Gaussian 09 GINC-KIMIK2107 CBGUSER 000146909 EM64L-G09RevD.01 20-Jul-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 266.14219999999983 0 1 AuxInfo=1/0/N:14,20,18,19,16,17,13,12,11,9,15,10,8,7,5,4,2,6,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,11.3,18.1/rA:39OOOOOO1NCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s9;s4s8;s8;s5s11;s10;s6s7s10;s12;s12;s16;s17;s18s19;s9;s11;s13;s13;s14;s14;s14;s1;s2;s16;s17;s3;s4;s18;s19;s7;s7;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22056.inp" -scrdir="/scratch/" chk=000146909.chk nprocshared=8 mem=21GB #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 000146909 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 16 16 14 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 16 16 17 17 18 18 19 19 20 8 28 9 29 10 32 11 33 13 39 15 15 36 37 9 11 12 10 21 14 15 13 22 16 17 23 24 25 26 27 18 30 19 31 20 34 20 35 38 1.4351 0.9704 1.434 0.9727 1.4221 0.9726 1.4278 0.9717 1.4254 0.9717 1.2292 1.379 1.0147 1.0143 1.5776 1.5664 1.5391 1.5612 1.0968 1.539 1.5402 1.533 1.0968 1.3717 1.3717 1.094 1.0925 1.0962 1.0971 1.0949 1.3948 1.082 1.3949 1.0837 1.3949 1.0861 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 8 9 10 11 13 15 15 36 1 1 1 9 9 11 2 2 2 8 8 10 3 3 3 9 9 14 4 4 4 8 8 13 8 8 16 5 5 5 11 11 23 10 10 10 25 25 26 6 6 7 12 12 18 12 12 19 16 16 20 17 17 20 18 18 19 1 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 28 29 32 33 39 36 37 37 9 11 12 11 12 12 8 10 21 10 21 21 9 14 15 14 15 15 8 13 22 13 22 22 16 17 17 11 23 24 23 24 24 25 26 27 26 27 27 7 10 10 18 30 30 19 31 31 20 34 34 20 35 35 19 38 38 110.0567 107.0667 108.3329 109.0024 107.9743 120.6064 123.0584 116.3141 107.7109 105.8216 108.8631 111.4989 112.3329 110.3337 110.1658 108.9163 104.1462 118.5137 107.0251 107.0612 109.7508 106.2635 109.0283 109.6148 115.0045 106.7896 110.4627 108.9594 106.2019 114.4749 109.5911 106.7682 118.2788 118.2847 123.4366 108.6787 107.052 107.2416 112.5046 112.2418 108.8577 111.2163 110.9279 112.5524 105.9361 108.1862 107.7284 122.5221 123.5006 113.8942 118.2796 124.2125 117.3432 118.2808 124.4853 117.2227 120.0101 120.0286 119.9517 120.005 120.0359 119.9582 119.9879 120.0028 120.0084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 28 28 28 29 29 29 32 32 32 33 33 33 39 39 39 36 36 37 37 1 1 1 11 11 11 12 12 12 1 1 1 9 9 9 12 12 12 1 1 9 9 11 11 2 2 2 8 8 8 21 21 21 3 3 3 9 9 9 15 15 15 3 3 9 9 14 14 4 4 4 8 8 8 22 22 22 8 8 17 17 8 8 16 16 12 12 30 30 12 12 31 31 16 16 34 34 17 17 35 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 15 15 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 9 11 12 8 10 21 9 14 15 8 13 22 11 23 24 6 10 6 10 2 10 21 2 10 21 2 10 21 4 13 22 4 13 22 4 13 22 16 17 16 17 16 17 3 14 15 3 14 15 3 14 15 25 26 27 25 26 27 25 26 27 6 7 6 7 6 7 5 23 24 5 23 24 5 23 24 18 30 18 30 19 31 19 31 20 34 20 34 20 35 20 35 19 38 19 38 18 38 18 38 -177.8744 -58.5099 60.0768 -64.7882 66.7739 -179.2588 172.3008 53.8573 -60.908 -98.7993 27.7668 142.4427 -61.5672 60.1892 176.8803 -1.9843 -178.7759 179.751 2.9593 67.3564 -58.9814 179.9844 -48.3271 -174.6649 64.3009 -172.7688 60.8934 -60.1408 -178.8818 57.6915 -62.2074 -62.0445 174.5287 54.6299 63.5124 -59.9144 -179.8132 -175.7063 4.2974 65.0909 -114.9054 -59.9925 120.0112 -64.7768 51.573 171.8765 62.1575 178.5072 -61.1892 -176.8267 -60.477 59.8266 48.9797 -68.6519 170.5629 -69.5534 172.8149 52.0297 165.2604 47.6288 -73.1564 -2.3424 174.4134 121.388 -61.8562 -116.7667 59.9891 53.7632 -64.604 172.2062 177.9937 59.6265 -63.5633 -60.5447 -178.912 57.8983 179.9997 -4.7982 -0.0042 175.1979 179.9951 1.2471 -0.001 -178.749 0.0047 178.8803 -175.5293 3.3464 0.0056 -179.6367 178.8451 -0.7973 -0.0001 179.6494 -178.8766 0.7729 -0.0051 -179.6547 179.6375 -0.012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64023 LenC2= 11575 LenP2D= 37776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.72D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00099 0.00206 0.00263 0.00524 0.00654 0.00855 0.00995 0.01209 0.01388 0.01560 0.01694 0.01805 0.01979 0.02139 0.02156 0.02161 0.02167 0.02217 0.02231 0.02314 0.02377 0.02558 0.03578 0.03938 0.04372 0.04665 0.05010 0.05096 0.05323 0.05581 0.05634 0.05755 0.06347 0.06572 0.07351 0.07856 0.08191 0.08879 0.09315 0.11387 0.13696 0.14761 0.15183 0.15676 0.15867 0.15972 0.15988 0.15995 0.16002 0.16013 0.16024 0.16046 0.16092 0.16164 0.16263 0.16814 0.17197 0.17963 0.18487 0.18724 0.19807 0.20391 0.21362 0.21988 0.22007 0.22270 0.23160 0.24535 0.25080 0.25876 0.27377 0.28602 0.28860 0.29147 0.29225 0.32139 0.33824 0.34035 0.34086 0.34158 0.34206 0.34303 0.34622 0.34650 0.35221 0.35263 0.35272 0.35507 0.36104 0.38850 0.39258 0.40830 0.41303 0.42387 0.42506 0.43896 0.44086 0.45199 0.45275 0.46495 0.47032 0.47909 0.50109 0.50574 0.52248 0.52572 0.53138 0.53326 0.53760 0.88138 RFO step: Lambda=-6.76389396D-08. 