Gaussian 09 GINC-KIMIK2125 CBGUSER 000052345 EM64L-G09RevD.01 18-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 234.18799999999987 0 1 AuxInfo=1/0/N:13,19,16,17,18,14,15,11,12,8,9,4,10,7,6,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.3,15.3,16.3,18.1,19.1/rA:34O1N1CCC3C3C3C3C3C2C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s5;s5;s2s3;s6;s6;s7;s8;s9;s14s15;s11;s12;s17s18;s4;s4;s8;s9;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4377.inp" -scrdir="/scratch/" chk=000052345.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 000052345 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 16 14 12 12 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 1 1 15.9949146 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 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 0 2 0 0 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 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 (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 1 2 3 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 11 11 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 7 10 4 5 7 10 6 20 21 8 9 11 12 13 14 22 15 23 17 24 18 25 26 27 28 16 29 16 30 31 19 32 19 33 34 1.2333 1.161 1.5663 1.5375 1.557 1.4868 1.5154 1.1013 1.0989 1.3725 1.3725 1.3832 1.3832 1.5152 1.3948 1.0829 1.3949 1.0848 1.3948 1.0846 1.3949 1.086 1.0919 1.0944 1.092 1.3947 1.0863 1.3949 1.0861 1.086 1.3947 1.0861 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 7 3 3 3 6 6 20 3 3 8 4 4 11 1 1 3 5 5 14 5 5 15 6 6 17 6 6 18 7 7 7 26 26 27 8 8 16 9 9 16 14 14 15 11 11 19 12 12 19 17 17 18 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 7 10 7 10 10 6 20 21 20 21 21 8 9 9 11 12 12 3 13 13 14 22 22 15 23 23 17 24 24 18 25 25 26 27 28 27 28 28 16 29 29 16 30 30 15 31 31 19 32 32 19 33 33 18 34 34 110.0661 108.6025 108.8024 109.3691 113.9311 105.8792 116.3052 109.0531 111.2501 107.5048 108.3819 103.5181 118.3358 118.3461 123.318 119.1419 119.1472 121.7108 122.1989 119.6255 118.1715 118.3425 124.6018 117.0557 118.3308 122.7412 118.9223 119.1455 121.8891 118.9509 119.1386 121.571 119.2887 110.5581 109.1842 110.3555 107.9586 110.3558 108.3596 120.0045 120.0451 119.9504 120.0052 120.0009 119.9936 119.999 120.0033 119.9977 120.0024 120.0054 119.9916 119.999 120.0109 119.99 120.0036 119.9997 119.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A58 A59 2 2 10 10 3 3 12 12 -1 -2 180.1634 estimate D2E/DX2|estimate D2E/DX2 179.4514 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 D80 D81 5 5 5 7 7 7 10 10 10 4 4 7 7 10 10 4 4 5 5 10 10 3 3 20 20 21 21 3 3 9 9 3 3 8 8 4 4 12 12 4 4 11 11 1 1 1 3 3 3 5 5 22 22 5 5 23 23 6 6 24 24 6 6 25 25 8 8 29 29 9 9 30 30 11 11 32 32 12 12 33 33 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 6 20 21 6 20 21 6 20 21 8 9 8 9 8 9 1 13 1 13 1 13 11 12 11 12 11 12 14 22 14 22 15 23 15 23 17 24 17 24 18 25 18 25 26 27 28 26 27 28 16 29 16 29 16 30 16 30 19 32 19 32 19 33 19 33 15 31 15 31 14 31 14 31 18 34 18 34 17 34 17 34 62.8983 -175.386 -61.8298 -177.3992 -55.6835 57.8727 -62.592 59.1238 172.6799 -122.5096 57.4709 118.2547 -61.7649 0.0049 179.9853 -2.5669 176.6888 117.5697 -63.1747 -119.2664 59.9892 -89.9727 89.996 147.4969 -32.5343 36.207 -143.8242 179.9885 0.0099 0.0091 -179.9695 -179.9783 0.9035 0.0011 -179.1171 179.9881 -1.4086 0.0202 178.6234 -179.9811 0.4969 -0.0131 -179.5352 -125.2287 -6.5988 112.4005 55.4959 174.1258 -66.875 -0.0163 -179.9963 179.9638 -0.0161 -0.004 -179.8149 179.1487 -0.6623 -0.0178 179.6932 -178.6625 1.0485 0.0037 -179.88 179.5368 -0.3469 0.0138 179.9743 179.9937 -0.0458 -0.0034 -179.9639 179.8075 -0.153 0.0088 179.9142 -179.7022 0.2032 -0.0017 -179.9071 179.882 -0.0234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 204 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9654 LenP2D= 32133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.76D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00253 0.00340 0.00504 0.00631 0.01593 0.01734 0.02152 0.02156 0.02156 0.02157 0.02158 0.02158 0.02159 0.02167 0.02188 0.02212 0.02232 0.02247 0.02295 0.02299 0.02348 0.02431 0.02836 0.04542 0.05238 0.05736 0.06751 0.07024 0.07164 0.07716 0.08012 0.09047 0.09413 0.13054 0.14836 0.15856 0.15945 0.15998 0.16000 0.16000 0.16000 0.16001 0.16008 0.16015 0.16036 0.16042 0.16077 0.18564 0.20223 0.21921 0.22001 0.22011 0.22028 0.22076 0.22723 0.23445 0.24587 0.25625 0.25879 0.26225 0.26696 0.29539 0.30321 0.30894 0.31641 0.33645 0.33923 0.34115 0.34399 0.34588 0.34997 0.35252 0.35263 0.35268 0.35273 0.35279 0.35283 0.35419 0.35435 0.35566 0.36180 0.42387 0.42540 0.43084 0.43467 0.46156 0.46485 0.46509 0.46548 0.48263 0.48308 0.50046 0.51748 0.88879 1.24018 RFO step: Lambda=-7.88675656D-08. 