Gaussian 09 GINC-KIMIK2070 CBGUSER 000010641 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.22069999999985 0 1 AuxInfo=1/0/N:20,21,18,19,16,17,4,14,15,10,11,3,12,13,7,8,9,5,6,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,17.3,18.3,19.3/rA:44NCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4;s5;s6;s5;s6;s8;s9s12;s8;s9;s10;s11;s14s16;s15s17;s1;s1;s2;s3;s3;s4;s4;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15088.inp" -scrdir="/scratch/" chk=000010641.chk nprocshared=4 mem=3GB #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 000010641 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 14 12 12 12 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 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 7 20 21 3 5 6 22 4 23 24 7 25 26 8 10 9 11 27 28 12 14 13 15 16 29 17 30 13 31 32 18 33 19 34 18 35 19 36 37 38 39 40 41 42 43 44 1.458 1.464 1.464 1.5352 1.5211 1.5212 1.1003 1.5237 1.0987 1.0939 1.5277 1.0934 1.0981 1.4087 1.4095 1.4087 1.4095 1.0978 1.0973 1.4696 1.4071 1.4695 1.4069 1.3943 1.0879 1.3942 1.088 1.3405 1.0888 1.0887 1.3941 1.0887 1.3941 1.0886 1.3882 1.0859 1.3884 1.0858 1.0859 1.0859 1.0958 1.0962 1.0958 1.097 1.0962 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 7 7 20 3 3 3 5 5 6 2 2 2 4 4 23 3 3 3 7 7 25 2 2 8 2 2 9 1 1 1 4 4 27 5 5 12 6 6 13 5 5 16 6 6 17 8 8 13 9 9 12 8 8 18 9 9 19 10 10 18 11 11 19 14 14 16 15 15 17 1 1 1 39 39 40 1 1 1 42 42 43 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 21 5 6 22 6 22 22 4 23 24 23 24 24 7 25 26 25 26 26 8 10 10 9 11 11 4 27 28 27 28 28 12 14 14 13 15 15 16 29 29 17 30 30 13 31 31 12 32 32 18 33 33 19 34 34 18 35 35 19 36 36 16 37 37 17 38 38 39 40 41 40 41 41 42 43 44 43 44 44 110.6155 110.6271 110.284 112.4436 112.4303 105.5871 113.5469 105.8 106.2611 110.9938 109.1433 110.7351 109.1174 110.8197 105.8777 110.6641 113.0092 108.869 110.8407 107.7035 105.4716 123.1774 118.0903 118.7236 123.1747 118.0874 118.7286 110.3269 111.5051 109.8907 109.2458 108.7701 107.0092 123.799 119.2677 116.8972 123.7977 119.2605 116.9055 121.2952 120.3848 118.3187 121.2981 120.3679 118.3327 127.2588 115.3294 117.385 127.2761 115.3134 117.3853 121.1 120.5409 118.3578 121.1105 120.5375 118.3507 119.7942 120.0433 120.1615 119.7886 120.0547 120.1556 119.809 120.0389 120.1519 119.8031 120.0493 120.1475 110.5484 112.1732 110.6053 108.3723 106.5417 108.401 110.1807 112.4114 112.4376 107.529 104.7387 109.1547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 20 20 20 21 21 21 7 7 7 21 21 21 7 7 7 20 20 20 5 5 5 6 6 6 22 22 22 3 3 6 6 22 22 3 3 5 5 22 22 2 2 2 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 2 2 10 10 2 2 8 8 2 2 11 11 2 2 9 9 5 5 14 14 5 5 12 12 6 6 15 15 6 6 13 13 5 5 29 29 6 6 30 30 8 8 31 31 8 8 33 33 9 9 34 34 10 10 35 35 11 11 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 7 7 7 20 20 20 20 20 20 21 21 21 21 21 21 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 4 27 28 4 27 28 39 40 41 39 40 41 42 43 44 42 43 44 4 23 24 4 23 24 4 23 24 8 10 8 10 8 10 9 11 9 11 9 11 7 25 26 7 25 26 7 25 26 1 27 28 1 27 28 1 27 28 12 14 12 14 16 29 16 29 13 15 13 15 17 30 17 30 13 31 13 31 18 33 18 33 12 32 12 32 19 34 19 34 18 35 18 35 19 36 19 36 9 32 9 32 16 37 16 37 17 38 17 38 14 37 14 37 15 38 15 38 -178.5978 59.8165 -58.6678 58.8978 -62.6878 178.8278 58.9667 -62.1147 176.7272 -178.3288 60.5898 -60.5683 172.2467 52.3339 -71.3283 49.5491 -70.3638 165.974 -171.9028 -51.6025 64.5696 58.4451 178.7454 -65.0826 -57.0005 63.2998 179.4718 -72.6404 106.2718 56.4342 -124.6535 172.5865 -8.5012 72.635 -106.2446 -56.4464 124.674 -172.3273 8.7931 178.7038 -56.3182 60.5163 58.3881 -176.6339 -59.7994 -57.817 67.161 -176.0045 59.139 -177.9453 -61.4646 -67.0587 55.857 172.3377 178.0346 -59.0497 57.431 0.081 177.8257 -178.8247 -1.0801 -178.6037 0.9665 0.3582 179.9283 -0.0501 -177.7881 178.8226 1.0847 178.5779 -1.0083 -0.3527 -179.9389 -35.1209 146.8241 147.0852 -30.9698 1.1783 -179.2441 179.0768 -1.3455 35.08 -146.805 -147.133 30.9821 -1.1938 179.2245 -179.086 1.3324 0.3039 179.9411 -179.2749 0.3623 -0.3088 -179.9271 179.2856 -0.3328 0.0191 -178.0619 178.0392 -0.0418 -0.5174 179.6058 179.8959 0.0191 0.5338 -179.6018 -179.8757 -0.0112 -0.2279 179.6488 -179.8646 0.012 0.2219 -179.6424 179.8399 -0.0244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 264 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 13478 LenP2D= 43124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.15D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00253 0.00346 0.00650 0.00824 0.00853 0.00995 0.01078 0.01270 0.01445 0.01723 0.01729 0.01963 0.02036 0.02050 0.02066 0.02070 0.02075 0.02081 0.02093 0.02149 0.02184 0.02188 0.02193 0.02195 0.02214 0.02360 0.02396 0.02765 0.03520 0.03848 0.04457 0.04797 0.04907 0.05476 0.05576 0.05873 0.06146 0.06698 0.07076 0.07351 0.07507 0.08351 0.08450 0.09601 0.11901 0.12326 0.13098 0.14757 0.15373 0.15748 0.15888 0.15906 0.15960 0.15992 0.15994 0.15995 0.15997 0.15998 0.15999 0.16000 0.16006 0.16020 0.16084 0.16157 0.16670 0.17867 0.18962 0.21330 0.21709 0.21998 0.22001 0.22441 0.22554 0.22718 0.23554 0.23720 0.24530 0.24586 0.26352 0.28919 0.29456 0.29705 0.29940 0.30959 0.33393 0.33656 0.33714 0.33844 0.33924 0.33999 0.34030 0.34102 0.34145 0.34168 0.34306 0.34343 0.34414 0.34667 0.34860 0.34959 0.34967 0.34973 0.35028 0.35052 0.35134 0.35287 0.35291 0.35296 0.35670 0.36214 0.37012 0.39530 0.39942 0.40946 0.41085 0.41201 0.43860 0.44596 0.45608 0.45702 0.45905 0.46842 0.47107 0.48299 0.55266 RFO step: Lambda=-3.05730854D-08. 1 2 3 0.00656235 0.00002171 0.00000000 0.00001213 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.80439 2.78963 2.79024 2.95880 2.89009 2.89245 2.09634 2.91597 2.09534 2.08429 2.91869 2.09108 2.09808 2.70783 2.67702 2.70901 2.67764 2.12340 2.09438 2.77639 2.69735 2.77697 2.69801 2.66829 2.07308 2.66850 2.07303 2.59638 2.07788 2.07794 2.65882 2.07320 2.65912 2.07325 2.67321 2.07051 2.67332 2.07048 2.07019 2.07026 2.08802 2.11896 2.08835 2.08781 2.11878 2.08489 1.95019 1.97701 1.95131 1.94035 1.95806 1.85252 1.98523 1.85974 1.85802 1.97320 1.88254 1.93499 1.90644 1.90419 1.85872 1.96969 1.92114 1.91788 1.92207 1.87884 1.84994 2.13681 2.07083 2.07225 2.13499 2.07429 2.07114 1.98498 1.93976 1.87112 1.89888 1.90026 1.86456 2.17050 2.07043 2.04196 2.17050 2.07054 2.04167 2.12831 2.07065 2.08399 2.12910 2.07040 2.08343 2.25071 1.99967 2.02791 2.24816 2.00104 2.02845 2.12626 2.06912 2.08755 2.12627 2.06882 2.08768 2.08466 2.09706 2.10133 2.08446 2.09695 2.10161 2.08321 2.09811 2.10185 2.08318 2.09819 2.10179 1.91483 1.98060 1.91523 1.88313 1.88558 1.88182 1.90830 1.97329 1.92849 1.88565 1.87924 1.88608 -2.93670 1.19646 -0.83522 1.12372 -1.02630 -3.05798 0.99333 -1.11441 3.06243 -3.05333 1.12212 -0.98422 -3.13407 1.04766 -1.06873 0.92695 -1.17451 2.99229 -2.94527 -0.83549 1.19326 1.09282 -3.08058 -1.05183 -0.92973 