Gaussian 09 GINC-KIMIK2159 CBGUSER 000005574 EM64L-G09RevD.01 14-Apr-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 276.27099999999984 0 1 AuxInfo=1/0/N:7,14,15,18,19,20,21,12,13,16,17,6,5,4,8,9,10,11,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3/rA:43SNNCCCCC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s4;s2;s2;s1s8;s1s9;s8;s9;s3;s3;s10;s11;s12;s13;s16s18;s17s19;s4;s5;s5;s6;s6;s7;s7;s7;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23070.inp" -scrdir="/scratch/" chk=000005574.chk nprocshared=12 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 000005574 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 32 14 14 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 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 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 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 10 11 5 8 9 6 14 15 5 6 7 22 23 24 25 26 27 28 29 10 12 11 13 16 17 18 30 19 31 32 33 34 35 36 37 20 38 21 39 20 40 21 41 42 43 1.7816 1.7817 1.4687 1.4179 1.4179 1.459 1.4636 1.4637 1.5389 1.5408 1.5329 1.0912 1.097 1.0909 1.0985 1.0981 1.0945 1.0945 1.0956 1.409 1.4121 1.4089 1.4122 1.4064 1.4063 1.3976 1.0849 1.3975 1.0863 1.097 1.0939 1.0962 1.0957 1.0958 1.096 1.3909 1.0882 1.391 1.0881 1.3865 1.0862 1.3866 1.0861 1.0856 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 8 6 6 14 5 5 5 6 6 7 2 2 2 4 4 23 3 3 3 4 4 25 4 4 4 27 27 28 2 2 10 2 2 11 1 1 8 1 1 9 8 8 18 9 9 19 3 3 3 32 32 33 3 3 3 35 35 36 10 10 20 11 11 21 12 12 20 13 13 21 16 16 18 17 17 19 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 8 9 9 14 15 15 6 7 22 7 22 22 4 23 24 23 24 24 4 25 26 25 26 26 27 28 29 28 29 29 10 12 12 11 13 13 8 16 16 9 17 17 18 30 30 19 31 31 32 33 34 33 34 34 35 36 37 36 37 37 20 38 38 21 39 39 20 40 40 21 41 41 18 42 42 19 43 43 101.8189 117.4105 117.4156 125.0953 110.5893 110.5843 110.3264 113.5857 111.2439 107.1498 109.8607 108.2656 106.4009 111.8816 110.6688 114.6518 111.3638 104.21 103.6536 112.0367 110.7741 109.6084 109.2554 108.318 106.6741 111.6359 112.1271 110.9823 106.1901 107.8215 107.8349 121.0149 121.9805 116.9833 121.0188 121.9785 116.9815 122.4265 116.7656 120.7872 122.4218 116.7634 120.7939 121.9851 123.0308 114.8733 121.9852 121.9765 116.0288 110.2709 112.1761 112.5334 104.6486 107.4973 109.3202 110.589 110.6175 112.1611 106.4997 108.377 108.3953 120.7343 120.8343 118.4314 120.7365 120.8354 118.4282 119.9844 119.9591 120.0503 119.9874 119.9269 120.0852 119.5138 120.2026 120.2823 119.5041 120.2131 120.2823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 8 8 8 9 9 9 5 5 9 9 5 5 8 8 14 14 14 15 15 15 6 6 6 15 15 15 6 6 6 14 14 14 6 6 6 7 7 7 22 22 22 5 5 5 7 7 7 22 22 22 5 5 5 6 6 6 22 22 22 2 2 12 12 2 2 10 10 2 2 13 13 2 2 11 11 1 1 8 8 1 1 9 9 8 8 30 30 9 9 31 31 10 10 38 38 11 11 39 39 12 12 40 40 13 13 41 41 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 10 11 11 5 5 5 5 5 5 8 8 8 8 9 9 9 9 6 6 6 6 6 6 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 8 16 9 17 4 23 24 4 23 24 10 12 10 12 11 13 11 13 4 25 26 4 25 26 32 33 34 32 33 34 35 36 37 35 36 37 2 23 24 2 23 24 2 23 24 3 25 26 3 25 26 3 25 26 27 28 29 27 28 29 27 28 29 1 16 1 16 18 30 18 30 1 17 1 17 19 31 19 31 20 38 20 38 21 39 21 39 20 40 20 40 21 41 21 41 18 42 18 42 19 43 19 43 16 42 16 42 17 43 17 43 18.5484 -163.0969 -18.5653 163.0884 -117.4769 117.697 0.9072 65.5812 -59.2449 -176.0347 162.3079 -19.4227 -21.0102 157.2592 -162.3266 19.401 20.9917 -157.2807 -61.0528 61.2272 178.6733 176.4363 -61.2838 56.1623 -170.5932 73.1967 -50.5774 -47.9318 -164.1419 72.0841 -59.054 -176.7953 62.0536 178.2816 60.5403 -60.6108 -177.0705 -52.631 58.5013 58.3565 -177.2041 -66.0718 -57.5566 66.8829 178.0152 175.1505 52.0092 -63.8272 -59.5342 177.3244 61.4881 56.2743 -66.8671 177.2965 -58.3073 -177.3256 62.0076 175.0469 56.0285 -64.6382 58.0657 -60.9527 178.3806 -2.0572 179.6529 179.5901 1.3001 -179.4095 -3.4361 -1.0739 174.8996 2.0919 -179.6269 -179.5525 -1.2713 179.3914 0.5539 1.0528 -177.7847 -179.1458 0.9255 -0.7624 179.3089 179.114 -0.9079 0.739 -179.2829 0.2819 179.3793 -175.9977 3.0997 -0.2745 179.9878 178.6281 -1.1096 -0.0753 -179.6741 179.8551 0.2562 0.084 179.8359 -179.8946 -0.1427 0.3132 179.9117 -178.7834 0.8151 -0.3138 179.9344 179.4234 -0.3283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 258 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 43 43 43 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= 15225 NPrTT= 75972 LenC2= 13501 LenP2D= 42499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.37D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00301 0.00306 0.00398 0.00824 0.00851 0.00876 0.01097 0.01327 0.01713 0.01732 0.01781 0.01912 0.01931 0.02028 0.02054 0.02081 0.02085 0.02101 0.02110 0.02172 0.02190 0.02199 0.02209 0.02233 0.02240 0.02282 0.02539 0.03725 0.04227 0.04496 0.04681 0.05164 0.05401 0.05479 0.05523 0.05694 0.07056 0.07087 0.07465 0.07521 0.09613 0.09740 0.12676 0.12984 0.14529 0.15638 0.15982 0.15997 0.15998 0.15998 0.15999 0.16000 0.16000 0.16000 0.16002 0.16016 0.16032 0.16051 0.16063 0.16130 0.16228 0.16343 0.17414 0.18122 0.19043 0.21892 0.21975 0.22059 0.22131 0.22560 0.22785 0.23406 0.23694 0.24286 0.24526 0.25469 0.25701 0.26814 0.28480 0.29173 0.29658 0.31727 0.33844 0.33927 0.33958 0.34014 0.34107 0.34140 0.34156 0.34175 0.34220 0.34309 0.34403 0.34428 0.34821 0.34937 0.35026 0.35039 0.35251 0.35263 0.35323 0.35326 0.35397 0.35538 0.36401 0.36576 0.36971 0.37989 0.39366 0.41179 0.41291 0.41463 0.43234 0.43304 0.44442 0.45474 0.45648 0.46126 0.46386 0.47278 0.47569 0.49523 RFO step: Lambda=-3.92246135D-08. 1 2 3 0.00149200 0.00000147 0.00000000 0.00000109 0.00000062 0.00000062 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 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 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 3.47122 3.47256 2.79950 2.70142 2.69926 2.79677 2.78977 2.79051 2.93568 2.92939 2.91385 2.09198 2.10320 2.08564 2.12752 2.09609 2.08693 2.08469 2.09368 2.68930 2.68745 2.68874 2.68754 2.66134 2.66138 2.66811 2.06769 2.66749 2.06757 2.08709 2.08469 2.11874 2.08752 2.08791 2.11804 2.67268 2.06972 2.67288 2.06970 2.66889 2.07027 2.66934 2.07040 2.06859 2.06867 1.69630 2.08890 2.07824 2.08607 1.97818 1.95588 1.95235 1.89042 1.94400 1.88619 1.95158 1.89774 1.89236 1.97181 1.94514 1.87164 1.92443 1.87831 1.86744 1.98722 1.94004 1.87385 1.90187 1.89272 1.86337 1.93863 1.92115 1.93165 1.90663 1.88647 1.87790 2.09931 2.12695 2.05675 2.10059 2.12497 2.05751 2.07459 2.08958 2.11769 2.07283 2.09090 2.11779 2.10935 2.09253 2.08116 2.10880 2.09186 2.08250 1.90893 1.93021 1.97303 1.87815 1.88527 1.88537 1.91495 1.91338 1.98149 1.88474 1.88487 1.88173 2.09692 2.08317 2.10296 2.09637 2.08335 2.10331 2.10352 2.08250 2.09697 2.10391 2.08250 2.09670 2.08108 2.09553 2.10654 2.08131 2.09548 2.10639 0.64112 -2.55494 -0.65273 2.55014 -2.32968 1.77534 -0.26303 1.07362 -1.10454 3.14027 2.70796 -0.45459 -0.69653 2.42412 -2.71948 0.43793 0.68340 -2.44238 -1.18193 0.97396 3.00598 2.87124 -1.25606 0.77595 3.12984 1.06442 -1.05211 -0.92149 -2.98691 1.17975 -0.99027 -3.05730 1.12040 3.04922 0.98218 -1.12331 -3.00932 -0.81993 1.21111 1.12070 -2.97310 -0.94206 -0.95621 1.23318 -3.01897 3.10750 0.93103 -1.09107 -1.02711 3.07961 1.05751 1.06179 -1.11468 -3.13678 -1.06700 3.10222 1.02860 3.09828 0.98432 -1.08930 1.00622 -1.10774 3.10182 -0.07259 3.12439 3.08913 0.00292 3.12467 -0.03604 -0.03738 3.08510 0.09585 -3.10800 -3.06096 0.01837 3.13927 0.00544 0.01312 -3.12071 -3.05308 0.07095 0.03266 -3.12649 3.04119 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-0.00010 -0.00006 -0.00001 0.00002 0.00002 -0.00005 0.00012 0.00005 0.00003 0.00002 -0.00003 -0.00003 -0.00007 0.00000 -0.00003 0.00004 0.00001 0.00002 -0.00002 -0.00002 0.00014 0.00014 -0.00007 -0.00013 -0.00002 0.00006 -0.00001 0.00000 0.00003 0.00008 -0.00004 0.00000 -0.00005 0.00001 -0.00010 -0.00004 -0.00004 -0.00001 0.00001 -0.00004 0.00000 -0.00007 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00003 -0.00001 -0.00004 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00008 -0.00006 0.00009 0.00001 0.00004 0.00012 -0.00005 -0.00014 -0.00002 0.00005 -0.00006 -0.00001 0.00003 -0.00010 0.00008 0.00007 -0.00011 0.00001 0.00001 0.00011 -0.00006 0.00005 0.00013 -0.00021 -0.00002 0.00008 -0.00010 0.00012 0.00011 -0.00005 -0.00005 0.00007 -0.00007 -0.00001 0.00001 -0.00006 0.00005 0.00004 -0.00006 0.00002 0.00002 0.00002 -0.00004 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00002 -0.00003 -0.00003 0.00003 0.00002 0.00002 -0.00001 -0.00002 -0.00003 0.00005 -0.00002 -0.00002 0.00004 0.00001 -0.00010 0.00010 0.00000 -0.00006 0.00006 -0.00001 -0.00003 0.00004 0.00000 -0.00003 0.00003 -0.00023 -0.00024 0.00026 0.00025 -0.00002 0.00018 0.00008 -0.00014 0.00005 -0.00005 0.00013 0.00020 0.00023 0.00031 -0.00010 -0.00014 -0.00021 -0.00025 -0.00128 -0.00121 -0.00114 -0.00131 -0.00124 -0.00117 0.00007 0.00001 0.00005 0.00014 0.00009 0.00013 0.00006 0.00007 0.00008 0.00006 0.00008 0.00009 -0.00074 -0.00088 -0.00080 -0.00067 -0.00081 -0.00073 -0.00077 -0.00091 -0.00083 -0.00081 -0.00082 -0.00091 -0.00072 -0.00073 -0.00082 -0.00076 -0.00077 -0.00086 -0.00117 -0.00121 -0.00122 -0.00120 -0.00124 -0.00125 -0.00112 -0.00116 -0.00117 0.00001 0.00002 -0.00006 -0.00006 -0.00008 0.00003 0.00000 0.00010 -0.00006 -0.00005 -0.00002 -0.00001 0.00011 0.00004 0.00006 0.00000 0.00006 0.00002 0.00005 0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00007 0.00003 -0.00004 -0.00008 -0.00009 -0.00006 -0.00003 0.00000 0.00001 -0.00008 0.00005 -0.00004 0.00000 0.00004 -0.00002 0.00002 -0.00007 0.00002 -0.00003 0.00006 0.00006 0.00001 0.00003 -0.00002 3.47136 3.47270 2.79944 2.70129 2.69924 2.79683 2.78977 2.79051 2.93571 2.92946 2.91380 2.09198 2.10315 2.08565 2.12742 2.09605 2.08689 2.08468 2.09369 2.68926 2.68746 2.68867 2.68753 2.66134 2.66140 2.66810 2.06770 2.66748 2.06758 2.08707 2.08467 2.11874 2.08749 2.08790 2.11800 2.67268 2.06971 2.67286 2.06968 2.66886 2.07027 2.66932 2.07039 2.06858 2.06866 1.69633 2.08889 2.07820 2.08615 1.97812 1.95597 1.95236 1.89046 1.94412 1.88615 1.95144 1.89772 1.89241 1.97175 1.94512 1.87167 1.92433 1.87840 1.86751 1.98710 1.94004 1.87386 1.90198 1.89266 1.86342 1.93876 1.92094 1.93163 1.90670 1.88637 1.87802 2.09942 2.12689 2.05669 2.10066 2.12491 2.05751 2.07461 2.08951 2.11775 2.07287 2.09083 2.11781 2.10937 2.09254 2.08112 2.10880 2.09188 2.08248 1.90895 1.93020 1.97301 1.87818 1.88525 1.88535 1.91492 1.91335 1.98152 1.88476 1.88489 1.88172 2.09690 2.08314 2.10301 2.09635 2.08333 2.10336 2.10352 2.08240 2.09707 2.10391 2.08244 2.09676 2.08107 2.09549 2.10659 2.08132 2.09545 2.10642 0.64089 -2.55517 -0.65247 2.55038 -2.32969 1.77552 -0.26295 1.07348 -1.10449 3.14023 2.70808 -0.45438 -0.69629 2.42443 -2.71957 0.43780 0.68319 -2.44263 -1.18320 0.97275 3.00483 2.86993 -1.25730 0.77478 3.12991 1.06443 -1.05205 -0.92135 -2.98682 1.17988 -0.99021 -3.05723 1.12048 3.04928 0.98226 -1.12322 -3.01006 -0.82082 1.21031 1.12004 -2.97391 -0.94279 -0.95698 1.23226 -3.01980 3.10669 0.93021 -1.09198 -1.02783 3.07888 1.05669 1.06103 -1.11545 -3.13763 -1.06817 3.10101 1.02738 3.09708 0.98308 -1.09055 1.00510 -1.10890 3.10065 -0.07258 3.12440 3.08907 0.00286 3.12460 -0.03601 -0.03738 3.08520 0.09579 -3.10805 -3.06098 0.01837 3.13938 0.00548 0.01319 -3.12071 -3.05303 0.07097 0.03271 -3.12648 3.04118 -0.08205 -0.03754 3.12242 0.03671 -3.12624 -3.08599 0.03424 -0.02575 3.12941 3.10819 -0.01984 -0.03369 3.11690 3.12570 -0.00690 0.02461 -3.11827 -3.13556 0.00474 -0.00057 3.13197 -3.12063 0.01191 0.00662 -3.13367 3.13454 -0.00576 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000009 0.008541 0.001492 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.274209e-08 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 R40 R41 R42 R43 R44 R45 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 10 11 5 8 9 6 14 15 5 6 7 22 23 24 25 26 27 28 29 10 12 11 13 16 17 18 30 19 31 32 33 34 35 36 37 20 38 21 39 20 40 21 41 42 43 1.8369 1.8376 1.4814 1.4295 1.4284 1.48 1.4763 1.4767 1.5535 1.5502 1.5419 1.107 1.113 1.1037 1.1258 1.1092 1.1044 1.1032 1.1079 1.4231 1.4221 1.4228 1.4222 1.4083 1.4083 1.4119 1.0942 1.4116 1.0941 1.1044 1.1032 1.1212 1.1047 1.1049 1.1208 1.4143 1.0953 1.4144 1.0952 1.4123 1.0955 1.4126 1.0956 1.0947 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 8 6 6 14 5 5 5 6 6 7 2 2 2 4 4 23 3 3 3 4 4 25 4 4 4 27 27 28 2 2 10 2 2 11 1 1 8 1 1 9 8 8 18 9 9 19 3 3 3 32 32 33 3 3 3 35 35 36 10 10 20 11 11 21 12 12 20 13 13 21 16 16 18 17 17 19 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 8 9 9 14 15 15 6 7 22 7 22 22 4 23 24 23 24 24 4 25 26 25 26 26 27 28 29 28 29 29 10 12 12 11 13 13 8 16 16 9 17 17 18 30 30 19 31 31 32 33 34 33 34 34 35 36 37 36 37 37 20 38 38 21 39 39 20 40 40 21 41 41 18 42 42 19 43 43 97.1911 119.6853 119.0742 119.5233 113.3412 112.0637 111.8616 108.3131 111.3827 108.0709 111.8173 108.7326 108.4241 112.9762 111.4482 107.2372 110.2619 107.6194 106.9963 113.8591 111.1558 107.3639 108.9689 108.4447 106.7635 111.0754 110.0735 110.6751 109.2416 108.0868 107.5957 120.2816 121.8651 117.8429 120.3551 121.7521 117.8869 118.8655 119.7239 121.3349 118.7643 119.7995 121.3404 120.8566 119.8929 119.2416 120.8255 119.8547 119.3183 109.3734 110.5927 113.0464 107.6098 108.0179 108.0235 109.7187 109.6284 113.5308 107.9877 107.9952 107.815 120.1449 119.3568 120.4906 120.1132 119.3674 120.5109 120.5225 119.3187 120.1475 120.5449 119.3185 120.132 119.2371 120.0648 120.696 119.2505 120.0621 120.6874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 10 10 8 8 8 9 9 9 5 5 9 9 5 5 8 8 14 14 14 15 15 15 6 6 6 15 15 15 6 6 6 14 14 14 6 6 6 7 7 7 22 22 22 5 5 5 7 7 7 22 22 22 5 5 5 6 6 6 22 22 22 2 2 12 12 2 2 10 10 2 2 13 13 2 2 11 11 1 1 8 8 1 1 9 9 8 8 30 30 9 9 31 31 10 10 38 38 11 11 39 39 12 12 40 40 13 13 41 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 10 10 11 11 5 5 5 5 5 5 8 8 8 8 9 9 9 9 6 6 6 6 6 6 