1 2 0.00121060 0.00000066 0.00000052 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A64 A65 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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.79895 1.86918 2.75962 1.88737 2.75182 1.89489 2.79505 1.88329 2.76356 1.88111 2.39998 2.60323 1.92772 1.92458 2.98175 2.98896 2.89660 2.99247 2.08865 2.93131 2.94666 2.92236 2.08577 2.68883 2.67835 2.10166 2.09120 2.07910 2.08605 2.08688 2.67053 2.07215 2.66684 2.06699 2.66727 2.07047 2.67256 2.07082 2.06993 1.91865 1.83241 1.85802 1.88434 1.85746 2.06689 2.13347 2.07486 1.80895 1.86251 1.95053 1.86732 2.02233 1.94089 1.86873 1.94004 1.82836 2.03792 1.87151 1.90473 1.94454 1.88169 1.87091 1.91822 1.96250 1.88292 1.96895 1.86952 1.81203 2.01530 1.87373 1.91336 2.11720 2.09733 2.06753 1.91180 1.94001 1.82461 1.92241 1.96812 1.89524 1.89311 1.91197 1.96616 1.89944 1.87680 1.91492 2.13524 2.09694 2.05019 2.10538 2.10366 2.07129 2.10853 2.07418 2.09960 2.10147 2.08571 2.09581 2.10108 2.08834 2.09370 2.08192 2.10064 2.10036 -2.66597 -0.69797 1.42727 -0.79503 1.44956 -2.77876 -2.08829 2.08874 0.06561 -1.08186 1.15468 -3.10466 -0.70337 1.42506 -2.81663 0.03231 -3.06570 3.03695 -0.06106 0.77584 -1.41089 2.73018 -1.18867 2.90779 0.76567 2.91903 0.73231 -1.40981 -3.11605 1.00920 -1.13046 -1.18843 2.93682 0.79716 1.03582 -1.12212 3.02141 3.05061 -0.14272 0.98390 -2.20944 -1.15315 1.93670 -1.56771 0.51688 2.61466 0.58271 2.66730 -1.51811 2.70752 -1.49107 0.60670 0.89385 -1.17722 2.96934 -1.22873 2.98338 0.84676 2.90909 0.83802 -1.29861 0.03425 3.13326 2.17705 -1.00713 -1.98807 1.11094 0.97965 -1.15929 3.00368 -3.09420 1.05004 -1.07017 -0.97577 -3.11471 1.04826 3.06686 -0.15692 -0.02384 3.03556 -3.06718 0.11919 0.02413 -3.07269 0.00125 3.12143 -3.05965 0.06053 -0.00183 -3.13188 3.09434 -0.03571 0.02135 3.13849 -3.09871 0.01843 -0.02111 -3.13825 3.10890 -0.00824 -0.00002 -0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00001 -0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 -0.00002 -0.00001 -0.00008 0.00010 0.00009 -0.00014 -0.00001 -0.00004 0.00004 -0.00003 -0.00007 -0.00002 -0.00002 0.00004 -0.00003 0.00010 -0.00011 0.00002 -0.00002 0.00010 0.00019 -0.00002 -0.00006 -0.00001 0.00000 -0.00002 -0.00004 -0.00002 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00004 -0.00001 -0.00001 0.00013 0.00009 -0.00008 0.00006 -0.00006 0.00007 -0.00002 0.00004 -0.00002 0.00000 0.00014 0.00007 -0.00030 0.00011 0.00001 0.00004 -0.00005 0.00006 -0.00014 0.00007 0.00027 -0.00028 -0.00007 0.00014 -0.00017 0.00010 0.00001 0.00002 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-0.00045 -0.00005 -0.00010 0.00004 0.00006 0.00000 0.00001 0.00002 0.00007 0.00007 0.00011 -0.00007 -0.00010 -0.00009 -0.00011 0.00004 0.00006 -0.00001 0.00002 0.00006 0.00001 0.00005 0.00006 0.00005 -0.00004 0.00005 -0.00003 -0.00004 -0.00003 0.00003 -0.00003 0.00000 0.00000 0.00012 -0.00009 0.00001 -0.00011 -0.00001 -0.00003 0.00000 -0.00006 0.00001 0.00001 0.00003 -0.00004 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00021 -0.00004 -0.00003 0.00008 -0.00002 0.00004 0.00000 0.00004 0.00001 -0.00004 -0.00012 0.00005 0.00005 -0.00008 -0.00011 0.00002 0.00015 -0.00001 0.00002 -0.00014 0.00004 -0.00004 -0.00009 0.00016 0.00008 -0.00004 0.00006 -0.00006 0.00001 0.00002 0.00000 0.00009 -0.00006 -0.00002 0.00003 -0.00004 0.00005 0.00006 0.00001 -0.00012 -0.00014 0.00018 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00010 0.00010 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00204 0.00193 0.00197 -0.00048 -0.00043 -0.00045 0.00012 0.00029 0.00020 -0.00076 -0.00072 -0.00072 0.00080 0.00087 0.00075 -0.00003 -0.00010 0.00012 0.00006 -0.00013 -0.00003 -0.00015 -0.00012 -0.00001 -0.00013 -0.00012 -0.00001 -0.00013 0.00079 0.00074 0.00071 0.00080 0.00074 0.00071 0.00080 0.00075 0.00072 0.00036 0.00048 0.00029 0.00042 0.00038 0.00050 0.00136 0.00127 0.00141 0.00127 0.00118 0.00132 0.00139 0.00129 0.00143 -0.00014 -0.00016 -0.00026 0.00006 0.00004 -0.00006 -0.00013 -0.00015 -0.00025 -0.00017 -0.00011 -0.00028 -0.00021 -0.00024 -0.00018 0.00017 0.00016 0.00026 0.00017 0.00016 0.00026 0.00021 0.00020 0.00030 0.00013 0.00028 0.00001 0.00016 -0.00013 -0.00017 0.00000 -0.00005 0.00002 -0.00003 -0.00013 -0.00018 -0.00004 -0.00008 0.00000 -0.00004 -0.00006 -0.00002 -0.00001 0.00003 0.00007 0.00003 0.00011 0.00007 -0.00012 -0.00001 0.00003 -0.00002 0.00015 0.00005 -0.00009 -0.00004 -0.00008 0.00001 0.00000 -0.00009 -0.00002 -0.00002 0.00016 -0.00012 0.00012 -0.00022 0.00001 -0.00005 0.00010 0.00013 -0.00001 -0.00005 0.00002 -0.00004 0.00000 -0.00004 -0.00004 -0.00001 -0.00003 -0.00003 -0.00005 -0.00003 -0.00006 -0.00001 -0.00003 -0.00002 -0.00001 0.00009 -0.00011 -0.00013 0.00002 0.00002 0.00005 0.00002 0.00005 0.00002 0.00002 0.00010 -0.00005 -0.00025 0.00016 -0.00008 -0.00006 -0.00003 0.00020 -0.00015 0.00009 0.00013 -0.00023 -0.00012 0.00005 -0.00001 0.00017 -0.00004 0.00008 0.00001 -0.00015 0.00008 0.00003 0.00006 -0.00005 0.00002 0.00005 -0.00011 0.00010 0.00000 -0.00017 0.00013 -0.00005 -0.00009 0.00002 0.00008 0.00008 -0.00003 0.00003 -0.00002 -0.00001 -0.00002 0.00004 0.00000 -0.00001 -0.00008 0.00009 0.00001 0.00001 -0.00003 -0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00097 0.00092 0.00119 -0.00063 -0.00046 -0.00041 0.00144 0.00146 0.00143 -0.00036 -0.00052 -0.00045 0.00213 0.00210 0.00225 -0.00025 -0.00021 0.00075 0.00079 0.00022 0.00021 0.00008 0.00021 0.00021 0.00007 0.00021 0.00021 0.00008 0.00050 0.00054 0.00054 0.00051 0.00055 0.00055 0.00027 0.00031 0.00031 0.00036 0.00085 0.00043 0.00092 0.00056 0.00105 0.00108 0.00091 0.00115 0.00109 0.00091 0.00115 0.00110 0.00092 0.00117 0.00020 0.00019 0.00028 0.00016 0.00015 0.00024 0.00003 0.00002 0.00012 -0.00046 -0.00050 -0.00039 -0.00042 -0.00022 -0.00026 -0.00075 -0.00065 -0.00070 -0.00085 -0.00074 -0.00079 -0.00082 -0.00072 -0.00077 0.00052 0.00071 0.00003 0.00023 -0.00054 -0.00062 -0.00006 -0.00015 0.00006 0.00003 -0.00013 -0.00016 -0.00001 -0.00001 0.00007 0.00007 -0.00013 -0.00012 -0.00010 -0.00009 0.00011 0.00010 0.00011 0.00009 2.79883 1.86917 2.75966 1.88735 2.75197 1.89493 2.79496 1.88325 2.76349 1.88112 2.39998 2.60314 1.92770 1.92456 2.98191 2.98884 2.89672 2.99225 2.08866 2.93125 2.94676 2.92249 2.08576 2.68879 2.67837 2.10162 2.09120 2.07905 2.08601 2.08687 2.67050 2.07212 2.66679 2.06696 2.66722 2.07046 2.67253 2.07080 2.06992 1.91874 1.83230 1.85789 1.88436 1.85748 2.06694 2.13349 2.07491 1.80897 1.86252 1.95063 1.86726 2.02208 1.94105 1.86865 1.93998 1.82833 2.03812 1.87135 1.90482 1.94467 1.88146 1.87079 1.91826 1.96248 1.88310 1.96891 1.86961 1.81204 2.01515 1.87381 1.91339 2.11725 2.09728 2.06755 1.91186 1.93989 1.82471 1.92241 1.96795 1.89537 1.89305 1.91188 1.96619 1.89952 1.87689 1.91489 2.13527 2.09692 2.05018 2.10536 2.10369 2.07129 2.10852 2.07410 2.09969 2.10148 2.08572 2.09578 2.10107 2.08837 2.09369 2.08194 2.10064 2.10035 -2.66500 -0.69705 1.42846 -0.79565 1.44909 -2.77917 -2.08684 2.09020 0.06704 -1.08222 1.15416 -3.10510 -0.70124 1.42716 -2.81438 0.03206 -3.06591 3.03770 -0.06026 0.77605 -1.41067 2.73026 -1.18846 2.90800 0.76574 2.91925 0.73252 -1.40973 -3.11555 1.00974 -1.12992 -1.18792 2.93737 0.79771 1.03609 -1.12181 3.02172 3.05097 -0.14187 0.98432 -2.20852 -1.15259 1.93775 -1.56662 0.51779 2.61581 0.58379 2.66820 -1.51696 2.70862 -1.49015 0.60787 0.89405 -1.17704 2.96962 -1.22857 2.98353 0.84700 2.90913 0.83804 -1.29849 0.03379 3.13276 2.17667 -1.00755 -1.98829 1.11068 0.97890 -1.15994 3.00298 -3.09504 1.04930 -1.07097 -0.97659 -3.11543 1.04749 3.06738 -0.15621 -0.02381 3.03579 -3.06771 0.11856 0.02407 -3.07284 0.00131 3.12146 -3.05978 0.06037 -0.00185 -3.13189 3.09441 -0.03563 0.02122 3.13837 -3.09880 0.01835 -0.02100 -3.13815 3.10901 -0.00815 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000012 0.004949 0.001211 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.889534e-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 R37 R38 R39 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 16 16 17 17 18 18 19 19 20 8 28 9 29 10 32 11 33 13 39 15 15 36 37 9 11 12 10 21 14 15 13 22 16 17 23 24 25 26 27 18 30 19 31 20 34 20 35 38 1.4811 0.9891 1.4603 0.9988 1.4562 1.0027 1.4791 0.9966 1.4624 0.9954 1.27 1.3776 1.0201 1.0184 1.5779 1.5817 1.5328 1.5835 1.1053 1.5512 1.5593 1.5464 1.1037 1.4229 1.4173 1.1122 1.1066 1.1002 1.1039 1.1043 1.4132 1.0965 1.4112 1.0938 1.4115 1.0956 1.4143 1.0958 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 8 9 10 11 13 15 15 36 1 1 1 9 9 11 2 2 2 8 8 10 3 3 3 9 9 14 4 4 4 8 8 13 8 8 16 5 5 5 11 11 23 10 10 10 25 25 26 6 6 7 12 12 18 12 12 19 16 16 20 17 17 20 18 18 19 1 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 28 29 32 33 39 36 37 37 9 11 12 11 12 12 8 10 21 10 21 21 9 14 15 14 15 15 8 13 22 13 22 22 16 17 17 11 23 24 23 24 24 25 26 27 26 27 27 7 10 10 18 30 30 19 31 31 20 34 34 20 35 35 19 38 38 109.9306 104.9892 106.4568 107.9645 106.4249 118.4239 122.2386 118.8808 103.6452 106.7139 111.757 106.9893 115.8711 111.2049 107.0701 111.1563 104.7575 116.7641 107.2295 109.1331 111.4139 107.8129 107.195 109.9058 112.4427 107.8836 112.8125 107.1158 103.8216 115.4681 107.3565 109.6277 121.3065 120.1682 118.4609 109.5382 111.1543 104.5426 110.1457 112.7651 108.5894 108.4671 109.5477 112.6529 108.8301 107.5329 109.717 122.34 120.1456 117.4672 120.6294 120.5306 118.6764 120.81 118.8419 120.2981 120.4052 119.5024 120.081 120.3832 119.6532 119.9603 119.2855 120.3581 120.3415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 28 28 28 29 29 29 32 32 32 33 33 33 39 39 39 36 36 37 37 1 1 1 11 11 11 12 12 12 1 1 1 9 9 9 12 12 12 1 1 9 9 11 11 2 2 2 8 8 8 21 21 21 3 3 3 9 9 9 15 15 15 3 3 9 9 14 14 4 4 4 8 8 8 22 22 22 8 8 17 17 8 8 16 16 12 12 30 30 12 12 31 31 16 16 34 34 17 17 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 15 15 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 9 11 12 8 10 21 9 14 15 8 13 22 11 23 24 6 10 6 10 2 10 21 2 10 21 2 10 21 4 13 22 4 13 22 4 13 22 16 17 16 17 16 17 3 14 15 3 14 15 3 14 15 25 26 27 25 26 27 25 26 27 6 7 6 7 6 7 5 23 24 5 23 24 5 23 24 18 30 18 30 19 31 19 31 20 34 20 34 20 35 20 35 19 38 19 38 18 38 18 -152.7487 -39.9907 81.7763 -45.5516 83.0535 -159.2115 -119.65 119.6763 3.7592 -61.9861 66.1581 -177.8837 -40.3001 81.6498 -161.3808 1.8512 -175.6515 174.0044 -3.4983 44.4522 -80.8378 156.4279 -68.1059 166.6041 43.8698 167.2483 41.9583 -80.776 -178.5363 57.8231 -64.7705 -68.092 168.2674 45.6738 59.3481 -64.2925 173.1139 174.7871 -8.1775 56.3731 -126.5916 -66.0707 110.9647 -89.823 29.6152 149.809 33.3866 152.8248 -86.9814 155.1295 -85.4323 34.7615 51.214 -67.45 170.1304 -70.4008 170.9353 48.5156 166.6787 48.0147 -74.4049 1.9622 179.5223 124.7359 -57.7041 -113.908 63.6521 56.1301 -66.4223 172.0982 -177.2845 60.1631 -61.3164 -55.9073 -178.4597 60.0608 175.7184 -8.9907 -1.3662 173.9246 -175.7364 6.8288 1.3825 -176.0523 0.0719 178.845 -175.3049 3.4682 -0.1049 -179.4433 177.2926 -2.0458 1.2233 179.8222 -177.5428 1.0562 -1.2093 -179.8085 178.127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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5.243858 7.522590 1.755393 0.000000 6.179406 7.719815 5.880582 6.107326 7.289689 4.904456 6.318493 5.478416 6.378124 6.260509 6.176278 3.947837 6.197055 7.753410 5.628756 3.444822 3.444867 2.180547 2.182893 1.095359 6.539920 7.241967 5.266527 6.681663 8.298263 7.936158 8.330241 6.301434 7.712790 4.335098 4.349641 5.176517 5.231445 2.514283 2.514853 6.298887 7.114037 0.000000 4.694801 5.109209 6.919585 2.246553 0.995440 7.536374 6.822071 3.994680 4.879918 6.371726 2.454700 4.551029 1.988167 7.397201 6.819352 4.770543 5.383807 5.719907 6.238858 6.385821 4.593924 2.679216 2.510355 2.843417 7.548209 8.379855 7.270459 4.335539 5.298714 4.645669 5.674775 7.298581 2.646070 6.214512 7.044421 7.421789 6.570854 7.268504 0.000000 0.4115029 0.3213253 0.2406523 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= 233 233 233 233 233 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64023 LenC2= 11533 LenP2D= 37480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 8.46D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 231 231 231 231 231 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1011.10713709764 -1011.07454720133 0.032589896312 -1011.44139528204 -0.366848080711 -1011.26981157600 0.171583706034 -1011.54092994915 -0.271118373146 -1011.57035647524 -0.029426526087 -1011.57107849273 -0.000722017497 -1011.57121125298 -0.000132760249 -1011.57121589689 -0.000004643911 -1011.57123273746 -0.000016840563 -1011.57123256364 0.000000173818 -1011.57123331471 -0.000000751071 -1011.57123345804 -0.000000143334 -1011.57123352071 -0.000000062665 -1011.57123352486 -0.000000004146 -1011.57123352510 -0.000000000240 -1011.57123352510 -0.000000000004 -1011.57123353 17 1.008268451241e+03 -5.945107058758e+03 2.137447639312e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411477193. IVT= 191892 IEndB= 191892 NGot= 2818572288 MDV= 2413920936 LenX= 2413920936 LenY= 2413863851 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06065693e-01 1.18182460e+00 1.14162086e+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 37 38 39 8 8 8 8 8 8 7 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 1 1 1 1 -0.018854238 -0.025859006 -0.011976425 0.004542818 -0.010647563 0.011288280 0.020106930 -0.011132828 -0.020794580 0.000899961 -0.013941553 0.027182244 0.025649185 -0.017444347 -0.012598125 -0.016975927 0.025217751 -0.035144635 -0.001740348 0.002195256 0.010978840 0.000629473 0.011831329 0.002095571 0.006465211 0.008360886 -0.002718563 -0.005895667 -0.001262814 0.008339361 -0.012611975 -0.003872029 -0.013724984 -0.001631219 -0.061159625 -0.003269071 -0.008682175 0.006506795 -0.002952635 -0.003638156 -0.006502358 0.009873854 0.016015205 -0.013162658 0.033288078 -0.000432047 0.024397820 0.028295496 -0.000280184 0.026132527 -0.020962095 0.001774656 0.007093394 0.010622147 -0.000112376 0.009245957 -0.008482070 0.000622866 0.014608528 0.001156891 0.002870198 0.002059108 0.003746538 -0.005018724 -0.004850703 -0.000178701 -0.008150803 0.014294844 -0.002598083 0.001821788 -0.003865973 -0.005072140 0.006112405 -0.003375928 -0.000549515 -0.005258164 0.006034663 -0.000892096 -0.000653678 -0.001603604 0.006897552 0.012135918 0.005951014 -0.009026832 -0.001982033 -0.006033349 -0.018549557 0.000324020 -0.008264499 0.001811683 -0.003265900 -0.007982502 -0.001973343 -0.013706694 0.004659258 -0.007385373 0.004682688 0.017774942 0.007222714 0.001110738 0.003277940 0.006349970 -0.001574589 0.003810313 -0.004857742 -0.001026436 0.005473651 -0.003671877 0.001276788 -0.003350489 0.000942415 -0.000219317 0.006923051 0.000682516 0.004669801 -0.001537197 0.016604290 0.061159625 0.012610677 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1011.61543503847 -1011.61546501953 -0.000029981058 -1011.61546389179 0.000001127740 -1011.61546550133 -0.000001609548 -1011.61546551762 -0.000000016289 -1011.61546553187 -0.000000014245 -1011.61546553238 -0.000000000509 -1011.61546553251 -0.000000000136 -1011.61546553252 -0.000000000009 -1011.61546553 9 1.006881319007e+03 -5.890039156387e+03 2.110530539847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411477193. IVT= 191892 IEndB= 191892 NGot= 2818572288 MDV= 2413920936 LenX= 2413920936 LenY= 2413863851 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787702 -18.787329 -18.761385 -18.758570 -18.756428 -18.744662 -14.043686 -10.020174 -9.990305 -9.974066 -9.970074 -9.966817 -9.959546 -9.931159 -9.919823 -9.918778 -9.917564 -9.916719 -9.914235 -9.889236 -0.974461 -0.969359 -0.956344 -0.928777 -0.925364 -0.914816 -0.850306 -0.790803 -0.730929 -0.703284 -0.687227 -0.684646 -0.653904 -0.603699 -0.582550 -0.574874 -0.558843 -0.541263 -0.529288 -0.518361 -0.496080 -0.476142 -0.471058 -0.459155 -0.451543 -0.442182 -0.431228 -0.412983 -0.410908 -0.402188 -0.396546 -0.391377 -0.384356 -0.378219 -0.368774 -0.359748 -0.351924 -0.342075 -0.337128 -0.333774 -0.327488 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0.89169 0.92442 0.22801 -0.17620 -0.24579 1.17438 0.81419 0.73736 0.62228 0.77743 0.92735 0.88812 0.07721 0.17322 0.13897 1.17425 0.81425 0.72774 0.69254 0.88584 0.88800 0.93329 0.17217 0.15454 0.25389 1.17458 0.81393 0.79220 0.26594 0.73135 0.87366 0.85951 0.15477 0.07680 0.10094 1.17435 0.81397 0.74697 0.56363 0.77667 0.92421 0.92513 0.26372 0.06317 0.22030 1.17438 0.81401 0.75100 0.56125 0.75210 0.92602 0.93576 0.24044 0.08147 0.18446 1.17441 0.81411 0.75589 0.53304 0.74895 0.92213 0.93367 0.23549 0.03455 0.07329 1.17442 0.81412 0.75586 0.53324 0.74612 0.92047 0.93544 0.24439 0.01075 0.08649 1.17442 0.81416 0.75581 0.54337 0.75145 0.94168 0.91020 0.23900 0.13797 -0.02834 0.51739 0.24846 0.50968 0.19489 0.51277 0.27020 0.51750 0.29341 0.50641 0.23698 0.50943 0.26524 0.51109 0.28450 0.48664 0.17589 0.46888 0.15859 0.51638 0.20211 0.51298 0.22001 0.46615 0.16152 0.48034 0.16255 0.51624 0.25418 0.51556 0.25440 0.48675 0.17399 0.49030 0.17764 0.51542 0.25204 0.47838 0.16562 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O O N 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 H H H H -0.461842 -0.428039 -0.454999 -0.440029 -0.427408 -0.271601 -0.616397 0.076078 -0.149095 0.153857 -0.264392 0.404589 -0.330502 -0.696507 0.156331 -0.472120 -0.420900 -0.225529 -0.221308 -0.239700 0.234155 0.295433 0.217028 0.189089 0.256612 0.225333 0.204413 0.337473 0.372538 0.281507 0.267013 0.372327 0.357113 0.229580 0.230042 0.339252 0.332061 0.232545 0.355999 0.00000 -1.20342985e-02 8.74518099e-01 9.92305202e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0306 2.2228 2.5222 3.3620 -135.5522 -120.4773 -102.3145 10.3974 -11.4982 1.2483 -16.1042 -1.0293 17.1334 10.3974 -11.4982 1.2483 -72.0391 49.1903 1.9320 2.0029 5.5435 19.7560 -9.4209 11.2224 -24.3330 11.5601 -3551.5072 -2254.8223 -879.9661 173.2804 223.4929 27.0506 111.9975 34.2031 90.0918 -1005.6322 -585.1063 -501.3879 13.7361 57.7887 -23.5270 0 -1011.6154655 7.299E-9 1.95E-5 -11.973066,-0.7652331,12.7382991,7.7302247,-8.5485997,0.9280876 C01 [X(C13H19N1O6)] -0.0120343 0.8745181 0.9923052 @ 0.000012684 -0.000007568 0.000030839 0.000015246 -0.000021107 0.000018129 -0.000021687 0.000018375 -0.000043814 -0.000032270 0.000015351 -0.000007987 -0.000000954 0.000063106 -0.000005121 -0.000000928 0.000015244 -0.000007930 -0.000016099 0.000001868 -0.000039036 0.000041273 -0.000000339 -0.000054187 -0.000056158 0.000036753 0.000007693 0.000004487 -0.000074966 0.000036696 -0.000014836 -0.000006874 0.000021604 0.000011195 0.000018174 0.000047611 0.000023600 0.000005797 0.000000596 0.000003228 -0.000000832 -0.000002647 0.000004177 0.000006277 0.000043312 -0.000027137 -0.000002185 0.000004519 0.000003158 0.000024803 -0.000020002 0.000002610 -0.000003485 -0.000030544 -0.000004072 -0.000020252 -0.000007977 -0.000000086 -0.000008833 0.000015609 0.000007507 0.000003823 -0.000002496 0.000014069 0.000000690 0.000007510 0.000014977 -0.000022428 -0.000002142 -0.000011712 -0.000014841 0.000017923 0.000007837 0.000014183 0.000003610 0.000010680 -0.000003917 0.000002791 -0.000002954 0.000005592 -0.000001998 -0.000016128 -0.000014999 0.000000885 -0.000004854 0.000014606 -0.000005852 0.000025426 0.000004411 -0.000013322 -0.000000813 0.000001651 0.000005733 0.000013696 -0.000007744 0.000007179 -0.000000774 -0.000014589 -0.000000865 -0.000003836 0.000001941 -0.000011017 0.000005738 -0.000003723 0.000004154 0.000002782 0.000002502 -0.000004898 0.000010078 0.000013086 0.000000791 -0.000002814 -0.000006151 -0.000006768 -0.000016336 -0.000033401 -0.000008581 266.14219999999983 AuxInfo=1/0/N:14,20,18,19,16,17,13,12,11,9,15,10,8,7,5,4,2,6,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,11.3,18.1/rA:39OOOOOO1NCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s9;s4s8;s8;s5s11;s10;s6s7s10;s12;s12;s16;s17;s18s19;s9;s11;s13;s13;s14;s14;s14;s1;s2;s16;s17;s3;s4;s18;s19;s7;s7;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000146909 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H19NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.14219999999983 0 1 AuxInfo=1/0/N:14,20,18,19,16,17,13,12,11,9,15,10,8,7,5,4,2,6,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,11.3,18.1/rA:39OOOOOO1NCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s9;s4s8;s8;s5s11;s10;s6s7s10;s12;s12;s16;s17;s18s19;s9;s11;s13;s13;s14;s14;s14;s1;s2;s16;s17;s3;s4;s18;s19;s7;s7;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11159.inp" -scrdir="/scratch/" chk=000146909-Freq.chk nprocshared=4 mem=3GB #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 000146909 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 16 16 14 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000271 0.000066 0.054291 0.013970 