19375 0.21501 0.22756 0.23759 0.24254 0.24731 0.24943 0.25097 0.25810 0.26641 0.27404 0.28025 0.30675 0.31352 0.32768 0.33924 0.33996 0.34038 0.34067 0.34084 0.34095 0.34116 0.34146 0.34161 0.34208 0.34219 0.34261 0.34272 0.34325 0.34335 0.34524 0.34586 0.34698 0.35603 0.36311 0.36574 0.37236 0.38923 0.41722 0.42425 0.43660 0.44906 0.46519 0.47459 0.49940 0.51725 0.58382 0.90218 0.94757 RFO step: Lambda=-5.85323464D-08. 1 2 3 0.00212003 0.00000224 0.00000000 0.00000122 0.00000021 0.00000021 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 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 2.80677 2.63038 2.79565 2.76981 2.37012 2.62544 2.66189 1.97176 2.75916 2.78867 2.78334 2.56383 2.85582 2.64087 2.72332 2.90987 2.09502 2.09005 2.84372 2.09917 2.09807 2.92654 2.13273 2.09544 2.08914 2.08922 2.08257 2.08084 2.11832 2.08635 2.08686 2.11940 2.08896 2.08155 2.09545 2.09411 1.87688 1.96972 2.23847 1.95361 2.09102 1.99199 1.96425 1.97612 1.82211 2.23258 2.22817 1.82104 2.01868 1.93482 1.89965 1.87601 1.87232 1.85458 2.11407 1.93104 2.23637 1.97366 2.07254 2.23687 1.89380 1.89114 1.91004 1.92480 1.93951 1.90388 1.99138 1.97315 1.89261 1.87677 1.86963 1.85269 2.16704 2.18517 1.93090 1.94281 1.94101 1.91710 1.88273 1.89050 1.88800 1.90992 1.97200 1.90595 1.90453 1.88289 1.88643 1.90778 1.98587 1.92010 1.87884 1.88255 1.88563 1.85953 1.94150 1.93054 1.91305 1.91028 1.90829 -0.00910 3.09200 0.00816 3.13884 1.04883 -1.02534 -3.14058 1.05850 -1.06588 0.38654 -2.82377 -2.76876 0.30411 -0.01354 3.11525 -3.14047 -0.01169 -1.11613 1.03579 3.08522 2.88366 -1.24760 0.80182 1.00862 -1.11720 3.06603 -2.99701 1.16037 -0.93959 -3.03974 1.14273 -0.97568 0.95207 -1.14866 3.01612 0.00699 3.13361 -1.12123 1.01979 3.05355 2.08624 -2.05593 -0.02216 -3.09168 0.11276 -0.00390 -3.08264 3.08565 -0.03925 -0.00231 -3.12721 1.24550 -2.96883 -0.85529 -0.92635 1.14251 -3.02715 -2.91458 -0.84572 1.26781 2.12001 -2.06323 0.02625 -1.03910 1.06085 -3.13286 -0.15384 3.00072 -2.35713 0.79743 1.94094 -1.18768 0.00006 -0.00006 -0.00003 0.00000 0.00003 -0.00005 0.00003 -0.00004 0.00001 0.00001 0.00001 0.00004 0.00000 0.00004 0.00002 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 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 0.00040 -0.00030 0.00008 0.00003 0.00001 0.00002 -0.00002 -0.00005 0.00003 -0.00004 0.00001 0.00002 -0.00002 0.00007 0.00000 -0.00005 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00003 -0.00013 -0.00005 0.00010 -0.00006 0.00004 -0.00002 0.00005 -0.00007 0.00003 -0.00004 0.00002 0.00012 -0.00015 0.00008 -0.00004 -0.00004 -0.00006 -0.00001 -0.00001 0.00001 0.00003 0.00003 0.00000 0.00001 -0.00009 -0.00003 0.00008 0.00005 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00004 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00003 0.00001 -0.00004 0.00001 0.00000 0.00001 -0.00002 0.00004 0.00002 -0.00004 -0.00001 -0.00007 -0.00011 0.00002 0.00162 0.00165 0.00162 0.00024 0.00022 0.00022 0.00029 0.00014 0.00036 0.00021 0.00061 0.00076 0.00053 0.00068 -0.00056 -0.00060 -0.00059 -0.00057 -0.00062 -0.00061 -0.00021 -0.00022 -0.00019 -0.00022 -0.00023 -0.00020 -0.00015 -0.00011 -0.00013 -0.00016 -0.00012 -0.00014 0.00010 0.00005 -0.00058 -0.00065 -0.00068 -0.00051 -0.00058 -0.00062 0.00009 0.00022 0.00003 0.00017 -0.00014 -0.00009 -0.00009 -0.00003 0.00010 0.00006 0.00012 0.00014 0.00010 0.00017 0.00021 0.00017 0.00024 0.00008 0.00006 0.00007 0.00003 0.00000 0.00001 0.00144 0.00129 0.00147 0.00132 0.00139 0.00124 0.00005 -0.00007 -0.00008 -0.00001 0.00001 -0.00009 0.00008 -0.00005 0.00002 0.00005 0.00004 0.00006 -0.00002 0.00004 0.00003 0.00011 0.00002 0.00000 0.00001 0.00003 0.00003 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00002 0.00000 0.00009 0.00009 -0.00001 -0.00008 0.00006 0.00004 -0.00001 -0.00001 0.00005 -0.00002 -0.00002 -0.00008 0.00002 -0.00006 0.00000 0.00013 0.00002 -0.00001 0.00004 -0.00004 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00003 0.00007 -0.00009 0.00001 0.00006 0.00010 -0.00020 0.00001 0.00002 -0.00003 0.00012 -0.00009 -0.00003 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00009 -0.00002 0.00004 0.00004 0.00004 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00003 0.00001 -0.00002 0.00000 0.00001 0.00003 0.00003 -0.00004 0.00056 -0.00057 -0.00039 0.00044 0.00041 0.00052 0.00020 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2.79565 2.76982 2.37014 2.62537 2.66194 1.97166 2.75921 2.78868 2.78339 2.56391 2.85578 2.64099 2.72335 2.90993 2.09504 2.09005 2.84375 2.09920 2.09809 2.92660 2.13273 2.09545 2.08915 2.08923 2.08258 2.08083 2.11835 2.08636 2.08688 2.11943 2.08896 2.08156 2.09547 2.09414 1.87687 1.96978 2.23857 1.95359 2.09094 1.99206 1.96427 1.97614 1.82197 2.23258 2.22825 1.82096 2.01864 1.93482 1.89964 1.87594 1.87248 1.85455 2.11408 1.93120 2.23619 1.97374 2.07248 2.23685 1.89372 1.89115 1.91003 1.92483 1.93961 1.90382 1.99138 1.97322 1.89263 1.87654 1.86972 1.85275 2.16700 2.18530 1.93081 1.94277 1.94101 1.91711 1.88272 1.89052 1.88801 1.90983 1.97199 1.90596 1.90456 1.88296 1.88641 1.90777 1.98586 1.92010 1.87881 1.88259 1.88564 1.85951 1.94148 1.93059 1.91310 1.91027 1.90824 -0.00861 3.09132 0.00779 3.14091 1.05089 -1.02320 -3.14014 1.05890 -1.06543 0.38743 -2.82324 -2.76821 0.30430 -0.01301 3.11602 -3.13958 -0.01055 -1.11647 1.03519 3.08474 2.88323 -1.24830 0.80126 1.00827 -1.11752 3.06573 -2.99726 1.16013 -0.93980 -3.03975 1.14276 -0.97565 0.95193 -1.14874 3.01604 0.00654 3.13327 -1.12219 1.01870 3.05243 2.08539 -2.05690 -0.02318 -3.09150 0.11328 -0.00380 -3.08221 3.08580 -0.03921 -0.00207 -3.12709 1.24501 -2.96934 -0.85579 -0.92675 1.14208 -3.02755 -2.91499 -0.84616 1.26739 2.12010 -2.06316 0.02634 -1.03889 1.06103 -3.13265 -0.15159 3.00272 -2.35478 0.79953 1.94328 -1.18560 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000013 0.007799 0.002120 