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 8 16 9 17 4 23 24 4 23 24 10 12 10 12 11 13 11 13 4 25 26 4 25 26 32 33 34 32 33 34 35 36 37 35 36 37 2 23 24 2 23 24 2 23 24 3 25 26 3 25 26 3 25 26 27 28 29 27 28 29 27 28 29 1 16 1 16 18 30 18 30 1 17 1 17 19 31 19 31 20 38 20 38 21 39 21 39 20 40 20 40 21 41 21 41 18 42 18 42 19 43 19 43 16 42 16 42 17 43 17 36.7337 -146.3872 -37.3987 146.1121 -133.4807 101.7196 -15.0703 61.5141 -63.2856 179.9245 155.1545 -26.0458 -39.908 138.8917 -155.8145 25.0918 39.1557 -139.938 -67.7193 55.8039 172.2297 164.5096 -71.9671 44.4587 179.3266 60.9868 -60.2812 -52.7973 -171.1372 67.5948 -56.738 -175.1701 64.194 174.7072 56.275 -64.3608 -172.4211 -46.9788 69.3914 64.2115 -170.3462 -53.976 -54.7865 70.6557 -172.9741 178.0464 53.344 -62.5137 -58.8488 176.4488 60.5911 60.8361 -63.8663 -179.724 -61.1348 177.7443 58.9344 177.5184 56.3975 -62.4124 57.6522 -63.4686 177.7214 -4.1589 179.0142 176.994 0.1671 179.0306 -2.0648 -2.1416 176.763 5.4916 -178.0754 -175.3803 1.0526 179.8671 0.3116 0.7519 -178.8036 -174.9288 4.065 1.8713 -179.1349 174.2474 -4.7017 -2.1492 178.9018 2.0993 -179.122 -176.8123 1.9663 -1.4703 179.3054 178.0875 -1.1368 -1.9311 178.5894 179.0866 -0.3929 1.4097 -178.6664 -179.6534 0.2705 -0.0286 179.4475 -178.7971 0.679 0.3764 -179.547 179.5944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 276.27099999999984 AuxInfo=1/0/N:7,14,15,18,19,20,21,12,13,16,17,6,5,4,8,9,10,11,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3/rA:43SNNCCCCC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s4;s2;s2;s1s8;s1s9;s8;s9;s3;s3;s10;s11;s12;s13;s16s18;s17s19;s4;s5;s5;s6;s6;s7;s7;s7;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.108736 0.000000 7.365587 4.976470 0.000000 5.070097 2.492009 2.487902 0.000000 4.534224 1.468687 3.864055 1.538943 0.000000 6.605317 3.873032 1.459027 1.540772 2.576785 0.000000 4.813712 2.972286 2.955892 1.532936 2.535316 2.515692 0.000000 2.802066 1.417897 5.984630 3.541947 2.466745 4.853782 3.569095 0.000000 2.802037 1.417947 5.359855 3.066132 2.466855 4.470612 3.653571 2.516512 0.000000 1.781607 2.460600 7.034138 4.620342 3.756411 6.045310 4.372979 1.409010 2.990823 0.000000 1.781703 2.460637 6.456930 4.230042 3.756509 5.711441 4.449235 2.990833 1.408949 2.765665 0.000000 4.081617 2.474896 6.323269 4.066937 2.874948 5.073123 4.086351 1.412051 3.772264 2.405136 4.385417 0.000000 4.081706 2.475009 5.126892 3.234648 2.875055 4.339428 4.227857 3.772391 1.412156 4.385586 2.405150 4.862453 0.000000 7.303329 5.184658 1.463639 2.921423 4.302465 2.402698 3.544268 6.383126 5.170379 7.305718 6.162559 6.987515 4.663553 0.000000 8.779739 6.239169 1.463677 3.786163 4.979365 2.402658 4.271446 7.201545 6.695511 8.335196 7.858075 7.354920 6.364150 2.402690 0.000000 2.721886 3.748192 8.152533 5.800355 4.898843 7.144205 5.388009 2.447788 4.386155 1.406351 4.066458 2.770139 5.768062 8.553065 9.397956 0.000000 2.721876 3.748201 7.186382 5.202903 4.898991 6.600744 5.505612 4.386056 2.447748 4.066329 1.406273 5.767737 2.770186 6.622144 8.580110 5.263777 0.000000 4.571472 3.759242 7.548513 5.371272 4.262879 6.344235 5.161490 2.457167 4.950222 2.792620 5.300348 1.397552 6.134858 8.281652 8.541617 2.399349 6.662050 0.000000 4.571582 3.759319 6.025750 4.436315 4.263005 5.461602 5.331004 4.950284 2.457226 5.300472 2.792636 6.134739 1.397512 5.265485 7.242215 6.662352 2.399477 7.338407 0.000000 4.035597 4.256286 8.380347 6.117054 5.105121 7.274474 5.728238 2.838446 5.199258 2.431376 5.173546 2.410878 6.517555 8.986753 9.491252 1.390855 6.451688 1.386502 7.566900 0.000000 4.035759 4.256484 6.999821 5.291522 5.105430 6.497374 5.886054 5.199385 2.838595 5.173683 2.431462 6.517464 2.410999 6.227574 8.307671 6.451982 1.391003 7.566878 1.386639 7.540497 0.000000 4.920563 2.686759 2.693045 1.091173 2.132915 2.149074 2.117817 3.948047 2.709967 4.848513 3.801321 4.748121 2.572065 2.531274 4.072512 6.150366 4.537361 6.070723 3.579830 6.671655 4.451335 0.000000 5.178885 2.120766 4.138692 2.191253 1.096951 2.795480 3.495812 3.183053 2.758680 4.470334 4.148756 3.494007 2.708513 4.447246 5.089826 5.616747 5.125669 4.876133 4.052536 5.785958 5.091399 2.530483 0.000000 5.086152 2.164192 4.091629 2.093489 1.090920 2.724686 2.741165 2.590339 3.419973 3.969005 4.607949 2.435406 3.945291 4.848076 5.025219 4.873327 5.846339 3.737659 5.339488 4.785610 6.151813 2.989981 1.719991 0.000000 7.021113 4.119748 2.114789 2.167244 2.758322 1.098481 3.466415 5.211236 4.593572 6.470089 5.933550 5.408430 4.188977 2.676360 2.676749 7.612608 6.729505 6.733900 5.261525 7.727889 6.447966 2.518919 2.525074 2.996922 0.000000 6.974486 4.192811 2.099962 2.154816 2.834981 1.098075 2.742736 4.908343 5.065577 6.158805 6.297282 4.829508 5.133390 3.356662 2.618134 7.098578 7.326228 5.985506 6.355923 7.026767 7.353783 3.046596 3.143939 2.535637 1.761994 0.000000 3.833285 2.641482 3.933649 2.187504 2.789228 3.481984 1.094536 3.074925 3.173956 3.581718 3.675726 3.860976 4.012593 4.267178 5.308149 4.618332 4.756888 4.841290 5.024194 5.162666 5.339656 2.458137 3.813198 3.140426 4.322384 3.767846 0.000000 5.526693 3.965380 2.608185 2.193599 3.500729 2.753227 1.094538 4.617666 4.428591 5.303798 5.123815 5.165504 4.834689 3.107396 3.901798 6.303490 6.013567 6.190095 5.773102 6.696491 6.302679 2.484056 4.354513 3.742127 3.777105 3.076696 1.750456 0.000000 5.258077 3.359766 3.379495 2.180172 2.809130 2.805839 1.095643 3.606669 4.343387 4.478094 5.147074 3.751088 5.038352 4.295398 4.463171 5.271664 6.328221 4.676261 6.240682 5.360214 6.803414 3.044828 3.801482 2.569925 3.787009 2.581724 1.769884 1.770037 0.000000 4.994307 2.770624 5.925509 3.861738 2.613425 4.581430 4.123650 2.200183 4.133973 3.415066 5.012361 1.084853 4.984471 6.708220 6.801633 3.850272 6.359581 2.098921 6.334376 3.354881 6.925202 4.667768 3.051265 1.879824 4.807881 4.211518 4.181581 5.191807 3.698542 0.000000 4.986531 2.752808 4.578833 2.925293 2.584682 3.708330 4.218314 4.121457 2.190662 5.003187 3.411348 4.972767 1.086304 4.184554 5.671827 6.352174 3.854414 6.324989 2.113167 6.917231 3.366023 2.366925 2.089041 3.604374 3.340649 4.517280 4.280698 4.813436 4.957895 4.855452 0.000000 8.179287 6.232643 2.111451 3.960989 5.383754 3.354433 4.369725 7.406533 6.163006 8.272273 7.063199 8.017554 5.627834 1.097007 2.565676 9.505470 7.420629 9.283170 6.080209 9.960946 6.976026 3.564143 5.540865 5.891409 3.631151 4.187455 5.074180 3.720013 5.083429 7.747453 5.188405 0.000000 6.460392 4.697275 2.132485 2.704449 4.100049 2.793203 3.117711 5.889180 4.519723 6.652569 5.347270 6.670814 4.117498 1.093893 3.357512 7.925478 5.744800 7.939205 4.632734 8.496832 5.430368 2.050591 4.395663 4.783934 3.217683 3.776246 3.607567 2.655217 4.053300 6.559793 3.883973 1.734060 0.000000 7.523203 5.240322 2.138573 3.195979 4.314119 2.622772 4.189228 6.542746 5.111727 7.529921 6.194538 7.148662 4.344597 1.096166 2.788612 8.828129 6.561632 8.503087 4.864858 9.259449 5.980628 2.697789 4.186519 4.942211 2.427835 3.644439 4.866435 3.973078 4.941166 6.799499 