1 2 3 0.00133452 0.00000135 0.00000000 0.00000084 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 D80 D81 2.36918 2.25486 2.98790 2.93321 2.99507 2.78599 2.87261 2.08870 2.08399 2.67459 2.68280 2.68183 2.68158 2.86291 2.67070 2.07017 2.66706 2.07142 2.66932 2.07182 2.66937 2.07273 2.08756 2.07961 2.09130 2.66961 2.07014 2.67287 2.07029 2.07018 2.67248 2.07093 2.67193 2.07055 2.07085 1.94940 1.90597 1.90922 1.85369 1.94577 1.89817 1.99491 1.87347 1.85587 1.92869 1.94356 1.86049 2.12901 2.07301 2.08103 2.11170 2.10199 2.06947 2.08475 2.14650 2.05134 2.09931 2.09428 2.08952 2.10054 2.09563 2.08699 2.10759 2.08568 2.08991 2.10884 2.08605 2.08830 1.93679 1.91803 1.91727 1.92420 1.86289 1.90371 2.10081 2.08623 2.09613 2.09866 2.08804 2.09648 2.08602 2.09837 2.09880 2.09735 2.09101 2.09483 2.09625 2.09114 2.09579 2.08687 2.09827 2.09804 3.13923 3.10683 1.12663 -3.01098 -1.02499 -3.11152 -0.96594 1.02005 -1.03599 1.10959 3.09558 -1.98919 1.13422 2.21765 -0.94212 0.15271 -3.00707 -0.41550 2.76209 1.68915 -1.41645 -2.49789 0.67969 -1.54309 1.60660 2.62474 -0.50876 0.56043 -2.57307 3.11881 -0.00948 -0.00452 -3.13280 -3.12084 0.03004 0.00308 -3.12923 -3.13749 0.00420 -0.00384 3.13785 3.13809 -0.00520 0.00440 -3.13889 -2.32227 -0.18949 1.90509 0.78196 2.91474 -1.27387 0.00344 -3.13295 3.13176 -0.00463 -0.00053 -3.13820 3.13182 -0.00585 0.00141 3.13869 -3.14028 -0.00301 -0.00252 -3.14113 3.14077 0.00216 -0.00085 3.13995 3.13551 -0.00687 -0.00060 -3.14139 3.13706 -0.00374 0.00055 3.13764 -3.13672 0.00037 0.00000 -3.13709 3.13860 0.00151 -0.00008 -0.00001 0.00001 -0.00003 0.00009 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00006 0.00000 0.00003 -0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00006 0.00006 0.00000 -0.00002 0.00001 0.00001 -0.00005 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00003 -0.00001 0.00000 -0.00011 0.00000 -0.00006 0.00003 0.00003 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00003 0.00005 0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00008 -0.00002 0.00008 -0.00012 -0.00008 0.00005 -0.00001 0.00002 -0.00006 0.00000 -0.00001 0.00007 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00008 0.00004 0.00005 0.00001 -0.00007 0.00006 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00020 -0.00001 -0.00022 0.00016 -0.00002 -0.00011 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00015 0.00001 -0.00014 -0.00014 -0.00008 -0.00025 -0.00025 -0.00018 -0.00016 -0.00015 -0.00009 -0.00004 0.00016 0.00001 0.00022 0.00007 0.00027 0.00081 0.00064 0.00083 0.00066 0.00070 0.00053 0.00004 0.00014 0.00002 0.00013 -0.00006 0.00005 0.00006 0.00013 -0.00014 -0.00007 -0.00007 0.00000 0.00013 0.00019 0.00001 0.00009 -0.00010 -0.00001 -0.00001 -0.00006 0.00010 0.00004 -0.00236 -0.00204 -0.00232 -0.00219 -0.00187 -0.00215 0.00005 0.00009 -0.00002 0.00002 -0.00002 -0.00002 -0.00008 -0.00008 0.00003 0.00007 -0.00006 -0.00002 -0.00003 -0.00004 0.00003 0.00001 0.00007 0.00000 0.00002 -0.00004 -0.00008 -0.00002 -0.00008 -0.00001 0.00005 0.00001 0.00001 -0.00003 -0.00005 -0.00001 -0.00003 0.00001 -0.00013 -0.00004 -0.00007 -0.00016 0.00050 0.00000 0.00009 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00004 0.00001 0.00003 -0.00002 -0.00002 -0.00002 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00008 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00019 -0.00007 0.00034 0.00007 -0.00014 0.00007 0.00002 0.00008 -0.00006 -0.00006 -0.00005 -0.00011 0.00011 0.00000 -0.00008 0.00004 0.00005 0.00003 0.00003 -0.00005 0.00002 0.00011 -0.00013 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00004 0.00004 -0.00001 -0.00004 0.00004 0.00005 -0.00014 0.00016 -0.00007 -0.00002 0.00002 -0.00001 0.00003 0.00002 -0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00009 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-0.00003 0.00002 0.00001 0.00001 0.00000 0.00005 -0.00001 0.00001 -0.00004 -0.00010 -0.00004 -0.00012 -0.00006 -0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00001 -0.00001 2.36908 2.25484 2.98781 2.93306 2.99546 2.78599 2.87264 2.08872 2.08401 2.67457 2.68282 2.68182 2.68155 2.86290 2.67071 2.07018 2.66702 2.07140 2.66933 2.07182 2.66937 2.07272 2.08753 2.07966 2.09127 2.66959 2.07014 2.67289 2.07029 2.07019 2.67248 2.07092 2.67193 2.07055 2.07085 1.94946 1.90576 1.90924 1.85391 1.94576 1.89808 1.99497 1.87352 1.85589 1.92863 1.94349 1.86051 2.12890 2.07313 2.08101 2.11162 2.10203 2.06951 2.08470 2.14656 2.05133 2.09934 2.09432 2.08945 2.10053 2.09561 2.08701 2.10758 2.08570 2.08991 2.10881 2.08608 2.08830 1.93694 1.91806 1.91710 1.92422 1.86303 1.90353 2.10079 2.08625 2.09614 2.09868 2.08805 2.09645 2.08601 2.09837 2.09880 2.09733 2.09102 2.09483 2.09626 2.09115 2.09578 2.08688 2.09827 2.09803 3.13929 3.10696 1.12630 -3.01131 -1.02528 -3.11166 -0.96609 1.01994 -1.03635 1.10921 3.09525 -1.98822 1.13524 2.21870 -0.94103 0.15373 -3.00600 -0.41319 2.76413 1.69155 -1.41431 -2.49543 0.68190 -1.54333 1.60630 2.62445 -0.50910 0.56020 -2.57335 3.11874 -0.00961 -0.00463 -3.13299 -3.12082 0.03014 0.00314 -3.12908 -3.13751 0.00422 -0.00381 3.13792 3.13811 -0.00517 0.00437 -3.13892 -2.32514 -0.19221 1.90205 0.77935 2.91228 -1.27664 0.00350 -3.13286 3.13189 -0.00447 -0.00049 -3.13814 3.13178 -0.00587 0.00140 3.13870 -3.14033 -0.00304 -0.00251 -3.14112 3.14078 0.00216 -0.00080 3.13994 3.13552 -0.00692 -0.00069 -3.14143 3.13694 -0.00380 0.00054 3.13765 -3.13675 