Gaussian 09 GINC-KIMIK2032 CBGUSER 000230216 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 284.22349999999983 0 1 AuxInfo=1/0/N:16,23,19,20,21,22,12,14,13,15,17,18,8,10,9,11,7,4,5,6,3,2,1/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:41OO1CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s3;s6;s4;s5;s4;s5;s8;s9;s10;s11;s1;s7;s7;s12s14;s13s15;s17;s18;s21s22;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28447.inp" -scrdir="/scratch/" chk=000230216.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000230216 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 (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 1 1 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 21 21 22 22 23 3 16 6 4 5 6 8 10 9 11 7 17 18 12 24 13 25 14 26 15 27 19 28 20 29 19 30 20 31 32 33 34 21 35 22 36 37 38 23 39 23 40 41 1.4486 1.4443 1.2137 1.5259 1.5222 1.5608 1.4006 1.403 1.3978 1.4081 1.4907 1.4016 1.4067 1.3979 1.0923 1.4002 1.0952 1.3964 1.0929 1.3942 1.0919 1.3981 1.0886 1.3959 1.0889 1.3993 1.089 1.4004 1.0883 1.0969 1.0938 1.0942 1.3985 1.0941 1.3952 1.0928 1.0884 1.0882 1.3978 1.0887 1.4001 1.0886 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 5 3 3 8 3 3 9 2 2 3 6 6 17 4 4 12 5 5 13 4 4 14 5 5 15 8 8 19 9 9 20 10 10 19 11 11 20 1 1 1 32 32 33 7 7 21 7 7 22 12 12 14 13 13 15 17 17 23 18 18 23 21 21 22 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 16 4 5 6 5 6 6 8 10 10 9 11 11 3 7 7 17 18 18 12 24 24 13 25 25 14 26 26 15 27 27 19 28 28 20 29 29 19 30 30 20 31 31 32 33 34 33 34 34 21 35 35 22 36 36 14 37 37 15 38 38 23 39 39 23 40 40 22 41 41 115.8683 104.6876 109.4596 109.1146 109.2344 107.3535 116.343 120.7038 119.2161 120.0682 123.8357 116.8693 119.276 120.4188 120.3929 119.1534 122.5791 117.6591 119.7243 119.8358 119.7673 120.3965 120.1314 120.8084 119.0571 119.805 120.006 120.1888 120.4671 119.1837 120.3492 120.1699 119.7984 120.0315 120.4087 119.4983 120.0926 120.1859 119.7794 120.0346 120.0066 119.9884 120.0042 101.8987 110.5509 111.0076 110.8218 110.9237 111.2882 119.941 120.016 120.0409 120.1498 119.3706 120.4773 119.9327 120.0707 119.9965 119.7042 120.2423 120.0528 120.1554 119.7661 120.0784 119.9197 120.0173 120.0613 120.1038 120.0034 119.8925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 3 3 3 1 1 5 5 6 6 1 1 4 4 6 6 1 1 4 4 5 5 3 3 10 10 3 3 8 8 3 3 11 11 3 3 9 9 2 2 3 3 6 6 18 18 6 6 17 17 4 4 24 24 5 5 25 25 4 4 26 26 5 5 27 27 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 7 7 35 35 7 7 36 36 17 17 39 39 18 18 40 40 1 1 1 1 1 1 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 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 3 3 3 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 17 17 17 17 18 18 18 18 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 4 5 6 32 33 34 8 10 8 10 8 10 9 11 9 11 9 11 2 7 2 7 2 7 12 24 12 24 14 26 14 26 13 25 13 25 15 27 15 27 17 18 17 18 21 35 21 35 22 36 22 36 19 28 19 28 20 29 20 29 19 30 19 30 20 31 20 31 14 37 14 37 15 38 15 38 12 37 12 37 13 38 13 38 23 39 23 39 23 40 23 40 22 41 22 41 21 41 21 41 175.8598 58.8717 -69.4838 -178.3154 63.848 -60.1599 -10.5502 170.7057 106.5926 -72.1514 -126.4356 54.8204 -138.7917 42.8051 107.1236 -71.2796 -14.5632 167.0336 159.3118 -22.8288 -87.7686 90.0908 34.9064 -147.2342 -179.3078 0.4574 -0.5744 179.1907 179.2746 -0.5791 0.5224 -179.3312 -179.2165 0.1282 -0.8495 178.4952 179.3557 -0.6372 0.8763 -179.1166 149.4932 -28.2709 -28.3668 153.8692 -178.23 2.2889 -0.5105 -179.9917 178.7594 -0.686 0.9289 -178.5164 0.2515 -179.9226 -179.5121 0.3138 0.304 -179.9333 -179.0522 0.7106 -0.147 179.9367 179.7064 -0.2099 -0.3508 179.9789 179.642 -0.0283 0.1231 179.9816 -179.7025 0.1561 0.2289 179.9408 -179.5324 0.1794 -0.1753 179.966 179.7408 -0.1179 -0.2042 -179.9167 179.4661 -0.2464 -0.1112 179.8351 179.3698 -0.6838 -0.7221 179.7451 178.717 -0.8158 0.3209 -179.8729 -179.6253 0.1809 0.097 -179.7094 179.6296 -0.1768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 246 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 41 41 41 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= 78352 LenC2= 13707 LenP2D= 44016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.45D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00551 0.00625 0.00988 0.01259 0.01411 0.01682 0.01789 0.01997 0.02039 0.02055 0.02066 0.02074 0.02080 0.02094 0.02098 0.02101 0.02102 0.02104 0.02106 0.02111 0.02113 0.02113 0.02115 0.02117 0.02119 0.02123 0.02124 0.02127 0.02151 0.02155 0.02204 0.02305 0.03688 0.06174 0.09411 0.09871 0.10233 0.10643 0.15168 0.15669 0.15933 0.15971 0.15980 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16010 0.16020 0.16031 0.16043 0.16096 0.16353 0.18465 0.21125 0.21917 0.21975 0.21998 0.22006 0.22023 0.22100 0.22801 0.23487 0.23580 0.24041 0.24223 0.25238 0.27419 0.28673 0.30446 0.32066 0.32853 0.33739 0.34037 0.34191 0.34392 0.34424 0.34505 0.34570 0.34629 0.34713 0.34865 0.34932 0.34946 0.34971 0.34980 0.34988 0.35001 0.35014 0.35090 0.36410 0.38202 0.40015 0.41033 0.41462 0.41604 0.41787 0.41871 0.42656 0.44714 0.45324 0.45406 0.45644 0.45824 0.45868 0.45905 0.46063 0.46105 0.46189 0.47120 0.49697 0.51450 0.80794 RFO step: Lambda=-3.20600184D-08. 1 2 0.00055967 0.00000014 0.00000007 0.00000003 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.80582 2.77240 2.39312 2.92433 2.91875 2.97294 2.67414 2.67983 2.68056 2.68094 2.84088 2.68883 2.69188 2.67158 2.06617 2.66952 2.06615 2.66637 2.07082 2.66663 2.06944 2.67106 2.07121 2.67026 2.07081 2.67397 2.07051 2.67192 2.07079 2.08101 2.09499 2.08920 2.66645 2.06122 2.66022 2.06926 2.07087 2.07093 2.67268 2.07018 2.67608 2.07016 2.07114 2.01560 1.84679 1.90547 1.94334 1.94601 1.84039 1.97707 2.11733 2.08076 2.08490 2.14153 2.06794 2.06815 2.07421 2.08981 2.11781 2.17088 2.03503 2.07637 2.09670 2.07741 2.10895 2.10551 2.09848 2.07893 2.09906 2.08658 2.09753 2.11083 2.08368 2.08867 2.10103 2.08724 2.09492 2.10164 2.08660 2.09494 2.09903 2.08771 2.09644 2.09713 2.08963 2.09642 1.83325 1.94961 1.94562 1.90638 1.91704 1.91034 2.09616 2.09022 2.09680 2.10740 2.06380 2.11196 2.08563 2.09934 2.09821 2.08305 2.09980 2.10033 2.10290 2.08695 2.09333 2.09290 2.09439 2.09588 2.09049 2.09643 2.09625 3.10552 1.00910 -1.18673 3.07345 1.00889 -1.13450 -0.10376 3.05951 1.96594 -1.15397 -2.16468 0.99858 -1.64477 1.38179 2.60415 -0.65248 0.53147 -2.72515 2.66743 -0.53031 -1.62083 1.46461 0.51184 -2.68590 -3.12166 0.00336 -0.00180 3.12323 3.12452 -0.01411 0.00420 -3.13444 3.03921 -0.12751 0.01267 3.12914 -3.04192 0.10142 -0.01046 3.13289 2.79287 -0.30221 -0.29208 2.89603 -3.09828 0.03931 -0.00423 3.13336 3.11424 -0.02050 0.01652 -3.11821 -0.00309 3.13538 -3.12781 0.01065 -0.00640 3.13129 -3.12315 0.01455 -0.00173 3.14011 3.13689 -0.00445 0.00192 -3.13660 -3.14143 0.00323 0.00555 -3.13797 -3.13290 0.00677 -0.00236 3.13695 -3.14004 -0.00073 -0.00314 3.14037 3.13820 -0.00147 0.00458 -3.13472 -3.14010 0.00378 -0.00974 3.13001 3.13587 -0.00757 -0.01477 3.13225 3.11977 -0.01639 0.01161 -3.13491 -3.12813 0.00853 0.00063 -3.13603 3.13679 0.00013 0.00009 0.00000 -0.00004 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 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0.00000 -0.00001 0.00002 0.00001 0.00003 0.00007 0.00000 0.00004 0.00003 0.00001 0.00000 -0.00002 -0.00008 -0.00009 0.00004 0.00003 0.00007 -0.00002 0.00009 0.00000 -0.00004 0.00005 -0.00003 0.00006 0.00029 -0.00001 -0.00008 -0.00004 -0.00006 -0.00012 0.00005 -0.00002 0.00002 -0.00004 0.00009 -0.00005 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 -0.00011 0.00003 -0.00005 0.00007 0.00015 -0.00008 -0.00001 0.00001 0.00000 -0.00013 0.00011 0.00000 0.00007 -0.00002 -0.00005 0.00008 -0.00011 0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00010 -0.00012 0.00000 0.00003 -0.00004 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00005 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 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2.80611 2.77238 2.39304 2.92429 2.91870 2.97282 2.67418 2.67981 2.68058 2.68090 2.84097 2.68879 2.69190 2.67157 2.06616 2.66952 2.06615 2.66640 2.07083 2.66665 2.06943 2.67108 2.07122 2.67030 2.07081 2.67396 2.07051 2.67192 2.07079 2.08102 2.09499 2.08921 2.66648 2.06122 2.66022 2.06927 2.07087 2.07093 2.67267 2.07019 2.67610 2.07017 2.07113 2.01562 1.84668 1.90550 1.94329 1.94608 1.84054 1.97699 2.11731 2.08077 2.08490 2.14140 2.06804 2.06815 2.07428 2.08979 2.11776 2.17096 2.03492 2.07638 2.09669 2.07739 2.10899 2.10552 2.09858 2.07882 2.09907 2.08661 2.09750 2.11082 2.08371 2.08865 2.10103 2.08724 2.09491 2.10161 2.08659 2.09498 2.09903 2.08770 2.09645 2.09714 2.08963 2.09641 1.83322 1.94963 1.94566 1.90637 1.91701 1.91034 2.09615 2.09023 2.09680 2.10739 2.06386 2.11192 2.08563 2.09934 2.09822 2.08305 2.09985 2.10028 2.10291 2.08691 2.09337 2.09291 2.09436 2.09590 2.09047 2.09644 2.09626 3.10512 1.00866 -1.18704 3.07376 1.00921 -1.13423 -0.10396 3.05934 1.96575 -1.15414 -2.16485 0.99845 -1.64443 1.38197 2.60456 -0.65223 0.53170 -2.72509 2.66779 -0.52998 -1.62055 1.46487 0.51226 -2.68551 -3.12161 0.00354 -0.00177 3.12338 3.12444 -0.01414 0.00414 -3.13443 3.03915 -0.12763 0.01276 3.12917 -3.04183 0.10164 -0.01053 3.13294 2.79214 -0.30273 -0.29279 2.89552 -3.09819 0.03943 -0.00435 3.13327 3.11420 -0.02062 0.01668 -3.11815 -0.00306 3.13539 -3.12791 0.01054 -0.00646 3.13117 -3.12315 0.01448 -0.00169 3.14013 3.13687 -0.00450 0.00193 -3.13655 -3.14155 0.00315 0.00551 -3.13802 -3.13293 0.00673 -0.00236 3.13691 -3.13997 -0.00070 -0.00313 3.14039 3.13823 -0.00143 0.00461 -3.13467 -3.14011 0.00380 -0.00973 3.13002 3.13585 -0.00759 -0.01486 3.13218 3.11978 -0.01637 0.01168 -3.13491 -3.12806 0.00853 0.00060 -3.13599 3.13675 0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000009 0.002466 0.000560 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.557778e-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 1 1 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 21 21 22 22 23 3 16 6 4 5 6 8 10 9 11 7 17 18 12 24 13 25 14 26 15 27 19 28 20 29 19 30 20 31 32 33 34 21 35 22 36 37 38 23 39 23 40 41 1.4848 1.4671 1.2664 1.5475 1.5445 1.5732 1.4151 1.4181 1.4185 1.4187 1.5033 1.4229 1.4245 1.4137 1.0934 1.4126 1.0934 1.411 1.0958 1.4111 1.0951 1.4135 1.096 1.413 1.0958 1.415 1.0957 1.4139 1.0958 1.1012 1.1086 1.1056 1.411 1.0907 1.4077 1.095 1.0959 1.0959 1.4143 1.0955 1.4161 1.0955 1.096 -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 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 3 1 1 1 4 4 5 3 3 8 3 3 9 2 2 3 6 6 17 4 4 12 5 5 13 4 4 14 5 5 15 8 8 19 9 9 20 10 10 19 11 11 20 1 1 1 32 32 33 7 7 21 7 7 22 12 12 14 13 13 15 17 17 23 18 18 23 21 21 22 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 16 4 5 6 5 6 6 8 10 10 9 11 11 3 7 7 17 18 18 12 24 24 13 25 25 14 26 26 15 27 27 19 28 28 20 29 29 19 30 30 20 31 31 32 33 34 33 34 34 21 35 35 22 36 36 14 37 37 15 38 38 23 39 39 23 40 40 22 41 41 115.4853 105.8132 109.1755 111.3453 111.4984 105.4467 113.2778 121.3138 119.2188 119.4558 122.7004 118.4842 118.4962 118.8435 119.7372 121.3414 124.3823 116.5984 118.967 120.132 119.027 120.8341 120.6366 120.2339 119.1141 120.2675 119.5525 120.1798 120.9419 119.3861 119.6719 120.3799 119.5901 120.0298 120.4148 119.5536 120.0312 120.2658 119.6169 120.1174 120.1565 119.7271 120.1163 105.0375 111.7046 111.4756 109.2272 109.8385 109.4545 120.101 119.7609 120.1377 120.7452 118.247 121.0066 119.4981 120.2832 120.2186 119.3502 120.3097 120.34 120.4872 119.5736 119.939 119.9142 119.9999 120.0852 119.7763 120.1165 120.