3.698779 1.768642 1.786508 0.000000 9.047700 6.439500 2.114473 4.074885 5.121013 2.656278 4.397315 7.232359 7.102936 8.407370 8.285372 7.185675 6.931416 3.362707 1.095740 9.351336 9.141837 8.272871 7.938988 9.292871 8.989086 4.608669 5.299508 4.929750 3.035557 2.394300 5.485281 4.120793 4.314160 6.559891 6.238117 3.591101 4.207769 3.779879 0.000000 9.430502 7.084188 2.114871 4.595327 5.911530 3.360998 4.881180 8.054047 7.446318 9.108013 8.520944 8.276588 7.091909 2.666647 1.095799 10.175933 9.157178 9.439796 7.850951 10.326634 8.855495 4.751557 6.076767 6.006583 3.693690 3.617288 5.870213 4.290272 5.123733 7.784383 6.465274 2.357578 3.589334 3.196207 1.755976 0.000000 9.182343 6.484221 2.133970 4.154967 5.162408 2.703500 4.952159 7.536244 6.865743 8.736729 8.106765 7.677452 6.346718 2.690249 1.096006 9.846847 8.761665 8.920610 7.170442 9.929967 8.347079 4.350042 5.036015 5.261049 2.510975 3.011975 5.959108 4.723015 5.194238 7.041796 5.522326 2.894712 3.748684 2.629784 1.777389 1.777641 0.000000 2.843297 4.632549 9.013030 6.685365 5.871631 8.081575 6.179495 3.436697 5.055293 2.175022 4.453862 3.858171 6.437831 9.334744 10.302104 1.088171 5.471208 3.376257 7.175168 2.135359 6.763649 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0.000000 2.814752 3.770112 8.477018 6.003159 4.957660 7.312165 5.795958 2.468431 4.339674 1.408320 4.022409 2.820236 5.673602 9.028149 9.625126 0.000000 2.816465 3.769317 7.340640 5.233326 4.951958 6.623070 5.587294 4.333643 2.468258 4.021363 1.408343 5.657561 2.821134 6.981110 8.775964 5.149398 0.000000 4.646462 3.781716 7.962377 5.698440 4.359734 6.612781 5.775880 2.464880 4.862866 2.811714 5.242477 1.411902 5.950586 8.772778 8.839182 2.438476 6.519881 0.000000 4.645782 3.779277 6.182541 4.509183 4.343309 5.498627 5.457706 4.861738 2.464258 5.248413 2.811418 5.941243 1.411575 5.599931 7.493242 6.531628 2.438939 7.115202 0.000000 4.135716 4.288348 8.789969 6.408682 5.194734 7.522549 6.283896 2.858939 5.135813 2.446263 5.125115 2.452258 6.374643 9.507459 9.786549 1.414321 6.315232 1.412316 7.378914 0.000000 4.136480 4.286601 7.172203 5.351092 5.184361 6.540280 5.998710 5.130311 2.858392 5.126332 2.445986 6.357949 2.452453 6.589509 8.561093 6.319450 1.414427 7.368913 1.412552 7.361724 0.000000 4.802327 2.727432 2.796388 1.107028 2.169279 2.175032 2.163808 4.095943 2.745787 4.966516 3.795866 4.967598 2.656259 2.790239 4.217856 6.323498 4.564548 6.319088 3.647142 6.907891 4.502940 0.000000 5.191278 2.153860 4.065207 2.202173 1.112963 2.654189 3.516104 3.143104 2.852758 4.476024 4.252747 3.364021 2.829020 4.547601 5.009399 5.599944 5.263931 4.760438 4.197862 5.725545 5.249783 2.584327 0.000000 4.837089 2.093262 4.172617 2.160881 1.103675 2.796684 2.718972 2.541217 3.400661 3.859600 4.541301 2.535882 4.010097 5.066901 5.058267 4.812483 5.819201 3.819750 5.412098 4.799469 6.188771 3.064103 1.781826 0.000000 6.860066 4.044185 2.158835 2.192056 2.685922 1.125835 3.524367 5.196584 4.521159 6.455187 5.863907 5.438657 4.127404 2.728901 2.836224 7.642479 6.693567 6.800855 5.226007 7.797113 6.425746 2.531752 2.338623 3.107465 0.000000 6.814650 4.163631 2.097744 2.172870 2.749219 1.109201 2.792594 5.018043 5.055312 6.239206 6.278868 5.086925 5.144442 3.397368 2.553829 7.278459 7.343153 6.302993 6.386657 7.306740 7.392448 3.083001 2.955645 2.572501 1.793928 0.000000 3.684909 2.773309 4.048138 2.195875 2.827110 3.524536 1.104357 3.474145 3.306547 3.898472 3.744147 4.435700 4.171250 4.542152 5.348969 5.064566 4.845093 5.470140 5.162558 5.746056 5.459959 2.499210 3.875962 3.080346 4.366931 3.812388 0.000000 5.435779 4.085171 2.682659 2.182255 3.513773 2.779873 1.103169 4.998283 4.563145 5.637169 5.221070 5.746439 4.994697 3.291390 3.891445 6.794181 6.144859 6.865067 5.928007 7.336726 6.455877 2.521794 4.353848 3.728217 3.823452 3.113322 1.799881 0.000000 5.112407 3.451192 3.434898 2.193497 2.804833 2.839040 1.107930 3.977084 4.438709 4.756136 5.202005 4.401330 5.157900 4.465201 4.389405 5.720463 6.407093 5.403361 6.355270 5.997439 6.910816 3.092785 3.776087 2.506396 3.838500 2.616642 1.790764 1.784223 0.000000 4.998526 2.735321 6.208438 4.132403 2.670936 4.769198 4.648166 2.184198 3.984301 3.434376 4.915585 1.094175 4.723144 7.031131 6.993003 3.913398 6.197383 2.167949 6.056248 3.436041 6.696391 4.826343 2.809783 2.099106 4.787636 4.473498 4.693998 5.721270 4.350119 0.000000 4.996300 2.731477 4.698939 3.017698 2.636875 3.722616 4.349868 3.995672 2.183776 4.931485 3.434717 4.736769 1.094109 4.476083 5.863928 6.223891 3.914888 6.081763 2.168432 6.727802 3.437012 2.481391 2.168983 3.689333 3.270189 4.509259 4.425235 4.958240 5.057811 4.516458 0.000000 8.307851 6.452086 2.116822 4.078075 5.511368 3.415219 4.476047 7.755024 6.451376 8.635897 7.351094 8.428531 5.972821 1.104442 2.638405 9.952381 7.791773 9.762873 6.475437 10.464489 7.385502 3.771434 5.640481 6.052739 3.743829 4.204447 5.239337 3.776374 5.137035 8.063031 5.526848 0.000000 6.626450 4.885910 2.131203 2.782668 4.174931 2.749099 3.354553 6.240187 4.727661 7.042671 5.583690 7.070712 4.283972 1.103171 3.401405 8.402021 6.016887 8.418475 4.801676 9.018846 5.662513 2.159834 4.385277 4.912002 3.093292 3.770686 3.911696 2.910732 4.257675 6.834414 3.992738 1.781568 0.000000 7.919870 5.677766 2.175411 3.555717 4.668610 2.789058 4.543219 7.040758 5.610687 8.065191 6.702885 7.627174 4.867431 1.121187 2.818036 9.398283 7.124361 9.021467 5.406235 9.830549 6.544764 3.157982 4.476582 5.343291 2.571636 3.746750 5.292339 4.252534 5.226323 7.149868 4.202880 1.800804 1.799843 0.000000 8.799765 6.361238 2.121703 4.032512 4.992466 2.680244 4.279294 7.262475 7.100740 8.406832 8.259185 7.342971 7.021597 3.398782 1.104668 9.444205 9.199516 8.492536 8.087457 9.481313 9.122523 4.661607 5.130622 4.850143 3.204951 2.302265 5.382411 3.993679 4.103707 6.714130 6.342065 3.636759 4.228450 3.832645 0.000000 9.365551 7.146935 2.120719 4.633591 5.895444 3.403970 4.880610 8.244721 7.587522 9.294175 8.655784 8.567130 7.307662 2.669297 1.104875 10.460206 9.383488 9.803940 8.131055 10.690885 9.141788 4.889030 6.011505 6.034405 3.836302 3.572634 5.907115 4.266383 5.044022 8.021559 6.679142 2.381076 3.642650 3.153506 1.787419 0.000000 9.226687 6.612081 2.181367 4.305659 5.226648 2.803744 5.050931 7.711461 7.090970 8.925589 8.337653 7.866378 6.653470 2.799071 1.120819 10.077576 9.089449 9.141916 7.554918 10.176874 8.738924 4.614581 5.036112 5.379127 2.732383 2.949284 6.098588 4.798108 5.185709 7.157489 5.825614 3.072132 3.835377 2.711549 1.800427 1.798535 0.000000 2.928299 4.639508 9.312133 6.843393 5.909204 8.220235 6.520373 3.452581 5.001407 2.166867 4.391691 3.915314 6.343862 9.795118 10.509837 1.095250 5.334425 3.436617 7.039429 2.184452 6.615710 7.077540 6.582901 5.824408 8.589915 8.231770 5.675732 7.450326 6.496794 5.008271 7.011768 10.679946 9.094946 10.205100 10.352169 11.297125 11.007673 0.000000 2.931222 4.639008 8.267765 6.164670 5.905754 7.601036 6.337536 4.993996 3.452404 4.388139 2.166992 6.325430 3.916251 7.898247 