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.268052e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 10 11 11 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 6 9 11 17 13 9 13 24 12 15 16 10 8 9 10 11 18 19 14 20 21 13 22 23 25 26 27 28 29 30 31 32 33 34 35 36 1.4853 1.3919 1.4794 1.4657 1.2542 1.3893 1.4086 1.0434 1.4601 1.4757 1.4729 1.3567 1.5112 1.3975 1.4411 1.5398 1.1086 1.106 1.5048 1.1108 1.1102 1.5487 1.1286 1.1089 1.1055 1.1056 1.102 1.1011 1.121 1.104 1.1043 1.1215 1.1054 1.1015 1.1089 1.1082 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 11 9 9 13 12 12 15 1 8 8 9 7 7 7 11 11 18 1 1 4 6 6 7 2 2 2 8 8 20 5 5 5 13 13 22 3 3 4 10 10 10 25 25 26 5 5 5 28 28 29 5 5 5 31 31 32 2 2 2 34 34 35 1 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 9 17 13 24 24 15 16 16 10 9 10 10 11 18 19 18 19 19 4 7 7 7 14 14 8 20 21 20 21 21 13 22 23 22 23 23 4 12 12 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 107.5372 112.8567 128.2549 111.9338 119.8068 114.1328 112.5435 113.2236 104.3993 127.9172 127.6648 104.3379 115.6619 110.8572 108.8421 107.4876 107.2761 106.2597 121.1275 110.6404 128.1348 113.0825 118.7475 128.1634 108.5066 108.3545 109.4371 110.2828 111.1255 109.0843 114.0974 113.0534 108.4385 107.5313 107.1218 106.1511 124.1624 125.2009 110.6323 111.315 111.2116 109.8415 107.8722 108.3175 108.1744 109.4301 112.9872 109.2029 109.1215 107.8818 108.0843 109.308 113.7819 110.0135 107.6497 107.8619 108.0385 106.543 111.2398 110.6116 109.6095 109.4508 109.3372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 17 17 17 11 11 11 13 13 24 24 9 9 24 24 15 15 15 16 16 16 12 12 12 16 16 16 12 12 12 15 15 15 1 1 9 9 9 10 10 10 8 8 10 10 8 8 9 9 7 7 7 18 18 18 19 19 19 6 6 6 7 7 7 5 5 22 22 23 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 6 9 9 11 11 11 17 17 17 9 9 9 9 13 13 13 13 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 10 10 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 13 13 13 13 13 10 4 7 8 20 21 34 35 36 1 7 1 7 3 12 3 12 13 22 23 13 22 23 28 29 30 28 29 30 31 32 33 31 32 33 7 14 11 18 19 11 18 19 1 4 1 4 6 14 6 14 2 20 21 2 20 21 2 20 21 25 26 27 25 26 27 3 4 3 4 3 -0.5213 177.1587 0.4673 179.8425 60.0933 -58.7477 -179.9417 60.6478 -61.0702 22.1472 -161.7902 -158.6384 17.4242 -0.7756 178.4907 -179.9358 -0.6695 -63.9497 59.3467 176.77 165.2214 -71.4822 45.9411 57.7895 -64.0106 175.6708 -171.7158 66.4841 -53.8345 -174.1641 65.4735 -55.9022 54.5493 -65.8131 172.8112 0.4006 179.5428 -64.2416 58.4295 174.9558 119.5329 -117.796 -1.2697 -177.1404 6.4608 -0.2236 -176.6224 176.7949 -2.2487 -0.1325 -179.176 71.3619 -170.1013 -49.0047 -53.076 65.4608 -173.4426 -166.9931 -48.4564 72.6402 121.4674 -118.2143 1.5041 -59.5362 60.7821 -179.4995 -8.8143 171.9287 -135.0537 45.6893 111.2078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1359999999999 AuxInfo=1/0/N:14,15,16,17,8,11,12,10,7,13,9,4,6,5,3,2,1/E:(2,3)/CRV:8.3,9.3,10.3,11.3,13.2,15.1/rA:36OOO1NNN2C3CC3C3CCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s7;s1s4s7;s6s7;s2s8;s5;s3s4s12;s10;s5;s5;s2;s8;s8;s11;s11;s12;s12;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.398804 0.000000 2.716352 5.397779 0.000000 2.334653 3.364995 2.352595 0.000000 5.155888 5.921169 2.756217 3.591235 0.000000 1.389586 4.785441 4.073222 3.518745 6.533980 0.000000 2.229667 2.943578 4.319373 2.503636 6.060981 2.277358 0.000000 3.662970 2.416656 5.393493 3.201383 6.646412 3.701053 1.472228 0.000000 1.343683 3.302542 2.970610 1.397127 4.843203 2.213160 1.349490 2.547101 0.000000 2.162631 4.023131 4.795764 3.540018 6.949334 1.336011 1.405600 2.589244 2.153431 0.000000 4.502600 1.421829 6.065062 3.900641 6.975590 4.536192 2.522319 1.537664 3.427007 3.461184 0.000000 4.312246 4.937738 2.410468 2.385987 1.462576 5.664441 4.881202 5.359579 3.743917 5.896697 5.838022 0.000000 2.824964 4.501837 1.226586 1.393050 2.435116 4.199865 3.774424 4.592534 2.487255 4.584701 5.222505 1.519679 0.000000 3.571081 4.803969 6.251000 4.962304 8.409094 2.429217 2.587419 3.223805 3.598869 1.472654 3.902681 7.338233 6.053567 0.000000 5.117510 5.569161 3.019034 3.830845 1.462380 6.412043 6.061505 6.696553 4.896028 6.854054 6.761624 2.402600 2.849113 8.267291 0.000000 6.535848 6.741277 4.181155 4.742941 1.462428 7.910263 7.218380 7.603414 6.084119 8.224462 7.853013 2.402681 3.742188 9.668433 2.402596 0.000000 5.574538 1.420930 6.433148 4.611356 6.648111 5.895388 4.257360 3.702421 4.605366 5.164646 2.350012 5.871744 5.584726 5.770407 6.066176 7.344283 0.000000 4.007343 2.661782 5.250371 2.943525 6.189705 4.337329 2.104990 1.097551 2.739516 3.397763 2.156007 4.814874 4.294351 4.184604 6.433318 7.008606 3.989939 0.000000 4.295347 3.351969 6.262225 4.152534 7.655202 4.040555 2.114717 1.096678 3.354743 2.781091 2.156154 6.330611 5.527189 2.944140 7.760539 8.607635 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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 H 1S|2S|19 H 1S|2S|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13249 0.85900 0.97596 0.88139 1.08727 1.12461 1.19263 0.26086 0.26972 0.36354 1.13227 0.85950 0.93786 0.88969 1.10104 1.14649 1.20625 0.32788 0.31919 0.34726 1.13250 0.85915 0.97936 0.84048 1.31823 1.05060 1.02329 0.39862 0.23135 0.30896 1.15910 0.83109 0.82490 0.72802 0.96581 1.05325 1.12204 0.09700 0.25177 0.39706 1.15940 0.83088 0.84058 0.71713 0.91347 1.20493 0.89837 0.06451 0.37804 0.02176 1.16022 0.82971 0.93331 0.81331 0.70534 1.07425 0.99747 -0.00648 0.26235 0.28020 1.17410 0.81393 0.74013 0.34575 0.89924 0.91166 0.89305 -0.02036 0.01346 0.15134 1.17418 0.81415 0.72148 0.66839 0.93953 0.87066 0.90252 0.21852 0.07556 0.15091 1.17426 0.81394 0.77860 0.22250 0.92243 0.81358 0.85271 -0.04182 0.04579 0.12799 1.17432 0.81387 0.77353 0.31911 0.93269 0.85637 0.82532 -0.06893 0.10905 0.18529 1.17438 0.81417 0.74838 0.58311 0.77352 0.92029 0.91232 0.06841 0.12424 0.13008 1.17425 0.81407 0.73126 0.66034 0.84941 0.92148 