Gaussian 09 GINC-KIMIK2027 CBGUSER 000052742 EM64L-G09RevD.01 18-May-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 316.1776999999998 0 1 AuxInfo=1/0/N:22,23,24,15,18,20,21,17,10,12,16,8,9,19,14,11,13,6,7,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1,23.1/rA:38OO1OO1OO1O1CC3C3C3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s2s8;s11;s1s9;s3s9;s10;s13;s4s12s15;s14;s5s16s18;s6s12;s7s16;s18;s20;s21;s8;s12;s15;s22;s22;s22;s23;s23;s23;s3;s24;s24;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27131.inp" -scrdir="/scratch/" chk=000052742.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000052742 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 5 5 6 7 8 8 8 8 9 9 10 11 12 12 12 13 14 15 15 16 16 18 18 20 21 22 22 22 23 23 23 24 24 24 10 13 11 14 34 17 19 38 20 21 9 10 11 25 13 14 15 12 17 20 26 16 18 17 27 19 21 19 22 23 24 28 29 30 31 32 33 35 36 37 1.3968 1.3773 1.2288 1.358 0.9715 1.2305 1.3662 0.9688 1.2301 1.2468 1.489 1.5092 1.5058 1.0955 1.3982 1.3818 1.3359 1.527 1.5272 1.4982 1.0986 1.3792 1.3984 1.4855 1.0829 1.3959 1.4551 1.4071 1.4968 1.5047 1.5245 1.0954 1.0956 1.0945 1.0928 1.0923 1.0937 1.0925 1.0931 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 14 19 9 9 9 10 10 11 8 8 13 1 1 8 2 2 8 11 11 11 17 17 20 1 1 9 3 3 9 10 10 17 13 13 19 4 4 12 14 14 19 5 5 16 6 6 12 7 7 16 18 18 18 28 28 29 20 20 20 31 31 32 21 21 21 35 35 36 1 3 5 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 34 38 10 11 25 11 25 25 13 14 14 8 15 15 8 12 12 17 20 26 20 26 26 9 16 16 9 18 18 17 27 27 19 21 21 12 15 15 19 22 22 16 18 18 12 23 23 16 24 24 28 29 30 29 30 30 31 32 33 32 33 33 35 36 37 36 37 37 106.4978 109.5851 111.8006 100.3088 118.3328 109.9931 106.6269 110.9154 110.1203 108.6552 130.7325 120.5073 111.0869 122.6232 125.8075 123.2059 122.2723 114.4168 113.2509 112.2664 106.2235 111.5353 105.166 107.8467 112.0707 125.4917 122.4315 120.8964 121.0428 118.0473 118.3821 122.7077 118.7315 117.3306 120.9246 121.7444 121.8813 119.2194 118.8883 120.8941 119.5296 119.5747 119.7083 119.5098 120.7818 121.6383 121.6405 116.7211 121.4326 118.3229 120.2445 110.4336 110.4642 112.9854 109.6508 106.699 106.4475 109.575 110.1571 109.565 110.1488 108.7673 108.6009 109.9608 111.1088 108.6456 111.1106 108.982 106.9337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 10 10 34 34 38 38 10 10 11 11 25 25 9 9 11 11 25 25 9 9 10 10 25 25 8 8 14 14 8 8 13 13 1 1 8 8 2 2 2 8 8 8 11 11 20 20 26 26 11 11 17 17 26 26 1 1 9 9 3 3 9 9 10 10 27 27 13 13 21 21 13 13 19 19 14 14 22 22 14 14 14 19 19 19 6 6 6 12 12 12 7 7 7 16 16 16 1 1 1 1 3 3 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 10 10 13 13 14 14 19 19 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 12 12 17 17 17 17 17 17 20 20 20 20 20 20 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 21 21 21 21 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 8 15 9 16 9 18 16 18 13 14 13 14 13 14 1 15 1 15 1 15 2 12 2 12 2 12 1 16 1 16 3 18 3 18 17 27 17 27 17 20 26 17 20 26 4 15 4 15 4 15 6 23 6 23 6 23 19 21 19 21 19 22 19 22 4 12 4 12 5 18 5 18 7 24 7 24 5 16 5 16 28 29 30 28 29 30 31 32 33 31 32 33 35 36 37 35 36 37 -10.5612 161.8924 4.4521 -174.6599 2.4617 -176.1778 -178.798 1.0699 -8.8774 174.9221 -124.249 59.5504 108.0135 -68.187 11.9258 -160.2352 135.8259 -36.3351 -104.2765 83.5625 -17.4589 166.1956 -129.3717 54.2828 110.2185 -66.127 3.3492 -177.5074 -179.9919 -0.8486 -1.8155 176.8638 -177.6366 1.0426 -168.1418 6.9334 3.1678 178.2431 141.5503 14.1318 -103.5161 -42.0661 -169.4846 72.8675 -172.0462 6.7373 -44.2461 134.5373 72.3902 -108.8264 94.4085 -85.6975 -33.919 145.975 -148.913 30.9811 179.2053 -0.5588 0.1804 -179.5837 178.0511 -1.4811 -0.6261 179.8417 -168.2372 12.9464 16.488 -162.3284 -179.8884 0.2454 -0.1264 -179.9926 149.9742 -30.0102 -29.7793 150.2363 -179.8859 -0.0195 -0.354 179.5125 117.9558 -120.5729 -1.458 -61.5826 59.8887 179.0036 116.3274 -122.3422 -2.9317 -63.5666 57.7637 177.1743 -90.3516 146.2155 28.8432 89.6333 -33.7996 -151.1719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 228 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 38 38 38 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= 77574 LenC2= 12717 LenP2D= 40566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.12D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00323 0.00457 0.00741 0.00777 0.00976 0.01063 0.01424 0.01563 0.01624 0.01689 0.01898 0.01933 0.02030 0.02069 0.02115 0.02133 0.02147 0.02198 0.02256 0.02463 0.02806 0.03185 0.03616 0.03798 0.04837 0.05417 0.05831 0.06249 0.07004 0.07091 0.07139 0.07212 0.07326 0.07386 0.07526 0.08380 0.14808 0.15818 0.15962 0.15980 0.15992 0.16003 0.16023 0.16077 0.16097 0.16135 0.16265 0.16490 0.17373 0.19098 0.20050 0.21790 0.22293 0.23124 0.23324 0.23750 0.24585 0.24927 0.25000 0.25013 0.25106 0.25225 0.25436 0.25792 0.25831 0.27121 0.28346 0.28797 0.29803 0.29996 0.31153 0.31314 0.32172 0.32808 0.33180 0.33383 0.33978 0.34192 0.34232 0.34271 0.34345 0.34361 0.34439 0.34474 0.34552 0.34620 0.35150 0.35796 0.38131 0.39643 0.41847 0.43712 0.44344 0.45323 0.45480 0.46928 0.49980 0.50918 0.51463 0.53482 0.55999 0.59950 0.62465 0.84990 0.88044 0.88924 0.90686 RFO step: Lambda=-2.01227418D-07. 