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 3 3 3 1 1 5 5 6 6 1 1 4 4 6 6 1 1 4 4 5 5 3 3 10 10 3 3 8 8 3 3 11 11 3 3 9 9 2 2 3 3 6 6 18 18 6 6 17 17 4 4 24 24 5 5 25 25 4 4 26 26 5 5 27 27 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 7 7 35 35 7 7 36 36 17 17 39 39 18 18 40 1 1 1 1 1 1 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 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 3 3 3 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 17 17 17 17 18 18 18 18 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 4 5 6 32 33 34 8 10 8 10 8 10 9 11 9 11 9 11 2 7 2 7 2 7 12 24 12 24 14 26 14 26 13 25 13 25 15 27 15 27 17 18 17 18 21 35 21 35 22 36 22 36 19 28 19 28 20 29 20 29 19 30 19 30 20 31 20 31 14 37 14 37 15 38 15 38 12 37 12 37 13 38 13 38 23 39 23 39 23 40 23 40 22 41 22 41 21 41 21 177.9333 57.817 -67.9946 176.0958 57.805 -65.0023 -5.9448 175.297 112.6403 -66.1179 -124.0273 57.2145 -94.2382 79.1707 149.2069 -37.3842 30.4512 -156.1399 152.8327 -30.3846 -92.8669 83.9158 29.3265 -153.8908 -178.8582 0.1927 -0.1029 178.9479 179.022 -0.8086 0.2405 -179.5902 174.134 -7.3055 0.7259 179.2864 -174.2895 5.8111 -0.5994 179.5012 160.0195 -17.3153 -16.7348 165.9304 -177.5186 2.2523 -0.2425 179.5284 178.4326 -1.1745 0.9465 -178.6605 -0.1769 179.6439 -179.2104 0.6105 -0.3668 179.4098 -178.9432 0.8334 -0.0991 179.9153 179.7306 -0.255 0.11 -179.7139 -179.9909 0.1852 0.3181 -179.7922 -179.5019 0.3877 -0.1352 179.7338 -179.9108 -0.0418 -0.1802 179.9301 179.8054 -0.0843 0.2625 -179.6064 -179.9143 0.2168 -0.5579 179.3366 179.6721 -0.4335 -0.8464 179.4647 178.7498 -0.9392 0.6654 -179.6172 -179.2287 0.4887 0.0362 -179.6812 179.7249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.22349999999983 AuxInfo=1/0/N:16,23,19,20,21,22,12,14,13,15,17,18,8,10,9,11,7,4,5,6,3,2,1/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:41OO1CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s3;s6;s4;s5;s4;s5;s8;s9;s10;s11;s1;s7;s7;s12s14;s13s15;s17;s18;s21s22;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.559494 0.000000 1.448597 2.414006 0.000000 2.355361 3.164993 1.525906 0.000000 2.425858 2.956600 1.522217 2.485140 0.000000 2.452586 1.213722 1.560776 2.486989 2.619484 0.000000 2.812219 2.350765 2.631560 3.367675 3.913893 1.490710 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0.25145 0.51917 0.25044 0.51984 0.25099 0.51597 0.25643 0.51818 0.25566 0.51569 0.24457 0.51261 0.19396 0.51377 0.21789 0.51956 0.24939 0.51977 0.24917 0.51889 0.24549 0.51885 0.24562 0.51867 0.24663 0.6211 0.5236 -2.0675 2.2214 -121.9709 -124.2215 -128.9094 1.7313 -3.6487 0.7410 3.0630 0.8124 -3.8755 1.7313 -3.6487 0.7410 4.1740 -9.3343 -34.3873 25.6873 50.5705 -30.8031 -7.1132 -5.9407 1.5557 -4.8867 -4495.7117 -2745.8753 -1157.0829 -178.6276 145.7972 -246.1116 93.2921 230.8246 61.5212 -1316.6648 -1001.2596 -637.8918 92.1771 94.7047 -119.6216 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 0 284.22349999999983 AuxInfo=1/0/N:16,23,19,20,21,22,12,14,13,15,17,18,8,10,9,11,7,4,5,6,3,2,1/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:41OO1CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s3;s6;s4;s5;s4;s5;s8;s9;s10;s11;s1;s7;s7;s12s14;s13s15;s17;s18;s21s22;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.646355 0.000000 1.484775 2.449683 0.000000 2.418993 3.218948 1.547491 0.000000 2.469144 2.882458 1.544537 2.555816 0.000000 2.525866 1.266383 1.573210 2.483255 2.604057 0.000000 2.980266 2.398408 2.682402 3.335482 3.965803 