0.00036 0.00001 -3.13710 3.13861 0.00150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000016 0.006692 0.001335 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.494982e-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 1 2 3 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 11 11 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 7 10 4 5 7 10 6 20 21 8 9 11 12 13 14 22 15 23 17 24 18 25 26 27 28 16 29 16 30 31 19 32 19 33 34 1.2537 1.1932 1.5811 1.5522 1.5849 1.4743 1.5201 1.1053 1.1028 1.4153 1.4197 1.4192 1.419 1.515 1.4133 1.0955 1.4113 1.0961 1.4125 1.0964 1.4126 1.0968 1.1047 1.1005 1.1067 1.4127 1.0955 1.4144 1.0956 1.0955 1.4142 1.0959 1.4139 1.0957 1.0958 -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 4 4 4 5 5 7 3 3 3 6 6 20 3 3 8 4 4 11 1 1 3 5 5 14 5 5 15 6 6 17 6 6 18 7 7 7 26 26 27 8 8 16 9 9 16 14 14 15 11 11 19 12 12 19 17 17 18 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 7 10 7 10 10 6 20 21 20 21 21 8 9 9 11 12 12 3 13 13 14 22 22 15 23 23 17 24 24 18 25 25 26 27 28 27 28 28 16 29 29 16 30 30 15 31 31 19 32 32 19 33 33 18 34 34 111.6922 109.2041 109.3903 106.2085 111.4844 108.757 114.2997 107.3421 106.3337 110.5058 111.3577 106.5982 121.9831 118.7746 119.2343 120.9916 120.4352 118.5716 119.4475 122.9853 117.533 120.2817 119.9935 119.7205 120.3518 120.0705 119.5755 120.756 119.5007 119.7433 120.8275 119.5219 119.6505 110.9698 109.8949 109.8513 110.2488 106.7358 109.0747 120.3676 119.5323 120.0994 120.2441 119.6361 120.1194 119.5201 120.2276 120.2523 120.169 119.8059 120.0246 120.1065 119.8133 120.08 119.5689 120.2217 120.2088 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 2 10 3 12 -1 179.8648 -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 D79 D80 5 5 5 7 7 7 10 10 10 4 4 7 7 10 10 4 4 5 5 10 10 3 3 20 20 21 21 3 3 9 9 3 3 8 8 4 4 12 12 4 4 11 11 1 1 1 3 3 3 5 5 22 22 5 5 23 23 6 6 24 24 6 6 25 25 8 8 29 29 9 9 30 30 11 11 32 32 12 12 33 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 6 20 21 6 20 21 6 20 21 8 9 8 9 8 9 1 13 1 13 1 13 11 12 11 12 11 12 14 22 14 22 15 23 15 23 17 24 17 24 18 25 18 25 26 27 28 26 27 28 16 29 16 29 16 30 16 30 19 32 19 32 19 33 19 33 15 31 15 31 14 31 14 31 18 34 18 34 17 34 17 64.5511 -172.5163 -58.7278 -178.2767 -55.3441 58.4444 -59.3576 63.5749 177.3635 -113.9719 64.9862 127.0621 -53.9798 8.7495 -172.2924 -23.8062 158.2559 96.7813 -81.1566 -143.1185 38.9436 -88.4124 92.0514 150.3866 -29.1496 32.1105 -147.4258 178.6945 -0.543 -0.259 -179.4965 -178.811 1.721 0.1763 -179.2917 -179.7649 0.2409 -0.2202 179.7856 179.7994 -0.2979 0.2521 -179.8452 -133.0564 -10.8569 109.1533 44.8028 167.0023 -72.9875 0.1971 -179.505 179.4367 -0.2654 -0.0305 -179.8058 179.4401 -0.3352 0.081 179.8334 -179.9248 -0.1723 -0.1446 -179.9735 179.9528 0.1239 -0.0488 179.9057 179.6515 -0.3939 -0.0341 -179.9886 179.7402 -0.2144 0.0313 179.7733 -179.7207 0.0214 0.0002 -179.7418 179.8286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.18799999999987 AuxInfo=1/0/N:13,19,16,17,18,14,15,11,12,8,9,4,10,7,6,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.3,15.3,16.3,18.1,19.1/rA:34O1N1CCC3C3C3C3C3C2C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s5;s5;s2s3;s6;s6;s7;s8;s9;s14s15;s11;s12;s17s18;s4;s4;s8;s9;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.331084 0.000000 2.447744 2.647710 0.000000 2.749913 3.483401 1.566277 0.000000 3.466207 3.564440 1.537505 2.543549 0.000000 4.264648 3.817283 2.617849 1.515354 3.128987 0.000000 1.233262 3.414805 1.556973 2.536386 2.525063 3.937663 0.000000 4.650489 3.488024 2.500216 3.601031 1.372550 3.802891 3.551897 0.000000 3.644168 4.882781 2.500329 3.024324 1.372525 3.657595 3.042674 2.416045 0.000000 3.385616 1.160991 1.486751 2.482888 2.535515 3.073770 2.429263 2.796125 3.792842 0.000000 5.098791 4.896480 3.426541 2.500181 3.330443 1.383184 4.757308 3.903134 3.488225 4.105829 0.000000 5.068638 3.633137 3.426796 2.500227 4.160119 1.383158 4.723375 4.569626 4.920947 3.289787 2.416105 0.000000 2.379934 3.716793 2.635795 3.953504 3.143268 5.232780 1.515171 3.761927 3.723886 3.015938 5.992701 5.929952 0.000000 5.744534 4.820702 3.781933 4.745322 2.376326 4.799267 4.702044 1.394762 2.789775 4.189526 4.533377 5.642188 4.766692 0.000000 4.965353 5.908824 3.782070 4.324076 2.376303 4.684921 4.330428 2.789599 1.394929 4.911166 4.181360 5.930233 4.736905 2.415832 0.000000 5.874909 5.883266 4.281323 5.038180 2.743818 5.174528 5.017800 2.415809 2.416096 5.069781 4.655702 6.243121 5.183188 1.394710 1.394866 0.000000 6.458794 5.670678 4.661412 3.781919 4.481702 2.395399 6.076188 4.748324 4.690386 5.081093 1.394813 2.789841 7.257176 5.192430 5.139319 5.375242 0.000000 6.435092 4.623947 4.661610 3.781997 5.128339 2.395388 6.049700 5.309671 5.834993 4.447749 2.789738 1.394925 7.205474 6.184055 6.640432 6.796513 2.415982 0.000000 7.030078 5.555104 5.169420 4.281231 5.261993 2.765877 6.625927 5.387430 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1.095887 3.438530 2.179898 5.546791 4.820598 5.302137 5.741496 2.501194 5.013070 7.978072 8.962496 8.456052 