0.90718 0.09562 0.18659 0.18258 1.17447 0.81402 0.78839 0.24399 0.87446 0.85113 0.78558 0.10265 0.06674 0.12735 1.17412 0.81433 0.72612 0.68806 0.88014 0.94709 0.94028 0.15744 0.22933 0.21902 1.17423 0.81431 0.73354 0.69250 0.95701 0.92905 0.82142 0.23675 0.19691 0.09970 1.17425 0.81429 0.73612 0.67290 0.86663 0.90035 0.93372 0.14252 0.17396 0.21595 1.17430 0.81430 0.75098 0.64538 0.97797 0.80525 0.88195 0.22133 0.09748 0.13694 0.51628 0.27434 0.51395 0.25840 0.52263 0.27495 0.52100 0.28190 0.52048 0.29015 0.51472 0.22803 0.49174 0.17716 0.51266 0.26136 0.51173 0.25090 0.50816 0.22880 0.51409 0.20786 0.51822 0.30204 0.51618 0.25628 0.51618 0.24759 0.51881 0.29781 0.51698 0.25392 0.51740 0.24628 0.51876 0.27198 0.51949 0.27738 -2.7874 8.1876 -3.0054 9.1563 -88.1775 -109.8587 -97.6522 2.3136 -0.0444 6.3536 10.3853 -11.2959 0.9106 2.3136 -0.0444 6.3536 -44.1977 34.6747 -3.6307 -26.0749 31.0618 -8.7925 5.0796 -2.8784 -2.9575 -2.1626 -4642.7473 -1697.5759 -459.6721 106.4166 6.1037 -86.0230 53.2196 0.5586 -4.0496 -1157.8671 -856.9601 -360.5227 15.8503 -0.9143 -25.7302 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 0 222.1359999999999 AuxInfo=1/0/N:14,15,16,17,8,11,12,10,7,13,9,4,6,5,3,2,1/E:(2,3)/CRV:8.3,9.3,10.3,11.3,13.2,15.1/rA:36OOO1NNN2C3CC3C3CCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s7;s1s4s7;s6s7;s2s8;s5;s3s4s12;s10;s5;s5;s2;s8;s8;s11;s11;s12;s12;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.572966 0.000000 2.897648 5.050355 0.000000 2.422209 2.765553 2.354015 0.000000 5.470495 5.369930 2.889861 3.737544 0.000000 1.485276 5.234848 4.345879 3.650538 6.940720 0.000000 2.293874 3.114219 4.342943 2.506208 6.235193 2.334654 0.000000 3.762279 2.450683 5.348643 3.188250 6.720494 3.789438 1.511234 0.000000 1.391938 3.238221 2.973629 1.389323 5.012238 2.321522 1.397490 2.613899 0.000000 2.246988 4.489073 4.946527 3.607492 7.244122 1.356719 1.441121 2.649942 2.242159 0.000000 4.559344 1.479393 5.811700 3.463919 6.648369 4.788912 2.582717 1.539835 3.321814 3.760872 0.000000 4.507349 3.942013 2.492131 2.433084 1.460086 5.914999 4.907328 5.287358 3.791263 6.028876 5.198116 0.000000 3.014690 3.890654 1.254213 1.408613 2.525199 4.453670 3.808404 4.554382 2.517504 4.729866 4.807091 1.548660 0.000000 3.688897 5.458772 6.433234 5.049368 8.726744 2.463546 2.649791 3.294749 3.717399 1.504833 4.401188 7.477591 6.218506 0.000000 5.601431 6.058284 3.119696 4.281163 1.475699 7.075462 6.723759 7.405925 5.412654 7.567150 7.266814 2.464022 3.067079 9.065655 0.000000 6.830503 5.959913 4.313581 4.869664 1.472882 8.277033 7.325980 7.579744 6.217664 8.454778 7.356434 2.439302 3.824663 9.903957 2.461951 0.000000 5.738656 1.465719 5.958448 3.855341 5.708929 6.447054 4.456216 3.786767 4.493989 5.751846 2.453864 4.430103 4.749779 6.660906 6.278094 6.067981 0.000000 4.176092 2.606038 5.288026 3.250850 6.469969 4.376971 2.169313 1.108634 2.955770 3.352864 2.150846 5.059573 4.465738 4.034710 7.348561 7.213506 3.993926 0.000000 4.409858 3.381757 6.313455 4.239176 7.816745 4.068199 2.141655 1.106004 3.471010 2.750728 2.146131 6.388979 5.602232 2.843697 8.484878 8.678473 4.577899 1.771706 0.000000 5.618105 2.111284 6.804632 4.458032 7.435957 5.754592 3.520039 2.188821 4.367982 4.617617 1.110830 5.989834 5.756359 5.015042 8.147798 7.993318 2.696050 2.527331 2.412285 0.000000 4.550268 2.124714 6.079757 3.807268 7.032628 4.659180 2.794335 2.199105 3.513250 3.700482 1.110249 5.628963 5.147199 4.255806 7.442334 7.827489 2.701977 3.087643 2.584769 1.809164 0.000000 4.757074 3.392687 3.254259 2.569440 2.167052 6.094573 4.904131 5.146388 3.920142 6.090470 4.741365 1.128590 2.173713 7.492514 2.782608 2.848905 3.577615 5.064879 6.244962 5.502730 5.058726 0.000000 4.946299 3.809575 3.115964 2.727684 2.094178 6.259122 4.972645 5.106604 4.045801 6.200130 5.079642 1.108862 2.153846 7.578544 3.402525 2.570953 4.383806 4.661922 6.187881 5.730439 5.708543 1.788721 0.000000 3.278372 1.780133 3.271239 1.043408 3.973383 4.319050 2.663694 2.842069 2.025313 3.984729 2.739451 2.532121 2.129333 5.298882 4.636585 4.866355 2.855647 2.874314 3.942591 3.653042 3.199427 2.327284 2.623291 0.000000 4.315543 5.340837 7.037681 5.414552 9.135952 3.210006 2.997569 3.328119 4.175460 2.167062 4.116803 7.830108 6.683554 1.105527 9.440002 10.262228 6.382790 4.236566 2.726760 4.622168 3.779152 7.688044 7.949429 5.493611 0.000000 4.299650 5.701166 6.840027 5.429320 9.076839 3.190058 3.003307 3.316655 4.168101 2.165802 4.604374 7.802530 6.596494 1.105568 9.568433 10.184095 6.978081 3.822738 2.674756 5.052790 4.684657 7.892526 7.752042 5.624177 1.787363 0.000000 3.976307 6.435898 6.817592 5.736176 9.304497 2.536184 3.518088 4.355688 4.354434 2.145884 5.436898 8.143223 6.782686 1.102047 9.529213 10.559679 7.617557 5.069907 3.945321 6.089649 5.202623 8.208655 8.327029 6.118600 1.789554 1.787972 0.000000 4.804438 6.048284 2.423245 3.916346 2.114538 6.257307 6.214087 7.088999 4.847160 6.891745 7.098685 2.706888 2.699176 8.387257 1.101130 3.400297 6.441647 7.121026 8.125893 8.065880 7.199799 3.108189 3.723631 4.481493 8.813891 8.941844 8.756283 0.000000 5.944043 5.896360 3.841730 4.521143 2.173999 7.374254 6.899272 7.495120 5.667075 7.785386 7.135631 2.817363 3.550799 9.252886 1.120965 2.829070 5.873655 7.539270 8.569286 7.986450 7.204231 2.669517 3.794331 4.700401 9.501963 9.822531 9.750451 1.810447 0.000000 6.511111 7.126107 3.879369 5.313682 2.113852 7.982667 7.752235 8.457521 6.417033 8.551126 8.353169 3.400918 4.025640 10.054269 1.104048 2.666105 7.316525 8.352399 9.536023 9.220306 8.545487 3.800973 4.201697 5.699671 10.471749 10.544199 10.474303 1.782690 1.801062 0.000000 7.565688 7.046062 4.864372 5.785051 2.112940 9.035563 8.264816 8.604801 7.090155 9.323569 8.429707 3.383847 4.612493 10.794578 2.672410 1.104319 7.145103 8.234742 9.702597 9.088279 8.875546 3.851631 3.578804 5.883224 11.198221 11.088466 11.393423 3.642326 