1.18005 -3.07438 -1.15858 1.89464 1.07189 -2.15808 3.11354 -0.11643 1.14329 -1.91740 -1.07802 2.14448 -3.12067 0.10183 -3.09424 -0.93918 1.09184 1.09279 -3.03533 -1.00432 -0.93257 1.22248 -3.02969 1.03068 -3.08031 -1.05431 -1.12386 1.04834 3.07434 -3.13312 -0.96093 1.06507 -0.17010 2.99822 3.05994 -0.05493 -3.02520 0.09280 0.03134 -3.13385 0.17785 -2.99792 -3.04452 0.06291 3.02853 -0.08847 -0.03515 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0.00002 -0.00004 0.00002 -0.00008 0.00007 0.00002 -0.00012 0.00000 0.00008 0.00012 -0.00005 -0.00003 -0.00005 0.00000 0.00005 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00004 0.00001 -0.00001 -0.00002 0.00008 -0.00021 -0.00004 0.00009 0.00000 0.00009 0.00152 0.00146 0.00144 0.00181 0.00174 0.00173 0.00021 0.00021 0.00021 -0.00014 -0.00013 -0.00013 0.00016 0.00013 0.00019 0.00042 0.00039 0.00045 0.00291 0.00285 0.00317 0.00296 0.00289 0.00322 0.00295 0.00289 0.00321 0.00024 0.00027 0.00005 0.00007 0.00011 0.00014 -0.00002 -0.00006 -0.00005 -0.00009 -0.00003 -0.00006 0.00357 0.00341 0.00350 0.00351 0.00335 0.00344 0.00339 0.00323 0.00332 0.00291 0.00292 0.00293 0.00302 0.00303 0.00304 0.00290 0.00290 0.00291 0.00007 0.00002 0.00005 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00007 0.00005 0.00011 -0.00007 -0.00006 -0.00010 -0.00010 -0.00010 -0.00011 -0.00005 -0.00006 -0.00001 -0.00002 -0.00005 -0.00006 0.00001 0.00015 -0.00005 0.00009 -0.00005 -0.00004 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00002 -0.00001 0.00004 -0.00010 0.00006 -0.00009 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00004 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00006 0.00002 2.80444 2.78964 2.79026 2.95882 2.89007 2.89245 2.09634 2.91604 2.09533 2.08431 2.91873 2.09109 2.09808 2.70781 2.67701 2.70902 2.67763 2.12337 2.09437 2.77639 2.69735 2.77696 2.69800 2.66829 2.07308 2.66852 2.07304 2.59638 2.07788 2.07793 2.65883 2.07319 2.65913 2.07324 2.67321 2.07051 2.67331 2.07048 2.07020 2.07026 2.08803 2.11895 2.08835 2.08781 2.11874 2.08485 1.95016 1.97682 1.95124 1.94053 1.95780 1.85259 1.98525 1.85967 1.85810 1.97308 1.88268 1.93499 1.90637 1.90406 1.85891 1.96962 1.92115 1.91784 1.92198 1.87895 1.85003 2.13683 2.07079 2.07227 2.13491 2.07435 2.07116 1.98486 1.93977 1.87119 1.89900 1.90021 1.86454 2.17045 2.07043 2.04201 2.17051 2.07053 2.04167 2.12829 2.07067 2.08399 2.12908 2.07041 2.08344 2.25070 1.99969 2.02791 2.24818 2.00104 2.02844 2.12624 2.06913 2.08754 2.12627 2.06883 2.08767 2.08465 2.09705 2.10134 2.08446 2.09695 2.10160 2.08322 2.09811 2.10184 2.08319 2.09817 2.10179 1.91483 1.98059 1.91527 1.88314 1.88557 1.88180 1.90839 1.97308 1.92845 1.88574 1.87924 1.88617 -2.93518 1.19792 -0.83378 1.12553 -1.02455 -3.05626 0.99354 -1.11420 3.06264 -3.05346 1.12199 -0.98435 -3.13391 1.04778 -1.06854 0.92737 -1.17413 2.99274 -2.94236 -0.83264 1.19643 1.09578 -3.07769 -1.04861 -0.92678 1.18293 -3.07117 -1.15833 1.89491 1.07194 -2.15801 3.11365 -0.11629 1.14326 -1.91746 -1.07807 2.14439 -3.12070 0.10176 -3.09067 -0.93577 1.09533 1.09631 -3.03198 -1.00088 -0.92919 1.22571 -3.02637 1.03360 -3.07739 -1.05138 -1.12084 1.05136 3.07737 -3.13023 -0.95803 1.06798 -0.17002 2.99824 3.05999 -0.05493 -3.02522 0.09279 0.03134 -3.13384 0.17786 -2.99785 -3.04447 0.06301 3.02846 -0.08853 -0.03525 3.13095 -0.43128 2.82166 2.68404 -0.34621 0.04224 -3.12426 -3.07464 0.04205 0.43561 -2.82428 -2.67238 0.35091 -0.04843 3.12400 3.06157 -0.04919 0.00739 3.13107 -3.11044 0.01324 -0.00992 -3.13175 3.10689 -0.01494 -0.00697 -3.02870 3.02178 0.00005 -0.00369 3.13323 -3.12012 0.01680 0.00343 -3.13040 3.11386 -0.01998 -0.02140 3.12488 3.13814 0.00123 0.02603 -3.12334 -3.13538 -0.00156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.030613 0.006565 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.522752e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 7 20 21 3 5 6 22 4 23 24 7 25 26 8 10 9 11 27 28 12 14 13 15 16 29 17 30 13 31 32 18 33 19 34 18 35 19 36 37 38 39 40 41 42 43 44 1.484 1.4762 1.4765 1.5657 1.5294 1.5306 1.1093 1.5431 1.1088 1.103 1.5445 1.1066 1.1103 1.4329 1.4166 1.4335 1.4169 1.1237 1.1083 1.4692 1.4274 1.4695 1.4277 1.412 1.097 1.4121 1.097 1.3739 1.0996 1.0996 1.407 1.0971 1.4071 1.0971 1.4146 1.0957 1.4147 1.0957 1.0955 1.0955 1.1049 1.1213 1.1051 1.1048 1.1212 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 7 7 20 3 3 3 5 5 6 2 2 2 4 4 23 3 3 3 7 7 25 2 2 8 2 2 9 1 1 1 4 4 27 5 5 12 6 6 13 5 5 16 6 6 17 8 8 13 9 9 12 8 8 18 9 9 19 10 10 18 11 11 19 14 14 16 15 15 17 1 1 1 39 39 40 1 1 1 42 42 43 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 21 5 6 22 6 22 22 4 23 24 23 24 24 7 25 26 25 26 26 8 10 10 9 11 11 4 27 28 27 28 28 12 14 14 13 15 15 16 29 29 17 30 30 13 31 31 12 32 32 18 33 33 19 34 34 18 35 35 19 36 36 16 37 37 17 38 38 39 40 41 40 41 41 42 43 44 43 44 44 111.7374 113.2742 111.8021 111.1741 112.1886 106.1416 113.7454 106.5555 106.4566 113.0563 107.8614 110.8665 109.2311 109.1022 106.4966 112.8549 110.0733 109.8867 110.1266 107.6493 105.9939 122.43 118.6499 118.731 122.3262 118.8479 118.6677 113.7309 111.1402 107.2071 108.7977 108.8769 106.8315 124.3607 118.627 116.9957 124.3604 118.6333 116.9791 121.943 118.6395 119.4038 121.9882 118.6253 119.3716 128.9564 114.5728 116.1909 128.8101 114.6509 116.2216 121.8255 118.5517 119.6076 121.8262 118.5349 119.6155 119.442 120.1525 120.3975 119.4308 120.1462 120.4131 119.3593 120.213 120.4271 119.3576 120.2173 120.4236 109.7118 113.4799 109.7346 107.8956 108.036 107.8202 109.3376 113.0613 110.4945 108.04 107.6723 108.0644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 20 20 20 21 21 21 7 7 7 21 21 21 7 7 7 20 20 20 5 5 5 6 6 6 22 22 22 3 3 6 6 22 22 3 3 5 5 22 22 2 2 2 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 2 2 10 10 2 2 8 8 2 2 11 11 2 2 9 9 5 5 14 14 5 5 12 12 6 6 15 15 6 6 13 13 5 5 29 29 6 6 30 30 8 8 31 31 8 8 33 33 9 9 34 34 10 10 35 35 11 11 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 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-6.6708 65.5054 -109.8588 -61.766 122.8697 -178.8014 5.8343 -177.2866 -53.811 62.5575 62.6125 -173.9118 -57.5433 -53.4326 70.0431 -173.5884 59.0538 -176.4886 -60.4074 -64.3924 60.0652 176.1465 -179.5146 -55.057 61.0242 -9.7459 171.7851 175.3216 -3.1474 -173.3309 5.317 1.7956 -179.5564 10.1898 -171.768 -174.4379 3.6042 173.522 -5.0687 -2.0138 179.3955 -24.7046 161.6754 153.7873 -19.8328 2.4206 -179.0058 -176.161 2.4126 24.9584 -161.8279 -153.1133 20.1003 -2.7721 178.9942 175.4144 -2.8193 0.4232 179.3964 -178.2147 0.7585 -0.57 -179.4362 178.0106 -0.8556 -0.4019 -173.526 173.1317 0.0076 -0.2115 179.5212 -178.7705 0.9623 0.1979 -179.3599 178.413 -1.1448 -1.2261 179.0417 179.8033 0.0711 1.4893 -178.9538 -179.6475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 0 0 0 0 254.22069999999985 