5.645916 6.054883 6.018273 0.000000 7.416710 4.947556 5.525401 4.726421 6.149921 3.451388 6.906060 6.155580 7.124802 5.041578 3.917508 2.175978 7.830139 7.121214 7.973251 7.976064 3.438765 1.095686 2.180062 4.779618 5.540953 5.672279 7.433575 5.013866 2.499939 7.965799 8.830449 7.596208 7.406180 8.822455 8.824327 4.346957 0.000000 8.243884 6.387532 6.287642 5.464939 6.344073 3.944845 7.806104 6.175849 7.013983 6.195068 3.443835 3.442995 8.866660 6.698436 7.478527 7.335403 2.181978 2.181575 1.095845 5.938241 5.956973 5.952804 7.439077 4.346672 4.345666 8.819221 9.848966 8.912977 6.882088 8.195387 7.958799 2.514161 2.514469 0.000000 0.4949341 0.3304347 0.2553919 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= 214 214 214 215 215 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9636 LenP2D= 31925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.10D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 216 216 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -785.350411221383 -785.340988989745 0.009422231637 -785.543196018737 -0.202207028992 -785.637140434605 -0.093944415868 -785.675408723170 -0.038268288565 -785.682969491195 -0.007560768025 -785.683518430272 -0.000548939077 -785.683552187925 -0.000033757653 -785.683562855222 -0.000010667297 -785.683660251002 -0.000097395780 -785.683660513185 -0.000000262182 -785.683660582665 -0.000000069481 -785.683660819886 -0.000000237220 -785.683660862888 -0.000000043002 -785.683660865773 -0.000000002885 -785.683660865995 -0.000000000223 -785.683660866022 -0.000000000026 -785.683660865981 0.000000000040 -785.683660866 18 7.827511071248e+02 -4.514863204467e+03 1.602500089644e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063923. IVT= 166898 IEndB= 166898 NGot= 4160749568 MDV= 3865082466 LenX= 3865082466 LenY= 3865033625 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.16658640e-01 -1.40359418e+00 2.02472103e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 7 6 6 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 1 1 0.008700772 0.010241518 0.029464250 0.015148908 0.033971627 -0.061026403 0.013361099 0.006717610 0.005188827 0.010846635 0.011235804 0.007181234 0.012149112 0.054841442 -0.008168443 -0.038844072 0.013682787 0.006781632 -0.017051943 -0.001172980 -0.017761557 -0.002800245 -0.021072366 -0.024341176 -0.008883812 -0.016617809 0.021257617 -0.016467717 -0.040681400 0.064732441 0.007545202 -0.018221012 0.005435931 0.013596086 0.009410574 -0.010336140 -0.000600536 -0.001860865 0.005004427 -0.000825498 -0.008292433 -0.010133538 -0.003305298 -0.006823932 0.011076635 -0.002905175 -0.013487836 -0.001866632 0.002846855 -0.012363853 0.003538841 0.008678581 0.007058791 -0.007292573 0.011339656 -0.005674389 -0.004463340 -0.004356300 0.004396095 -0.001757182 -0.008866893 -0.003244201 -0.000007108 0.003003593 0.009493052 -0.002173537 0.000821004 0.005464402 0.005059663 -0.006511804 -0.001604620 0.003038591 -0.003575379 0.005854540 -0.000806194 -0.001199369 -0.006662050 -0.006970210 -0.001926241 0.003165980 0.003201780 0.000825949 0.000931163 -0.009233962 0.000185515 -0.002906640 -0.005645905 -0.001626824 -0.003607230 0.005236953 -0.001533829 -0.006442344 -0.000542499 0.001758287 -0.006339937 0.001745027 0.004529944 0.003373705 -0.003515492 0.005943735 -0.002763193 -0.001901958 0.064732441 0.015019809 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -785.703079760553 -785.703093951989 -0.000014191436 -785.703093831630 0.000000120359 -785.703093988778 -0.000000157148 -785.703094010664 -0.000000021886 -785.703094015021 -0.000000004356 -785.703094015427 -0.000000000407 -785.703094015471 -0.000000000044 -785.703094015466 0.000000000005 -785.703094015 9 7.815701929844e+02 -4.479301205284e+03 1.585477102348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063923. IVT= 166898 IEndB= 166898 NGot= 4160749568 MDV= 3865082466 LenX= 3865082466 LenY= 3865033625 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.784275 -14.025240 -10.019689 -9.978331 -9.957733 -9.942437 -9.922044 -9.921318 -9.921206 -9.921139 -9.920822 -9.920322 -9.917761 -9.914036 -9.906269 -9.905985 -9.905600 -9.904658 -9.904563 -0.983058 -0.850936 -0.803373 -0.779954 -0.758841 -0.703432 -0.691026 -0.690550 -0.673645 -0.665342 -0.610532 -0.569797 -0.555805 -0.545163 -0.528258 -0.518253 -0.491454 -0.465252 -0.447393 -0.438347 -0.423653 -0.414054 -0.413196 -0.408430 -0.402454 -0.391295 -0.388313 -0.378027 -0.372966 -0.371338 -0.353729 -0.345660 -0.336736 -0.332711 -0.325848 -0.319909 -0.318260 -0.311556 -0.307153 -0.300441 -0.298672 -0.295127 -0.245188 -0.241419 -0.227665 -0.224513 -0.216938 -0.093468 -0.058706 -0.049228 -0.040392 -0.037501 -0.021929 -0.019487 0.061573 0.075957 0.084065 0.087848 0.092760 0.097896 0.113872 0.120269 0.126867 0.129297 0.132318 0.135760 0.142328 0.145211 0.146473 0.147842 0.153625 0.162209 0.165934 0.175898 0.187674 0.196196 0.200896 0.205903 0.220591 0.226145 0.229473 0.234927 0.249798 0.253453 0.258028 0.260965 0.265282 0.273315 0.284696 0.294410 0.300453 0.314408 0.320318 0.330271 0.335276 0.335371 0.343928 0.346352 