1 2 3 0.00137320 0.00000194 0.00000000 0.00000168 0.00000091 0.00000091 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 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 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 2.63933 2.74399 2.38935 2.61801 1.91617 2.39546 2.63098 1.87272 2.36361 2.38220 2.86718 2.86827 2.87556 2.11541 2.65423 2.66639 2.57700 2.86904 2.95855 2.99191 2.08789 2.65476 2.68719 2.76915 2.06470 2.72219 2.85155 2.69092 2.86423 2.85484 2.88392 2.09572 2.09539 2.07899 2.08948 2.09280 2.07963 2.08780 2.08757 2.08071 1.87121 1.93583 1.93249 1.77869 2.12553 1.89600 1.97696 1.87426 1.80183 1.88536 2.30811 2.08549 1.92130 2.18379 2.17803 2.10199 2.12365 2.05560 2.04343 1.91384 1.90772 1.83644 1.88881 1.86504 1.92790 2.16468 2.18990 2.14016 2.06788 2.07506 2.07091 2.14347 2.06734 1.97721 2.16468 2.14066 2.06782 2.15767 2.04859 2.07780 2.10092 2.10445 2.03318 2.08943 2.16023 2.09922 2.18064 2.00295 2.11684 2.10689 2.05945 1.95811 1.95703 1.91300 1.89072 1.86996 1.87096 1.91994 1.90839 1.92718 1.86853 1.93364 1.90506 1.92629 1.94778 1.89523 1.86798 1.90393 1.92231 -0.20286 2.95043 0.04646 -3.05676 -0.26417 2.89131 3.13118 -0.03749 -0.23212 3.01161 -2.45359 0.79014 1.74303 -1.29643 0.26752 -2.88571 2.58159 -0.57165 -1.72378 1.40617 -0.68087 2.52656 -2.81121 0.39621 1.45076 -1.62500 0.12692 -3.05373 -3.10149 0.00104 -0.12464 3.00301 3.12857 -0.02697 -2.96773 0.11476 0.18723 -3.01347 -3.00094 1.19279 -0.84635 0.07395 -2.01550 2.22854 2.81321 -0.46767 -1.33985 1.66245 0.64900 -2.63189 0.55405 -2.61532 -1.65793 1.45588 2.61985 -0.54952 3.12479 0.02086 0.02736 -3.07658 -3.13290 0.00341 0.02205 -3.12482 -2.94279 0.34590 0.25531 -2.73919 3.08130 -0.03199 -0.09736 3.07253 2.53720 -0.60705 -0.56331 2.57562 -3.10375 0.00868 0.04313 -3.12762 2.03062 -2.12016 -0.04448 -1.11633 1.01608 3.09175 2.31899 -1.91691 0.17944 -0.79334 1.25395 -2.93289 -1.86883 2.33954 0.21736 1.27540 -0.79941 -2.92159 0.00003 0.00002 0.00000 -0.00003 -0.00011 -0.00002 -0.00003 0.00001 -0.00014 0.00008 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00005 -0.00001 -0.00002 0.00013 0.00004 0.00007 0.00002 0.00001 0.00001 0.00003 0.00000 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00009 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00003 0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00006 -0.00004 0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 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0.00000 0.00001 0.00122 0.00068 0.00115 0.00061 0.00007 0.00006 0.00003 0.00001 -0.00037 -0.00033 -0.00035 -0.00033 -0.00028 -0.00030 0.00068 0.00065 0.00052 0.00127 0.00124 0.00110 -0.00034 -0.00040 -0.00031 0.00020 0.00013 0.00023 0.00002 0.00004 0.00001 0.00003 -0.00008 0.00002 -0.00003 0.00003 -0.00014 0.00005 -0.00002 0.00003 0.00008 0.00002 0.00002 0.00001 -0.00001 -0.00015 -0.00010 0.00057 0.00000 0.00011 -0.00001 -0.00001 0.00000 0.00007 -0.00002 0.00003 -0.00001 -0.00005 0.00006 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00003 0.00000 0.00002 0.00000 -0.00010 -0.00009 -0.00006 0.00002 0.00005 0.00000 -0.00002 0.00000 0.00006 -0.00007 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00012 0.00000 -0.00007 -0.00006 0.00003 -0.00001 -0.00006 0.00005 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00007 -0.00006 -0.00006 0.00008 -0.00002 0.00006 -0.00008 0.00008 -0.00001 0.00000 0.00000 0.00003 -0.00006 0.00003 0.00008 0.00010 -0.00018 0.00002 -0.00019 0.00017 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0.00000 -0.00010 0.00008 -0.00004 0.00004 -0.00025 0.00010 -0.00003 0.00005 0.00001 0.00012 0.00005 0.00004 0.00006 -0.00002 -0.00048 0.00086 0.00009 0.00018 0.00002 0.00005 0.00002 0.00014 -0.00005 0.00004 0.00005 0.00004 0.00012 0.00003 0.00005 0.00000 0.00001 0.00002 0.00005 -0.00003 0.00003 0.00004 0.00005 -0.00016 -0.00013 -0.00007 0.00012 0.00003 0.00001 -0.00009 -0.00002 0.00011 -0.00016 0.00003 -0.00002 0.00000 0.00002 0.00005 -0.00003 -0.00001 0.00015 -0.00005 0.00001 0.00008 0.00018 -0.00043 -0.00012 0.00014 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00012 -0.00010 -0.00006 0.00008 -0.00002 0.00015 -0.00028 0.00017 0.00001 -0.00002 0.00001 0.00010 -0.00013 0.00003 0.00000 0.00028 -0.00029 0.00007 -0.00026 0.00019 0.00003 0.00004 -0.00006 0.00000 -0.00001 0.00000 -0.00008 -0.00013 0.00007 0.00012 0.00009 -0.00007 0.00020 0.00005 -0.00019 0.00000 0.00003 -0.00008 -0.00003 -0.00008 -0.00011 -0.00018 0.00039 0.00036 0.00007 0.00013 -0.00022 0.00000 -0.00026 -0.00004 -0.00034 -0.00012 0.00014 0.00018 0.00025 0.00029 0.00017 0.00022 0.00015 0.00005 0.00013 0.00004 0.00025 0.00015 0.00022 0.00029 0.00002 0.00009 -0.00039 -0.00036 -0.00015 -0.00012 -0.00002 -0.00001 -0.00007 -0.00006 -0.00056 -0.00074 -0.00020 -0.00046 -0.00064 -0.00010 0.00032 0.00063 0.00042 0.00073 0.00005 0.00036 -0.00010 -0.00077 -0.00030 -0.00097 -0.00036 -0.00103 0.00011 0.00000 0.00004 -0.00008 0.00005 0.00007 0.00002 0.00004 -0.00001 -0.00038 -0.00002 -0.00039 -0.00008 -0.00014 0.00004 -0.00002 0.00281 0.00273 0.00268 0.00260 0.00005 0.00011 0.00003 0.00010 -0.00093 -0.00088 -0.00090 -0.00092 -0.00086 -0.00089 0.00086 0.00088 0.00076 0.00157 0.00159 0.00147 0.00053 0.00038 0.00057 0.00061 0.00046 0.00065 2.63941 2.74401 2.38931 2.61801 1.91607 2.39554 2.63094 1.87276 2.36336 2.38230 2.86715 2.86832 2.87557 2.11553 2.65428 2.66644 2.57706 2.86903 2.95807 2.99277 2.08799 