AuxInfo=1/0/N:20,21,18,19,16,17,4,14,15,10,11,3,12,13,7,8,9,5,6,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,17.3,18.3,19.3/rA:44NCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4;s5;s6;s5;s6;s8;s9s12;s8;s9;s10;s11;s14s16;s15s17;s1;s1;s2;s3;s3;s4;s4;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.342504 0.000000 2.918371 1.535151 0.000000 2.450967 2.520822 1.523733 0.000000 5.326231 1.521076 2.540337 3.878818 0.000000 4.716610 1.521217 2.540256 2.998477 2.544910 0.000000 1.457993 3.875690 2.509721 1.527739 5.044666 4.418214 0.000000 5.621517 2.577414 3.269253 4.699195 1.408655 3.150361 5.695500 0.000000 4.908455 2.577538 3.269070 3.828620 3.150477 1.408692 5.016841 3.120259 0.000000 6.354068 2.513807 3.496494 4.724447 1.409464 3.641533 5.864755 2.424716 4.438806 0.000000 5.450915 2.513896 3.496153 3.431973 3.641639 1.409469 4.906315 4.438800 2.424816 4.430235 0.000000 5.113011 3.058986 3.402759 4.667035 2.539130 3.139874 5.514755 1.469592 2.518468 3.803671 4.517463 0.000000 4.787336 3.058979 3.402733 4.311870 3.139795 2.539090 5.224019 2.518338 1.469529 4.517298 3.803678 1.340513 0.000000 6.821202 3.850913 4.524801 6.005410 2.429476 4.480187 6.926167 1.407108 4.399295 2.774054 5.688910 2.451659 3.670708 0.000000 5.755279 3.850831 4.524171 4.776149 4.480298 2.429277 5.915370 4.399368 1.406945 5.688930 2.773969 3.670884 2.451576 5.568253 0.000000 7.436853 3.813002 4.696772 6.027047 2.443824 4.833495 7.068772 2.811055 5.406018 1.394292 5.676170 4.277885 5.240226 2.407251 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4.538535 3.890262 3.899186 4.721577 4.729651 6.215494 5.193902 0.000000 3.255654 2.160999 1.098655 2.150658 2.715214 3.478867 2.726658 3.510531 4.257048 3.316313 4.385216 3.920636 4.226468 4.542500 5.565785 4.406167 5.666626 4.921887 6.163033 4.361933 4.154537 2.452111 0.000000 2.563667 2.177746 1.093949 2.168733 2.837913 2.841867 2.746374 3.072629 3.076958 4.006901 4.011562 2.796069 2.798216 4.321989 4.327092 5.031706 5.037287 5.159656 5.165503 3.881234 2.993624 3.042781 1.749684 0.000000 2.774212 2.778983 2.195390 1.093402 4.240886 2.653950 2.172118 4.957108 3.340180 5.224731 2.872000 4.717130 4.060533 6.338860 4.029319 6.547667 3.672290 7.022385 4.179803 4.124370 2.587823 3.016848 3.084915 2.595164 0.000000 3.380863 2.750864 2.147038 1.098079 4.114113 3.347686 2.135425 5.177901 4.449498 4.674874 3.449123 5.397762 5.111105 6.420363 5.357403 6.026214 4.577362 6.782252 5.417758 4.532037 3.857826 2.440667 2.466524 3.063877 1.744096 0.000000 2.122344 4.669170 3.457164 2.155166 5.959771 5.029190 1.097782 6.679849 5.663955 6.740359 5.256075 6.469962 6.039397 7.946805 6.384842 7.999089 6.042778 8.534435 6.562725 2.675506 2.698597 4.734359 3.720331 3.760644 2.474171 2.448933 0.000000 2.102031 4.157430 2.747035 2.148715 5.134559 5.010447 1.097330 5.847480 5.713780 5.751561 5.557368 5.866873 5.810112 6.948928 6.746998 6.875461 6.624249 7.406957 7.154581 2.641843 3.358249 4.249542 2.504737 3.091122 3.062712 2.430784 1.764660 0.000000 6.512205 2.706261 3.652929 4.620382 2.172868 3.874070 5.787756 3.417272 4.928616 1.087924 4.369429 4.703338 5.247803 3.861683 6.117254 2.137002 5.673669 3.381832 6.432073 7.728185 7.079812 2.225288 3.393409 4.403776 5.169199 4.319626 6.554061 5.611323 0.000000 5.716728 2.706009 3.652438 3.424765 3.873737 2.172721 4.907029 4.928222 3.417276 4.368962 1.087956 5.247677 4.703181 6.116854 3.861638 5.673200 2.137070 6.431488 3.382020 7.103320 5.536752 2.234238 4.361698 4.407483 3.056135 3.094035 5.168174 5.429796 4.041830 0.000000 5.435988 4.040329 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7.035075 2.137755 7.510060 5.267612 5.526383 6.324960 4.913480 4.860597 6.292063 7.086243 7.459863 7.001593 4.949769 4.494035 2.447092 6.066191 0.000000 8.286007 4.667544 5.536305 6.782788 3.424597 5.722157 7.805075 3.896942 6.399508 2.153900 6.420631 5.363625 6.311685 3.393606 7.582901 1.085904 7.590357 2.149684 8.110200 9.405588 8.912182 4.543770 5.133871 5.971598 7.356182 6.644989 8.696683 7.517261 2.454111 6.276797 5.865477 7.330902 4.277962 8.270291 0.000000 6.984071 4.667587 5.535664 5.133359 5.722410 3.424552 6.455193 6.399664 3.897013 6.420825 2.153859 6.311944 5.363639 7.583032 3.393633 7.590547 1.085842 8.110264 2.149763 8.337973 6.296502 4.553089 6.457470 5.977183 4.312826 5.058640 6.514100 7.239408 6.277453 2.454392 7.331165 5.865216 8.270274 4.277900 8.258376 0.000000 8.609918 5.421302 6.165196 7.633902 3.902153 6.232035 8.545623 3.420612 6.375834 3.393609 7.254103 4.605289 5.800456 2.153735 7.503615 2.149618 8.247951 1.085947 8.359966 9.680241 9.100912 5.782082 5.911848 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1.416944 5.079099 4.505480 2.451874 4.448554 0.000000 5.188770 3.090601 3.395553 4.722411 2.566756 3.179167 5.532751 1.469204 2.564760 3.831326 4.557511 0.000000 4.823917 3.090476 3.398601 4.382507 3.180449 2.567573 5.238068 2.566048 1.469507 4.561862 3.831284 1.373947 0.000000 6.849172 3.881119 4.463305 5.992330 2.459781 4.573535 6.876215 1.427378 4.552333 2.798610 5.796583 2.469781 3.752799 0.000000 5.626908 3.882348 4.481674 4.790090 4.575274 2.460699 5.835017 4.551059 1.427728 5.805055 2.798583 3.750391 2.470119 5.803619 0.000000 7.596485 3.850147 4.712597 6.062170 2.473280 4.899440 7.135144 2.853327 5.534524 1.411997 5.745078 4.318073 5.315618 2.435648 6.816961 0.000000 6.296463 3.853975 4.745168 4.618899 4.896381 2.474206 5.937873 5.526660 2.853674 5.746763 1.412110 5.310059 4.317999 6.807067 2.435812 6.973438 0.000000 7.720794 4.379881 5.089053 6.577793 2.857000 5.273896 7.525862 2.476917 5.553314 2.440996 6.326454 3.782874 4.986559 1.406989 6.819745 1.414603 7.444220 0.000000 6.293483 4.382488 5.116198 5.121537 5.273441 2.858040 6.268238 5.548412 2.477371 6.332616 2.441004 4.982159 3.783022 6.814473 1.407147 7.450431 1.414659 7.666466 0.000000 1.476207 5.849654 4.334379 3.835450 6.703586 6.291222 2.450343 6.807717 6.286733 7.693976 7.076629 6.309138 6.070575 7.837197 7.013390 8.630218 7.754187 8.686995 7.712955 0.000000 1.476531 4.861264 3.723961 3.067812 5.970375 4.718683 2.472666 6.094977 4.503495 7.181378 5.335539 5.341665 4.615790 7.370188 4.894001 8.293121 5.702475 8.371546 5.485588 2.445076 0.000000 5.035662 1.109333 2.155898 2.735772 2.129893 2.129657 4.198351 3.463677 3.463514 2.534603 2.537435 4.157867 4.157721 4.586403 4.586910 3.945387 3.948168 4.790183 4.791813 6.348481 5.458281 0.000000 3.448484 2.178516 1.108807 2.176603 2.677918 3.503987 2.835795 3.373855 4.214697 3.325269 4.472029 3.846132 4.183412 4.361314 5.527633 4.349152 5.736716 4.782889 6.179453 4.455371 4.430480 2.509067 0.000000 2.668689 2.213203 1.102960 2.170597 2.884013 2.838389 2.759329 3.039373 2.979581 4.085755 4.037634 2.786690 2.756426 4.282765 4.209175 5.090368 5.027810 5.166661 5.092412 3.912656 3.232215 3.086824 1.772151 0.000000 2.840419 2.796261 2.185771 1.106554 4.264326 2.731013 2.187722 4.982825 3.365240 5.247164 