0.350949 0.353294 0.359600 0.366360 0.371606 0.375122 0.382161 0.385354 0.391710 0.395856 0.400450 0.409578 0.416578 0.421942 0.428632 0.433993 0.439767 0.449322 0.456770 0.468847 0.470147 0.486623 0.495065 0.503040 0.505106 0.523973 0.533642 0.543257 0.574061 0.583661 0.592932 0.604700 0.606656 0.612711 0.620274 0.625634 0.631290 0.643695 0.644348 0.656177 0.679016 0.686359 0.712529 0.715271 0.734621 0.754518 0.772030 0.790442 0.815218 0.824122 0.845949 0.882177 0.909998 0.914639 0.927415 0.935307 0.939184 0.945357 0.968307 0.976464 1.001349 1.025628 1.031064 1.051103 1.072963 1.074658 1.088580 1.106345 1.120383 1.143454 1.163553 1.180555 1.195770 1.211112 1.256348 1.275933 1.319441 1.364291 1.375210 1.406191 1.442210 1.500523 1.511436 1.707283 22.286157 22.347172 22.456998 22.528771 22.543733 22.549024 22.555729 22.567022 22.616665 22.628920 22.648468 22.671566 22.679684 22.685337 22.717335 22.767406 22.785509 31.505611 41.533782 29.116317 22.047378 15.956361 15.956690 15.947022 15.954850 15.955392 15.954000 15.956052 15.955921 15.955780 15.954394 15.955256 15.954195 15.955858 15.955806 15.955986 15.954561 15.954838 2.640960 2.149634 1.543161 1.486756 1.549879 1.494981 1.583708 1.599902 1.604362 1.605321 1.526831 1.426227 1.485941 1.449151 1.479360 1.674662 1.055024 1.100451 1.305598 1.358043 1.303924 1.271854 1.242700 1.411263 1.370170 1.309130 1.257079 1.425844 1.213764 1.437761 1.378387 1.263760 1.113670 1.668480 1.414859 1.257109 1.339032 1.523731 1.707178 1.477011 1.452674 1.436079 1.402737 1.175607 1.630555 1.163339 1.620794 1.994232 1.420507 1.497385 1.478448 1.423180 1.775922 1.906314 1.351361 1.555082 1.384146 1.445302 1.185827 1.392632 1.336667 1.151876 1.181413 1.165894 1.228570 1.219020 1.266577 1.225814 1.232010 1.156875 1.344072 1.322505 1.387155 1.452804 1.493102 1.601927 1.419874 1.308976 1.062890 1.372265 1.312789 1.236210 1.431566 1.219107 1.290076 1.347893 1.313577 1.496896 1.349099 1.328662 1.498049 1.455890 1.794683 1.727429 1.556443 1.421469 1.992331 1.734550 1.677677 1.750664 1.695108 1.934564 1.759492 1.555862 1.955451 1.743718 1.790070 1.789758 1.755343 1.764220 1.826786 1.824242 2.176852 2.087883 2.193883 2.073573 1.881049 2.090728 2.031010 2.243079 1.685073 1.836076 2.019816 1.830848 2.236300 2.161658 2.145489 2.225912 2.170078 2.593334 1.936636 2.656514 2.615379 2.493570 2.606385 1.982054 1.971211 1.814407 2.076657 2.066923 2.513399 2.297196 2.434322 2.415258 2.281668 2.555603 3.173032 3.280783 2.657544 2.988119 2.969084 2.930527 2.768042 2.902859 2.958064 2.931823 2.955089 3.024674 3.040992 3.014419 3.072577 3.086358 2.640447 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0.15335 0.17609 0.08967 0.49811 -0.41778 -0.34831 0.30566 0.63134 0.43485 0.83596 0.43920 -1.98964 -0.17726 0.36013 0.94912 1.15155 -0.28041 3.26438 -0.31396 -0.24216 0.21903 0.91770 0.44038 0.32680 0.32277 -1.95853 0.17619 -0.03597 -0.09221 0.04456 0.04894 0.05462 -0.00212 -0.08454 0.00292 0.02800 -0.01675 0.01268 -0.01757 -0.06539 0.00496 -0.02145 0.00455 -0.03731 0.00668 0.00639 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|33 H 1S|2S|34 H 1S|2S 1.13255 0.85910 0.97755 0.87597 1.28629 1.00615 1.07266 0.41335 0.35802 0.21154 1.16043 0.82959 0.95024 0.77286 0.83322 0.86963 1.00689 0.21742 0.20883 0.17077 1.17435 0.81374 0.72700 0.61510 0.88013 0.87675 0.84412 0.01265 -0.02056 -0.00844 1.17428 0.81407 0.72145 0.72940 0.84558 0.93790 0.88478 0.07690 0.27586 0.17998 1.17440 0.81385 0.75050 0.42980 0.80297 0.84998 0.92304 0.19148 -0.12047 -0.22069 1.17439 0.81395 0.75257 0.40257 0.86920 0.90309 0.81150 -0.06524 -0.23086 0.06538 1.17474 0.81375 0.79817 0.36581 0.87024 0.68036 0.86420 0.07740 0.14485 0.01182 1.17438 0.81398 0.75186 0.58174 0.77725 0.91628 0.92100 0.22189 0.04315 0.17539 1.17436 0.81402 0.75023 0.55845 0.78007 0.91681 0.92400 0.21408 0.05686 0.20403 1.17462 0.81356 0.78294 0.36496 0.78955 0.81407 0.90890 0.21783 0.23349 0.14296 1.17440 0.81401 0.75310 0.56134 0.89449 0.90385 0.81202 0.12476 0.11133 0.24719 1.17440 0.81401 0.75293 0.56157 0.88528 0.92302 0.80173 0.07238 0.22370 0.18536 1.17417 0.81427 0.72508 0.72842 0.89544 0.93026 0.92207 0.17539 0.20978 0.20020 1.17442 0.81411 0.75570 0.53305 0.76816 0.91000 0.92550 0.21214 0.03437 0.10287 1.17441 0.81411 0.75451 0.53828 0.77336 0.90988 0.92161 0.23406 0.03863 0.08420 1.17442 0.81415 0.75588 0.54206 0.77016 0.93087 0.90026 0.21833 0.14666 -0.01376 1.17442 0.81413 0.75517 0.52233 0.88175 0.92201 0.80054 0.03415 0.15704 0.17041 1.17442 0.81414 0.75554 0.52164 0.89192 0.90662 0.80593 0.11071 0.03049 0.22331 1.17442 0.81417 0.75520 0.53737 0.89938 0.90085 0.80144 0.15403 0.01948 0.18439 0.51134 0.24675 0.51037 0.23355 0.51306 0.23032 0.51415 0.21791 0.51625 0.24112 0.51528 0.24943 0.50288 0.23586 0.50511 0.23927 0.49953 0.23735 0.51518 0.25230 0.51542 0.25247 0.51528 0.25071 0.51620 0.25904 0.51601 0.25696 0.51593 0.25570 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 O N C C 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 H H -0.193184 -0.019864 0.085158 -0.640196 0.405139 0.503459 