3.139747 2.398822 0.000000 7.251507 5.803002 4.976900 5.159838 2.181627 8.672651 7.569948 7.705351 6.540274 8.761626 7.256552 2.810270 4.308021 10.183273 2.834993 1.121537 5.640742 7.411243 8.801684 7.829722 7.664545 2.765331 2.994064 4.971483 10.426882 10.507646 10.886379 3.854950 2.747154 3.129466 1.796777 0.000000 7.020515 5.870967 4.598918 4.956330 2.122689 8.412931 7.286255 7.393702 6.287909 8.476518 7.248033 2.672025 4.033129 9.877536 3.410708 1.105430 6.075755 6.878773 8.465370 7.788599 7.860212 3.205430 2.320696 4.877996 10.264948 10.039166 10.589051 4.216316 3.850899 3.650942 1.786158 1.802118 0.000000 5.998134 2.069071 5.676913 3.856258 4.937446 6.912609 5.031440 4.519749 4.788009 6.371997 3.375430 3.793393 4.443571 7.427161 5.543028 5.130493 1.101506 4.563536 5.423462 3.678598 3.689886 2.865327 3.751258 2.893406 7.255064 7.747207 8.351730 5.863991 5.103162 6.526923 6.193854 4.615569 5.169376 0.000000 5.757199 2.134361 6.219279 4.176349 6.124184 6.388551 4.623277 4.145637 4.663772 5.757528 2.740259 4.907783 5.089988 6.618256 6.449315 6.594720 1.108862 4.606154 4.852088 3.096674 2.515961 3.958699 5.082123 3.307079 6.225954 7.085193 7.503348 6.530323 5.918134 7.502081 7.628273 6.111889 6.762458 1.806302 0.000000 6.635115 2.126007 6.939493 4.784474 6.600077 7.223988 5.092149 4.135140 5.339531 6.380956 2.733748 5.333236 5.716141 7.121785 7.267588 6.809759 1.108153 4.248986 4.753581 2.502209 3.089616 4.528470 5.122771 3.756031 6.760121 7.325164 8.135251 7.487739 6.864572 8.278783 7.893831 6.337793 6.698221 1.803956 1.808688 0.000000 0.6629095 0.2587349 0.1960939 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= 203 203 203 204 204 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 49869 LenC2= 8739 LenP2D= 27920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.02D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 204 204 204 204 204 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -818.988166879823 -818.898740136948 0.089426742875 -819.224120122272 -0.325379985324 -819.244214940135 -0.020094817863 -819.339479179254 -0.095264239119 -819.346720478534 -0.007241299280 -819.348184181224 -0.001463702690 -819.348329538661 -0.000145357437 -819.348344659582 -0.000015120921 -819.348396996197 -0.000052336615 -819.348396711053 0.000000285144 -819.348397392502 -0.000000681449 -819.348397429448 -0.000000036946 -819.348397478700 -0.000000049252 -819.348397480629 -0.000000001929 -819.348397480760 -0.000000000131 -819.348397480767 -0.000000000007 -819.348397480781 -0.000000000015 -819.348397481 18 8.169276045813e+02 -4.450160602667e+03 1.545639881022e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09663386e+00 3.22123254e+00 -1.18242337e+00 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 8 8 8 7 7 7 6 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 1 1 1 0.035155817 -0.022933288 0.012931603 0.024592666 -0.015536801 -0.006892472 -0.003733929 -0.033247830 0.018090475 -0.020792263 -0.006876366 0.000525457 0.001919931 -0.002208666 -0.002729086 -0.031737658 -0.028149878 0.019308963 -0.016638061 0.013458954 -0.009052018 -0.000100866 0.011242578 -0.003870793 0.053257237 0.019281084 -0.013588785 -0.020581415 -0.007775316 0.006599618 -0.009729931 -0.009760441 -0.010956955 0.010772859 -0.011454382 0.002994548 0.005110707 0.028539826 -0.017554080 -0.012289565 -0.000227109 0.000852468 0.006585175 -0.004999749 0.012703080 0.006740744 -0.008913645 -0.002950944 0.006836905 0.008638058 0.008860072 0.003010983 0.004627319 -0.006023672 -0.005684783 0.000836356 -0.002333140 -0.006408740 0.008543633 -0.006373326 -0.009461807 -0.001896502 0.006463903 -0.006905054 0.015323223 -0.003070196 0.005162662 -0.000776597 -0.006882537 0.001810872 0.006238687 0.001765037 -0.004325351 0.005997642 0.001556156 -0.005020700 0.000110069 -0.006247296 0.000963061 -0.004022700 0.002290546 -0.004518647 -0.005094656 -0.002848591 -0.005071709 0.015109923 0.001410427 0.005933016 0.000319036 0.000876240 0.003300486 -0.000536060 0.004736209 -0.000827145 0.015896168 -0.001548759 -0.000201467 -0.002094143 -0.006209391 0.005412942 -0.000244786 0.001553560 -0.007697990 0.001757215 0.008492487 -0.004838986 0.010829143 -0.002878811 0.053257237 0.012138865 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -819.382040451337 -819.382075707712 -0.000035256375 -819.382075260359 0.000000447352 -819.382075885375 -0.000000625016 -819.382075957974 -0.000000072599 -819.382075963345 -0.000000005371 -819.382075964827 -0.000000001482 -819.382075964894 -0.000000000066 -819.382075964921 -0.000000000027 -819.382075965 9 8.155485853587e+02 -4.413700645015e+03 1.528374855819e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 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 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 -18.828469 -18.802691 -18.736461 -14.036040 -14.031917 -13.990758 -10.004719 -9.998032 -9.973099 -9.966202 -9.940497 -9.936303 -9.929369 -9.916274 -9.912257 -9.905958 -9.899316 -1.022687 -0.965552 -0.950776 -0.861299 -0.838678 -0.795241 -0.745133 -0.698500 -0.667644 -0.659262 -0.637926 -0.633235 -0.591693 -0.578081 -0.536502 -0.523849 -0.490439 -0.476445 -0.463423 -0.454627 -0.440367 -0.428112 -0.424368 -0.418537 -0.410348 -0.408750 -0.391981 -0.380598 -0.376084 -0.363973 -0.361061 -0.356604 -0.348126 -0.343712 -0.340343 -0.338094 -0.328919 -0.318916 -0.315048 -0.313141 -0.306747 -0.269345 -0.245928 -0.243300 -0.241627 -0.200346 -0.192337 -0.158597 -0.054741 -0.011341 0.006691 0.022329 0.029532 0.058161 0.068718 0.078845 0.089211 0.089659 0.102781 0.103007 0.114454 0.117541 0.128763 0.130838 0.141241 0.144017 0.145832 0.152334 0.154352 0.158010 0.163087 0.165689 0.171894 0.175714 0.180446 0.186678 0.194655 0.198438 0.200326 0.207149 0.216173 0.226930 0.235796 0.244582 0.251898 0.253561 0.260303 0.262887 0.271477 0.273088 0.285314 0.291405 0.297695 0.305755 0.316158 0.321897 0.329395 