2.997930 4.789950 4.143018 6.361990 4.019199 6.574203 3.758761 7.051338 4.202975 4.243587 2.798808 3.000511 3.094434 2.577359 0.000000 3.461472 2.863553 2.186147 1.110257 4.191211 3.534511 2.158237 5.222452 4.567935 4.755749 3.728773 5.485481 5.228560 6.434850 5.466890 6.074931 4.818875 6.807630 5.586763 4.599580 4.045341 2.551836 2.497691 3.089496 1.770355 0.000000 2.160484 4.773124 3.528776 2.183240 6.045824 5.159661 1.123653 6.703156 5.691275 6.847606 5.459820 6.538180 6.112424 7.931825 6.352673 8.064562 6.181964 8.545824 6.586829 2.803875 2.753116 4.834778 3.827296 3.803017 2.517913 2.448184 0.000000 2.098512 4.280949 2.812629 2.172894 5.216264 5.131572 1.108300 5.795925 5.694097 5.893601 5.776467 5.834669 5.788933 6.836838 6.684932 6.938480 6.778934 7.354961 7.178645 2.572134 3.400005 4.424170 2.623076 3.086986 3.093441 2.482012 1.792241 0.000000 6.749048 2.704496 3.722291 4.691938 2.167948 3.847781 5.950238 3.442185 4.955491 1.097028 4.328166 4.725434 5.268831 3.895513 6.171359 2.172144 5.675080 3.433003 6.482988 7.901779 7.396071 2.230501 3.482566 4.502235 5.168402 4.412212 6.691215 5.844750 0.000000 5.955951 2.709344 3.752434 3.658357 3.843549 2.168064 5.165475 4.948182 3.442314 4.324583 1.097003 5.264875 4.725664 6.161217 3.895444 5.669021 2.171875 6.473454 3.432759 7.381984 5.860033 2.234885 4.482374 4.468675 3.216825 3.436990 5.455052 5.749028 3.937040 0.000000 5.621244 4.130849 4.231673 5.559007 3.482272 4.258901 6.166463 2.170529 3.501137 4.616002 5.632742 1.099564 2.104838 2.617670 4.522976 4.846099 6.310208 4.021394 5.842656 6.565019 5.797457 5.194227 4.551441 3.469475 5.674880 6.382534 7.207069 6.399655 5.590077 6.361774 0.000000 5.036340 4.130660 4.235895 5.061680 4.259812 3.484104 5.710414 3.502285 2.171747 5.636682 4.618292 2.105211 1.099598 4.525407 2.619999 6.315587 4.849209 5.847059 4.024470 6.169352 4.612533 5.193958 5.033735 3.428095 4.726596 6.003190 6.538321 6.328448 6.365322 5.592511 2.345105 0.000000 7.262509 4.764135 5.204565 6.728289 3.448875 5.297978 7.488788 2.176675 5.006540 3.895652 6.573108 2.641749 3.957700 1.097088 6.151636 3.429948 7.464157 2.169900 7.284764 8.160514 7.722734 5.568880 5.141614 4.822244 7.055782 7.282827 8.571539 7.466997 4.992582 7.050614 2.331432 4.501040 0.000000 6.008459 4.764740 5.219621 5.579823 5.300119 3.449689 6.452431 5.006186 2.176826 6.582463 3.895621 3.955610 2.641783 6.153225 1.097114 7.475791 3.430133 7.292080 2.170149 7.294947 5.152886 5.569003 6.241742 4.748714 4.826543 6.361968 6.990983 7.312216 7.061267 4.992524 4.498668 2.333257 6.314816 0.000000 8.470407 4.710906 5.570346 6.825817 3.460411 5.789199 7.893839 3.948937 6.532844 2.179089 6.488087 5.413386 6.393626 3.432790 7.784873 1.095667 7.730656 2.184057 8.319174 9.464700 9.229393 4.602551 5.108830 6.050596 7.383186 6.695716 8.774447 7.615949 2.500999 6.266900 5.920153 7.402797 4.340680 8.484047 0.000000 7.076820 4.715043 5.606254 5.299072 5.784571 3.461127 6.598718 6.522943 3.949256 6.487419 2.179111 6.387035 5.413153 7.771664 3.433051 7.727353 1.095652 8.309084 2.184263 8.508956 6.450012 4.605741 6.556247 5.990032 4.419129 5.329736 6.692293 7.446341 6.271397 2.500461 7.396273 5.923565 8.468864 4.341026 8.394293 0.000000 8.668755 5.474336 6.132876 7.630184 3.952431 6.348646 8.516770 3.465917 6.560680 3.438189 7.389737 4.643953 5.901255 2.175089 7.788556 2.184235 8.477122 1.095500 8.661570 9.557200 9.354821 5.860674 5.759303 6.164899 8.130676 7.853242 9.552776 8.284241 4.343171 7.529520 4.690250 6.680442 2.500349 8.193136 2.523812 9.332478 0.000000 7.072880 5.477003 6.161273 6.068148 6.348099 3.953505 7.123806 6.555355 3.466430 7.396358 3.438240 5.896501 4.644099 7.782643 2.175307 8.483944 2.184278 8.661491 1.095536 8.442681 6.106138 5.862413 7.238793 6.086886 5.083897 6.532188 7.350098 8.087814 7.539897 4.342889 6.675484 4.693581 8.184789 2.500761 9.343729 2.524079 9.629202 0.000000 2.121410 5.934370 4.370706 4.053537 6.635344 6.624672 2.677593 6.763133 6.742909 7.482048 7.478615 6.450794 6.438392 7.661168 7.633568 8.319863 8.311301 8.392592 8.371049 1.104934 3.398419 6.374129 4.211089 4.046305 4.704200 4.684830 3.159930 2.316670 7.681229 7.686835 6.667821 6.647502 8.005067 7.971982 9.085584 9.081916 9.204568 9.180051 0.000000 2.180718 6.568605 5.083776 4.284356 7.559708 6.934611 2.796787 7.778612 7.001777 8.514242 7.548074 7.294707 6.947316 8.859364 7.606628 9.522652 8.141714 9.672483 8.155942 1.121305 2.796702 6.950253 5.238106 4.800519 4.595240 4.903511 2.687867 2.981172 8.616411 7.787762 7.608932 7.032321 9.227019 7.913234 10.322016 8.791654 10.567915 8.816144 1.799898 0.000000 2.121830 6.397573 4.938227 4.639069 7.135169 6.727292 3.405315 7.024282 6.491795 8.215869 7.607087 6.340535 6.089968 7.994239 7.141256 9.069160 8.190761 8.960457 7.963959 1.105108 2.670579 7.032745 5.115041 4.297925 4.932593 5.514719 3.812551 3.585262 8.545197 8.038884 6.432590 6.005396 8.172933 7.258218 9.959940 9.002845 9.783097 8.632989 1.788370 1.799176 0.000000 2.116869 5.560036 4.450564 4.052985 6.504136 5.351366 3.418538 6.393921 4.863032 7.784732 6.082829 5.445102 4.718405 7.591098 5.157297 8.795235 6.349543 8.704287 5.908339 2.639152 1.104822 6.285374 5.119397 3.735136 3.800244 5.080237 3.760544 4.206717 8.122306 6.721197 5.710125 4.472298 7.791004 5.185781 9.779629 7.150095 9.633322 6.440998 3.638243 3.073327 2.383921 0.000000 2.175828 5.576145 4.488403 3.498433 6.819358 5.352913 2.788908 7.076426 5.252278 7.972442 5.719596 6.373734 5.567160 8.387244 5.463203 9.156730 5.953758 9.337399 5.816401 2.814698 1.121210 6.019663 5.185566 4.184973 3.104987 4.287844 2.595976 3.761684 8.068733 6.156442 6.881566 5.560463 8.788793 5.755492 10.052397 6.547247 10.344607 6.324268 3.829546 2.705833 3.151342 1.801380 0.000000 2.130274 4.127233 3.271013 2.739374 5.288903 3.747253 2.751183 5.446589 3.481815 6.549395 4.335734 4.673792 3.786317 6.793254 3.814504 7.704628 4.643304 7.807241 4.393437 3.400189 1.103278 4.766155 4.179483 2.817118 2.183610 3.745939 3.132668 3.760189 6.772371 4.960047 5.257296 3.850367 7.186827 4.151701 8.661244 5.436998 8.823494 5.053842 4.227860 3.831969 3.645245 1.782672 1.800414 0.000000 0.3592144 0.2369633 0.1826640 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= 246 248 248 248 249 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 13427 LenP2D= 42804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.20D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 246 247 248 249 249 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -829.136129769132 -829.269689624401 -0.133559855269 -829.489008591725 -0.219318967324 -829.490789290050 -0.001780698325 -829.495300368496 -0.004511078446 -829.495453596065 -0.000153227569 -829.495490472980 -0.000036876915 -829.495495544195 -0.000005071215 -829.495502427603 -0.000006883408 -829.495507654833 -0.000005227230 -829.495506625371 0.000001029462 -829.495507888087 -0.000001262716 -829.495507896895 -0.000000008808 -829.495507898155 -0.000000001261 -829.495507898259 -0.000000000104 -829.495507898264 -0.000000000005 -829.495507898 16 8.262140535888e+02 -5.187174849160e+03 1.900920658853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218318 IEndB= 218318 NGot= 402653184 MDV= 402517299 LenX= 402517299 LenY= 402451322 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. 