1.503327 0.000000 2.699954 4.541285 2.583302 1.415093 3.602928 3.621234 4.086072 0.000000 3.386879 2.896708 2.600956 3.838429 1.418490 3.023113 4.354118 4.967540 0.000000 3.753599 3.207335 2.558950 1.418104 3.166889 2.977858 3.940984 2.446866 4.268386 0.000000 3.194096 4.156535 2.547222 2.923896 1.418692 3.875723 5.195008 3.638839 2.438245 3.439763 0.000000 4.111469 5.543713 3.880023 2.451467 4.781772 4.763481 5.156916 1.413738 6.164989 2.822165 4.602188 0.000000 4.568114 4.157945 3.891944 4.977625 2.459667 4.423840 5.761800 6.035467 1.412650 5.291395 2.815441 7.154815 0.000000 4.866553 4.515970 3.862894 2.453360 4.462621 4.293478 5.040337 2.825206 5.616958 1.410985 4.447590 2.443306 6.539973 0.000000 4.426706 5.118198 3.857072 4.312362 2.462238 5.046252 6.421465 4.998589 2.821271 4.650120 1.411119 5.861472 2.440167 5.568848 0.000000 1.467089 4.071954 2.496290 3.788395 2.950597 3.110570 3.421464 4.160640 3.294617 5.020898 3.814213 5.569937 4.339930 6.236410 4.746143 0.000000 2.910168 3.691791 3.150989 3.465074 4.632500 2.588519 1.422870 3.701087 5.286238 4.321202 5.656213 4.689759 6.683050 5.190043 6.979162 3.523945 0.000000 4.300270 2.797523 3.937771 4.639935 5.009527 2.491337 1.424483 5.469701 5.075615 5.005844 6.337497 6.460005 6.419371 6.069940 7.458096 4.447873 2.452946 0.000000 5.015761 5.539503 4.386128 2.838944 5.138993 5.040868 5.567468 2.453099 6.445033 2.450651 4.952381 1.413462 7.380659 1.415005 6.120620 6.472062 5.352291 6.726632 0.000000 5.001550 5.124349 4.390747 5.176262 2.850874 5.273863 6.666129 6.056498 2.452220 5.457218 2.448483 7.033813 1.413043 6.526179 1.413921 4.974778 7.427207 7.499383 7.248371 0.000000 4.185320 4.834501 4.557732 4.807668 6.020810 3.864331 2.455481 4.877931 6.586225 5.579500 7.057393 5.694025 7.980184 6.301961 8.372861 4.587346 1.411027 2.820542 6.356588 8.785380 0.000000 5.244020 4.195945 5.132535 5.714883 6.313245 3.802498 2.461937 6.326886 6.415190 6.130067 7.611745 7.225247 7.756584 7.050688 8.772533 5.323006 2.833536 1.407727 7.555688 8.842279 2.448468 0.000000 5.199873 5.042671 5.386653 5.786789 6.744942 4.342607 2.842235 6.081873 7.073450 6.376348 7.926348 6.896861 8.455211 7.154530 9.180558 5.384582 2.452809 2.444469 7.395556 9.420851 1.414323 1.416120 0.000000 2.274507 4.991879 2.774145 2.167816 3.801416 3.909825 4.196005 1.093367 5.111631 3.432874 3.853065 2.186012 6.166670 3.918435 5.170446 3.626976 3.591225 5.614538 3.447933 6.199486 4.690434 6.372829 5.988826 0.000000 3.573428 2.407132 2.829386 4.199779 2.183900 2.679100 3.839776 5.387156 1.093359 4.610030 3.435551 6.625765 2.166564 6.010469 3.914418 3.282251 4.938225 4.311093 6.895546 3.435191 6.128265 5.632231 6.424398 5.513303 0.000000 4.155780 2.577410 2.742970 2.178257 3.050705 2.791805 3.942551 3.438355 3.846089 1.095833 3.528757 3.917983 4.820153 2.178607 4.573081 5.217005 4.657733 4.785703 3.444173 5.134523 5.912235 6.019180 6.504661 4.334257 4.089483 0.000000 3.217946 4.647167 2.725155 2.558526 2.176380 4.191983 5.376278 2.920309 3.431516 3.139774 1.095102 3.716807 3.910534 3.893020 2.172666 4.144696 5.603213 6.640854 4.146195 3.438162 6.982259 7.837543 7.988183 3.182789 4.344105 3.546196 0.000000 4.717185 6.554323 4.756383 3.441377 5.665285 5.686989 5.931826 2.174908 7.065965 3.918178 5.389281 1.096039 8.025870 3.438492 6.596661 6.125425 5.251999 7.246695 2.179399 7.831203 6.102236 7.887082 7.387457 2.515422 7.545916 5.013982 4.426251 0.000000 5.410083 4.637502 4.770826 5.944089 3.447611 5.055544 6.309754 7.049521 2.173359 6.206619 3.911237 8.192283 1.095824 7.479763 3.435658 4.975862 7.334284 6.766995 8.388266 2.178859 8.559275 8.073933 8.889303 7.162545 2.485165 5.626475 5.006336 9.078916 0.000000 5.857009 4.954033 4.730695 3.443082 5.181723 4.974557 5.747707 3.920854 