2.65494 2.68721 2.76919 2.06472 2.72233 2.85151 2.69096 2.86428 2.85488 2.88404 2.09575 2.09544 2.07899 2.08950 2.09282 2.07968 2.08777 2.08760 2.08075 1.87126 1.93567 1.93237 1.77862 2.12565 1.89603 1.97697 1.87417 1.80181 1.88547 2.30796 2.08552 1.92129 2.18379 2.17804 2.10204 2.12362 2.05559 2.04357 1.91380 1.90773 1.83652 1.88899 1.86461 1.92779 2.16482 2.18988 2.14017 2.06786 2.07507 2.07088 2.14359 2.06725 1.97715 2.16476 2.14064 2.06797 2.15739 2.04876 2.07781 2.10090 2.10446 2.03328 2.08931 2.16025 2.09922 2.18092 2.00266 2.11691 2.10663 2.05964 1.95814 1.95707 1.91294 1.89072 1.86995 1.87096 1.91986 1.90827 1.92725 1.86865 1.93373 1.90499 1.92649 1.94783 1.89504 1.86798 1.90397 1.92223 -0.20289 2.95035 0.04634 -3.05693 -0.26377 2.89167 3.13125 -0.03736 -0.23234 3.01161 -2.45384 0.79011 1.74268 -1.29655 0.26766 -2.88553 2.58184 -0.57135 -1.72361 1.40638 -0.68072 2.52661 -2.81108 0.39625 1.45101 -1.62485 0.12714 -3.05344 -3.10148 0.00113 -0.12503 3.00265 3.12842 -0.02708 -2.96774 0.11474 0.18717 -3.01353 -3.00150 1.19206 -0.84655 0.07349 -2.01613 2.22845 2.81353 -0.46704 -1.33944 1.66318 0.64905 -2.63152 0.55395 -2.61609 -1.65824 1.45491 2.61950 -0.55054 3.12491 0.02085 0.02740 -3.07666 -3.13285 0.00348 0.02207 -3.12479 -2.94279 0.34553 0.25529 -2.73958 3.08122 -0.03213 -0.09732 3.07251 2.54001 -0.60432 -0.56063 2.57822 -3.10370 0.00880 0.04317 -3.12752 2.02969 -2.12103 -0.04538 -1.11725 1.01521 3.09087 2.31985 -1.91603 0.18020 -0.79177 1.25554 -2.93142 -1.86830 2.33991 0.21793 1.27601 -0.79896 -2.92094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000024 0.009027 0.001373 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.103191e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 4 5 5 6 7 8 8 8 8 9 9 10 11 12 12 12 13 14 15 15 16 16 18 18 20 21 22 22 22 23 23 23 24 24 24 10 13 11 14 34 17 19 38 20 21 9 10 11 25 13 14 15 12 17 20 26 16 18 17 27 19 21 19 22 23 24 28 29 30 31 32 33 35 36 37 1.3967 1.4521 1.2644 1.3854 1.014 1.2676 1.3923 0.991 1.2508 1.2606 1.5172 1.5178 1.5217 1.1194 1.4046 1.411 1.3637 1.5182 1.5656 1.5833 1.1049 1.4048 1.422 1.4654 1.0926 1.4405 1.509 1.424 1.5157 1.5107 1.5261 1.109 1.1088 1.1002 1.1057 1.1075 1.1005 1.1048 1.1047 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 10 14 19 9 9 9 10 10 11 8 8 13 1 1 8 2 2 8 11 11 11 17 17 20 1 1 9 3 3 9 10 10 17 13 13 19 4 4 12 14 14 19 5 5 16 6 6 12 7 7 16 18 18 18 28 28 29 20 20 20 31 31 32 21 21 21 35 35 36 1 3 5 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 34 38 10 11 25 11 25 25 13 14 14 8 15 15 8 12 12 17 20 26 20 26 26 9 16 16 9 18 18 17 27 27 19 21 21 12 15 15 19 22 22 16 18 18 12 23 23 16 24 24 28 29 30 29 30 30 31 32 33 32 33 33 35 36 37 36 37 37 107.2126 110.9151 110.7237 101.9115 121.7837 108.633 113.2713 107.3873 103.2374 108.0234 132.245 119.4898 110.0826 125.1221 124.7917 120.4349 121.6764 117.7774 117.0797 109.6552 109.3044 105.2202 108.221 106.8587 110.4607 124.0272 125.4719 122.6223 118.4807 118.8924 118.6542 122.8118 118.4501 113.2856 124.0268 122.6509 118.4772 123.6256 117.3754 119.0494 120.374 120.5759 116.4928 119.7157 123.7719 120.2765 124.9415 114.7608 121.2858 120.716 117.998 112.1915 112.1298 109.607 108.3303 107.1407 107.1983 110.0043 109.3428 110.4194 107.0589 110.7893 109.1518 110.3683 111.5997 108.5889 107.0276 109.0873 110.1401 -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|-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 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 13 13 10 10 34 34 38 38 10 10 11 11 25 25 9 9 11 11 25 25 9 9 10 10 25 25 8 8 14 14 8 8 13 13 1 1 8 8 2 2 2 8 8 8 11 11 20 20 26 26 11 11 17 17 26 26 1 1 9 9 3 3 9 9 10 10 27 27 13 13 21 21 13 13 19 19 14 14 22 22 14 14 14 19 19 19 6 6 6 12 12 12 7 7 7 16 16 1 1 1 1 3 3 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 10 10 13 13 14 14 19 19 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 12 12 17 17 17 17 17 17 20 20 20 20 20 20 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 21 21 21 21 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 8 15 9 16 9 18 16 18 13 14 13 14 13 14 1 15 1 15 1 15 2 12 2 12 2 12 1 16 1 16 3 18 3 18 17 27 17 27 17 20 26 17 20 26 4 15 4 15 4 15 6 23 6 23 6 23 19 21 19 21 19 22 19 22 4 12 4 12 5 18 5 18 7 24 7 24 5 16 5 16 28 29 30 28 29 30 31 32 33 31 32 33 35 36 37 35 36 -11.6228 169.047 2.6617 -175.1393 -15.1357 165.6599 179.4037 -2.1481 -13.2995 172.5523 -140.5801 45.2718 99.8682 -74.2799 15.328 -165.3391 147.9142 -32.7529 -98.7654 80.5674 -39.011 144.7611 -161.0707 22.7013 83.1223 -93.1057 7.272 -174.9659 -177.7024 0.0597 -7.1415 172.0598 179.2537 -1.5451 -170.0383 6.575 10.7278 -172.6589 -171.9413 68.3421 -48.4922 4.2371 -115.4795 127.6862 161.1852 -26.7956 -76.768 95.2511 37.1848 -150.796 31.7445 -149.8469 -94.9926 83.416 150.1065 -31.4849 179.0374 1.195 1.5674 -176.275 -179.5021 0.1955 1.2633 -179.0391 -168.6092 19.8189 14.6279 -156.944 176.5457 -1.833 -5.5781 176.0432 145.3708 -34.7815 -32.2753 147.5724 -177.8317 0.4975 2.4713 -179.1994 116.346 -121.476 -2.5485 -63.9611 58.2169 177.1444 132.8683 -109.8308 10.2814 -45.4551 71.8458 -168.042 -107.0763 134.0456 12.4539 73.075 -45.8031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.1776999999998 