4.75959523e-01 -6.55930171e-03 1.36803046e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 7 6 6 6 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 1 1 1 1 1 1 1 1 0.002056672 -0.004600014 -0.008928969 -0.006719057 0.000506916 0.000662321 -0.000127399 0.002815282 -0.004382331 0.002305609 -0.008863715 0.008253036 0.003716521 0.005895786 0.013118358 -0.006247436 -0.003951955 0.013572569 -0.011698577 0.003738005 0.003655155 0.006453555 -0.000755004 -0.014199975 0.001420157 -0.006553827 -0.014015719 0.003581590 0.002379204 0.003115228 -0.002568157 -0.003226058 0.003010254 -0.013586525 -0.016822571 0.003042668 0.015486236 0.014694186 0.003357636 -0.006018573 -0.004404105 -0.004547603 0.004063733 0.007054467 -0.004453007 -0.004601979 -0.003430838 0.013715714 0.002450847 0.004924109 0.013836896 -0.010750022 -0.002957860 -0.011475948 0.002143533 0.011127646 -0.011219288 -0.006024185 -0.006870239 -0.006100129 -0.004078045 0.000381787 -0.015309723 -0.000251898 0.001040211 0.005604067 -0.002226639 -0.005118011 0.002617851 0.002589700 -0.000467029 -0.005391835 0.000147653 0.005328643 -0.003538001 -0.001190038 0.000692981 0.008343625 0.014073544 0.004257537 0.007115487 -0.001144217 -0.007089096 0.000203001 0.004139321 0.001602867 0.005034688 -0.001222350 -0.004296059 0.004826814 -0.003262451 -0.002420125 -0.006350517 0.002160311 0.003710802 -0.006540682 0.001478915 0.001016565 -0.005933554 -0.000899227 -0.001457113 -0.006039457 -0.004149522 -0.002316904 0.004962537 0.001788608 0.004277872 0.005122209 -0.006080243 -0.002140182 -0.002136141 0.001534565 0.006347360 -0.002017479 -0.002241598 -0.004576680 0.004212686 0.014347379 0.001894535 0.005292744 0.000926483 0.000935279 -0.006135560 0.002837454 -0.003603883 -0.004988319 0.010670668 0.007857045 0.007129371 -0.005284919 0.003442187 0.003899324 0.016822571 0.006502812 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -829.509941006609 -829.510214013747 -0.000273007137 -829.510212358105 0.000001655641 -829.510216420928 -0.000004062822 -829.510392531145 -0.000176110217 -829.510396154489 -0.000003623344 -829.510394401678 0.000001752810 -829.510396552230 -0.000002150552 -829.510396564702 -0.000000012471 -829.510396564916 -0.000000000214 -829.510396565018 -0.000000000102 -829.510396565034 -0.000000000017 -829.510396565 12 8.250195249179e+02 -5.138671197023e+03 1.877382972554e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218318 IEndB= 218318 NGot= 402653184 MDV= 402517299 LenX= 402517299 LenY= 402451322 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.979704 -9.913417 -9.912107 -9.912008 -9.911264 -9.909554 -9.906295 -9.904289 -9.903365 -9.903122 -9.903089 -9.903010 -9.902739 -9.902673 -9.901877 -9.901546 -9.900930 -9.900032 -9.899739 -9.882226 -9.877471 -0.825563 -0.790600 -0.772415 -0.726656 -0.720288 -0.684523 -0.683706 -0.670760 -0.648514 -0.627328 -0.625440 -0.583899 -0.571300 -0.546801 -0.542631 -0.534668 -0.505873 -0.496984 -0.489619 -0.450534 -0.435951 -0.428629 -0.421993 -0.412402 -0.405879 -0.402258 -0.395289 -0.386501 -0.381337 -0.374352 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3.049253 3.305425 3.077191 3.229357 57.411814 57.406333 57.407549 57.393307 57.406623 57.407168 57.406265 57.401544 57.404221 57.397904 57.402668 57.397433 57.402278 57.396744 57.383336 57.405263 57.388357 57.393579 57.387774 57.386179 80.073054 8.250195249179D+02 PT7762.900S 2017-04-17T00:54:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 N C C C 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 H H H H H H H H -0.047980 -0.439937 -0.391188 -0.436293 0.446652 0.396456 -0.421288 0.290886 0.294030 -0.485210 -0.458921 -0.399037 -0.390712 -0.419796 -0.425732 -0.240670 -0.247796 -0.260107 -0.258760 -0.628132 -0.667779 0.191801 0.207302 0.266191 0.255719 0.191010 0.194665 0.219894 0.243521 0.246155 0.219820 0.217352 0.244276 0.247108 0.231439 0.232085 0.232789 0.232821 0.227765 0.188908 0.226035 0.219692 0.196055 0.258910 0.00000 -9.90955 -9.90629 -9.90429 -9.90337 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22.69640 22.70769 22.72005 22.74107 22.76585 22.78805 22.80220 31.53246 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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0.00465 0.02102 -0.01318 -0.10324 -0.08037 -0.00922 -0.07046 0.02932 0.04049 0.09265 0.07778 -0.00082 -0.00142 0.05128 0.00411 0.02652 -0.02017 -0.00757 0.00434 0.00235 0.01819 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.15940 0.83095 0.83305 0.72878 1.14146 0.89971 0.96680 0.34130 0.04213 0.14410 1.17427 0.81389 0.71340 0.73806 0.86719 0.86168 0.91292 0.06558 0.10921 0.18267 1.17429 0.81416 0.72239 0.64425 0.84612 0.87389 0.93625 0.02661 0.14508 0.19621 1.17428 0.81416 0.72176 0.64137 0.85999 0.90358 0.89763 0.06424 0.15776 0.18937 1.17442 0.81377 0.75532 0.42103 0.89008 0.77112 0.90931 -0.09930 0.16620 -0.23169 1.17442 0.81378 0.75498 0.42755 0.76179 0.90037 0.90863 0.19190 -0.09876 -0.21801 1.17438 0.81417 0.73085 0.63302 0.90308 0.92288 0.78831 0.17059 0.16841 0.05766 1.17436 0.81381 0.75408 0.46152 0.88626 0.80655 0.91091 -0.05044 0.15282 -0.26289 1.17436 0.81381 0.75340 0.46848 0.79252 0.89853 0.91113 0.18043 -0.07674 -0.26837 1.17439 0.81398 0.75247 0.55333 0.89082 0.79233 0.93267 0.10340 0.22548 0.22262 1.17439 0.81398 0.75319 0.54662 0.77792 0.90421 0.93264 0.24399 0.08285 0.21316 1.17439 0.81395 0.74914 0.57426 0.83922 0.85649 0.91117 0.19847 0.17043 0.12511 1.17439 0.81395 0.74848 0.57415 0.84000 0.85831 0.90963 0.19237 0.17942 0.12118 1.17439 0.81400 0.75281 0.56358 0.88482 0.78589 0.93762 0.09510 0.22319 0.19316 1.17439 0.81399 0.75245 0.56576 0.77293 0.89801 0.93731 0.24270 0.07874 0.19478 1.17441 0.81413 0.75479 0.52976 0.89141 0.78764 0.92443 0.10686 0.21227 0.04558 1.17441 0.81413 0.75471 0.53028 0.77276 0.90678 0.92420 0.22982 0.08985 0.04741 1.17440 0.81414 0.75251 0.54077 0.90165 0.79475 0.91346 0.15638 0.22717 -0.01808 1.17440 0.81414 0.75250 0.54068 0.77900 0.91726 0.91334 0.23584 0.14818 -0.01921 1.17431 0.81432 0.73514 0.67800 0.88284 0.85485 0.93260 0.17630 0.14042 0.21803 1.17429 0.81434 0.73268 0.69485 0.91764 0.83750 0.92053 0.21076 0.12310 0.20513 0.51775 0.29901 0.51340 0.28861 0.51084 0.22756 0.51521 0.25286 0.51315 0.29759 0.51137 0.30469 0.51602 0.28016 0.51723 0.24764 0.51699 0.24858 0.51648 0.27468 0.51641 0.27600 0.51681 0.24760 0.51679 0.24532 0.51621 0.25755 0.51611 0.25717 0.51627 0.25543 0.51622 0.25557 0.51384 0.26254 0.50868 0.30760 0.51343 0.26740 