6.200135 2.172414 5.154891 3.438497 7.031829 1.095665 6.131389 7.177017 6.028336 6.615994 2.181419 7.007664 7.082567 7.596833 7.807342 5.014048 6.564979 2.503361 4.690116 4.347536 7.910135 0.000000 5.194961 6.113221 4.719367 4.931694 3.450434 6.004219 7.356297 5.413962 3.917058 5.212746 2.173848 6.093135 3.436080 5.917103 1.095814 5.595706 7.808922 8.453067 6.329916 2.180554 9.201910 9.750914 10.088631 5.583192 5.010220 5.247150 2.496613 6.722906 4.345760 6.440144 0.000000 2.050215 5.077875 3.389956 4.465469 3.943404 4.024310 4.043913 4.521743 4.354733 5.798751 4.616995 5.876319 5.303828 6.904430 5.520237 1.101225 3.791753 5.052658 6.943443 5.828622 4.632550 5.702446 5.522806 3.758148 4.358529 6.126813 4.791813 6.254302 5.919602 7.904604 6.259898 0.000000 2.141116 3.642116 2.777812 4.179162 3.328282 2.785870 2.869055 4.750457 3.355859 5.262463 4.461738 6.146004 4.498403 6.547263 5.374238 1.108621 3.226155 3.626442 6.928117 5.396759 4.167127 4.477223 4.709623 4.348765 2.976331 5.296567 4.907752 6.777546 4.960182 7.414616 6.323219 1.801616 0.000000 2.135934 4.350180 2.827205 4.180109 2.661793 3.621346 4.251822 4.656723 2.766046 5.316533 3.362177 6.047946 3.537118 6.567620 4.020533 1.105556 4.543280 5.210737 6.883822 4.102404 5.660263 6.201222 6.398542 4.187683 2.959404 5.412071 3.888834 6.635372 4.153733 7.462595 4.872542 1.805906 1.807683 0.000000 2.330160 4.048496 2.810605 2.888675 4.321130 2.828864 2.180609 2.801204 5.211110 3.960499 5.128392 3.827310 6.557181 4.739010 6.491070 3.252443 1.090749 3.443046 4.688765 7.113588 2.173984 3.924283 3.440455 2.551673 5.085048 4.515694 4.912134 4.305466 7.328529 5.692526 7.221687 3.417416 3.314379 4.251381 0.000000 4.798890 2.438869 4.192306 4.995074 4.985277 2.643318 2.169017 6.025880 4.802143 5.165866 6.358962 7.020726 6.049662 6.296306 7.348118 4.850494 3.436223 1.095007 7.142850 7.221758 3.915228 2.183775 3.444244 6.267062 3.926094 4.714341 6.802407 7.897758 6.267566 6.720436 8.382087 5.600741 3.974279 5.428759 4.336413 0.000000 6.076305 6.545200 5.481959 3.934799 6.196725 6.094745 6.555071 3.446633 7.496888 3.443826 5.917381 2.181965 8.382158 2.182663 7.005097 7.538430 6.274583 7.661669 1.095856 8.173394 7.167708 8.414913 8.195823 4.355996 7.962956 4.349974 5.061790 2.514597 9.391939 2.516326 7.104696 7.964586 8.005830 7.952940 5.617171 8.085959 0.000000 6.052831 6.120324 5.486308 6.237089 3.946743 6.341425 7.732705 7.079798 3.445801 6.455398 3.442996 8.001710 2.181896 7.456420 2.183012 5.939284 8.511983 8.516194 8.178423 1.095887 9.861882 9.860863 10.474321 7.211156 4.338509 6.099841 4.344534 8.769212 2.514539 7.870031 2.517322 6.740149 6.357342 4.993623 8.198727 8.182309 9.056528 0.000000 4.632472 5.804158 5.207144 5.290597 6.700111 4.754987 3.445648 5.067133 7.385710 6.141645 7.606349 5.747541 8.760986 6.710324 8.946957 5.088264 2.171843 3.915977 6.536310 9.468600 1.095492 3.441525 2.178746 4.752407 7.018213 6.623204 7.405955 5.960796 9.396116 7.537930 9.701798 4.924654 4.833127 6.189180 2.499369 5.010577 7.259742 10.545650 0.000000 6.257508 4.841770 6.081795 6.704247 7.160016 4.664633 3.453112 7.383324 7.110248 7.013547 8.500912 8.257749 8.393355 7.926121 9.600599 6.227704 3.929019 2.173457 8.508332 9.559134 3.442249 1.095484 2.181928 7.458650 6.233151 6.793549 8.794046 8.938643 8.595539 8.383361 10.609281 6.620278 5.297928 7.045308 5.019767 2.519613 9.342136 10.540685 4.348233 0.000000 6.192115 6.110589 6.460668 6.813236 7.828323 5.438350 3.938231 7.008458 8.144322 7.393532 8.997387 7.743301 9.516783 8.089951 10.256104 6.321403 3.444690 3.437933 8.254934 10.495218 2.181072 2.182583 1.095999 6.870641 7.471223 7.546830 9.031889 8.145572 9.922374 8.720309 11.156307 6.344422 5.644842 7.352359 4.344342 4.353149 8.989796 11.544182 2.511001 