AuxInfo=1/0/N:22,23,24,15,18,20,21,17,10,12,16,8,9,19,14,11,13,6,7,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1,23.1/rA:38OO1OO1OO1O1CC3C3C3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s2s8;s11;s1s9;s3s9;s10;s13;s4s12s15;s14;s5s16s18;s6s12;s7s16;s18;s20;s21;s8;s12;s15;s22;s22;s22;s23;s23;s23;s3;s24;s24;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.322353 0.000000 4.683003 2.959754 0.000000 4.737358 4.688748 6.936143 0.000000 4.833200 6.511580 4.795291 9.297573 0.000000 5.710610 3.464399 6.388648 2.969569 9.272010 0.000000 4.089786 7.161119 6.405346 8.674922 2.684619 9.076260 0.000000 2.397069 2.409096 3.051156 4.139912 5.600200 4.554772 5.888043 0.000000 2.301967 2.920511 2.383371 5.493707 4.136652 5.624698 4.753649 1.489035 0.000000 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5.911836 7.009854 3.052304 4.370166 6.226360 4.594788 4.556953 3.299857 6.510485 5.851445 6.586775 0.000000 2.432896 7.061447 6.788060 6.643524 4.994219 6.554683 3.071182 4.805672 4.424133 3.719296 6.100179 6.515047 3.070494 5.474224 4.320370 2.983913 5.774058 5.465685 4.397458 6.983384 2.173316 6.884332 8.251990 1.104817 5.236622 7.503059 4.030692 7.215317 7.200101 7.609328 8.245600 9.076595 8.602093 6.948412 0.000000 2.954223 7.251200 6.535542 7.374101 4.463322 7.516638 3.227454 4.924360 4.379966 4.204423 6.405191 7.072314 3.122138 5.231359 5.045999 2.810298 6.441147 5.070392 3.996318 7.835689 2.188734 6.385157 9.176054 1.104692 5.034149 7.947999 4.959649 6.458811 6.864413 7.152634 9.165982 9.869314 9.680212 6.846782 1.776446 0.000000 3.997006 8.469656 7.714265 8.405074 4.744919 8.185368 2.531847 6.236474 5.568543 5.355797 7.622463 8.197460 4.177968 6.340515 6.070983 3.501857 7.522217 5.951007 4.644297 8.689397 2.147707 7.175722 10.001229 1.101064 6.561554 9.170989 5.791117 7.294486 7.402488 8.067450 10.030134 10.801164 10.335298 8.069387 1.796818 1.808396 0.000000 5.711689 7.112664 4.787972 10.119665 0.991001 8.135875 3.703820 6.145445 4.636117 6.607234 7.150771 8.485029 4.349169 3.881966 7.939542 3.256051 8.867029 2.468642 1.974064 8.879724 3.865125 2.351813 10.379751 5.244016 6.513017 9.299304 8.458263 2.256361 2.204252 3.448215 10.914920 10.745199 10.751276 5.697838 5.966726 5.389403 5.722400 0.000000 0.4133392 0.1588589 0.1278127 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= 257 257 257 257 257 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 77574 LenC2= 12711 LenP2D= 40445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.45D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 258 258 258 258 258 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1180.69349003613 -1180.70450004027 -0.011010004136 -1178.13162291484 2.572877125435 -1180.92764049686 -2.796017582025 -1181.14615196594 -0.218511469083 -1181.23451065724 -0.088358691297 -1181.25907210974 -0.024561452498 -1181.26031609147 -0.001243981727 -1181.26056579800 -0.000249706538 -1181.26061185346 -0.000046055454 -1181.26062190816 -0.000010054701 -1181.26062505533 -0.000003147175 -1181.26055770743 0.000067347902 -1181.26053624551 0.000021461917 -1181.26056050548 -0.000024259966 -1181.26056140315 -0.000000897670 -1181.26056147439 -0.000000071237 -1181.26056152772 -0.000000053335 -1181.26056153233 -0.000000004611 -1181.26056153281 -0.000000000472 -1181.26056153287 -0.000000000067 -1181.26056153287 0.000000000000 -1181.26056153 22 1.177698537492e+03 -6.916194509487e+03 2.480346237819e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.79381465e-02 1.91909212e+00 2.47022720e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 8 8 8 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 -0.011527132 -0.024469556 0.002385547 0.006230348 0.030328093 -0.022946644 0.007504839 0.028177605 0.005932465 -0.041643364 -0.018169806 0.000927618 0.010025028 -0.020577203 -0.002455903 -0.002783328 -0.018713762 -0.029842264 0.021256432 -0.000188095 -0.018062146 0.006596614 -0.006504781 -0.001585085 -0.003658449 -0.011681387 -0.001601018 0.006257958 -0.004235215 -0.000819718 -0.020277667 -0.010781820 0.018104149 0.016440976 -0.004567140 0.012921083 0.007658424 0.034682249 0.005157753 0.009771095 -0.017005422 -0.002390162 -0.020112487 0.003506365 -0.001638190 0.003627664 -0.022197363 0.000751201 0.038701134 -0.012927484 0.003380513 0.002092945 0.020560249 0.000341561 -0.008065481 0.021773395 -0.000488368 -0.015117542 0.020795211 0.002709734 0.004192734 -0.025481812 0.001378760 0.001288298 0.004334797 -0.000215123 -0.002104667 -0.000002415 -0.004771241 0.005657584 0.005004090 0.007216274 -0.007266897 0.000412936 0.010456962 -0.000684393 0.003666484 0.008519458 -0.001450120 -0.006246694 -0.000534290 0.008474774 0.003185594 0.004266750 0.005567773 0.003708194 -0.006905142 -0.004414226 0.000304093 0.001242405 -0.003487825 0.001559764 0.008962488 0.004724547 0.006750194 0.004283688 -0.002988612 0.000864782 -0.003375055 -0.016688650 0.003555880 -0.001156007 -0.006617737 -0.003879032 -0.000677530 -0.008510425 -0.001415069 0.004557224 0.004812515 -0.002673062 -0.004343428 0.006517322 0.018547144 0.000311680 0.041643364 0.012450516 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1181.30262335044 -1181.30269188344 -0.000068533004 -1181.30269114587 0.000000737569 -1181.30269249179 -0.000001345920 -1181.30269775391 -0.000005262122 -1181.30269744788 0.000000306030 -1181.30269801844 -0.000000570561 -1181.30269825510 -0.000000236651 -1181.30269830650 -0.000000051401 -1181.30269830995 -0.000000003456 -1181.30269831006 -0.000000000112 -1181.30269831009 -0.000000000020 -1181.30269831012 -0.000000000030 -1181.30269831 13 1.175991427332e+03 -6.872201586739e+03 2.459586776215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.861040 -18.823595 -18.807396 -18.797959 -18.794689 -18.781301 -18.749545 -10.057204 -10.034394 -10.026530 -10.025373 -10.000695 -9.998728 -9.996966 -9.993716 -9.984403 -9.966543 -9.945957 -9.942921 -9.938523 -9.935829 -9.921586 -9.912583 -9.892946 -1.048374 -1.020530 -0.994059 -0.992701 -0.981649 -0.976045 -0.945533 -0.817464 -0.808870 -0.756625 -0.744740 -0.728151 -0.696879 -0.685524 -0.668409 -0.651854 -0.611605 -0.597567 -0.573309 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13239 0.85923 0.95433 0.91670 0.99978 1.17221 1.24302 0.20123 0.34425 0.43824 1.13251 0.85917 0.97217 0.88075 1.32009 1.06620 0.98914 0.44266 0.19644 0.36545 1.13226 0.85948 0.94350 0.89531 1.09720 1.10740 1.26354 0.27393 0.34615 0.49716 1.13255 0.85911 0.97728 0.87150 1.10625 1.27924 0.97448 0.26660 0.39867 0.35223 1.13231 0.85939 0.95245 0.89633 1.02960 1.13902 1.28532 0.26328 0.31770 0.49232 1.13257 0.85909 0.98239 0.85803 1.23304 0.95451 1.17320 0.33892 0.34203 0.29108 1.13257 0.85911 0.98007 0.87124 0.99736 1.35412 1.00522 0.27671 0.43611 0.27154 1.17419 0.81391 0.72175 0.66919 0.88629 0.87506 0.92853 0.06590 0.11152 0.23542 1.17414 0.81394 0.73458 0.38063 0.86804 0.91370 0.88595 -0.01487 -0.01125 0.18649 1.17452 0.81384 0.78260 0.29260 0.83926 0.88154 0.78024 -0.09605 -0.07494 0.11479 1.17469 0.81370 0.79641 0.36460 0.93011 0.85983 0.63738 0.00551 0.01861 0.14020 1.17427 0.81390 0.72171 0.71648 0.88974 0.88084 0.89195 0.12079 0.10011 0.13210 1.17442 0.81362 0.76431 0.42372 0.88922 0.79019 0.85787 -0.11422 0.10726 0.17628 1.17441 0.81378 0.76587 0.39194 0.91925 0.81492 0.80399 0.09664 0.12293 0.15261 1.17425 0.81408 0.73824 0.60177 0.88386 0.94409 0.83490 0.16626 0.16891 0.25100 1.17423 0.81390 0.73879 0.48856 0.88635 0.89983 0.85815 -0.12935 -0.05048 0.20587 1.17461 0.81386 0.78792 0.35417 0.88092 0.87721 0.70912 0.03894 -0.03041 0.16744 1.17425 0.81398 0.74003 0.40545 0.88872 0.88941 0.84529 -0.02881 -0.09982 0.23005 1.17445 0.81377 0.76676 0.42077 0.76990 0.94812 0.80162 0.02608 0.05515 0.16520 1.17474 0.81379 0.79866 0.35540 0.91577 0.65768 0.84214 0.02658 0.15609 0.03801 1.17463 0.81381 0.78891 0.35441 0.75847 0.91358 0.78048 0.14218 0.07266 0.08396 1.17415 0.81434 0.71615 0.75828 0.92133 0.89766 0.92354 0.25990 0.20519 0.20794 1.17417 0.81429 0.72702 0.72225 0.85337 0.93518 0.95936 0.13208 0.20510 0.24819 1.17421 0.81426 0.72816 0.71146 0.94144 0.87978 0.91501 0.21252 0.17469 0.20706 0.49489 0.18855 0.50051 0.19927 0.50308 0.20751 0.50605 0.26011 0.50616 0.25819 0.50382 0.19123 0.49863 0.21332 0.50009 0.25086 0.50448 0.23540 0.44909 0.16130 0.50213 0.24035 0.50607 0.26177 0.50575 0.24220 0.48123 0.14069 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 O O O O O O O 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 -0.261363 -0.224577 -0.415910 -0.217913 -0.367742 -0.164863 -0.184040 -0.481769 0.068641 0.491619 0.258972 -0.441878 0.117334 -0.056342 -0.577362 0.114167 0.226202 0.141442 0.058168 0.221139 0.116899 -0.878476 -0.771005 -0.758594 0.316559 0.300217 0.289407 0.233839 0.235653 0.304948 0.288045 0.249049 0.260124 0.389602 0.257524 0.232161 0.252050 0.378073 0.00000 -7.85920227e-01 8.81879700e-01 1.52977068e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9976 2.2415 3.8883 4.9126 -138.4213 -140.2447 -144.9179 6.0853 10.6922 -2.6910 2.7734 0.9499 -3.7233 6.0853 10.6922 -2.6910 -73.0098 -92.1420 -22.2400 28.0874 126.1362 -4.2718 -22.4692 -11.0227 -24.5205 -45.2431 -7292.8855 -2653.6968 -743.0866 137.1995 617.0358 42.3625 -121.4288 248.0817 -94.1909 -1642.6715 -1489.3436 -603.5287 -83.8008 111.4119 35.1431 0 -1181.3026983 5.954E-9 4.384E-5 2.0619322,0.7062364,-2.7681686,4.5242494,7.949364,-2.0006928 C01 [X(C17H14O7)] -0.7859202 0.8818797 1.5297707 @ -0.000007368 0.000000367 -0.000009215 -0.000009117 0.000000850 0.000014266 -0.000087051 0.000022801 0.000003362 0.000025899 -0.000004814 0.000015979 -0.000030344 -0.000001284 0.000002941 -0.000069887 -0.000044330 0.000126086 0.000062793 -0.000025346 -0.000050035 0.000004927 0.000050451 0.000032630 -0.000020850 -0.000041465 -0.000007920 0.000025238 0.000017852 0.000007624 -0.000005826 -0.000000400 -0.000011761 0.000120435 -0.000053568 0.000131884 -0.000015767 -0.000020564 0.000021041 -0.000039625 0.000014319 0.000016862 -0.000029226 -0.000034702 0.000022964 0.000050650 -0.000002483 -0.000028795 -0.000041669 0.000042641 -0.000071543 -0.000012064 0.000017488 0.000001232 0.000060826 -0.000017977 -0.000040615 0.000028913 0.000105658 -0.000252952 -0.000051843 0.000055843 0.000062616 0.000002243 0.000011809 -0.000001860 -0.000033539 -0.000007983 0.000026410 -0.000062483 -0.000026507 -0.000027246 0.000000502 -0.000008634 0.000024516 -0.000030786 0.000022279 0.000011319 -0.000017055 -0.000009908 -0.000001627 0.000012034 0.000003654 0.000011379 0.000011462 -0.000001279 -0.000017343 0.000001097 -0.000007047 -0.000003083 0.000005961 -0.000016219 0.000014457 0.000013431 0.000006546 -0.000001724 -0.000010083 -0.000001868 -0.000012069 0.000112978 -0.000039149 -0.000020510 0.000009092 -0.000008166 