0.330583 0.339189 0.345756 0.355119 0.358960 0.371287 0.385308 0.390462 0.399019 0.403703 0.426343 0.430045 0.438593 0.451593 0.465509 0.465722 0.486232 0.498872 0.515803 0.533761 0.539194 0.545150 0.586281 0.603901 0.620531 0.626372 0.650710 0.653478 0.670868 0.712752 0.734925 0.747746 0.763228 0.773924 0.810221 0.824202 0.828024 0.850324 0.860969 0.870622 0.878108 0.898628 0.911225 0.923534 0.948027 0.964197 0.969733 0.976427 0.988700 1.002472 1.017374 1.034502 1.040749 1.050014 1.075286 1.079187 1.106422 1.114434 1.123138 1.127473 1.131063 1.150277 1.163976 1.179733 1.196541 1.215674 1.249105 1.280767 1.313438 1.355729 1.358427 1.416023 1.461837 1.494347 1.684644 1.703140 1.751625 22.345767 22.442757 22.477694 22.524308 22.542894 22.554093 22.600992 22.621189 22.627426 22.642887 22.742635 31.494387 31.518944 31.531255 41.484171 41.510659 41.559826 29.115881 29.118814 29.116854 22.043350 22.047932 22.049852 15.957676 15.955187 15.959706 15.958859 15.953409 15.956635 15.956634 15.953491 15.957849 15.955975 15.957604 2.380374 2.494306 2.503363 2.155651 1.791673 2.098546 1.650043 1.719260 1.623384 1.520472 1.633002 1.429188 1.674784 1.604268 1.559352 1.659016 1.677434 1.505742 1.537062 1.172647 1.325163 1.125323 1.261604 1.249028 1.273196 1.296577 1.284116 1.130749 1.465165 1.399328 1.430925 1.200552 1.362457 1.553629 1.470857 1.505374 1.360474 1.287416 2.213248 1.357965 2.117665 1.832750 2.060825 2.090808 1.880140 2.410423 1.751892 1.671369 2.106391 2.101045 1.979221 2.548925 1.969858 1.304235 1.283747 1.401621 1.505336 1.438101 1.325598 1.229850 1.432742 1.349646 1.331026 0.998175 1.340968 1.678843 1.216540 1.273843 1.265778 1.587060 1.483651 1.382894 1.395536 1.473234 1.398354 1.256757 1.429602 1.374958 1.365104 1.706164 1.561578 1.516071 1.160559 1.251211 1.581614 1.711833 1.651697 1.471389 1.775935 1.409719 1.665690 1.587875 1.659602 1.708681 1.990424 1.687346 1.582304 1.525129 1.824191 1.507858 2.140332 1.978165 2.048033 1.900319 2.206054 2.144147 1.818107 2.270413 2.841318 1.949396 1.913271 2.054382 2.207907 2.176215 2.699828 2.417344 2.072981 3.038916 1.878738 2.435590 2.116474 2.047357 1.835003 2.357717 2.185792 2.299552 2.702774 2.514583 2.513316 2.531797 2.449157 2.644561 2.827164 2.737488 2.827842 2.740707 2.866238 2.765254 2.783510 2.925457 2.888780 2.988454 2.915783 2.702926 2.693481 2.701401 2.563664 2.849282 2.707446 2.624630 2.602313 2.795064 2.708961 2.782360 2.677595 2.834836 2.788892 2.689499 2.635721 2.671697 2.831564 2.928605 2.783471 2.581907 2.690514 2.957117 2.967816 3.081003 4.123679 4.013133 3.787195 5.126155 5.139443 5.270017 57.411291 57.405218 57.388389 57.402136 57.386765 57.410272 57.396677 57.392192 57.391421 57.388392 57.394930 80.065225 80.072722 80.072111 105.846479 105.842453 105.845064 8.155485853587D+02 PT4519.800S 2017-05-24T16:43:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N N N C 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 H H H -0.147459 -0.267445 -0.142544 -0.430045 -0.029081 -0.049692 0.077709 -0.535919 0.290015 0.079397 -0.248894 -0.522771 0.171212 -0.775921 -0.655413 -0.630692 -0.505870 0.209372 0.227646 0.202426 0.197100 0.189368 0.257258 0.331096 0.225981 0.237376 0.263039 0.278045 0.179735 0.227546 0.236230 0.183376 0.229102 0.236321 0.209265 0.203131 0.00000 -13.99076 -10.00472 -9.99803 -9.97310 -9.96620 -9.94050 -9.93630 -9.92937 -9.91627 -9.91226 -9.90596 -9.89932 -1.02269 -0.96555 -0.95078 -0.86130 -0.83868 -0.79524 -0.74513 -0.69850 -0.66764 -0.65926 -0.63793 -0.63323 -0.59169 -0.57808 -0.53650 -0.52385 -0.49044 -0.47645 -0.46342 -0.45463 -0.44037 -0.42811 -0.42437 -0.41854 -0.41035 -0.40875 -0.39198 -0.38060 -0.37608 -0.36397 -0.36106 -0.35660 -0.34813 -0.34371 -0.34034 -0.33809 -0.32892 -0.31892 -0.31505 -0.31314 -0.30675 -0.26934 -0.24593 -0.24330 -0.24163 -0.20035 -0.19234 -0.15860 -0.05474 -0.01134 0.00669 0.02233 0.02953 0.05816 0.06872 0.07885 0.08921 0.08966 0.10278 0.10301 0.11445 0.11754 0.12876 0.13084 0.14124 0.14402 0.14583 0.15233 0.15435 0.15801 0.16309 0.16569 0.17189 0.17571 0.18045 0.18668 0.19465 0.19844 0.20033 0.20715 0.21617 0.22693 0.23580 0.24458 0.25190 0.25356 0.26030 0.26289 0.27148 0.27309 0.28531 0.29140 0.29770 0.30576 0.31616 0.32190 0.32939 0.33058 0.33919 0.34576 0.35512 0.35896 0.37129 0.38531 0.39046 0.39902 0.40370 0.42634 0.43004 0.43859 0.45159 0.46551 0.46572 0.48623 0.49887 0.51580 0.53376 0.53919 0.54515 0.58628 0.60390 0.62053 0.62637 0.65071 0.65348 0.67087 0.71275 0.73493 0.74775 0.76323 0.77392 0.81022 0.82420 0.82802 0.85032 0.86097 0.87062 0.87811 0.89863 0.91122 0.92353 0.94803 0.96420 0.96973 0.97643 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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 H 1S 2S 19 H 1S 2S 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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 H 1S|2S|19 H 1S|2S|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13266 0.85889 0.98373 0.90933 1.04789 1.08676 1.19984 0.29211 0.27059 0.40408 1.13234 0.85950 0.93604 0.90929 1.02651 1.09210 1.30316 0.28163 0.33348 0.46725 1.13254 0.85913 0.97937 0.85481 1.30974 1.05731 1.00451 0.41247 0.21531 0.35803 1.15912 0.83106 0.82147 0.75462 0.95483 1.02627 1.15249 0.07154 0.21841 0.46826 1.15934 0.83101 0.83120 0.70910 0.89055 1.13875 0.99618 0.06114 0.30086 0.14529 1.16044 0.82953 0.94555 0.85617 0.67004 1.04764 0.98251 0.02600 0.26508 0.28823 1.17421 0.81405 0.73694 0.41053 0.87466 0.89364 0.87795 -0.03680 0.02954 0.16308 1.17422 0.81417 0.71920 0.68257 0.93606 0.84990 0.90467 0.21759 0.05971 0.17089 1.17437 0.81403 0.77455 0.28057 0.91160 0.78789 0.83713 -0.01486 0.04045 0.13691 1.17442 0.81393 0.77227 0.36469 0.91300 0.85111 0.80289 -0.07682 0.08580 0.18565 1.17448 0.81416 0.74860 0.60932 0.68943 0.91933 0.95530 0.03734 0.10622 0.19001 1.17430 0.81412 0.72731 0.67896 0.81991 0.88737 0.93902 0.06285 0.17019 0.20677 1.17458 