2.515034 0.000000 0.3579042 0.2211821 0.1674036 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= 258 258 258 258 259 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 78352 LenC2= 13639 LenP2D= 43683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.96D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 258 258 258 259 259 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -959.820369442902 -959.940004896171 -0.119635453269 -960.061279801716 -0.121274905545 -959.210021894467 0.851257907249 -960.073069235951 -0.863047341485 -960.162957588468 -0.089888352516 -960.164564445070 -0.001606856602 -960.164849242316 -0.000284797246 -960.164889799605 -0.000040557290 -960.164894647249 -0.000004847644 -960.164934973449 -0.000040326201 -960.164935411499 -0.000000438050 -960.164935258913 0.000000152586 -960.164935636121 -0.000000377208 -960.164935647866 -0.000000011745 -960.164935649049 -0.000000001183 -960.164935649203 -0.000000000154 -960.164935649185 0.000000000018 -960.164935649192 -0.000000000007 -960.164935649 19 9.564108215534e+02 -5.955251596552e+03 2.178804437160e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.44377576e-01 2.05989493e-01 -8.13430573e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001279262 -0.008367628 -0.009844251 -0.009606618 0.020861530 0.071396662 0.006522560 -0.000009216 -0.003698121 0.000990022 0.003265807 0.003895241 0.004038418 0.000306284 0.003268643 0.007788686 -0.018158384 -0.055937969 -0.006662792 -0.000714617 0.001286206 0.000237130 0.001750911 -0.011317633 0.003931122 0.008390711 0.013332817 -0.001402616 0.004848762 0.006764728 0.002886825 -0.005475120 -0.006391359 0.000382316 -0.005512406 -0.005833615 -0.003175460 0.004219634 0.006056847 -0.000444633 -0.002857763 0.009372976 -0.005485167 -0.002934318 -0.005974937 0.001872277 -0.004071246 -0.008475081 -0.001706113 -0.013493438 -0.009714457 -0.002523714 0.006045799 0.008557572 0.001580141 -0.011114461 0.002038834 -0.011035835 0.002128893 0.001486151 0.002024618 -0.006872355 -0.005583300 0.003985856 0.007809531 0.004400646 0.010660691 0.003319108 -0.004345897 0.000440142 0.001136559 0.000248549 -0.001880054 -0.001905190 -0.003118047 -0.000007131 0.000944210 0.001293885 0.000880390 -0.000973597 -0.001952022 0.000469834 -0.003173063 -0.003873329 -0.001541350 0.002516088 0.003749591 -0.000023738 -0.001555739 0.004299455 -0.003317410 -0.001770498 -0.003526154 -0.000356124 0.007533647 -0.004241651 0.003439120 0.008879049 0.001295017 -0.006155183 0.004833869 -0.000316604 0.002566722 0.001853496 0.001724733 -0.001708117 0.000245050 0.001164287 0.000747232 -0.005087985 0.000968877 -0.005319332 0.000989294 0.000775495 0.001970461 -0.002779052 -0.003023554 0.002269008 0.003858689 0.001496588 0.003947077 0.001089153 -0.001705819 0.071396662 0.009824066 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -960.179465931406 -960.179486803057 -0.000020871651 -960.179486425728 0.000000377328 -960.179486941974 -0.000000516246 -960.179486972405 -0.000000030431 -960.179486984343 -0.000000011938 -960.179486984818 -0.000000000475 -960.179486984815 0.000000000003 -960.179486984811 0.000000000004 -960.179486985 9 9.552182496323e+02 -5.903089173587e+03 2.153499201907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V -18.772827 -18.760097 -9.994337 -9.979606 -9.936270 -9.924354 -9.919987 -9.919807 -9.915597 -9.915281 -9.914469 -9.914380 -9.913898 -9.906470 -9.906169 -9.905492 -9.905286 -9.903708 -9.903550 -9.902747 -9.902436 -9.902334 -9.901301 -0.959707 -0.938300 -0.785570 -0.782927 -0.772142 -0.720376 -0.695850 -0.683267 -0.675340 -0.673065 -0.670346 -0.641305 -0.605108 -0.574968 -0.554367 -0.547984 -0.543177 -0.538677 -0.521874 -0.497236 -0.470777 -0.466696 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0.403022 