0.198661 -0.376914 -0.392926 -0.242881 -0.396480 -0.394381 -0.775085 -0.230318 -0.243049 -0.239017 -0.231951 -0.234706 -0.240729 0.241913 0.256080 0.256614 0.267938 0.242624 0.235291 0.261262 0.255622 0.263121 0.232526 0.232116 0.234002 0.224762 0.227029 0.228365 0.00000 -3.37840880e-01 -1.03881659e+00 1.10081119e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8587 -2.6404 0.2798 2.7906 -104.0812 -103.4851 -119.8346 1.4616 0.7838 0.2718 5.0525 5.6485 -10.7010 1.4616 0.7838 0.2718 28.7252 -21.6973 1.0325 -5.3680 4.6018 -29.8615 5.3363 -36.3235 1.3050 8.9009 -3271.9658 -1925.8321 -927.7499 -112.9717 -29.3563 41.0077 33.8977 80.4016 42.5090 -839.4309 -763.3047 -527.1683 -60.0052 37.4600 44.7454 0 -785.703094 5.138E-9 2.732E-5 3.7563765,4.1995416,-7.9559181,1.0866499,0.5827553,0.2020638 C01 [X(C17H15N1O1)] -0.3378409 -1.0388166 0.1100811 @ 0.000043003 -0.000011811 -0.000077632 0.000000695 -0.000016766 0.000007377 0.000044686 -0.000074962 -0.000114996 -0.000016566 -0.000003225 0.000017656 0.000010053 0.000029826 0.000045027 0.000032505 0.000018068 -0.000013069 -0.000109995 0.000066975 0.000115719 0.000005602 0.000023769 0.000010955 -0.000012231 -0.000044220 0.000011388 0.000016498 0.000000303 0.000016149 -0.000010285 -0.000002102 0.000013670 -0.000011826 -0.000003775 0.000007207 0.000046684 0.000035216 -0.000001229 -0.000007174 -0.000008691 -0.000004484 0.000010325 0.000035363 -0.000006344 0.000003387 -0.000002786 -0.000013165 0.000001376 -0.000003118 0.000003170 -0.000002565 -0.000001587 0.000003902 -0.000007389 -0.000001378 0.000001470 0.000017549 0.000017160 -0.000007355 -0.000006722 -0.000013204 0.000001654 -0.000007006 -0.000002619 -0.000011873 -0.000008500 0.000005036 -0.000012713 -0.000001868 -0.000002141 -0.000002560 0.000002889 -0.000000621 -0.000002510 -0.000000132 -0.000012672 -0.000004998 -0.000020531 -0.000001709 0.000002431 -0.000010107 -0.000014287 0.000012593 0.000002897 0.000000508 -0.000001024 -0.000006205 -0.000000402 0.000002126 -0.000002286 -0.000001382 0.000001272 -0.000001948 -0.000003370 0.000000603 0.000003197 -0.000002706 -0.000000377 0.000001991 -0.000002690 -0.000000044 234.18799999999987 AuxInfo=1/0/N:13,19,16,17,18,14,15,11,12,8,9,4,10,7,6,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.3,15.3,16.3,18.1,19.1/rA:34O1N1CCC3C3C3C3C3C2C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s5;s5;s2s3;s6;s6;s7;s8;s9;s14s15;s11;s12;s17s18;s4;s4;s8;s9;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000052345 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C17H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:13,19,16,17,18,14,15,11,12,8,9,4,10,7,6,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.3,15.3,16.3,18.1,19.1/rA:34O1N1CCC3C3C3C3C3C2C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s5;s5;s2s3;s6;s6;s7;s8;s9;s14s15;s11;s12;s17s18;s4;s4;s8;s9;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5827.inp" -scrdir="/scratch/" chk=000052345-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 000052345 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 16 14 12 12 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 1 1 15.9949146 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 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 0 2 0 0 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 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 (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| 0.000172 0.000037 0.043109 0.012808 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.834262e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1326.5508049426 220 516 220 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 34 34 34 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 0 234.18799999999987 AuxInfo=1/0/N:13,19,16,17,18,14,15,11,12,8,9,4,10,7,6,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.3,15.3,16.3,18.1,19.1/rA:34O1N1CCC3C3C3C3C3C2C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s5;s5;s2s3;s6;s6;s7;s8;s9;s14s15;s11;s12;s17s18;s4;s4;s8;s9;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.604714 0.000000 2.457146 2.667108 0.000000 2.800784 3.516208 1.581128 0.000000 3.276984 3.559812 1.552187 2.592971 0.000000 4.308513 3.777645 2.605545 1.520122 3.164318 0.000000 1.253718 3.502680 1.584925 2.580805 2.508917 3.968261 0.000000 4.610810 3.559934 2.596086 3.655578 1.415330 3.769218 3.672956 0.000000 3.265172 4.927137 2.558562 3.180121 1.419678 3.865327 2.967970 2.445663 0.000000 3.568796 1.193220 1.474284 2.494252 2.501801 3.026313 2.487611 2.853682 3.810157 0.000000 5.092057 4.842438 3.446493 2.558601 3.376675 1.419164 4.823047 3.788727 3.755242 4.056922 0.000000 5.259275 3.628795 3.471248 2.551439 4.248979 1.419031 4.811872 4.602259 5.165545 3.304371 2.440070 0.000000 2.436207 3.565651 2.650861 3.953533 3.286478 5.208919 1.514985 4.062740 3.861953 2.906901 6.079237 5.878034 0.000000 5.623433 4.915598 3.890866 4.825839 2.453114 4.818959 4.809402 1.413275 2.821388 4.265308 4.465733 5.725795 5.125059 0.000000 4.585736 5.978479 3.865494 4.476829 2.456077 4.894874 4.294787 2.824119 