0.51340 0.27097 0.50837 0.30674 0.51478 0.23711 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 40 41 42 43 44 N C C C 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 H H H H H H H H -0.087669 -0.438870 -0.379259 -0.424126 0.429742 0.383361 -0.363348 0.353013 0.352444 -0.461497 -0.442929 -0.412622 -0.411872 -0.424570 -0.431076 -0.241291 -0.244370 -0.257155 -0.256127 -0.606811 -0.630824 0.183244 0.197991 0.261604 0.231938 0.189260 0.183931 0.203825 0.235128 0.234428 0.208836 0.207582 0.235591 0.237895 0.226243 0.226719 0.228294 0.228214 0.223611 0.183723 0.219177 0.215624 0.184887 0.248110 0.00000 3.92405305e-01 -4.53548070e-02 1.39454052e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9974 -0.1153 0.3545 1.0648 -120.8799 -122.6721 -114.0293 5.5455 -0.6977 -0.8157 -1.6861 -3.4784 5.1645 5.5455 -0.6977 -0.8157 -58.7888 48.3466 -9.5654 4.5214 -34.2561 -6.9100 -24.6367 10.4767 0.6269 -2.8050 -4769.6186 -2791.1543 -1142.4276 102.9248 19.5875 44.8766 -9.1136 33.3869 -2.5560 -1282.9192 -981.5409 -656.8362 3.9996 18.6098 35.8509 0 -829.5103966 7.708E-9 4.55E-6 -1.2535943,-2.5860691,3.8396633,4.1229651,-0.5187013,-0.6064399 C01 [X(C20H23N1)] 0.3924053 -0.0453548 0.1394541 @ 0.000013964 0.000008533 -0.000002995 -0.000003392 0.000000076 0.000005231 -0.000013499 0.000008589 -0.000003578 -0.000002086 0.000011828 0.000002070 -0.000004641 -0.000002694 -0.000003176 0.000012062 0.000004446 -0.000002479 0.000013288 -0.000015837 -0.000008731 -0.000001582 0.000002656 0.000000784 -0.000001438 0.000000309 -0.000001177 0.000008668 0.000004031 0.000001813 -0.000003073 -0.000005476 -0.000000084 -0.000000347 -0.000001478 0.000002920 0.000001169 0.000001728 0.000001827 0.000002202 0.000002878 -0.000001311 0.000002053 -0.000002236 -0.000000844 -0.000003049 0.000000468 -0.000001819 0.000005217 0.000002571 -0.000002151 -0.000000825 0.000003242 0.000001964 0.000002376 -0.000001192 0.000003274 -0.000005260 0.000012939 0.000003291 0.000002907 -0.000004932 0.000010250 -0.000004768 0.000002205 0.000000480 0.000004089 0.000000970 -0.000002388 -0.000001712 -0.000006079 -0.000002846 0.000001423 -0.000003839 0.000001497 0.000001120 -0.000007391 0.000001181 -0.000004080 -0.000001732 0.000001191 -0.000005478 -0.000000202 -0.000003053 -0.000001978 0.000000652 -0.000000136 0.000001257 0.000001046 0.000000149 0.000001346 0.000001626 -0.000001034 -0.000000173 -0.000000698 -0.000001047 -0.000001685 0.000002555 0.000000336 0.000001818 0.000001442 0.000000493 -0.000000840 0.000003343 -0.000000021 0.000001669 -0.000000099 -0.000000039 -0.000000880 0.000002905 -0.000000461 0.000002504 -0.000000173 -0.000000190 -0.000004022 -0.000005330 -0.000000179 -0.000004229 -0.000004800 0.000001312 -0.000000471 -0.000004497 0.000000286 -0.000000358 0.000000539 -0.000005171 -0.000009372 -0.000011453 0.000003860 0.000000107 -0.000001440 0.000000703 254.22069999999985 AuxInfo=1/0/N:20,21,18,19,16,17,4,14,15,10,11,3,12,13,7,8,9,5,6,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,17.3,18.3,19.3/rA:44NCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4;s5;s6;s5;s6;s8;s9s12;s8;s9;s10;s11;s14s16;s15s17;s1;s1;s2;s3;s3;s4;s4;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2157 CBGUSER 000010641 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H23N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 254.22069999999985 0 1 AuxInfo=1/0/N:20,21,18,19,16,17,4,14,15,10,11,3,12,13,7,8,9,5,6,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,17.3,18.3,19.3/rA:44NCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4;s5;s6;s5;s6;s8;s9s12;s8;s9;s10;s11;s14s16;s15s17;s1;s1;s2;s3;s3;s4;s4;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26974.inp" -scrdir="/scratch/" chk=000010641-Freq.chk nprocshared=12 mem=21GB #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 000010641 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 14 12 12 12 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 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 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 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 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| 0.000088 0.000020 0.067115 0.019337 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.449643e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1606.7582953692 256 596 256 75 75 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 44 44 44 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 0 0 0 0 0 254.22069999999985 AuxInfo=1/0/N:20,21,18,19,16,17,4,14,15,10,11,3,12,13,7,8,9,5,6,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,17.3,18.3,19.3/rA:44NCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4;s5;s6;s5;s6;s8;s9s12;s8;s9;s10;s11;s14s16;s15s17;s1;s1;s2;s3;s3;s4;s4;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.502323 0.000000 3.064990 1.565729 0.000000 2.536268 2.593249 1.543062 0.000000 5.484397 1.529368 2.553494 3.928517 0.000000 4.835043 1.530617 2.569908 3.118546 2.562610 0.000000 1.484018 3.974126 2.572519 1.544505 5.121602 4.518256 0.000000 5.682041 2.596663 3.221531 4.709293 1.432921 3.208798 5.683631 0.000000 4.878545 2.597017 3.233638 3.869071 3.210666 1.433546 4.993585 3.218688 0.000000 6.552906 2.534420 3.539498 4.785025 1.416617 3.663158 5.979614 2.451858 4.512253 0.000000 5.607786 2.538376 3.568749 3.616448 3.659983 1.416944 5.079099 4.505480 2.451874 4.448554 0.000000 5.188770 3.090601 3.395553 4.722411 2.566756 3.179168 5.532751 1.469204 2.564760 3.831327 4.557511 0.000000 4.823917 3.090476 3.398601 4.382507 3.180449 2.567573 5.238068 2.566048 1.469507 4.561862 3.831284 1.373947 0.000000 6.849172 3.881119 4.463305 5.992331 2.459781 4.573535 6.876215 1.427378 4.552333 2.798611 5.796583 2.469782 3.752799 0.000000 5.626908 3.882347 4.481673 4.790090 4.575273 2.460699 5.835017 4.551058 1.427728 5.805054 2.798583 3.750391 2.470118 5.803618 0.000000 7.596485 3.850147 4.712598 6.062171 2.473280 4.899440 7.135145 2.853327 5.534524 1.411998 5.745079 4.318073 5.315618 2.435648 6.816961 0.000000 6.296463 3.853975 4.745168 4.618899 4.896381 2.474206 5.937873 5.526660 2.853674 5.746762 1.412110 5.310059 4.317998 6.807067 2.435811 6.973437 0.000000 7.720794 4.379881 5.089053 6.577793 2.857000 5.273896 7.525862 2.476918 5.553314 2.440997 6.326454 3.782874 4.986559 1.406989 6.819745 1.414603 7.444220 0.000000 6.293483 4.382488 5.116199 5.121537 5.273441 2.858040 6.268239 5.548412 2.477371 6.332616 2.441004 4.982159 3.783022 6.814473 1.407147 7.450431 1.414659 7.666466 0.000000 1.476207 5.849654 4.334379 3.835450 6.703586 6.291222 2.450342 6.807717 6.286733 7.693976 7.076629 6.309138 6.070575 7.837197 7.013390 8.630219 7.754187 8.686995 7.712956 0.000000 1.476532 4.861264 3.723960 3.067813 5.970375 4.718683 2.472666 6.094977 4.503495 7.181378 5.335539 5.341664 4.615789 7.370187 4.894001 8.293121 5.702475 8.371546 5.485588 2.445076 0.000000 5.035662 