0.000002132 0.000006280 -0.000004309 0.000009951 0.000018782 -0.000005689 -0.000004353 0.000001042 0.000011134 0.000003000 316.1776999999998 AuxInfo=1/0/N:22,23,24,15,18,20,21,17,10,12,16,8,9,19,14,11,13,6,7,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1,23.1/rA:38OO1OO1OO1O1CC3C3C3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s2s8;s11;s1s9;s3s9;s10;s13;s4s12s15;s14;s5s16s18;s6s12;s7s16;s18;s20;s21;s8;s12;s15;s22;s22;s22;s23;s23;s23;s3;s24;s24;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000052742 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H14O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 316.1776999999998 0 1 AuxInfo=1/0/N:22,23,24,15,18,20,21,17,10,12,16,8,9,19,14,11,13,6,7,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1,23.1/rA:38OO1OO1OO1O1CC3C3C3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s2s8;s11;s1s9;s3s9;s10;s13;s4s12s15;s14;s5s16s18;s6s12;s7s16;s18;s20;s21;s8;s12;s15;s22;s22;s22;s23;s23;s23;s3;s24;s24;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28323.inp" -scrdir="/scratch/" chk=000052742-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000052742 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000245 0.000052 0.199158 0.027971 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.365552e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2055.3206914547 268 632 268 86 86 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 38 38 38 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 0 316.1776999999998 AuxInfo=1/0/N:22,23,24,15,18,20,21,17,10,12,16,8,9,19,14,11,13,6,7,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1,23.1/rA:38OO1OO1OO1O1CC3C3C3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s2s8;s11;s1s9;s3s9;s10;s13;s4s12s15;s14;s5s16s18;s6s12;s7s16;s18;s20;s21;s8;s12;s15;s22;s22;s22;s23;s23;s23;s3;s24;s24;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.667676 0.000000 4.797353 2.732710 0.000000 4.847625 4.823454 7.050646 0.000000 4.921954 6.917939 4.847729 9.499946 0.000000 4.606116 3.270722 5.162116 4.023905 7.713373 0.000000 4.212326 7.769194 6.521184 8.941818 2.774459 7.551518 0.000000 2.389629 2.421450 3.181402 4.181027 5.664600 3.700930 5.993082 0.000000 2.346728 3.071848 2.453132 5.593003 4.186706 4.326785 4.856503 1.517245 0.000000 1.396673 3.692708 4.548528 3.603067 5.935134 3.742239 5.541880 1.517824 2.357217 0.000000 3.678949 1.264390 3.350914 3.755880 6.785149 2.829726 7.221447 1.521679 2.655118 2.538564 0.000000 4.221085 2.433063 4.855110 2.439367 8.034934 2.463314 8.076209 2.602667 3.933051 2.880191 1.518233 0.000000 1.452060 4.355365 3.718532 5.879930 3.643649 4.870663 3.644352 2.365065 1.404556 2.293347 3.702297 4.689852 0.000000 3.673344 3.274718 1.385392 6.794993 3.725215 5.032821 5.170339 2.677966 1.410995 3.754554 3.396777 4.852773 2.432050 0.000000 2.449873 4.256278 5.685212 2.410697 7.240278 3.674190 6.562692 2.554508 3.671844 1.363688 2.994733 2.590022 3.608694 5.037435 0.000000 2.522906 5.518186 4.300617 7.226934 2.408899 5.954007 2.416985 3.729780 2.497284 3.641603 5.017549 6.055895 1.404838 2.915592 4.896864 0.000000 3.753477 3.801538 5.853594 1.267625 8.268172 3.259278 7.856240 2.942229 4.331676 2.433807 2.630634 1.565598 4.670183 5.538327 1.465369 6.036073 0.000000 4.230863 4.662849 2.412521 8.015262 2.435479 6.095245 4.402462 3.912040 2.439646 4.713089 4.772175 6.182634 2.789766 1.422000 6.054017 2.526529 6.749341 0.000000 3.761627 5.577862 3.709394 8.170054 1.392257 6.465330 3.011728 4.279931 2.795325 4.636512 5.397960 6.654224 2.376692 2.452797 5.966911 1.440521 6.926094 1.423974 0.000000 4.883151 3.092970 5.464542 3.079261 8.446391 1.250768 8.328419 3.657870 4.662445 3.740080 2.535500 1.583251 5.315682 5.465873 3.382366 6.556243 2.501852 6.686238 7.124963 0.000000 3.062255 6.871440 5.807640 7.873610 2.878417 6.844770 1.260605 4.911429 3.888112 4.418424 6.231511 7.071369 2.573531 4.423092 5.470146 1.508977 6.785305 3.910931 2.587978 7.486486 0.000000 5.745907 5.477679 2.850457 9.334079 2.887207 7.154322 5.388552 5.218018 3.834602 6.167194 5.867245 7.335315 4.305295 2.549316 7.492158 3.903342 8.073209 1.515686 2.553581 7.773166 5.137584 0.000000 6.246615 4.256981 6.810305 3.246699 9.953182 2.451761 9.752794 5.049094 6.148455 5.053992 3.840937 2.606242 6.793095 6.930092 4.413329 8.044719 3.254222 8.173774 8.635372 1.510715 8.918994 9.213270 0.000000 2.936157 7.381339 6.697638 7.491747 4.262565 7.238277 2.425577 5.138215 4.494395 4.306262 6.535942 7.154552 3.108601 5.337327 5.116646 2.601562 6.546789 5.087286 3.880894 7.704049 1.526105 6.408398 9.046654 0.000000 2.954128 2.817889 3.437305 4.372343 6.066115 4.653046 6.555934 1.119429 2.154178 2.138315 2.085363 3.054252 2.954398 3.096471 2.987065 4.236236 3.267696 4.305461 4.724633 4.393427 5.400928 5.524675 5.647617 5.473014 0.000000 5.190065 2.692109 5.308373 2.609091 8.905233 3.269216 9.099563 3.367227 4.742347 3.815946 2.152869 1.104866 5.619992 5.531361 3.443885 6.997192 2.180269 6.920232 7.514956 2.177622 8.066005 7.972805 2.638059 8.118429 3.532212 0.000000 2.770854 5.336552 6.666293 2.701704 7.676924 4.364432 6.610482 3.553872 4.501006 2.160592 4.078548 3.554516 4.141692 5.899780 1.092592 5.275347 2.206020 6.783220 6.497430 4.133903 5.557192 8.264698 4.991900 4.961340 3.939273 4.356823 0.000000 6.263081 6.270083 3.582363 