1.411347 4.954963 4.438730 6.187270 4.966141 2.442414 0.000000 5.619627 5.979456 4.392762 5.166665 2.841147 5.306525 5.066715 2.451883 2.450191 5.143244 4.760889 6.434402 5.514037 1.412696 1.414421 0.000000 6.487579 5.605120 4.698001 3.858292 4.548498 2.461623 6.157174 4.623930 4.982669 5.038811 1.412545 2.820368 7.338766 5.113110 5.440828 5.504434 0.000000 6.620156 4.595722 4.716475 3.854096 5.229968 2.462401 6.148627 5.312022 6.117999 4.454490 2.821837 1.412572 7.172793 6.245395 6.943563 7.004525 2.443905 0.000000 7.149566 5.504151 5.225859 4.369104 5.358831 2.849003 6.727155 5.325024 6.045781 5.208604 2.450130 2.449129 7.821918 5.976350 6.626960 6.598994 1.414218 1.413923 0.000000 2.799965 3.572310 2.182540 1.105293 3.518870 2.170157 2.733436 4.570012 4.128178 2.738873 3.420676 2.693115 4.025532 5.822330 5.482328 6.209934 4.595572 4.082785 4.863675 0.000000 2.538506 4.519595 2.167227 1.102798 2.773378 2.178985 2.742804 4.025113 2.825482 3.414987 2.730186 3.412083 4.241035 4.991854 4.088060 5.024002 4.114992 4.597086 4.881348 1.770374 0.000000 5.072401 2.839313 2.809311 3.884950 2.180235 3.835246 3.992485 1.095489 3.441170 2.472687 4.066478 4.339118 4.211367 2.175447 3.919556 3.441196 4.734466 4.970883 5.151653 4.654677 4.508274 0.000000 2.613486 5.356502 2.747355 3.059925 2.185524 4.014734 2.749589 3.441600 1.096147 4.176894 4.027489 5.360860 3.847027 3.917478 2.172690 3.439858 5.359830 6.424092 6.428041 3.856804 2.399676 4.351550 0.000000 4.828857 5.356473 3.490063 2.763893 3.086725 2.179086 4.685524 3.645288 3.059129 4.413405 1.096363 3.435033 5.973460 4.104875 3.597040 4.089038 2.175758 3.918192 3.441320 3.754619 2.541080 4.205096 3.288062 0.000000 5.138395 3.222974 3.533577 2.752698 4.622613 2.179589 4.665195 5.043487 5.635159 3.100892 3.435645 1.096840 5.603472 6.301279 6.783309 7.075946 3.917198 2.175175 3.440328 2.486610 3.730652 4.664558 5.753102 4.343736 0.000000 3.220902 3.541535 2.822641 4.335976 2.979995 5.401163 2.171035 3.434898 3.632968 2.954302 6.108592 6.100800 1.104689 4.360515 4.516677 4.833479 7.292423 7.285875 7.819148 4.632055 4.653558 3.583568 3.901556 5.961645 5.947216 0.000000 2.579645 4.636595 3.571515 4.728098 4.102467 6.090946 2.154284 4.956822 4.376343 3.986230 6.922433 6.827451 1.100484 5.880533 5.399305 6.077473 8.236170 8.156458 8.788016 4.730108 4.826643 5.216192 4.175313 6.712184 6.536717 1.809116 0.000000 3.087040 3.089053 3.014146 4.219229 3.935748 5.379624 2.158372 4.557799 4.745582 2.764170 6.422584 5.789146 1.106671 5.743904 5.892276 6.327010 7.602652 7.074863 7.891667 4.077728 4.721353 4.445890 4.771281 6.495315 5.330857 1.774580 1.797718 0.000000 6.635811 5.324086 4.767453 5.713083 3.441604 5.536785 5.741101 2.173399 3.916830 4.884560 5.141660 6.272790 5.912244 1.095470 3.437494 2.178986 5.555674 6.617758 6.291184 6.683440 5.978357 2.496363 5.012937 4.899328 6.854258 5.055899 6.698186 6.428414 0.000000 5.016419 6.996390 4.730940 5.185786 3.445593 5.658974 4.960024 3.919647 2.172854 5.930866 5.106642 7.014086 5.661479 3.437432 1.095551 2.180820 6.092021 7.763408 7.367061 6.152874 4.600932 5.015097 2.494117 4.135724 7.632891 5.289275 5.928064 6.659410 4.346536 0.000000 6.628352 6.997125 5.488204 6.221663 3.936639 6.282348 6.120325 3.444783 3.443411 6.208731 5.596568 7.396825 6.502094 2.180379 2.182198 1.095494 6.189850 7.857572 7.319292 7.278236 6.026956 4.345285 4.344185 4.879332 8.089748 5.767036 7.000289 7.335224 2.513596 2.516095 0.000000 7.206339 6.542968 5.498635 4.733315 5.097547 3.451015 6.920842 5.074356 5.325556 5.941397 2.176040 3.916237 8.100526 5.277875 5.521548 5.500962 1.095887 3.438530 2.179898 5.546791 4.820598 5.302136 5.741497 2.501194 5.013070 7.978073 8.962496 8.456052 5.645915 6.054883 6.018272 0.000000 7.416711 4.947557 5.525401 4.726421 6.149921 3.451389 6.906060 6.155581 7.124802 5.041579 3.917508 2.175978 7.830139 7.121214 7.973251 7.976064 3.438765 1.095687 2.180061 4.779618 5.540952 5.672280 7.433575 5.013866 2.499939 7.965800 8.830449 7.596209 7.406180 8.822456 8.824327 4.346957 0.000000 8.243885 6.387533 6.287643 5.464940 6.344073 3.944846 7.806104 6.175850 7.013983 6.195069 3.443835 3.442996 8.866660 6.698437 7.478528 7.335403 2.181978 2.181576 1.095846 5.938242 5.956973 5.952804 7.439078 4.346673 4.345667 8.819222 9.848966 8.912978 6.882087 8.195387 7.958799 2.514161 2.514470 0.000000 C17H15NO 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 0 234.18799999999987 AuxInfo=1/0/N:13,19,16,17,18,14,15,11,12,8,9,4,10,7,6,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.3,15.3,16.3,18.1,19.1/rA:34O1N1CCC3C3C3C3C3C2C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s5;s5;s2s3;s6;s6;s7;s8;s9;s14s15;s11;s12;s17s18;s4;s4;s8;s9;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4949341 0.3304346 0.2553919 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= 10440 NPrTT= 53745 LenC2= 9636 LenP2D= 31925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.10D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 216 216 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -785.394759426404 -785.344597546476 0.050161879928 -785.559378072742 -0.214780526266 -785.656917097153 -0.097539024411 -785.690607347406 -0.033690250254 -785.702295477162 -0.011688129756 -785.703087111734 -0.000791634572 -785.703123947512 -0.000036835778 -785.703134887573 -0.000010940061 -785.703096257110 0.000038630463 -785.703096094569 0.000000162542 -785.703096466512 -0.000000371943 -785.703096520152 -0.000000053640 -785.703096568409 -0.000000048257 -785.703096572212 -0.000000003803 -785.703096572391 -0.000000000180 -785.703096572438 -0.000000000047 -785.703096572444 -0.000000000006 -785.703096572 18 7.815700829529e+02 -4.479300839594e+03 1.585476855126e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301064287. IVT= 167262 IEndB= 167262 NGot= 4160749568 MDV= 3865082102 LenX= 3865082102 LenY= 3865033261 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 4160749004 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907102. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 3.70D+02 7.33D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 1.08D+02 2.08D+00. 102 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 4.82D-01 5.92D-02. 102 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 1.77D-04 9.56D-04. 78 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 3.31D-08 1.78D-05. 6 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 3.30D-12 1.63D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 1.31D-15 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 495 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.710 -1.795 196.479 24.271 -8.779 153.075 285.126 -9.802 382.090 85.383 -26.557 347.149 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2090.300S 2017-05-18T15:57:43.000+02:00 -18.78428 -14.02524 -10.01970 -9.97834 -9.95774 -9.94244 -9.92204 -9.92132 -9.92121 -9.92114 -9.92082 -9.92032 -9.91777 -9.91404 -9.90627 -9.90599 -9.90560 -9.90466 -9.90457 -0.98306 -0.85094 -0.80337 -0.77995 -0.75884 -0.70343 -0.69103 -0.69055 -0.67365 -0.66534 -0.61054 -0.56980 -0.55581 -0.54517 -0.52826 -0.51825 -0.49145 -0.46525 -0.44739 -0.43835 -0.42366 -0.41406 -0.41320 -0.40843 -0.40246 -0.39130 -0.38831 -0.37803 -0.37297 -0.37134 -0.35373 -0.34566 -0.33674 -0.33271 -0.32585 -0.31991 -0.31826 -0.31156 -0.30715 -0.30044 -0.29867 -0.29513 -0.24519 -0.24142 -0.22767 -0.22451 -0.21694 -0.09347 -0.05871 -0.04923 -0.04040 -0.03750 -0.02193 -0.01949 0.06157 0.07595 0.08407 0.08785 0.09275 0.09789 0.11387 0.12027 0.12687 0.12929 0.13231 0.13576 0.14233 0.14521 0.14646 0.14784 0.15362 0.16220 0.16593 0.17590 0.18767 0.19619 0.20089 0.20590 0.22058 0.22613 0.22947 0.23492 0.24981 0.25344 0.25801 0.26096 0.26527 0.27330 0.28468 0.29441 0.30045 0.31440 0.32031 0.33025 0.33528 0.33537 0.34393 0.34635 0.35095 0.35329 0.35961 0.36636 0.37161 0.37513 0.38216 0.38537 0.39170 0.39584 0.40043 0.40958 0.41657 0.42193 0.42863 0.43399 0.43977 0.44932 0.45677 0.46885 0.47015 0.48662 0.49506 0.50304 0.50510 0.52396 0.53363 0.54323 0.57405 0.58364 0.59293 0.60470 0.60665 0.61271 0.62027 0.62563 0.63129 0.64374 0.64437 0.65620 0.67902 0.68635 0.71253 0.71528 0.73461 0.75452 0.77202 0.79043 0.81521 0.82412 0.84593 0.88217 0.90999 0.91463 0.92740 0.93529 0.93918 0.94536 0.96830 0.97645 1.00136 1.02563 1.03106 1.05110 1.07297 1.07465 1.08858 1.10634 1.12036 1.14344 1.16355 1.18055 1.19577 1.21111 1.25635 1.27593 1.31942 1.36428 1.37520 1.40617 1.44220 1.50052 1.51143 1.70729 22.28615 22.34717 22.45699 22.52877 22.54373 22.54902 22.55573 22.56702 22.61666 22.62892 22.64847 22.67157 22.67968 22.68533 22.71733 22.76741 22.78551 31.50561 41.53378 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 O N C C 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 H H -0.193168 -0.019947 0.084754 -0.640208 0.405349 0.503398 0.198735 -0.376937 -0.392948 -0.242661 -0.396408 -0.394385 -0.775118 -0.230356 -0.243001 -0.239033 -0.231957 -0.234657 -0.240744 0.241919 0.256102 0.256591 0.267974 0.242598 0.235313 0.261270 0.255630 0.263130 0.232532 0.232092 0.234001 0.224763 0.227007 0.228371 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 C C C C C C C C C C C C C C C C C -0.193168 -0.019947 0.084754 -0.142187 0.405349 0.503398 0.198735 -0.120346 -0.124974 -0.242661 -0.153811 -0.159072 0.004913 0.002176 -0.010909 -0.005032 -0.007194 -0.007650 -0.012374 0.00000 -3.53027066e-01 1.03609958e+00 -8.42953829e-02 1.78709642e+02 -1.79453531e+00 1.96478605e+02 2.42711868e+01 -8.77920119e+00 1.53074984e+02 -3.7113 -0.0009 -0.0007 -0.0006 5.7502 10.8236 27.1454 42.4481 49.6839 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.8756 42.4295 49.6770 55.7459 71.7244 102.1038 117.6449 129.2869 151.3535 169.3722 186.8947 227.3250 266.6807 312.9190 348.6877 383.9176 403.8756 405.2144 409.9961 479.7785 485.3186 498.9335 550.3674 554.8038 599.9309 615.8968 617.9776 625.5968 678.7420 705.5366 706.9668 760.2633 771.3631 797.5623 843.1982 854.1568 858.3844 908.7254 922.7894 940.7242 953.1233 977.4320 978.7440 984.2942 990.1621 991.1245 996.3438 1001.7191 1025.9808 1028.0894 1036.3631 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