0.81406 0.79087 0.26457 0.85298 0.87876 0.73469 0.09191 0.04055 0.16342 1.17417 0.81435 0.72463 0.70739 0.86327 0.94407 0.93301 0.15430 0.24014 0.21454 1.17428 0.81435 0.73266 0.70016 0.95134 0.93785 0.79073 0.22888 0.20535 0.09684 1.17430 0.81434 0.73452 0.68045 0.88347 0.87152 0.91837 0.17229 0.16050 0.19930 1.17437 0.81434 0.74878 0.66394 0.95334 0.75781 0.91634 0.20118 0.08586 0.16952 0.50738 0.24783 0.51042 0.26737 0.51509 0.27612 0.51288 0.27140 0.50613 0.31169 0.50993 0.24424 0.46322 0.13130 0.50744 0.26462 0.50704 0.25698 0.50553 0.23461 0.50917 0.21015 0.50889 0.31696 0.51327 0.26600 0.51274 0.25801 0.50909 0.31060 0.51340 0.26346 0.51310 0.25574 0.51147 0.26990 0.51192 0.26719 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 O O O N N N C 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 H H H -0.185885 -0.341303 -0.183239 -0.458073 -0.063416 -0.071191 0.062189 -0.528994 0.257359 0.113063 -0.244197 -0.480796 0.193608 -0.769877 -0.632450 -0.609055 -0.485482 0.244799 0.222208 0.208795 0.215714 0.182178 0.245831 0.405480 0.227941 0.235982 0.259860 0.280681 0.174149 0.220733 0.229253 0.180310 0.223141 0.231162 0.218626 0.220895 0.00000 -1.14095145e+00 3.71564887e+00 -6.19915446e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9000 9.4442 -1.5757 10.0043 -86.1182 -106.4109 -102.4737 1.1338 5.6659 4.7618 12.2161 -8.0766 -4.1395 1.1338 5.6659 4.7618 -28.1365 55.1106 -14.3170 -9.0515 20.2387 -8.4357 6.9033 -4.9241 -11.3376 -10.7170 -4648.4269 -1830.7292 -380.8577 -178.3886 -72.7277 -344.9078 166.1547 -140.5908 129.8250 -1183.2991 -904.2878 -391.4465 27.3531 -22.5503 -105.4859 0 -819.382076 7.475E-9 2.347E-5 9.082361,-6.0047537,-3.0776073,0.842927,4.212449,3.5402685 C01 [X(C11H19N3O3)] -1.1409515 3.7156489 -0.6199154 @ 0.000061671 0.000077935 -0.000044786 -0.000037461 0.000004173 -0.000010307 -0.000012293 -0.000027954 0.000010457 -0.000091138 0.000008604 0.000034171 -0.000013551 -0.000009547 0.000013121 -0.000043385 -0.000050817 0.000048898 -0.000011480 0.000056524 -0.000019478 -0.000016804 -0.000019731 -0.000010302 0.000068124 -0.000074326 0.000017654 -0.000017346 0.000022736 -0.000006583 0.000049384 -0.000009079 0.000005551 0.000009205 0.000018764 -0.000011320 0.000048476 0.000014298 -0.000014940 -0.000003533 -0.000004813 -0.000003570 0.000009715 -0.000015346 0.000018646 0.000011653 -0.000001299 -0.000019106 0.000020000 -0.000016941 -0.000001452 0.000006902 0.000007031 -0.000005330 0.000000042 -0.000019461 -0.000008138 -0.000009235 0.000010623 -0.000011744 -0.000008531 0.000017663 0.000001652 -0.000017670 0.000000043 0.000011370 0.000000480 -0.000001107 -0.000005762 0.000015348 -0.000035276 0.000002705 0.000000912 0.000005056 -0.000002448 -0.000001178 -0.000003269 -0.000004515 0.000001414 -0.000005062 0.000005455 -0.000007934 0.000006279 -0.000004307 0.000001829 0.000013811 0.000007049 0.000003488 0.000008586 0.000001932 0.000003593 -0.000001753 0.000007967 -0.000001731 0.000010663 0.000007205 -0.000004354 0.000000514 0.000001125 0.000004280 -0.000002275 -0.000008125 -0.000008251 0.000004645 0.000002504 -0.000010641 0.000010110 -0.000005249 222.1359999999999 AuxInfo=1/0/N:14,15,16,17,8,11,12,10,7,13,9,4,6,5,3,2,1/E:(2,3)/CRV:8.3,9.3,10.3,11.3,13.2,15.1/rA:36OOO1NNN2C3CC3C3CCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s7;s1s4s7;s6s7;s2s8;s5;s3s4s12;s10;s5;s5;s2;s8;s8;s11;s11;s12;s12;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000056213 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H19N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1359999999999 0 1 AuxInfo=1/0/N:14,15,16,17,8,11,12,10,7,13,9,4,6,5,3,2,1/E:(2,3)/CRV:8.3,9.3,10.3,11.3,13.2,15.1/rA:36OOO1NNN2C3CC3C3CCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s7;s1s4s7;s6s7;s2s8;s5;s3s4s12;s10;s5;s5;s2;s8;s8;s11;s11;s12;s12;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28113.inp" -scrdir="/scratch/" chk=000056213-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000056213 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 16 16 16 14 14 14 12 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 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 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 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 (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| 0.000136 0.000046 0.037572 0.013246 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.930904e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1250.3951320026 208 484 208 65 65 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 36 36 36 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 0 222.1359999999999 AuxInfo=1/0/N:14,15,16,17,8,11,12,10,7,13,9,4,6,5,3,2,1/E:(2,3)/CRV:8.3,9.3,10.3,11.3,13.2,15.1/rA:36OOO1NNN2C3CC3C3CCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s7;s1s4s7;s6s7;s2s8;s5;s3s4s12;s10;s5;s5;s2;s8;s8;s11;s11;s12;s12;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.572966 0.000000 2.897648 5.050355 0.000000 2.422209 2.765553 2.354015 0.000000 5.470495 5.369930 2.889862 3.737545 0.000000 1.485276 5.234848 4.345878 3.650538 6.940720 0.000000 2.293874 3.114220 4.342943 2.506209 6.235194 2.334653 0.000000 3.762280 2.450684 5.348643 3.188251 6.720495 3.789437 1.511234 0.000000 1.391939 3.238221 2.973629 1.389323 5.012239 2.321522 1.397490 2.613898 0.000000 2.246988 4.489073 4.946527 3.607492 7.244122 1.356719 1.441120 2.649941 2.242159 0.000000 4.559344 1.479394 5.811699 3.463919 6.648369 4.788912 2.582716 1.539835 3.321813 3.760871 0.000000 4.507349 3.942013 2.492130 2.433084 1.460086 5.914998 4.907328 5.287358 3.791263 6.028875 5.198116 0.000000 3.014689 3.890654 1.254213 1.408613 2.525199 4.453669 3.808404 4.554382 2.517505 4.729866 4.807090 1.548659 0.000000 3.688897 5.458772 6.433233 5.049367 8.726743 2.463546 2.649790 3.294747 3.717398 1.504833 4.401186 7.477590 6.218505 0.000000 5.601431 6.058284 3.119697 4.281163 