10.016709 2.928150 8.126847 5.629019 5.841988 4.476003 6.768852 6.621386 8.108175 4.828313 3.274018 8.119535 4.289587 8.763418 2.190199 2.919245 8.679889 5.399887 1.109007 10.128333 6.599973 5.979891 8.708985 8.859640 0.000000 6.257664 6.107873 3.633645 9.933876 2.884080 7.401306 5.327212 5.927709 4.504664 6.762352 6.507500 7.918107 4.829308 3.303233 8.062836 4.253903 8.671160 2.189299 2.880121 8.161882 5.319967 1.108833 9.588756 6.724309 6.377441 8.614660 8.787003 1.798020 0.000000 6.178283 5.010198 2.336765 9.256937 3.966990 7.005964 6.366379 5.215629 4.017809 6.364554 5.615657 7.106593 4.798695 2.611323 7.633686 4.675987 8.021384 2.150990 3.452972 7.545152 6.023024 1.100155 8.917314 7.228026 5.472344 7.625317 8.503488 1.777469 1.777988 0.000000 6.321953 4.821135 7.409610 2.504460 10.421844 3.219935 10.059197 5.267577 6.518879 5.078512 4.204499 2.750265 7.062144 7.446069 4.188265 8.365328 2.915533 8.711973 9.086205 2.155856 9.153824 9.843102 1.105708 9.097629 5.735113 2.656340 4.627513 10.701214 10.286398 9.593600 0.000000 6.936187 4.160460 6.810895 3.886618 10.401479 3.098124 10.458446 5.414576 6.520852 5.686715 4.028321 2.945773 7.344787 7.146605 5.161252 8.612167 3.895626 8.446282 9.067861 2.148729 9.608977 9.364041 1.107463 9.806455 5.901160 2.609620 5.850959 10.270773 9.774162 8.942604 1.779749 0.000000 6.765023 5.031179 7.434886 4.043678 10.322010 2.617534 9.986187 5.804253 6.757616 5.700155 4.664598 3.545989 7.305875 7.505053 5.064688 8.467546 4.079349 8.658546 9.060556 2.157182 9.256003 9.672149 1.100494 9.434037 6.518678 3.714895 5.517589 10.640936 9.934658 9.409005 1.815890 1.799233 0.000000 4.746961 1.747382 1.013995 6.284259 5.666625 4.471981 7.050996 2.765487 2.535062 4.212003 2.538315 4.001422 3.922218 1.987579 5.186353 4.770578 5.138462 3.261341 4.430285 4.631239 6.254258 3.841429 5.911836 7.009854 3.052305 4.370166 6.226360 4.594787 4.556953 3.299857 6.510486 5.851445 6.586775 0.000000 2.432896 7.061448 6.788060 6.643524 4.994219 6.554682 3.071182 4.805672 4.424133 3.719296 6.100179 6.515048 3.070494 5.474224 4.320369 2.983913 5.774057 5.465685 4.397458 6.983383 2.173316 6.884332 8.251989 1.104817 5.236622 7.503059 4.030692 7.215318 7.200101 7.609328 8.245600 9.076595 8.602093 6.948412 0.000000 2.954223 7.251201 6.535542 7.374101 4.463322 7.516638 3.227454 4.924360 4.379966 4.204423 6.405191 7.072314 3.122139 5.231359 5.045999 2.810299 6.441147 5.070392 3.996317 7.835689 2.188733 6.385157 9.176054 1.104692 5.034150 7.947999 4.959649 6.458812 6.864413 7.152634 9.165982 9.869314 9.680212 6.846782 1.776446 0.000000 3.997006 8.469656 7.714265 8.405074 4.744919 8.185367 2.531847 6.236473 5.568542 5.355797 7.622462 8.197460 4.177968 6.340515 6.070983 3.501857 7.522217 5.951007 4.644297 8.689397 2.147708 7.175722 10.001228 1.101064 6.561554 9.170989 5.791116 7.294487 7.402488 8.067450 10.030134 10.801164 10.335299 8.069387 1.796819 1.808396 0.000000 5.711689 7.112663 4.787972 10.119665 0.991001 8.135875 3.703820 6.145444 4.636116 6.607233 7.150771 8.485029 4.349169 3.881965 7.939541 3.256051 8.867029 2.468641 1.974063 8.879724 3.865125 2.351813 10.379750 5.244016 6.513016 9.299303 8.458262 2.256361 2.204252 3.448215 10.914920 10.745199 10.751276 5.697837 5.966727 5.389403 5.722400 0.000000 C17H14O7 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 0 316.1776999999998 AuxInfo=1/0/N:22,23,24,15,18,20,21,17,10,12,16,8,9,19,14,11,13,6,7,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1,23.1/rA:38OO1OO1OO1O1CC3C3C3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s2s8;s11;s1s9;s3s9;s10;s13;s4s12s15;s14;s5s16s18;s6s12;s7s16;s18;s20;s21;s8;s12;s15;s22;s22;s22;s23;s23;s23;s3;s24;s24;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4133392 0.1588589 0.1278127 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= 77574 LenC2= 12711 LenP2D= 40445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.45D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 257 258 258 258 258 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1180.76531361843 -1180.77933161654 -0.014017998115 -1178.22221595641 2.557115660130 -1180.96677625961 -2.744560303199 -1181.19336606617 -0.226589806563 -1180.94585822213 0.247507844040 -1181.24877801201 -0.302919789878 -1181.30069773566 -0.051919723649 -1181.30231054025 -0.001612804591 -1181.30272321013 -0.000412669875 -1181.30275899738 -0.000035787258 -1181.30276890898 -0.000009911601 -1181.30267373481 0.000095174177 -1181.30243753809 0.000236196717 -1181.30268940362 -0.000251865524 -1181.30270505823 -0.000015654617 -1181.30270577643 -0.000000718197 -1181.30270592211 -0.000000145685 -1181.30270595038 -0.000000028261 -1181.30270595278 -0.000000002407 -1181.30270595321 -0.000000000427 -1181.30270595330 -0.000000000090 -1181.30270595328 0.000000000015 -1181.30270595 23 1.175991306765e+03 -6.872201177447e+03 2.459586473274e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645255. IVT= 237754 IEndB= 237754 NGot= 939524096 MDV= 289611262 LenX= 289611262 LenY= 289538997 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= 36046 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659418929. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 8.68D+02 1.30D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 3.97D+02 3.68D+00. 114 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 8.23D-01 7.12D-02. 