1.109334 2.155898 2.735772 2.129894 2.129658 4.198352 3.463677 3.463514 2.534602 2.537436 4.157868 4.157722 4.586403 4.586910 3.945387 3.948168 4.790183 4.791814 6.348481 5.458282 0.000000 3.448483 2.178516 1.108807 2.176603 2.677919 3.503988 2.835794 3.373855 4.214697 3.325269 4.472030 3.846132 4.183412 4.361314 5.527632 4.349153 5.736716 4.782890 6.179454 4.455370 4.430479 2.509068 0.000000 2.668690 2.213203 1.102960 2.170598 2.884013 2.838388 2.759330 3.039372 2.979580 4.085754 4.037634 2.786689 2.756426 4.282764 4.209174 5.090368 5.027810 5.166661 5.092411 3.912657 3.232215 3.086824 1.772151 0.000000 2.840418 2.796260 2.185770 1.106554 4.264326 2.731013 2.187722 4.982824 3.365239 5.247164 2.997930 4.789949 4.143017 6.361990 4.019199 6.574203 3.758761 7.051338 4.202975 4.243586 2.798807 3.000511 3.094434 2.577359 0.000000 3.461471 2.863553 2.186146 1.110257 4.191211 3.534510 2.158237 5.222451 4.567935 4.755748 3.728773 5.485481 5.228559 6.434850 5.466889 6.074931 4.818875 6.807630 5.586763 4.599580 4.045340 2.551836 2.497691 3.089496 1.770355 0.000000 2.160484 4.773124 3.528776 2.183240 6.045824 5.159661 1.123654 6.703156 5.691275 6.847606 5.459820 6.538180 6.112425 7.931825 6.352674 8.064563 6.181965 8.545824 6.586829 2.803876 2.753116 4.834779 3.827296 3.803018 2.517914 2.448184 0.000000 2.098511 4.280949 2.812628 2.172894 5.216264 5.131572 1.108300 5.795924 5.694097 5.893600 5.776467 5.834668 5.788933 6.836837 6.684931 6.938480 6.778934 7.354961 7.178645 2.572134 3.400005 4.424170 2.623075 3.086986 3.093440 2.482012 1.792241 0.000000 6.749047 2.704496 3.722291 4.691938 2.167949 3.847780 5.950238 3.442185 4.955490 1.097028 4.328165 4.725435 5.268831 3.895513 6.171358 2.172145 5.675080 3.433004 6.482988 7.901779 7.396071 2.230500 3.482567 4.502235 5.168401 4.412212 6.691215 5.844749 0.000000 5.955951 2.709344 3.752434 3.658357 3.843549 2.168064 5.165475 4.948182 3.442315 4.324582 1.097003 5.264875 4.725663 6.161217 3.895444 5.669021 2.171875 6.473454 3.432760 7.381984 5.860033 2.234885 4.482374 4.468674 3.216825 3.436990 5.455053 5.749028 3.937040 0.000000 5.621244 4.130849 4.231674 5.559007 3.482272 4.258901 6.166464 2.170529 3.501137 4.616003 5.632742 1.099564 2.104839 2.617670 4.522976 4.846099 6.310208 4.021394 5.842657 6.565020 5.797457 5.194228 4.551442 3.469475 5.674880 6.382534 7.207070 6.399655 5.590077 6.361774 0.000000 5.036341 4.130660 4.235896 5.061680 4.259812 3.484105 5.710415 3.502284 2.171748 5.636683 4.618293 2.105211 1.099598 4.525406 2.619999 6.315587 4.849209 5.847059 4.024470 6.169353 4.612533 5.193959 5.033736 3.428095 4.726596 6.003190 6.538322 6.328448 6.365322 5.592512 2.345105 0.000000 7.262509 4.764134 5.204565 6.728289 3.448875 5.297977 7.488788 2.176675 5.006539 3.895652 6.573108 2.641749 3.957700 1.097087 6.151635 3.429948 7.464156 2.169900 7.284764 8.160514 7.722734 5.568880 5.141614 4.822243 7.055781 7.282827 8.571539 7.466997 4.992583 7.050614 2.331432 4.501039 0.000000 6.008459 4.764739 5.219621 5.579823 5.300118 3.449688 6.452431 5.006185 2.176826 6.582462 3.895621 3.955610 2.641782 6.153225 1.097115 7.475790 3.430133 7.292079 2.170149 7.294948 5.152886 5.569004 6.241742 4.748713 4.826542 6.361968 6.990983 7.312216 7.061267 4.992524 4.498668 2.333257 6.314816 0.000000 8.470407 4.710906 5.570346 6.825817 3.460411 5.789199 7.893839 3.948937 6.532844 2.179089 6.488087 5.413387 6.393626 3.432790 7.784872 1.095666 7.730656 2.184057 8.319173 9.464699 9.229393 4.602550 5.108830 6.050595 7.383185 6.695716 8.774446 7.615948 2.500999 6.266899 5.920154 7.402797 4.340680 8.484046 0.000000 7.076820 4.715043 5.606254 5.299072 5.784572 3.461127 6.598718 6.522943 3.949256 6.487419 2.179110 6.387035 5.413153 7.771664 3.433051 7.727354 1.095652 8.309085 2.184263 8.508956 6.450012 4.605741 6.556247 5.990032 4.419129 5.329736 6.692292 7.446341 6.271397 2.500461 7.396273 5.923566 8.468864 4.341026 8.394293 0.000000 8.668755 5.474336 6.132877 7.630184 3.952430 6.348646 8.516770 3.465917 6.560680 3.438190 7.389737 4.643953 5.901255 2.175089 7.788556 2.184235 8.477121 1.095499 8.661570 9.557200 9.354821 5.860674 5.759303 6.164898 8.130675 7.853242 9.552776 8.284241 4.343171 7.529519 4.690250 6.680442 2.500349 8.193136 2.523812 9.332478 0.000000 7.072880 5.477002 6.161273 6.068148 6.348100 3.953505 7.123806 6.555355 3.466430 7.396358 3.438240 5.896502 4.644099 7.782643 2.175307 8.483945 2.184278 8.661491 1.095536 8.442681 6.106137 5.862414 7.238793 6.086885 5.083897 6.532188 7.350098 8.087814 7.539897 4.342889 6.675484 4.693581 8.184789 2.500760 9.343729 2.524080 9.629202 0.000000 2.121410 5.934370 4.370705 4.053537 6.635344 6.624671 2.677592 6.763133 6.742909 7.482048 7.478615 6.450793 6.438392 7.661168 7.633568 8.319863 8.311301 8.392592 8.371049 1.104934 3.398420 6.374129 4.211088 4.046305 4.704200 4.684830 3.159930 2.316670 7.681229 7.686835 6.667821 6.647502 8.005067 7.971982 9.085583 9.081915 9.204567 9.180051 0.000000 2.180718 6.568605 5.083776 4.284357 7.559708 6.934612 2.796787 7.778612 7.001777 8.514242 7.548074 7.294707 6.947316 8.859364 7.606628 9.522653 8.141714 9.672483 8.155943 1.121305 2.796702 6.950253 5.238106 4.800520 4.595240 4.903511 2.687867 2.981172 8.616411 7.787762 7.608932 7.032321 9.227019 7.913234 10.322016 8.791654 10.567915 8.816144 1.799899 0.000000 2.121830 6.397573 4.938227 4.639069 7.135169 6.727293 3.405315 7.024282 6.491796 8.215869 7.607087 6.340534 6.089968 7.994239 7.141256 9.069160 8.190761 8.960457 7.963960 1.105109 2.670579 7.032746 5.115040 4.297926 4.932593 5.514719 3.812552 3.585263 8.545197 8.038884 6.432591 6.005397 8.172933 7.258219 9.959940 9.002845 9.783096 8.632989 1.788370 1.799176 0.000000 2.116869 5.560036 4.450563 4.052985 6.504135 5.351366 3.418538 6.393920 4.863032 7.784731 6.082829 5.445101 4.718404 7.591098 5.157297 8.795235 6.349544 8.704286 5.908340 2.639152 1.104822 6.285374 5.119396 3.735136 3.800244 5.080237 3.760544 4.206716 8.122305 6.721197 5.710125 4.472298 7.791003 5.185782 9.779629 7.150095 9.633322 6.440998 3.638242 3.073327 2.383921 0.000000 2.175828 5.576145 4.488402 3.498433 6.819358 5.352913 2.788907 7.076425 5.252278 7.972442 5.719596 6.373734 5.567160 8.387244 5.463203 9.156730 5.953758 9.337399 5.816401 2.814697 1.121210 6.019664 5.185565 4.184973 3.104987 4.287843 2.595976 3.761683 8.068732 6.156442 6.881566 5.560463 8.788793 5.755492 10.052396 6.547247 10.344607 6.324267 3.829545 2.705833 3.151343 1.801380 0.000000 2.130274 4.127232 3.271013 2.739374 5.288903 3.747253 2.751183 5.446588 3.481815 6.549395 4.335735 4.673792 3.786317 6.793254 3.814504 7.704628 4.643304 7.807240 4.393438 3.400189 1.103278 4.766155 4.179483 2.817118 2.183609 3.745938 3.132668 3.760188 6.772371 4.960048 5.257296 3.850367 7.186827 4.151701 8.661243 5.436998 8.823494 5.053841 4.227860 3.831970 3.645246 1.782672 1.800414 0.000000 C20H23N 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 