1.475699 7.075462 6.723760 7.405926 5.412654 7.567151 7.266815 2.464022 3.067079 9.065655 0.000000 6.830502 5.959913 4.313581 4.869664 1.472882 8.277033 7.325980 7.579744 6.217665 8.454778 7.356434 2.439303 3.824663 9.903957 2.461951 0.000000 5.738656 1.465719 5.958448 3.855342 5.708930 6.447054 4.456216 3.786768 4.493990 5.751846 2.453865 4.430103 4.749779 6.660906 6.278094 6.067981 0.000000 4.176093 2.606039 5.288026 3.250851 6.469969 4.376971 2.169314 1.108635 2.955770 3.352863 2.150845 5.059574 4.465739 4.034709 7.348561 7.213507 3.993926 0.000000 4.409858 3.381758 6.313455 4.239176 7.816745 4.068198 2.141655 1.106004 3.471010 2.750727 2.146130 6.388979 5.602232 2.843696 8.484878 8.678473 4.577899 1.771706 0.000000 5.618105 2.111284 6.804632 4.458033 7.435957 5.754591 3.520039 2.188821 4.367982 4.617617 1.110830 5.989834 5.756358 5.015041 8.147798 7.993318 2.696050 2.527330 2.412285 0.000000 4.550269 2.124714 6.079757 3.807268 7.032629 4.659180 2.794335 2.199105 3.513250 3.700482 1.110249 5.628964 5.147199 4.255805 7.442335 7.827490 2.701977 3.087643 2.584769 1.809164 0.000000 4.757074 3.392687 3.254259 2.569441 2.167052 6.094573 4.904132 5.146389 3.920143 6.090470 4.741366 1.128589 2.173713 7.492513 2.782608 2.848905 3.577616 5.064880 6.244963 5.502730 5.058727 0.000000 4.946299 3.809574 3.115964 2.727684 2.094178 6.259122 4.972645 5.106605 4.045801 6.200130 5.079642 1.108861 2.153846 7.578543 3.402524 2.570953 4.383806 4.661923 6.187881 5.730439 5.708544 1.788720 0.000000 3.278372 1.780132 3.271240 1.043409 3.973384 4.319050 2.663694 2.842069 2.025314 3.984729 2.739451 2.532120 2.129333 5.298882 4.636586 4.866356 2.855647 2.874315 3.942591 3.653041 3.199427 2.327285 2.623291 0.000000 4.315544 5.340837 7.037680 5.414551 9.135952 3.210005 2.997569 3.328118 4.175460 2.167062 4.116802 7.830107 6.683554 1.105527 9.440002 10.262228 6.382790 4.236566 2.726759 4.622168 3.779152 7.688044 7.949428 5.493611 0.000000 4.299650 5.701167 6.840027 5.429320 9.076839 3.190058 3.003307 3.316654 4.168101 2.165802 4.604374 7.802530 6.596494 1.105569 9.568433 10.184096 6.978081 3.822738 2.674756 5.052790 4.684657 7.892527 7.752042 5.624178 1.787364 0.000000 3.976307 6.435898 6.817591 5.736175 9.304497 2.536184 3.518087 4.355687 4.354433 2.145884 5.436898 8.143222 6.782685 1.102048 9.529213 10.559679 7.617557 5.069907 3.945321 6.089649 5.202623 8.208654 8.327029 6.118600 1.789555 1.787973 0.000000 4.804437 6.048284 2.423246 3.916345 2.114538 6.257308 6.214088 7.089000 4.847160 6.891745 7.098686 2.706888 2.699176 8.387257 1.101131 3.400297 6.441647 7.121026 8.125894 8.065880 7.199799 3.108189 3.723631 4.481494 8.813891 8.941844 8.756282 0.000000 5.944042 5.896359 3.841730 4.521142 2.173998 7.374254 6.899272 7.495120 5.667075 7.785386 7.135631 2.817363 3.550799 9.252886 1.120966 2.829070 5.873655 7.539270 8.569286 7.986450 7.204231 2.669516 3.794331 4.700401 9.501963 9.822531 9.750450 1.810447 0.000000 6.511110 7.126107 3.879370 5.313682 2.113852 7.982666 7.752235 8.457521 6.417033 8.551126 8.353170 3.400918 4.025640 10.054268 1.104048 2.666105 7.316525 8.352399 9.536023 9.220306 8.545488 3.800973 4.201696 5.699671 10.471749 10.544200 10.474302 1.782690 1.801063 0.000000 7.565687 7.046062 4.864373 5.785051 2.112939 9.035563 8.264816 8.604801 7.090155 9.323568 8.429707 3.383847 4.612493 10.794578 2.672409 1.104319 7.145103 8.234742 9.702597 9.088278 8.875546 3.851630 3.578804 5.883224 11.198220 11.088466 11.393422 3.642326 3.139747 2.398822 0.000000 7.251507 5.803001 4.976900 5.159838 2.181627 8.672650 7.569948 7.705351 6.540273 8.761626 7.256552 2.810270 4.308020 10.183272 2.834993 1.121537 5.640741 7.411243 8.801684 7.829722 7.664545 2.765330 2.994063 4.971482 10.426881 10.507646 10.886378 3.854950 2.747154 3.129466 1.796777 0.000000 7.020514 5.870966 4.598919 4.956330 2.122689 8.412930 7.286255 7.393702 6.287909 8.476518 7.248033 2.672026 4.033129 9.877535 3.410708 1.105430 6.075755 6.878773 8.465369 7.788598 7.860212 3.205429 2.320695 4.877995 10.264947 10.039165 10.589050 4.216315 3.850899 3.650943 1.786158 1.802119 0.000000 5.998134 2.069071 5.676914 3.856258 4.937447 6.912609 5.031440 4.519750 4.788009 6.371997 3.375430 3.793394 4.443571 7.427160 5.543029 5.130493 1.101506 4.563536 5.423462 3.678598 3.689886 2.865328 3.751258 2.893406 7.255063 7.747207 8.351730 5.863992 5.103162 6.526923 6.193854 4.615569 5.169376 0.000000 5.757198 2.134360 6.219279 4.176350 6.124185 6.388550 4.623277 4.145638 4.663772 5.757527 2.740259 4.907783 5.089987 6.618255 6.449315 6.594720 1.108863 4.606154 4.852088 3.096674 2.515961 3.958700 5.082123 3.307078 6.225953 7.085193 7.503347 6.530323 5.918134 7.502081 7.628273 6.111889 6.762458 1.806302 0.000000 6.635115 2.126007 6.939493 4.784475 6.600078 7.223988 5.092150 4.135141 5.339531 6.380957 2.733749 5.333236 5.716141 7.121785 7.267589 6.809759 1.108153 4.248987 4.753582 2.502209 3.089617 4.528471 5.122771 3.756031 6.760121 7.325165 8.135251 7.487739 6.864571 8.278784 7.893831 6.337793 6.698221 1.803956 1.808688 0.000000 C11H19N3O3 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 0 222.1359999999999 AuxInfo=1/0/N:14,15,16,17,8,11,12,10,7,13,9,4,6,5,3,2,1/E:(2,3)/CRV:8.3,9.3,10.3,11.3,13.2,15.1/rA:36OOO1NNN2C3CC3C3CCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s7;s1s4s7;s6s7;s2s8;s5;s3s4s12;s10;s5;s5;s2;s8;s8;s11;s11;s12;s12;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6629095 0.2587349 0.1960939 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= 49869 LenC2= 8739 LenP2D= 27920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.02D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 204 204 204 204 204 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -819.054959081547 -818.957100262503 0.097858819045 -819.259326526895 -0.302226264392 -819.300211008763 -0.040884481868 -819.374506082294 -0.074295073531 -819.380255249435 -0.005749167141 -819.381809223692 -0.001553974257 -819.381952281454 -0.000143057762 -819.381967361660 -0.000015080205 -819.382093202616 -0.000125840957 -819.382091346015 0.000001856601 -819.382093617991 -0.000002271976 -819.382093611165 0.000000006827 -819.382093636507 -0.000000025342 -819.382093638680 -0.000000002173 -819.382093638937 -0.000000000257 -819.382093638957 -0.000000000020 -819.382093638952 0.000000000005 -819.382093639 18 8.155485126159e+02 -4.413700649743e+03 1.528374911485e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 939524096 MDV= 703135123 LenX= 703135123 LenY= 703091418 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812855. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.29D-15 1.00D-09 XBig12= 3.27D+02 1.22D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.29D-15 1.00D-09 XBig12= 1.39D+02 2.95D+00. 108 vectors produced by pass 2 Test12= 9.29D-15 1.00D-09 XBig12= 3.03D-01 7.66D-02. 108 vectors produced by pass 3 Test12= 9.29D-15 1.00D-09 XBig12= 1.26D-04 7.30D-04. 62 vectors produced by pass 4 Test12= 9.29D-15 1.00D-09 XBig12= 9.59D-09 1.17D-05. 4 vectors produced by pass 5 Test12= 9.29D-15 1.00D-09 XBig12= 9.92D-13 1.55D-07. 2 vectors produced by pass 6 Test12= 9.29D-15 1.00D-09 XBig12= 3.45D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 500 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.954 2.197 153.092 0.629 -6.186 103.562 335.094 -12.794 284.086 -2.566 -20.399 170.857 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2236.900S 2017-05-24T16:52:32.000+02:00 -18.82847 -18.80271 -18.73645 -14.03604 -14.03192 -13.99075 -10.00472 -9.99803 -9.97310 -9.96620 -9.94049 -9.93630 -9.92937 -9.91628 -9.91225 -9.90596 -9.89932 -1.02269 -0.96556 -0.95077 -0.86129 -0.83868 -0.79524 -0.74513 -0.69850 -0.66764 -0.65926 -0.63793 -0.63323 -0.59169 -0.57808 -0.53650 -0.52385 -0.49044 -0.47644 -0.46342 -0.45463 -0.44037 -0.42811 -0.42437 -0.41854 -0.41035 -0.40875 -0.39198 -0.38060 -0.37608 -0.36397 -0.36106 -0.35661 -0.34813 -0.34371 -0.34034 -0.33809 -0.32892 -0.31891 -0.31505 -0.31314 -0.30675 -0.26934 -0.24593 -0.24331 -0.24163 -0.20034 -0.19234 -0.15859 -0.05474 -0.01134 0.00667 0.02232 0.02954 0.05816 0.06872 0.07885 0.08920 0.08965 0.10278 0.10300 0.11446 0.11754 0.12877 0.13082 0.14124 0.14401 0.14583 0.15232 0.15434 0.15801 0.16309 0.16569 0.17189 0.17571 0.18044 0.18668 0.19465 0.19844 0.20032 0.20713 0.21615 0.22693 0.23578 0.24458 0.25191 0.25354 0.26030 0.26288 0.27147 0.27311 0.28532 0.29139 0.29769 0.30579 0.31615 0.32191 0.32939 0.33058 0.33919 0.34578 0.35513 0.35897 0.37130 0.38534 0.39049 0.39904 0.40377 0.42634 0.43004 0.43858 0.45158 0.46551 0.46571 0.48625 0.49886 0.51581 0.53374 0.53920 0.54514 0.58627 0.60393 0.62053 0.62638 0.65070 0.65348 0.67087 0.71276 0.73492 0.74772 0.76323 0.77390 0.81023 0.82419 0.82800 0.85031 0.86095 0.87061 0.87810 0.89861 0.91122 0.92353 0.94803 0.96421 0.96972 0.97644 0.98868 1.00246 1.01735 1.03450 1.04075 1.05000 1.07532 1.07918 1.10642 1.11446 1.12314 1.12747 1.13106 1.15028 1.16398 1.17973 1.19653 1.21569 1.24912 1.28077 1.31344 1.35575 1.35842 1.41606 1.46183 1.49434 1.68464 1.70316 1.75164 22.34577 22.44276 22.47769 22.52430 22.54290 22.55409 22.60099 22.62119 22.62742 22.64288 22.74263 31.49439 31.51895 31.53126 41.48415 41.51066 41.55983 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 O O O N N N C 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 H H H -0.185874 -0.341290 -0.183272 -0.457999 -0.063440 -0.071199 0.062145 -0.529029 0.257304 0.113132 -0.244136 -0.480845 0.193667 -0.769902 -0.632486 -0.609045 -0.485591 0.244811 0.222216 0.208769 0.215714 0.182203 0.245840 0.405492 0.227947 0.235978 0.259860 0.280688 0.174176 0.220744 0.229255 0.180295 0.223138 0.231190 0.218644 0.220900 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 O O O N N N C C C C C C C C C C C -0.185874 -0.341290 -0.183272 -0.052508 -0.063440 -0.071199 0.062145 -0.062002 0.257304 0.113132 0.180347 -0.052802 0.193667 -0.046117 0.043122 0.023643 0.185144 0.00000 -6.15604702e-01 3.88447484e+00 1.53828235e-01 2.16953979e+02 2.19722191e+00 1.53091995e+02 6.28917707e-01 -6.18600022e+00 1.03562386e+02 -4.4203 -0.0009 -0.0003 0.0004 3.0141 8.2202 16.3681 31.1783 37.9788 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 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 16.2665 31.1618 37.9372 56.6593 70.9228 93.1272 108.7688 130.7679 137.9207 157.3609 169.6115 182.9316 211.0942 219.6172 230.2900 236.8586 248.7718 281.2575 282.0477 299.4302 344.7787 352.0018 356.3806 433.6206 455.6621 509.6265 567.2534 584.0290 603.3612 657.7245 700.3595 721.9302 754.3897 782.2540 811.6785 844.4932 890.3614 908.8023 928.9999 971.3700 972.4760 994.4610 1025.3394 1041.1359 1043.6995 1046.7505 1071.3141 1080.2044 1093.7119 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1.1734 1.1865 1.1074 1.0514 1.1757 2.4865 1.1000 1.0646 1.1210 1.1319 1.1809 1.3246 1.0563 1.6445 5.9649 4.1549 1.0701 1.0581 1.0580 1.0513 1.0366 1.0680 1.0374 1.0830 1.1037 1.0709 1.1040 1.0734 1.0965 1.0984 1.1006 1.0980 1.1001 1.0996 1.0822 0.0004 0.0020 0.0035 0.0070 0.0145 0.0156 0.0214 0.0144 0.0175 0.0390 0.0669 0.0712 0.0832 0.0415 0.0366 0.0431 0.0946 0.1243 0.1547 0.1399 0.2676 0.3487 0.2384 0.2695 0.5086 0.4204 0.6959 0.9617 1.3416 1.1907 1.5062 1.5672 1.7830 1.1577 3.1451 1.9201 0.6371 1.4805 1.6223 1.1698 1.2490 1.0180 1.8058 1.0562 0.9839 2.0247 1.7400 1.6531 0.8866 1.2321 1.4453 1.0714 1.1204 1.7798 1.5563 1.1141 1.2020 1.9668 2.2798 2.4953 1.9434 1.9127 1.4235 1.4121 1.3654 2.8395 1.3634 1.4260 1.4670 1.3738 1.3182 1.4845 3.1447 1.3973 1.3550 1.4278 1.4628 1.5324 1.7225 1.3778 2.2407 9.3007 6.7709 4.7982 5.0128 5.0755 5.3701 5.3200 5.5886 5.4474 5.7286 5.8923 5.7363 5.9946 5.8449 6.0063 6.0800 6.1392 6.2400 6.2566 6.2557 6.4373 0.2496 0.9510 1.9340 0.0932 0.8352 2.5592 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