114 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 6.36D-04 1.84D-03. 97 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 1.16D-07 2.35D-05. 20 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 1.74D-11 5.36D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 5.24D-15 6.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 576 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.527 -10.290 219.916 -18.560 0.240 129.784 618.847 -16.168 445.468 -93.455 -8.034 250.846 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4268.300S 2017-05-18T08:32:07.000+02:00 -18.86104 -18.82360 -18.80740 -18.79796 -18.79470 -18.78130 -18.74955 -10.05721 -10.03440 -10.02652 -10.02538 -10.00069 -9.99873 -9.99697 -9.99372 -9.98440 -9.96655 -9.94595 -9.94291 -9.93853 -9.93583 -9.92159 -9.91258 -9.89295 -1.04838 -1.02053 -0.99406 -0.99270 -0.98165 -0.97605 -0.94553 -0.81746 -0.80887 -0.75663 -0.74474 -0.72815 -0.69688 -0.68553 -0.66841 -0.65186 -0.61161 -0.59757 -0.57331 -0.56157 -0.54678 -0.52968 -0.51316 -0.50674 -0.50460 -0.47858 -0.47486 -0.45876 -0.45115 -0.43842 -0.43152 -0.42604 -0.41960 -0.41505 -0.40714 -0.40541 -0.40012 -0.39273 -0.38634 -0.38185 -0.37905 -0.37292 -0.36707 -0.36146 -0.35888 -0.35814 -0.35094 -0.34961 -0.34696 -0.33972 -0.33569 -0.32373 -0.31626 -0.30867 -0.29229 -0.27354 -0.24944 -0.24098 -0.23252 -0.21724 -0.21272 -0.19596 -0.13049 -0.12696 -0.09335 -0.08546 -0.05092 -0.02188 -0.01690 0.01303 0.03214 0.05153 0.06401 0.07401 0.07542 0.08661 0.09168 0.10278 0.10716 0.10959 0.11764 0.12122 0.12388 0.12812 0.13653 0.13861 0.15015 0.15175 0.15790 0.16459 0.16720 0.16892 0.17812 0.17902 0.18129 0.19467 0.20165 0.20584 0.21870 0.22429 0.22898 0.23439 0.23936 0.24438 0.24709 0.25164 0.25893 0.26520 0.26630 0.27564 0.28388 0.28633 0.28689 0.29217 0.29853 0.30817 0.31755 0.32598 0.33074 0.33449 0.34514 0.34999 0.35523 0.35796 0.36563 0.37766 0.38194 0.38757 0.39133 0.40518 0.41024 0.41174 0.41692 0.42896 0.43043 0.43844 0.44425 0.45155 0.45551 0.46579 0.47070 0.47293 0.48641 0.48945 0.49755 0.50304 0.51141 0.52016 0.53015 0.53487 0.55301 0.56674 0.57056 0.57676 0.58456 0.59699 0.61217 0.64571 0.65662 0.66568 0.67889 0.68682 0.71194 0.72173 0.73891 0.74467 0.76105 0.76554 0.78174 0.78687 0.78939 0.81090 0.81784 0.83567 0.84066 0.84860 0.86297 0.87286 0.89103 0.90068 0.91175 0.92203 0.92811 0.93646 0.94699 0.96405 0.97419 0.98609 1.00365 1.01773 1.02169 1.02960 1.05461 1.05710 1.07126 1.07611 1.09032 1.10733 1.11536 1.12259 1.13462 1.15049 1.16391 1.17827 1.18892 1.20993 1.22467 1.26316 1.28929 1.30030 1.30342 1.34449 1.45804 1.61988 1.64620 1.65491 1.70066 1.71216 1.76248 1.78672 22.25190 22.37442 22.41785 22.45779 22.50247 22.52324 22.54789 22.57641 22.59876 22.61063 22.61854 22.62870 22.62982 22.67443 22.70033 22.70553 22.80460 41.47880 41.48729 41.51009 41.52306 41.53490 41.54117 41.54514 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 O O O O O O O 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 -0.261412 -0.224594 -0.415911 -0.217868 -0.367731 -0.164872 -0.184016 -0.481912 0.068564 0.491785 0.259134 -0.442025 0.117671 -0.056513 -0.577509 0.114090 0.226117 0.141315 0.058276 0.221188 0.116876 -0.878482 -0.771060 -0.758498 0.316592 0.300287 0.289444 0.233842 0.235656 0.304957 0.288071 0.249062 0.260136 0.389604 0.257510 0.232122 0.252031 0.378074 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 22 23 24 O O O O O O O C C C C C C C C C C C C C C C C C -0.261412 -0.224594 -0.026307 -0.217868 0.010343 -0.164872 -0.184016 -0.165320 0.068564 0.491785 0.259134 -0.141738 0.117671 -0.056513 -0.288065 0.114090 0.226117 0.141315 0.058276 0.221188 0.116876 -0.104027 0.026209 -0.016835 0.00000 9.08062819e-01 9.90697060e-01 -1.38905571e+00 3.15526997e+02 -1.02904203e+01 2.19916050e+02 -1.85597367e+01 2.40320938e-01 1.29784315e+02 -21.4736 -7.5279 -3.4460 -1.4869 -0.0004 0.0005 0.0007 23.1540 40.9291 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.3768 23.1255 40.8874 61.9274 68.5989 79.5353 92.9984 120.2796 126.3496 143.4330 147.3819 162.0152 176.6193 184.2340 192.4364 234.4410 247.3259 270.4460 288.1045 299.6744 315.6450 317.6594 330.3844 353.3302 357.9941 367.6207 399.9890 426.9312 469.9681 476.6636 479.9732 501.7476 525.4203 546.8965 555.1041 567.2593 585.7378 603.6792 619.2676 654.7176 663.5577 682.2200 696.5536 741.2316 760.8160 806.4591 812.7907 836.8412 853.6080 858.1755 886.6112 921.2653 952.5138 961.0724 982.1643 1001.1830 1021.8692 1023.8294 1028.2300 1041.3627 1099.7138 1129.7734 1135.1177 1140.1070 1147.0701 1162.7756 1187.1809 1215.1721 1220.9234 1251.4148 1266.5645 1284.8183 1318.1375 1326.8991 1343.1257 1369.2758 1374.6330 1385.5819 1401.6386 1430.7226 1442.6840 1443.3850 1450.4822 1452.4252 1469.9031 1490.6913 1493.6427 1569.2257 1590.4208 1593.1157 1616.9135 1624.0432 1651.9119 1676.5880 2867.8222 2956.5501 2980.8050 2992.8759 3025.3639 3048.1990 3064.4516 3083.0339 3110.4426 3118.7739 3123.4474 3127.8545 3183.3353 3552.3988 2.2729 6.3807 6.4476 4.5749 7.9185 4.2205 2.1720 3.4584 4.0177 1.3013 3.6598 4.8818 1.9645 1.7115 4.2643 7.1218 6.3253 4.3892 5.2379 3.4207 2.4250 3.6682 4.1384 4.7841 3.5450 4.4825 6.1890 4.7144 5.2988 6.0185 7.7028 6.3445 3.4399 4.1960 5.5150 3.9789 7.9919 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