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.234177e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1761.0118551429 238 556 238 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.14219999999983 AuxInfo=1/0/N:14,20,18,19,16,17,13,12,11,9,15,10,8,7,5,4,2,6,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,11.3,18.1/rA:39OOOOOO1NCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s9;s4s8;s8;s5s11;s10;s6s7s10;s12;s12;s16;s17;s18s19;s9;s11;s13;s13;s14;s14;s14;s1;s2;s16;s17;s3;s4;s18;s19;s7;s7;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.588899 0.000000 2.941840 3.265393 0.000000 3.794751 3.745613 5.202117 0.000000 4.307206 5.103941 6.820209 2.798417 0.000000 4.910586 4.876438 2.644206 5.441400 7.726041 0.000000 5.263360 4.190026 3.704232 4.583772 7.245064 2.320008 0.000000 1.481140 2.444386 2.935658 2.550194 3.904508 4.120421 4.147567 0.000000 2.405437 1.460330 2.512364 3.073297 4.978713 3.609610 3.091954 1.577876 0.000000 3.224028 2.511854 1.456202 4.433665 6.457919 2.456304 2.512104 2.692151 1.583547 0.000000 2.458253 2.959155 4.483946 1.479076 2.458218 5.417478 4.960596 1.581690 2.539665 4.003516 0.000000 2.495271 3.842446 3.075184 3.042396 4.507884 3.525461 4.130899 1.532816 2.636269 3.124352 2.570044 0.000000 2.999197 4.277404 5.500353 2.434233 1.462416 6.526356 6.363459 2.645153 3.960279 5.314167 1.546445 3.179099 0.000000 4.244298 2.737014 2.430780 5.517738 7.502542 3.441925 3.034147 3.966483 2.566408 1.551182 5.093056 4.644830 6.479461 0.000000 4.394772 3.827102 2.427856 4.663534 7.064143 1.270015 1.377569 3.492351 2.612348 1.559305 4.670995 3.341225 5.966905 2.514582 0.000000 3.828864 4.599409 3.846121 2.984236 4.991104 3.237485 3.599455 2.576945 3.216752 3.557036 3.207486 1.422870 3.908782 5.053700 3.144490 0.000000 2.804250 4.807542 3.393642 4.278107 5.130689 4.093458 5.263194 2.557706 3.767905 3.981439 3.592412 1.417323 3.715122 5.466505 4.255885 2.440385 0.000000 4.955757 5.972841 4.717892 4.173285 5.925774 3.623175 4.430742 3.874245 4.571279 4.654794 4.477028 2.463853 4.885104 6.149766 3.964669 1.413186 2.818615 0.000000 4.213716 6.132830 4.356241 5.176105 6.042361 4.404021 5.861427 3.859991 4.972825 4.985256 4.758646 2.459537 4.730296 6.491828 4.891822 2.818650 1.411230 2.438286 0.000000 5.118315 6.635842 4.949421 5.136458 6.394947 4.208482 5.518825 4.383243 5.310228 5.282984 5.124854 2.852481 5.236361 6.804914 4.782284 2.451193 2.451656 1.411459 1.414258 0.000000 3.324906 2.043641 3.410981 2.565032 4.911272 3.798086 2.638290 2.178172 1.105267 2.208295 2.589367 3.029161 4.120355 3.015871 2.674307 3.154971 4.358689 4.523200 5.429722 5.506586 0.000000 2.703583 2.464386 4.787293 2.045954 2.676601 5.964245 5.242259 2.182104 2.606095 4.177895 1.103742 3.495609 2.180927 4.969892 5.053616 4.160493 4.506080 5.493196 5.757528 6.176883 2.635287 0.000000 3.392622 4.976956 5.596055 2.738578 2.132939 6.338237 6.431043 2.907888 4.370354 5.535290 2.193867 2.861855 1.112150 6.863576 5.972453 3.449818 3.182924 4.165802 3.946658 4.379519 4.521516 3.103574 0.000000 2.730586 4.366467 5.546351 3.421219 2.043522 6.963782 6.987937 2.954583 4.288816 5.571667 2.222722 3.621897 1.106615 6.653832 6.436529 4.625825 3.860462 5.579814 4.962849 5.724274 4.680292 2.562048 1.801706 0.000000 4.013313 2.552053 2.588101 5.893499 7.531343 4.288379 4.088350 4.112654 2.865568 2.167442 5.221229 4.989428 6.504437 1.100209 3.458666 5.653201 5.666762 6.795269 6.805255 7.317738 3.541226 4.964752 6.988877 6.501909 0.000000 5.095740 3.832783 2.737891 6.416254 8.497309 3.278724 3.200332 4.828128 3.522534 2.184170 6.058110 5.262455 7.418798 1.103888 2.641207 5.555684 5.961555 6.479588 6.829561 7.076692 3.920131 6.022001 7.707221 7.599412 1.792493 0.000000 4.772860 2.738346 3.407452 5.381279 7.488139 4.027459 2.914297 4.311055 2.752058 2.223788 5.154720 5.121708 6.637949 1.104329 2.907983 5.369602 6.132551 6.539920 7.177833 7.368810 2.834386 4.891074 7.110851 6.910408 1.778213 1.805732 0.000000 0.989130 3.335535 3.864394 3.915944 3.770984 5.734384 6.102721 2.042294 3.247997 4.188776 2.483639 2.864961 2.478877 5.222678 5.276642 4.210096 2.940652 5.239715 4.286150 5.276904 4.036534 2.777469 2.890113 1.933363 4.955823 6.084571 5.706616 0.000000 1.988416 0.998756 3.122468 4.195822 5.103382 5.177190 4.896574 2.434785 1.970919 2.830548 3.100636 3.838437 4.157522 3.136905 4.292324 4.852510 4.543653 6.167130 5.925745 6.629471 2.828769 2.667397 4.858468 4.002478 2.675732 4.162061 3.410835 2.703989 0.000000 4.234319 4.371407 4.135109 2.579040 5.054923 3.277354 2.915262 2.805712 3.003373 3.447652 3.191742 2.193658 4.176039 4.788708 2.876752 1.096535 3.440363 2.164874 3.912362 3.432797 2.580091 3.987165 3.918361 5.009677 5.503102 5.326908 4.889682 4.701887 4.841005 0.000000 2.376265 4.730550 3.363540 4.804414 5.253160 4.698166 5.897835 2.743255 3.966724 4.192263 3.814565 2.168155 3.802091 5.537468 4.794473 3.428483 1.093804 3.911428 2.178411 3.443223 4.753336 4.569232 3.449825 3.628300 5.524732 6.065502 6.283379 2.389452 4.248846 4.342114 0.000000 3.581964 4.132615 1.002732 5.502448 7.237400 1.987905 3.641026 3.383698 3.142594 1.988293 4.941121 3.047427 