0 0 0 0 0 254.22069999999985 AuxInfo=1/0/N:20,21,18,19,16,17,4,14,15,10,11,3,12,13,7,8,9,5,6,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,17.3,18.3,19.3/rA:44NCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4;s5;s6;s5;s6;s8;s9s12;s8;s9;s10;s11;s14s16;s15s17;s1;s1;s2;s3;s3;s4;s4;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3592144 0.2369633 0.1826640 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= 14878 NPrTT= 75201 LenC2= 13427 LenP2D= 42804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.20D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 249 249 250 250 250 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -829.182227681702 -829.304362987857 -0.122135306155 -829.504449255438 -0.200086267582 -829.505369731709 -0.000920476270 -829.510073292490 -0.004703560781 -829.510241926458 -0.000168633968 -829.510281856653 -0.000039930195 -829.510286671467 -0.000004814814 -829.510372063365 -0.000085391898 -829.510372524957 -0.000000461592 -829.510372471674 0.000000053284 -829.510372771603 -0.000000299930 -829.510372779719 -0.000000008115 -829.510372780314 -0.000000000596 -829.510372780439 -0.000000000124 -829.510372780413 0.000000000026 -829.510372780 16 8.250196466660e+02 -5.138671445929e+03 1.877383131114e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549797306. IVT= 220282 IEndB= 220282 NGot= 2818572288 MDV= 2277262151 LenX= 2277262151 LenY= 2277196174 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= 32896 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 2818571588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549589880. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 4.33D+02 1.39D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 8.34D+01 1.45D+00. 132 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 3.24D-01 4.77D-02. 132 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 1.35D-04 8.75D-04. 70 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 2.07D-08 1.18D-05. 4 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 2.06D-12 9.27D-08. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 1.62D-15 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 605 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.113 -64.639 235.708 -7.037 -5.127 210.804 390.372 -168.685 443.314 -21.571 -17.644 456.350 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4065.600S 2017-04-17T00:59:49.000+02:00 -13.97971 -9.91342 -9.91211 -9.91200 -9.91126 -9.90955 -9.90629 -9.90429 -9.90337 -9.90312 -9.90308 -9.90301 -9.90274 -9.90267 -9.90187 -9.90154 -9.90093 -9.90003 -9.89973 -9.88222 -9.87747 -0.82556 -0.79060 -0.77241 -0.72665 -0.72029 -0.68452 -0.68370 -0.67076 -0.64851 -0.62733 -0.62544 -0.58390 -0.57130 -0.54680 -0.54263 -0.53467 -0.50587 -0.49698 -0.48962 -0.45053 -0.43595 -0.42863 -0.42199 -0.41240 -0.40588 -0.40226 -0.39529 -0.38650 -0.38134 -0.37435 -0.37096 -0.36342 -0.35957 -0.34298 -0.33717 -0.33448 -0.33184 -0.32427 -0.31763 -0.31397 -0.31046 -0.30819 -0.29742 -0.29254 -0.28781 -0.28225 -0.28030 -0.26990 -0.26009 -0.23143 -0.21882 -0.21397 -0.18359 -0.15096 -0.07306 -0.03774 -0.02726 -0.02529 0.02838 0.07995 0.09211 0.09513 0.09784 0.10551 0.10578 0.11096 0.11472 0.11645 0.12133 0.12664 0.13279 0.13671 0.13859 0.13937 0.14034 0.14474 0.14946 0.16050 0.17063 0.17238 0.17359 0.18376 0.18843 0.19198 0.19391 0.19505 0.19923 0.20561 0.21313 0.21680 0.21953 0.23002 0.23763 0.23855 0.24444 0.25250 0.25502 0.26056 0.26138 0.27329 0.27611 0.27953 0.28528 0.29063 0.30044 0.31204 0.31646 0.32117 0.32863 0.33356 0.33742 0.33905 0.34862 0.35102 0.35409 0.36089 0.36714 0.37138 0.37362 0.37602 0.37626 0.37883 0.38153 0.38588 0.39036 0.39688 0.40035 0.40595 0.40784 0.42115 0.42308 0.42620 0.43722 0.43868 0.44378 0.45243 0.45661 0.47505 0.47732 0.48243 0.50061 0.50117 0.50519 0.53114 0.53595 0.54638 0.55378 0.56121 0.57744 0.58494 0.59464 0.60367 0.61313 0.62524 0.62604 0.64028 0.64801 0.66562 0.67350 0.68064 0.70780 0.71747 0.72756 0.73451 0.74219 0.77925 0.80832 0.81253 0.84023 0.85706 0.85913 0.90462 0.92334 0.92734 0.93681 0.94038 0.94186 0.95119 0.95968 0.96716 0.99453 1.00916 1.01205 1.01998 1.02491 1.03035 1.04324 1.06981 1.07563 1.08839 1.10468 1.12363 1.13629 1.14116 1.15345 1.15928 1.16906 1.19549 1.19905 1.21559 1.23432 1.24682 1.26618 1.29186 1.29824 1.31074 1.32523 1.36971 1.39888 1.44345 1.45297 1.49191 1.51583 1.55117 22.29429 22.42904 22.50804 22.52833 22.57176 22.57928 22.58168 22.58849 22.59372 22.60687 22.65377 22.68646 22.69167 22.69640 22.70769 22.72005 22.74107 22.76585 22.78805 22.80220 31.53246 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 40 41 42 43 44 N C C C 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 H H H H H H H H -0.087687 -0.438897 -0.379214 -0.424242 0.429814 0.383371 -0.363166 0.353067 0.352339 -0.461494 -0.442876 -0.412612 -0.411868 -0.424558 -0.431066 -0.241320 -0.244372 -0.257164 -0.256101 -0.606818 -0.630884 0.183252 0.197985 0.261584 0.231956 0.189254 0.183892 0.203802 0.235112 0.234417 0.208821 0.207567 0.235577 0.237904 0.226244 0.226717 0.228288 0.228207 0.223606 0.183709 0.219175 0.215639 0.184901 0.248141 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N C C C C C C C C C C C C C C C C C C C C -0.087687 -0.255645 0.080355 -0.003033 0.429814 0.383371 0.024528 0.353067 0.352339 -0.226383 -0.208458 -0.203791 -0.204301 -0.188981 -0.193163 -0.015076 -0.017655 -0.028876 -0.027894 0.019672 0.017796 0.00000 -3.88520687e-01 -3.46366965e-02 -1.52768086e-01 2.32113394e+02 -6.46391172e+01 2.35707593e+02 -7.03659509e+00 -5.12658930e+00 2.10803599e+02 -4.6051 -3.7829 -0.0006 -0.0005 -0.0002 5.1175 13.9094 31.6224 46.6149 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8553 31.5477 46.6101 50.4151 70.2749 100.6657 108.9788 154.7519 193.7276 205.4967 215.9193 234.5677 254.1668 279.0578 286.6716 304.9583 323.6596 333.4710 344.2520 389.4203 394.2764 422.2130 461.6006 474.6084 519.7820 521.0875 535.7927 587.7447 589.1348 614.4171 641.3573 693.4660 707.7345 727.5934 735.2309 750.4173 766.5929 769.5542 787.6303 809.8958 823.4337 844.0874 868.6171 883.0234 890.9734 906.4687 949.0277 951.7029 955.7074 978.5644 985.1133 988.5674 1011.9980 1033.8273 1037.3076 1046.7335 1054.9942 1064.2622 1087.4168 1093.4756 1106.4258 1111.3442 1134.3306 1137.7034 1162.1336 1173.1684 1174.0378 1193.8970 1207.0404 1214.0240 1221.1669 1237.6661 1246.9406 1256.4870 1264.4819 1284.7182 1293.7586 1302.2978 1322.3392 1347.2239 1356.8137 1366.1831 1384.2951 1386.3714 1415.9094 1417.2079 1423.6538 1438.9018 1452.8129 1456.4578 1460.6379 1471.1965 1473.8232 1475.3408 1482.5569 1484.8603 1489.7432 1490.6824 1568.8578 1576.2638 1603.6463 1605.3379 1634.0104 2816.9237 2836.8300 2853.7170 2970.2026 2972.9778 2985.5803 2998.6331 3014.0882 3025.9750 3036.5113 3073.8073 3078.2867 3081.0970 3083.0828 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