9.722390 5.330030 1.095237 7.023319 3.437198 6.606291 2.184753 5.520108 6.291317 6.703769 7.736608 8.294882 5.482829 6.855224 7.131282 6.983931 5.009969 8.649247 6.890999 8.101168 10.129387 10.287126 10.090244 5.288619 0.000000 5.741769 4.659615 8.468963 6.366874 5.002643 7.090807 6.493973 3.450405 5.799210 3.907205 6.282562 2.169909 6.783941 9.377507 9.202329 3.434895 7.549871 1.095540 7.986932 2.179217 8.331602 7.075158 5.278508 4.322309 7.223399 6.648985 6.316375 7.570988 5.998871 2.483065 6.788614 10.368879 9.127176 9.584447 8.765212 10.199504 9.444671 4.348839 8.080400 0.000000 5.740810 4.657200 6.362377 5.046404 4.983301 5.789780 6.137073 5.800106 3.450007 6.290927 3.906976 6.777320 2.169669 5.606365 7.574516 7.565975 3.435323 7.991376 1.095608 8.347033 2.179320 4.131463 4.651183 6.069880 5.357927 6.741712 5.981011 6.509774 7.052643 6.763774 2.483870 6.430866 4.906129 5.221802 8.270295 8.171361 7.505092 8.101219 4.349411 8.801773 0.000000 4.991863 5.382939 9.815698 7.470229 6.262677 8.552472 7.279991 3.953563 6.202629 3.437474 6.104708 3.446913 7.438282 10.572897 10.772486 2.179401 7.230902 2.184333 8.402075 1.094653 8.319036 7.992386 6.774924 5.805859 8.835681 8.276676 6.731754 8.315154 6.925763 4.341607 7.799714 11.519388 10.093168 10.907934 10.412389 11.675530 11.170287 2.518457 7.424297 2.521360 9.371725 0.000000 4.993207 5.381258 8.000248 6.342731 6.252558 7.473198 6.975032 6.196046 3.953070 6.105123 3.437331 7.418735 3.446969 7.273877 9.375430 7.233958 2.179501 8.388912 2.184487 8.316909 1.094692 5.429179 6.272547 7.271319 7.322490 8.373796 6.429487 7.345861 7.925141 7.764015 4.342555 7.988148 6.332441 7.177560 10.005350 9.891883 9.523647 7.433305 2.518862 9.352072 2.521233 9.235660 0.000000 0.3849526 0.1913485 0.1454447 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= 252 254 254 254 256 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15225 NPrTT= 75972 LenC2= 13427 LenP2D= 42009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.14D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 255 255 255 255 255 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1205.00272213019 -1205.07112806078 -0.068405930585 -1205.34342854786 -0.272300487080 -1205.32186412424 0.021564423624 -1205.44668972733 -0.124825603099 -1205.44838236100 -0.001692633666 -1205.44883982340 -0.000457462400 -1205.44897623704 -0.000136413637 -1205.44898139034 -0.000005153301 -1205.44888991437 0.000091475966 -1205.44889048108 -0.000000566704 -1205.44889043133 0.000000049750 -1205.44889059168 -0.000000160351 -1205.44889059784 -0.000000006167 -1205.44889059825 -0.000000000401 -1205.44889059841 -0.000000000164 -1205.44889059842 -0.000000000009 -1205.44889060 17 1.201247935203e+03 -6.422050504311e+03 2.214771273521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602846707. IVT= 229284 IEndB= 229284 NGot= 2818572288 MDV= 2224821174 LenX= 2224821174 LenY= 2224752089 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.10534115e-01 -2.11199906e-01 -7.41382039e-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 16 7 7 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 -0.012740577 0.007897515 0.023868008 0.007499302 -0.014096052 -0.004646702 0.003548548 -0.000400541 0.006120732 0.003656173 0.003289518 0.010871850 0.017076437 -0.001983674 -0.001843217 -0.018047919 -0.002508013 0.001324540 -0.004496756 0.000392501 0.003756827 0.001279490 0.004998764 -0.002961231 -0.003647726 -0.005315366 -0.003291552 -0.009489493 -0.010131446 -0.001254092 0.002470277 0.012794267 -0.001995659 0.002644338 -0.005563698 -0.008700508 0.008340071 -0.003736183 -0.007742146 0.006076941 0.003267879 0.015154424 0.001229522 -0.007194458 0.007937417 -0.000976400 0.009982351 0.003754428 -0.008717116 -0.004212116 0.004232842 0.003836044 -0.005843038 -0.004246958 0.007604599 -0.000770501 -0.005310442 -0.013542773 -0.009434202 0.004156563 0.000603016 0.016165376 0.002614377 0.002667850 0.009188478 -0.000280883 0.003888260 0.005839704 -0.006597620 -0.012593030 -0.004650219 0.001483022 0.003647863 0.006431299 -0.015783436 0.000926667 -0.007526756 0.000566765 -0.007226737 0.002649048 0.000478636 0.007289523 -0.000528923 0.000297755 -0.001228861 -0.007688724 -0.000093842 0.007394103 0.002487788 -0.001632329 0.001514528 -0.006667158 -0.001697772 0.005965393 -0.001918258 0.001699172 -0.006826120 0.001896594 0.000429973 0.000608628 0.008007934 -0.012637297 -0.002840811 -0.005610705 -0.001551459 0.003804587 0.002495427 0.003931171 0.006697602 0.003531648 -0.013459307 -0.002175449 0.005350972 0.003049338 -0.005619188 -0.000956928 0.003213584 0.000984440 -0.005174379 -0.003113190 0.004836328 0.001886849 -0.003373565 -0.005498286 -0.002923573 0.001793649 -0.000423293 0.006280995 0.001478133 0.023868008 0.006744966 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1205.46778225033 -1205.46779504879 -0.000012798462 -1205.46779493729 0.000000111496 -1205.46779513599 -0.000000198701 -1205.46779514639 -0.000000010394 -1205.46779514921 -0.000000002819 -1205.46779514949 -0.000000000278 -1205.46779514945 0.000000000032 -1205.46779514949 -0.000000000040 -1205.46779515 9 1.200112922909e+03 -6.370966966053e+03 2.190041426842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602846707. IVT= 229284 IEndB= 229284 NGot= 2818572288 MDV= 2224821174 LenX= 2224821174 LenY= 2224752089 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= 34453 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 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 V -88.093557 -14.033250 -13.989481 -9.954327 -9.954054 -9.936430 -9.936293 -9.935896 -9.920255 -9.910444 -9.910129 -9.909609 -9.909136 -9.908643 -9.908151 -9.908079 -9.907516 -9.904784 -9.904031 -9.902722 -9.868137 -7.694976 -5.717990 -5.713518 -5.703985 -0.884321 -0.835853 -0.783222 -0.779695 -0.730982 -0.719818 -0.690794 -0.679390 -0.664014 -0.636858 -0.636006 -0.617609 -0.610384 -0.568993 -0.556914 -0.544613 -0.531159 -0.507777 -0.503597 -0.486906 -0.461634 -0.431520 -0.430821 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0.417945 0.423239 0.435117 0.440907 0.450622 0.452517 0.462374 0.469901 0.477667 0.480325 0.486612 0.504045 0.507856 0.512630 0.523903 0.542565 0.550321 0.557564 0.573013 0.577072 0.592375 0.615123 0.619011 0.619770 0.637812 0.651495 0.664685 0.669716 0.677004 0.697562 0.698155 0.728610 0.745236 0.760852 0.771961 0.805605 0.828528 0.834388 0.847168 0.860663 0.872374 0.905573 0.921991 0.924696 0.932772 0.938851 0.957025 0.975621 0.983112 0.988255 0.999226 1.001545 1.009153 1.020783 1.040799 1.047869 1.058923 1.083027 1.097073 1.119446 1.130106 1.134814 1.136584 1.141853 1.156425 1.170541 1.184152 1.190512 1.203327 1.247316 1.251931 1.257264 1.282005 1.306903 1.315255 1.344956 1.365847 1.416549 1.469189 1.491197 1.534158 1.600873 5.137478 5.164416 5.262650 7.510813 22.278593 22.343659 22.498692 22.541728 22.550270 22.566525 22.568128 22.588338 22.594644 22.630110 22.652265 22.659899 22.667781 22.677864 22.699489 22.701977 22.778267 22.785475 31.536968 