5.880815 3.068767 2.265026 3.590952 3.202732 4.199576 3.872535 4.338796 3.877200 5.413572 5.792895 6.011298 3.432135 3.114279 4.015146 4.420350 4.054945 3.989958 3.367135 0.000000 4.060415 4.401791 5.245291 0.996595 3.157682 5.161990 4.565190 2.735797 3.462327 4.601113 2.022408 2.681810 2.641032 5.855831 4.583695 2.318905 3.848159 3.327418 4.526124 4.316778 3.010590 2.877713 2.517735 3.685540 6.321154 6.650486 5.826668 4.156938 4.789689 2.039357 4.550026 5.367786 0.000000 5.940340 6.685515 5.523863 4.625843 6.557258 3.972061 4.533335 4.748105 5.258766 5.291565 5.209064 3.451502 5.672912 6.700271 4.341885 2.173141 3.913918 1.095647 3.434026 2.177821 5.018990 6.189129 4.959021 6.469202 7.458558 6.958633 6.982964 6.249985 6.996047 2.479626 5.006273 4.958265 3.736838 0.000000 4.816079 6.942568 4.973983 6.171266 6.740326 5.197223 6.844340 4.729416 5.875895 5.809081 5.635789 3.447598 5.431357 7.259021 5.791901 3.914317 2.173163 3.433070 1.095828 2.179195 6.426483 6.603454 4.624469 5.498913 7.481565 7.538805 8.027752 4.784598 6.618003 5.007436 2.505453 4.466888 5.541780 4.342657 0.000000 6.151095 5.199557 4.494303 5.179124 7.910056 2.548787 1.020104 4.974762 4.059870 3.444238 5.728995 4.730895 7.066663 3.940029 2.067872 3.944335 5.802054 4.499561 6.191272 5.634983 3.542921 6.092120 7.025763 7.762245 5.020735 3.917061 3.808640 6.956987 5.903615 3.236048 6.541638 4.250627 5.024929 4.367659 7.166357 0.000000 5.300468 3.770974 4.081642 4.389109 7.039011 3.239326 1.018441 4.201657 2.938191 2.692022 4.802540 4.516920 6.294654 2.892040 2.105170 4.106610 5.760602 5.115751 6.516578 6.253250 2.285446 4.885013 6.523335 6.919362 3.888786 3.263409 2.420122 6.131650 4.611215 3.295022 6.314928 4.246312 4.575534 5.243858 7.522589 1.755393 0.000000 6.179405 7.719815 5.880583 6.107326 7.289689 4.904457 6.318493 5.478416 6.378124 6.260510 6.176278 3.947838 6.197055 7.753411 5.628757 3.444823 3.444867 2.180548 2.182893 1.095360 6.539920 7.241967 5.266528 6.681663 8.298263 7.936159 8.330241 6.301434 7.712790 4.335099 4.349641 5.176517 5.231445 2.514284 2.514853 6.298888 7.114037 0.000000 4.694801 5.109209 6.919585 2.246553 0.995440 7.536374 6.822071 3.994680 4.879919 6.371726 2.454700 4.551030 1.988167 7.397202 6.819352 4.770543 5.383806 5.719907 6.238858 6.385821 4.593925 2.679216 2.510354 2.843417 7.548209 8.379855 7.270459 4.335539 5.298714 4.645669 5.674775 7.298581 2.646070 6.214513 7.044421 7.421790 6.570854 7.268505 0.000000 C13H19NO6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.14219999999983 AuxInfo=1/0/N:14,20,18,19,16,17,13,12,11,9,15,10,8,7,5,4,2,6,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,11.3,18.1/rA:39OOOOOO1NCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s9;s4s8;s8;s5s11;s10;s6s7s10;s12;s12;s16;s17;s18s19;s9;s11;s13;s13;s14;s14;s14;s1;s2;s16;s17;s3;s4;s18;s19;s7;s7;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4115029 0.3213253 0.2406523 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= 12561 NPrTT= 64023 LenC2= 11533 LenP2D= 37480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 8.46D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 231 231 231 231 231 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1011.18190982058 -1011.10218835897 0.079721461614 -1011.48672821845 -0.384539859486 -1011.40455875199 0.082169466465 -1011.58062255540 -0.176063803410 -1011.61449996728 -0.033877411879 -1011.61507297172 -0.000573004440 -1011.61531518995 -0.000242218236 -1011.61532981390 -0.000014623945 -1011.61539972888 -0.000069914981 -1011.61540077681 -0.000001047933 -1011.61540066831 0.000000108499 -1011.61540122132 -0.000000553011 -1011.61540127828 -0.000000056962 -1011.61540128067 -0.000000002391 -1011.61540128094 -0.000000000265 -1011.61540128098 -0.000000000041 -1011.61540128099 -0.000000000006 -1011.61540128 18 1.006881668859e+03 -5.890039689436e+03 2.110530764153e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191812 IEndB= 191812 NGot= 402653184 MDV= 402534895 LenX= 402534895 LenY= 402477810 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652552 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 3.02D+02 5.40D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 7.94D+01 1.21D+00. 117 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 2.86D-01 6.83D-02. 117 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 7.82D-05 6.14D-04. 85 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 2.09D-08 1.75D-05. 4 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 2.51D-12 1.45D-07. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.61D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 559 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.573 -0.755 188.579 -9.554 -2.072 156.328 198.846 -11.611 352.066 -23.327 -13.497 329.153 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5610.200S 2017-07-20T13:06:19.000+02:00 -18.78769 -18.78734 -18.76138 -18.75856 -18.75643 -18.74466 -14.04368 -10.02017 -9.99030 -9.97407 -9.97008 -9.96681 -9.95955 -9.93115 -9.91981 -9.91878 -9.91756 -9.91671 -9.91423 -9.88924 -0.97446 -0.96936 -0.95635 -0.92877 -0.92537 -0.91481 -0.85030 -0.79080 -0.73093 -0.70328 -0.68722 -0.68464 -0.65390 -0.60370 -0.58255 -0.57487 -0.55884 -0.54126 -0.52929 -0.51836 -0.49608 -0.47614 -0.47106 -0.45916 -0.45154 -0.44218 -0.43123 -0.41298 -0.41091 -0.40219 -0.39655 -0.39138 -0.38435 -0.37822 -0.36877 -0.35975 -0.35192 -0.34208 -0.33712 -0.33377 -0.32749 -0.31833 -0.31176 -0.30178 -0.28607 -0.27844 -0.27755 -0.26598 -0.25221 -0.24544 -0.24166 -0.23817 -0.23620 -0.22533 -0.22019 -0.20224 -0.05671 -0.05412 -0.03998 0.00180 0.02534 0.03516 0.06260 0.06299 0.07264 0.07601 0.08005 0.09276 0.09931 0.10781 0.11417 0.12470 0.12560 0.12963 0.13139 0.13669 0.14349 0.14566 0.15390 0.15684 0.16121 0.16654 0.17147 0.17614 0.17963 0.19419 0.19806 0.19975 0.21596 0.23023 0.23561 0.24698 0.25591 0.26092 0.26748 0.27437 0.28200 0.28776 0.29310 0.30589 0.31265 0.31869 0.32480 0.34275 0.34584 0.34846 0.35143 0.36516 0.37456 0.38068 0.38274 0.39369 0.40227 0.40553 0.40913 0.41775 0.42145 0.43327 0.43920 0.44775 0.45862 0.46033 0.46773 0.47936 0.49367 0.50545 0.50718 0.51788 0.55030 0.55739 0.56267 0.57733 0.59845 0.60516 0.61371 0.61720 0.62034 0.63422 0.65353 0.67081 0.67367 0.68626 0.69817 0.70966 0.73245 0.75994 0.78461 0.78760 0.80615 0.81429 0.83059 0.83426 0.84865 0.85308 0.88049 0.88443 0.90606 0.90920 0.91646 0.92858 0.93630 0.94115 0.94831 0.95615 0.96003 0.97360 0.99080 1.02331 1.03246 1.03802 1.04563 1.05819 1.07449 1.09261 1.10577 1.11913 1.13194 1.14601 1.15519 1.17070 1.19364 1.20194 1.21313 1.23612 1.26724 1.29528 1.31681 1.35180 1.37863 1.40093 1.45733 1.52041 1.63314 1.68910 1.72762 1.78763 1.80248 1.82035 22.31584 22.42859 22.48660 22.54876 22.55353 22.58348 22.61079 22.61839 22.65656 22.66637 22.68105 22.70295 22.77753 31.44542 41.47258 41.50627 41.53913 41.54905 41.56704 41.58818 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O O N 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 H H H H -0.461902 -0.428051 -0.454987 -0.440042 -0.427416 -0.271573 -0.616305 0.076283 -0.148940 0.153796 -0.264414 0.404965 -0.330485 -0.696480 0.156192 -0.472223 -0.421150 -0.225578 -0.221339 -0.239672 0.234103 0.295441 0.217028 0.189074 0.256592 0.225325 0.204410 0.337459 0.372521 0.281435 0.267056 0.372323 0.357127 0.229579 0.230034 0.339239 0.332036 0.232537 0.356003 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O O N C C C C C C C C C C C C C -0.124443 -0.055530 -0.082664 -0.082915 -0.071413 -0.271573 0.054970 0.076283 0.085163 0.153796 0.031027 0.404965 0.075617 -0.010153 0.156192 -0.190789 -0.154094 0.004001 0.008695 -0.007135 0.00000 -1.73850984e-01 7.56639822e-01 1.07101691e+00 1.41572896e+02 -7.55070635e-01 1.88578903e+02 -9.55439323e+00 -2.07207805e+00 1.56328014e+02 -4.6119 -0.0007 -0.0003 0.0004 2.7448 9.2637 23.0165 48.0357 54.5531 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5662 47.9974 54.5337 65.1140 79.7615 87.1339 97.0390 134.4192 146.0178 171.6232 174.1558 203.3115 234.0646 251.6380 254.4965 268.1222 279.2532 293.0994 309.6203 334.3596 343.1531 365.2733 400.8729 408.6492 415.5139 448.4401 454.0521 465.5561 476.5808 494.1126 520.8795 523.0499 560.2737 573.0833 591.3046 615.0436 617.5401 629.2485 675.2959 721.4315 725.6111 740.2023 761.1767 779.7529 835.1297 861.1029 869.7388 911.7340 937.5074 957.9578 981.2427 984.8005 986.6864 989.5635 1001.8788 1006.7275 1009.3620 1022.1789 1037.1990 1053.3584 1078.1650 1084.1511 1094.7888 1108.7351 1156.2524 1159.1870 1174.8206 1188.7057 1195.7276 1221.0889 1253.9750 1272.7439 1292.5211 1310.6917 1315.6219 1325.9886 1331.1924 1374.4292 1377.0500 1386.0296 1393.0015 1396.5078 1398.9891 1433.9056 1451.7221 1466.0731 1467.1994 1481.0628 1585.5001 1586.3924 1611.5892 1636.2862 2946.5966 2998.4064 3023.1197 3027.2062 3067.6513 3094.5005 3118.0652 3126.6607 3131.1633 3142.6549 3159.3456 3170.7433 3368.9039 3444.2588 3463.0410 3496.8378 3518.7029 3575.6328 3667.7296 5.2228 4.9658 4.9652 4.3523 4.7355 4.3160 4.7973 5.2034 4.7783 3.9895 2.2543 2.2042 1.1818 4.8228 3.0489 3.5931 3.9180 4.6503 4.4302 4.3531 3.9427 5.0893 4.0887 2.8034 3.2113 1.2883 2.5415 3.0567 1.4289 3.0953 1.7841 1.6372 1.2086 1.2132 1.3866 4.1263 5.4087 3.4752 4.1648 1.9385 3.7106 4.0961 3.1175 2.6032 2.5062 2.5247 1.2689 2.3314 1.5092 2.8665 2.8570 2.9105 3.3053 2.2341 1.6808 2.4873 3.4451 2.9106 2.1410 2.1161 2.7631 1.9932 1.8529 2.8652 2.8275 1.1092 1.0610 1.5527 1.3758 1.4611 1.3619 1.3970 1.6392 2.0644 1.3658 1.4215 1.2589 1.6243 5.7500 1.1900 1.2317 1.2161 1.1946 2.2220 1.0968 1.0515 1.1067 2.2291 2.1561 4.2249 6.0924 2.2582 1.0636 1.0365 1.0966 1.0852 1.0870 1.1006 1.0867 1.0985 1.0868 1.0928 1.0955 1.0990 1.0643 1.0638 1.0651 1.0650 1.0449 1.0660 1.1040 0.0016 0.0067 0.0087 0.0109 0.0178 0.0193 0.0266 0.0554 0.0600 0.0692 0.0403 0.0537 0.0381 0.1799 0.1163 0.1522 0.1800 0.2354 0.2502 0.2867 0.2735 0.4001 0.3871 0.2758 0.3267 0.1526 0.3087 0.3903 0.1912 0.4453 0.2852 0.2639 0.2235 0.2348 0.2857 0.9197 1.2153 0.8107 1.1190 0.5944 1.1511 1.3223 1.0642 0.9325 1.0299 1.1030 0.5655 1.1418 0.7815 1.5499 1.6207 1.6631 1.8959 1.2889 0.9940 1.4853 2.0679 1.7918 1.3571 1.3834 1.8924 1.3803 1.3084 2.0752 2.2272 0.8782 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