31.582432 191.778258 121.095936 22.046407 22.049952 15.955816 15.955666 15.957756 15.953903 15.954039 15.958291 15.957718 15.954839 15.954928 15.957689 15.954610 15.955761 15.954728 15.955824 15.956099 15.956120 15.957874 15.956656 18.392310 17.452592 17.459527 17.472917 1.789819 1.742092 1.516911 1.626101 1.613820 1.604675 1.636672 1.660940 1.665976 1.783372 1.416451 1.497726 1.597015 1.562193 1.468962 1.496530 1.538739 1.641186 1.289869 1.283074 1.221372 1.134273 1.379965 1.216807 1.150105 1.177383 1.316795 1.258717 1.321484 1.266724 1.262013 1.404579 1.154203 1.141458 1.035579 1.341219 1.195648 1.149590 1.163366 1.303486 1.183835 1.272891 1.396696 1.529837 1.301336 1.522560 1.395685 1.180723 1.301705 1.443991 1.170980 1.220482 1.560768 1.676486 1.693643 1.506908 1.432371 1.441306 1.624306 1.927797 2.392639 1.133440 1.464404 1.489360 1.532567 1.461655 1.480940 1.220535 1.270359 1.187667 1.457091 1.332578 1.197718 1.254887 1.193475 1.178808 1.280019 1.060977 1.297449 1.133441 1.337419 1.336395 1.335584 1.249795 1.322510 1.459224 1.161321 1.317192 1.241002 1.239008 1.599359 1.573122 1.278049 1.360533 1.361302 1.363042 1.345165 1.381942 1.496992 1.472177 1.511161 1.464008 1.572314 1.328847 1.454196 1.462303 1.513453 1.561325 1.433760 1.349943 1.657738 1.489251 1.503480 1.569895 1.577346 1.739686 1.794840 1.613444 1.635093 2.033912 2.002722 1.597015 2.088474 2.062554 2.052691 1.939277 1.924020 1.790538 1.835749 1.887155 1.909089 1.878485 1.845639 2.182042 2.133088 1.966884 1.908830 2.295446 1.835476 2.056973 2.228072 2.060798 2.131800 2.388324 2.259382 2.019024 2.211273 1.683941 1.778109 2.196787 2.086719 3.340491 2.461432 3.130773 2.206993 2.268397 2.154847 2.358579 2.008641 2.052822 2.786575 2.424852 2.464204 2.329028 2.408715 2.397028 2.616925 2.636484 2.506457 2.803589 2.911886 2.715259 2.935184 2.986381 2.830896 2.949525 2.868410 2.987985 2.919432 2.925921 2.893218 2.904791 2.960464 2.834500 2.732307 2.774201 2.698913 2.681338 2.653648 2.674246 2.666013 2.780203 2.817315 2.799354 2.782459 2.703862 2.681580 2.696195 2.707637 2.726609 2.782634 3.052902 2.797911 2.814766 2.796615 2.837758 2.927424 3.189180 2.970347 3.150351 3.575123 4.192632 13.851903 13.868441 13.873057 29.815618 57.408475 57.408503 57.403199 57.407216 57.393544 57.406857 57.406563 57.404590 57.397382 57.401327 57.394901 57.396994 57.395437 57.394579 57.401421 57.384561 57.382387 57.384990 80.071998 80.070058 495.341949 1.200112922909D+03 PT5924S 2017-04-14T02:49:22.000+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 S N N 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 0.243042 -0.253735 -0.045060 -0.032234 -0.496669 -0.424477 -0.734510 0.579472 0.548992 -0.394244 -0.417082 -0.356685 -0.339710 -0.663123 -0.636259 -0.284979 -0.287917 -0.260089 -0.264112 -0.249052 -0.249458 0.257269 0.223121 0.222138 0.185217 0.220750 0.236051 0.252187 0.198154 0.227100 0.251285 0.222768 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1.36585 1.41655 1.46919 1.49120 1.53416 1.60087 5.13748 5.16442 5.26265 7.51081 22.27859 22.34366 22.49869 22.54173 22.55027 22.56652 22.56813 22.58834 22.59464 22.63011 22.65226 22.65990 22.66778 22.67786 22.69949 22.70198 22.77827 22.78548 31.53697 31.58243 191.77826 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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|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|V -88.09356 -14.03325 -13.98948 -9.95433 -9.95405 -9.93643 -9.93629 -9.93590 -9.92026 -9.91044 -9.91013 -9.90961 -9.90914 -9.90864 -9.90815 -9.90808 -9.90752 -9.90478 -9.90403 -9.90272 -9.86814 -7.69498 -5.71799 -5.71352 -5.70398 -0.88432 -0.83585 -0.78322 -0.77969 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 0.74105 1.22733 0.97819 1.00695 1.07837 0.88211 1.80475 1.79372 1.79693 0.20980 0.21136 0.21135 0.78212 0.64277 0.67809 0.73507 0.41954 0.57873 1.15908 0.83112 0.80251 0.77712 0.94264 0.93829 1.21410 0.10479 0.06502 0.44344 1.15938 0.83094 0.83079 0.73681 0.90806 0.91311 1.19023 0.08576 0.04568 0.38538 1.17432 0.81404 0.72341 0.57164 0.84265 0.91587 0.85737 0.01255 0.16454 -0.03251 1.17432 0.81414 0.72790 0.68684 0.80813 0.90750 0.91575 0.05734 0.19838 0.16056 1.17437 0.81414 0.72944 0.64265 0.82368 0.92538 0.86822 0.02700 0.20137 0.16231 1.17424 0.81431 0.72309 0.70643 0.93452 0.90322 0.87144 0.22579 0.20449 0.15699 1.17438 0.81396 0.76276 0.31354 0.82953 0.87208 0.87086 -0.02543 -0.05298 -0.05241 1.17436 0.81396 0.76141 0.32253 0.88490 0.82322 0.86787 -0.06328 -0.03041 -0.04256 1.17439 0.81387 0.73844 0.66714 0.92659 0.83309 0.82571 0.11714 0.14315 0.11461 1.17438 0.81386 0.73813 0.67068 0.84291 0.91717 0.82564 0.16150 0.09754 0.12220 1.17434 0.81409 0.74956 0.52788 0.91504 0.87136 0.84225 0.12675 0.10903 0.20542 1.17433 0.81408 0.74972 0.51968 0.87425 0.92046 0.83517 0.22183 0.00849 0.21154 1.17429 0.81434 0.73315 0.69324 0.93638 0.80727 0.93241 0.21871 0.10131 0.21850 1.17431 0.81431 0.73470 0.68222 0.85914 0.88867 0.92341 0.15394 0.17490 0.20940 1.17438 0.81407 0.75376 0.53488 0.90087 0.87080 0.84313 0.11253 0.04991 0.21182 1.17438 0.81406 0.75351 0.53778 0.86875 0.90614 0.84025 0.15590 0.00403 0.21233 1.17441 0.81414 0.75403 0.53238 0.88987 0.87774 0.83814 0.00824 0.17950 0.17056 1.17441 0.81414 0.75345 0.53598 0.85754 0.91585 0.83337 0.15576 0.02956 0.17534 1.17439 0.81419 0.75303 0.52666 0.91319 0.86651 0.83150 0.14204 0.10819 0.12491 1.17439 0.81418 0.75283 0.52998 0.84609 0.93603 0.82889 0.09138 0.15221 0.13023 0.51806 0.23852 0.51486 0.28143 0.51490 0.26249 0.51077 0.31491 0.51548 0.27840 0.50921 0.25462 0.50799 0.24862 0.51022 0.30082 0.51720 0.24193 0.51763 0.23305 0.51311 0.26600 0.51486 0.24871 0.50825 0.30652 0.51384 0.25989 0.51322 0.26458 0.50890 0.30577 0.51416 0.23913 0.51412 0.23841 0.51592 0.25768 0.51604 0.25712 0.51540 0.25337 0.51539 0.25337 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 S N N 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 0.221738 -0.278108 -0.086133 -0.043892 -0.450853 -0.368542 -0.714510 0.493717 0.488003 -0.354132 -0.364028 -0.335718 -0.329547 -0.629615 -0.615008 -0.266140 -0.267129 -0.239016 -0.245391 -0.254626 -0.256222 0.243428 0.203707 0.222610 0.174325 0.206123 0.236171 0.243394 0.188965 0.240868 0.249319 0.220882 0.236427 0.185234 0.226271 0.222198 0.185336 0.246710 0.247472 0.226395 0.226839 0.231230 0.231243 0.00000 8.08698958e-01 -2.24692158e-01 -8.66177904e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0555 -0.5711 -2.2016 3.0657 -123.8926 -123.3586 -137.2305 3.4798 -5.8397 4.7031 4.2680 4.8020 -9.0699 3.4798 -5.8397 4.7031 13.0067 26.1218 -51.1188 -10.1350 -23.2077 -8.2370 3.0933 -0.4551 -28.5240 -9.0027 -6173.0686 -2828.1519 -857.0916 208.7336 -9.9326 90.4949 -13.5445 21.2264 -54.4884 -1544.3548 -1284.5329 -653.1093 10.8471 1.8196 61.0502 0 -1205.4677951 2.897E-9 1.207E-5 3.1731466,3.5701349,-6.7432815,2.5871666,-4.341672,3.496632 C01 [X(C18H22N2S1)] 0.808699 -0.2246922 -0.8661779 @ -0.000000893 0.000006943 0.000009792 -0.000028572 0.000002523 -0.000027321 0.000003144 0.000004201 0.000001880 -0.000014243 -0.000007250 0.000012337 -0.000033158 0.000004831 -0.000003660 0.000026353 -0.000004076 -0.000032049 0.000009252 0.000006081 -0.000007549 0.000040722 0.000044905 0.000031910 -0.000005420 -0.000020661 0.000025630 -0.000010909 -0.000033330 -0.000011826 0.000025965 0.000006910 -0.000015011 0.000004714 -0.000004672 -0.000005688 -0.000001370 -0.000013039 -0.000008529 -0.000005103 -0.000011689 -0.000016093 -0.000009926 0.000002352 -0.000005763 -0.000016160 -0.000000372 0.000008005 -0.000004479 0.000023617 0.000001853 -0.000006363 -0.000007208 0.000008968 0.000004435 0.000006027 0.000001407 0.000013657 0.000014240 0.000000259 -0.000003831 -0.000017920 -0.000002808 -0.000002681 0.000003447 -0.000004154 -0.000002238 0.000002856 0.000009840 -0.000006221 -0.000007845 -0.000007206 -0.000005592 -0.000006440 0.000026824 -0.000001990 0.000009838 -0.000001322 0.000007548 -0.000008698 0.000008773 0.000005676 0.000010927 -0.000009657 -0.000016782 0.000000871 0.000000009 0.000003773 -0.000004916 0.000003270 0.000004983 -0.000002316 -0.000003838 -0.000001347 0.000008369 -0.000001802 0.000011981 0.000000688 -0.000000851 0.000001852 -0.000004730 -0.000000292 0.000003481 0.000002299 0.000002396 0.000000725 -0.000004398 -0.000001944 -0.000002512 -0.000003032 0.000011135 0.000005067 -0.000001276 0.000001713 0.000007208 0.000000185 -0.000003076 0.000002689 0.000002683 0.000004681 -0.000000350 -0.000004145 -0.000002425 -0.000002868 0.000001546 0.000007227 -0.000000216 0.000001674 -0.000005045 276.27099999999984 AuxInfo=1/0/N:7,14,15,18,19,20,21,12,13,16,17,6,5,4,8,9,10,11,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3/rA:43SNNCCCCC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s4;s2;s2;s1s8;s1s9;s8;s9;s3;s3;s10;s11;s12;s13;s16s18;s17s19;s4;s5;s5;s6;s6;s7;s7;s7;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000005574 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H22N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.27099999999984 0 1 AuxInfo=1/0/N:7,14,15,18,19,20,21,12,13,16,17,6,5,4,8,9,10,11,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3/rA:43SNNCCCCC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s4;s2;s2;s1s8;s1s9;s8;s9;s3;s3;s10;s11;s12;s13;s16s18;s17s19;s4;s5;s5;s6;s6;s7;s7;s7;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24727.inp" -scrdir="/scratch/" chk=000005574-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 000005574 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 32 14 14 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 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 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| 0.000112 0.000034 0.093642 0.017741 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.723629e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1775.3447868840 262 604 262 80 80 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 43 43 43 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 0 276.27099999999984 AuxInfo=1/0/N:7,14,15,18,19,20,21,12,13,16,17,6,5,4,8,9,10,11,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3/rA:43SNNCCCCC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s4;s2;s2;s1s8;s1s9;s8;s9;s3;s3;s10;s11;s12;s13;s16s18;s17s19;s4;s5;s5;s6;s6;s7;s7;s7;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.055447 0.000000 7.324929 5.055505 0.000000 4.925616 2.530747 2.539559 0.000000 4.441487 1.481433 3.866588 1.553494 0.000000 6.461468 3.855347 1.479988 1.550165 2.515890 0.000000 4.670680 3.078190 3.047153 1.541941 2.556880 2.560716 0.000000 2.814847 1.429530 6.216897 3.721417 2.517097 4.962040 3.922668 0.000000 2.813804 1.428387 5.469820 3.104863 2.508285 4.466066 3.761304 2.469063 0.000000 1.836889 2.473964 7.258071 4.745909 3.786318 6.131389 4.644558 1.423116 2.973222 0.000000 1.837600 2.473625 6.560719 4.229143 3.782265 5.696084 4.503855 2.969730 1.422820 2.756085 0.000000 4.129715 2.492498 6.665493 4.367649 2.968704 5.291576 4.643820 1.422138 3.685703 2.436847 4.338143 0.000000 4.128688 2.490174 5.261511 3.315634 2.948503 4.359723 4.367614 3.689718 1.422186 4.347692 2.437198 4.688735 0.000000 7.486828 5.441565 1.476283 3.104264 4.469154 2.470042 3.765339 6.764065 5.471108 7.706544 6.468040 7.415500 4.979241 0.000000 8.699821 6.284267 1.476675 3.834943 4.956217 2.452105 4.280803 7.353338 6.815494 8.479852 7.970376 7.593155 6.556657 2.446117 0.000000 2.814752 3.770112 8.477018 6.003159 4.957660 7.312165 5.795958 2.468431 4.339674 1.408320 4.022409 2.820236 5.673602 9.028149 9.625126 0.000000 2.816465 3.769317 7.340639 5.233325 4.951958 6.623069 5.587294 4.333643 2.468259 4.021363 1.408342 5.657560 2.821134 6.981110 8.775965 5.149398 0.000000 4.646463 3.781715 7.962376 5.698440 4.359734 6.612781 5.775880 2.464879 4.862866 2.811714 5.242478 1.411902 5.950586 8.772778 8.839182 2.438477 6.519881 0.000000 4.645782 3.779276 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6.865067 5.928006 7.336727 6.455876 2.521794 4.353847 3.728217 3.823452 3.113322 1.799880 0.000000 5.112408 3.451192 3.434898 2.193497 2.804834 2.839040 1.107930 3.977084 4.438708 4.756136 5.202005 4.401331 5.157900 4.465200 4.389405 5.720464 6.407092 5.403361 6.355270 5.997440 6.910816 3.092784 3.776087 2.506396 3.838500 2.616642 1.790764 1.784223 0.000000 4.998527 2.735321 6.208437 4.132403 2.670935 4.769198 4.648166 2.184198 3.984300 3.434377 4.915586 1.094175 4.723143 7.031130 6.993003 3.913398 6.197383 2.167949 6.056247 3.436042 6.696391 4.826342 2.809783 2.099106 4.787636 4.473498 4.693998 5.721270 4.350119 0.000000 4.996300 2.731477 4.698938 3.017698 2.636875 3.722616 4.349868 3.995673 2.183776 4.931486 3.434717 4.736769 1.094109 4.476083 5.863929 6.223891 3.914888 6.081763 2.168432 6.727803 3.437012 2.481391 2.168983 3.689334 3.270189 4.509259 4.425235 4.958240 5.057811 4.516458 0.000000 8.307851 6.452086 2.116822 4.078075 5.511368 3.415218 4.476046 7.755024 6.451375 8.635897 7.351094 8.428531 5.972821 1.104442 2.638405 9.952381 7.791772 9.762873 6.475437 10.464489 7.385502 3.771433 5.640480 6.052738 3.743829 4.204446 5.239337 3.776374 5.137034 8.063030 5.526848 0.000000 6.626451 4.885911 2.131202 2.782668 4.174931 2.749099 3.354553 6.240187 4.727661 7.042671 5.583691 7.070712 4.283972 1.103171 3.401404 8.402021 6.016887 8.418475 4.801677 9.018847 5.662514 2.159834 4.385276 4.912002 3.093292 3.770686 3.911696 2.910732 4.257675 6.834414 3.992738 1.781568 0.000000 7.919870 5.677766 2.175410 3.555717 4.668611 2.789057 4.543219 7.040759 5.610687 8.065192 6.702886 7.627175 4.867432 1.121187 2.818036 9.398283 7.124362 9.021467 5.406235 9.830549 6.544765 3.157982 4.476582 5.343291 2.571636 3.746750 5.292339 4.252534 5.226323 7.149868 4.202881 1.800803 1.799843 0.000000 8.799765 6.361238 2.121703 4.032513 4.992466 2.680244 4.279294 7.262476 7.100739 8.406833 8.259186 7.342971 7.021598 3.398781 1.104667 9.444206 9.199516 8.492536 8.087457 9.481314 9.122523 4.661607 5.130622 4.850144 3.204952 2.302265 5.382411 3.993679 4.103707 6.714130 6.342065 3.636758 4.228449 3.832644 0.000000 9.365551 7.146935 2.120719 4.633591 5.895444 3.403970 4.880610 8.244721 7.587521 9.294175 8.655784 8.567130 7.307662 2.669296 1.104875 10.460206 9.383487 9.803939 8.131054 10.690885 9.141788 4.889029 6.011504 6.034404 3.836301 3.572633 5.907115 4.266382 5.044021 8.021558 6.679142 2.381076 3.642649 3.153505 1.787418 0.000000 9.226687 6.612081 2.181366 4.305659 5.226648 2.803744 5.050931 7.711461 7.090970 8.925590 8.337653 7.866378 6.653470 2.799071 1.120819 10.077576 9.089449 9.141916 7.554918 10.176874 8.738924 4.614580 5.036111 5.379127 2.732383 2.949284 6.098588 4.798108 5.185708 7.157489 5.825615 3.072131 3.835376 2.711548 1.800427 1.798534 0.000000 2.928299 4.639508 9.312133 6.843393 5.909204 8.220236 6.520373 3.452581 5.001407 2.166867 4.391691 3.915314 6.343862 9.795118 10.509838 1.095251 5.334425 3.436618 7.039428 2.184453 6.615710 7.077541 6.582902 5.824409 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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 0 276.27099999999984 AuxInfo=1/0/N:7,14,15,18,19,20,21,12,13,16,17,6,5,4,8,9,10,11,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3/rA:43SNNCCCCC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s4;s2;s2;s1s8;s1s9;s8;s9;s3;s3;s10;s11;s12;s13;s16s18;s17s19;s4;s5;s5;s6;s6;s7;s7;s7;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3849526 0.1913484 0.1454447 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= 15225 NPrTT= 75972 LenC2= 13427 LenP2D= 42009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.14D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 254 255 255 255 255 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1205.07643904735 -1205.14589834465 -0.069459297299 -1205.37486284959 -0.228964504941 -1204.61505326940 0.759809580197 -1205.37538628214 -0.760333012745 -1205.46736025794 -0.091973975797 -1205.46755146903 -0.000191211094 -1205.46765380410 -0.000102335071 -1205.46765956200 -0.000005757897 -1205.46781624485 -0.000156682848 -1205.46781519339 0.000001051457 -1205.46781694913 -0.000001755737 -1205.46781701154 -0.000000062410 -1205.46781703016 -0.000000018618 -1205.46781703105 -0.000000000893 -1205.46781703104 0.000000000011 -1205.46781703104 -0.000000000003 -1205.46781703109 -0.000000000045 -1205.46781703 18 1.200112799175e+03 -6.370966709020e+03 2.190041305930e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602847143. IVT= 229720 IEndB= 229720 NGot= 2818572288 MDV= 2224820738 LenX= 2224820738 LenY= 2224751653 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= 34453 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 2818571592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602630070. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 5.42D+02 1.00D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 9.79D+01 1.79D+00. 129 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 6.55D-01 1.12D-01. 129 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 3.36D-04 1.28D-03. 75 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 3.98D-08 1.38D-05. 6 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 3.79D-12 1.37D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 1.23D-15 4.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 600 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.821 32.845 272.286 -30.589 10.595 159.125 414.821 62.836 516.494 -97.267 37.524 313.338 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3861.300S 2017-04-14T02:54:53.000+02:00 -88.09355 -14.03326 -13.98949 -9.95434 -9.95406 -9.93643 -9.93630 -9.93589 -9.92026 -9.91044 -9.91013 -9.90960 -9.90914 -9.90865 -9.90816 -9.90808 -9.90751 -9.90478 -9.90403 -9.90273 -9.86814 -7.69497 -5.71798 -5.71351 -5.70397 -0.88433 -0.83585 -0.78322 -0.77970 -0.73098 -0.71982 -0.69080 -0.67939 -0.66401 -0.63686 -0.63601 -0.61761 -0.61039 -0.56900 -0.55692 -0.54461 -0.53116 -0.50778 -0.50360 -0.48691 -0.46164 -0.43152 -0.43082 -0.42404 -0.41922 -0.41582 -0.41032 -0.40057 -0.39512 -0.38964 -0.38306 -0.37637 -0.36838 -0.35579 -0.34605 -0.34369 -0.34151 -0.32918 -0.32700 -0.32545 -0.32265 -0.31974 -0.31776 -0.30380 -0.30023 -0.29144 -0.28641 -0.28258 -0.26590 -0.25597 -0.22994 -0.22704 -0.19774 -0.16329 -0.15872 -0.04494 -0.04060 -0.03816 -0.02142 0.00987 0.03256 0.06868 0.07613 0.08845 0.09310 0.09634 0.10112 0.10896 0.11151 0.11414 0.11469 0.12538 0.12948 0.13322 0.13568 0.13901 0.14597 0.14794 0.15047 0.15691 0.15968 0.16474 0.17645 0.18394 0.18509 0.18788 0.18877 0.19858 0.20575 0.21331 0.21954 0.22097 0.22786 0.23151 0.23538 0.24096 0.24543 0.25673 0.25849 0.26034 0.26452 0.27934 0.28151 0.28788 0.28995 0.29256 0.30490 0.31787 0.32154 0.32769 0.32958 0.33271 0.33636 0.34337 0.34758 0.35613 0.35873 0.36081 0.36459 0.36827 0.37018 0.37523 0.38018 0.38761 0.38967 0.39522 0.39794 0.40507 0.40844 0.41526 0.41794 0.42321 0.43511 0.44090 0.45061 0.45251 0.46236 0.46991 0.47766 0.48032 0.48657 0.50404 0.50782 0.51262 0.52389 0.54258 0.55030 0.55755 0.57306 0.57707 0.59237 0.61512 0.61901 0.61976 0.63780 0.65148 0.66469 0.66972 0.67701 0.69755 0.69815 0.72861 0.74522 0.76084 0.77196 0.80560 0.82852 0.83439 0.84717 0.86068 0.87238 0.90557 0.92200 0.92470 0.93275 0.93884 0.95702 0.97560 0.98310 0.98824 0.99921 1.00155 1.00916 1.02078 1.04079 1.04785 1.05892 1.08302 1.09707 1.11942 1.13012 1.13480 1.13660 1.14184 1.15642 1.17053 1.18415 1.19051 1.20333 1.24731 1.25192 1.25729 1.28198 1.30690 1.31525 1.34494 1.36584 1.41653 1.46918 1.49119 1.53415 1.60080 5.13749 5.16443 5.26266 7.51083 22.27859 22.34366 22.49869 22.54172 22.55027 22.56652 22.56813 22.58834 22.59464 22.63011 22.65226 22.65990 22.66778 22.67786 22.69948 22.70197 22.77826 22.78547 31.53696 31.58242 191.77827 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 S N N 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 0.221812 -0.277923 -0.086223 -0.043990 -0.450950 -0.368444 -0.714417 0.493471 0.487961 -0.354283 -0.363961 -0.335635 -0.329614 -0.629534 -0.614915 -0.266110 -0.267189 -0.239040 -0.245231 -0.254614 -0.256249 0.243441 0.203744 0.222635 0.174304 0.206112 0.236139 0.243395 0.188949 0.240876 0.249381 0.220880 0.236398 0.185224 0.226246 0.222184 0.185315 0.246696 0.247496 0.226408 0.226771 0.231227 0.231257 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 S N N C C C C C C C C C C C C C C C C C C 0.221812 -0.277923 -0.086223 0.199451 -0.024570 0.011972 -0.045934 0.493471 0.487961 -0.354283 -0.363961 -0.094759 -0.080233 0.012967 0.018829 -0.019414 -0.019693 -0.012632 -0.018460 -0.023387 -0.024991 0.00000 8.34502442e-01 -2.20529843e-01 -8.42389742e-01 2.48820842e+02 3.28449061e+01 2.72286500e+02 -3.05886297e+01 1.05947703e+01 1.59125110e+02 -6.4254 -4.3770 -0.0026 -0.0016 -0.0016 5.4891 19.2904 30.6578 39.3064 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9597 30.6521 39.2776 55.5201 65.0823 92.7735 124.4818 134.8282 157.2489 185.5258 197.2782 206.6290 220.2477 233.2086 237.9787 276.0395 309.0315 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