0.407187 0.411171 0.415210 0.419687 0.424304 0.430713 0.431848 0.436681 0.445390 0.453553 0.461319 0.466197 0.472496 0.485216 0.488994 0.495796 0.509392 0.516002 0.521049 0.549988 0.554182 0.560508 0.567549 0.569021 0.582554 0.593741 0.598272 0.613544 0.618238 0.621711 0.628864 0.640217 0.647175 0.652774 0.659244 0.670052 0.680325 0.696827 0.703867 0.718764 0.720678 0.736638 0.750487 0.777431 0.815260 0.829854 0.856832 0.868992 0.889771 0.896546 0.902544 0.917624 0.922760 0.923866 0.933111 0.950979 0.957215 0.962365 0.980262 0.984028 1.004365 1.007664 1.030336 1.037198 1.051935 1.061624 1.074545 1.083245 1.105429 1.111310 1.137354 1.147571 1.152497 1.159876 1.195753 1.203792 1.211590 1.242924 1.288416 1.301180 1.318337 1.342460 1.375380 1.388966 1.404075 1.435969 1.512625 1.517057 1.538112 1.767358 1.843612 22.281987 22.374929 22.395661 22.512076 22.531354 22.549422 22.561321 22.563877 22.568078 22.574127 22.610629 22.652455 22.655965 22.681898 22.687832 22.697035 22.709430 22.746557 22.777871 22.785194 22.786839 41.581728 41.601552 29.116891 29.116096 15.954432 15.957436 15.958072 15.953453 15.955976 15.953881 15.954495 15.955438 15.954842 15.954647 15.953987 15.955607 15.956005 15.955712 15.955885 15.955395 15.955608 15.954086 15.954147 15.954317 15.954026 2.547213 2.516282 1.519424 1.518524 1.494790 1.628212 1.633680 1.618341 1.608488 1.614645 1.633559 1.645932 1.677434 1.574152 1.446402 1.448507 1.480442 1.509334 1.538731 1.313903 1.052875 1.111717 1.443068 1.384657 1.360507 1.343703 1.418341 1.351794 1.362809 1.296207 1.232156 1.437219 1.256142 1.297602 1.522847 1.226744 1.683702 1.377085 1.246760 1.025285 1.351179 1.364389 1.186307 1.455927 1.396109 1.406551 1.396057 1.493660 1.997038 1.550522 1.401988 1.256004 1.398085 1.199808 1.386374 1.385564 2.293916 1.794523 1.419964 1.478136 1.384783 1.453346 1.448543 1.709643 1.972575 1.500134 1.561518 1.491672 1.354064 1.408421 1.383856 1.257985 1.266115 1.357070 1.141729 1.158572 1.258475 1.232085 1.244035 1.426708 1.410725 1.331065 1.357993 1.431274 1.460536 1.798301 1.416493 1.481155 1.528591 1.207065 1.809035 1.134462 1.149081 1.029358 1.048708 1.422785 1.323693 1.291486 1.266168 1.398411 1.365868 1.314707 1.394755 1.367258 1.422698 1.321312 1.793311 1.802397 1.713715 1.596338 1.451079 1.852048 1.615624 1.524436 1.523208 1.616182 1.583685 1.955219 1.708947 1.873180 1.814302 1.650982 1.725617 1.640586 1.810670 1.689890 1.780815 1.878853 1.681687 1.708494 1.835197 1.897325 2.080282 1.937830 2.063566 1.935410 2.101336 2.149657 1.792247 1.877207 2.059437 1.993899 1.956547 2.095060 2.121457 2.320326 1.848547 1.950677 2.159337 1.921804 1.771700 1.932795 1.988513 2.237108 2.068692 2.207208 2.966745 2.598128 3.062510 2.451369 2.325942 2.284528 1.928292 2.106572 2.246165 2.147508 2.366110 2.286751 2.392988 2.799255 2.608955 2.522229 2.608439 2.733363 2.283013 2.775093 2.693168 2.792135 2.838957 2.825024 2.889089 2.893614 2.873583 2.741344 2.920706 2.906947 2.870235 2.826089 2.899878 2.951113 2.876297 2.895198 2.887198 3.068577 2.973760 2.989455 2.924226 2.754893 2.671155 2.621730 2.676764 2.626802 2.602219 2.697059 2.638465 2.635241 2.707094 2.895571 2.845334 2.909633 2.950473 2.977915 2.889853 3.397604 2.929546 2.945618 2.973669 2.944922 5.287224 5.511907 57.409704 57.407003 57.406605 57.409745 57.396343 57.405808 57.407353 57.408378 57.404981 57.407060 57.399637 57.395647 57.397184 57.398319 57.397381 57.398336 57.394949 57.398934 57.386027 57.383370 57.381751 105.840865 105.839537 9.552182496323D+02 PT9737.600S Thu Jan 4 16:45:15 2018 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 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.309117 -0.186141 -0.023891 0.391596 0.376271 0.015971 0.291954 -0.415299 -0.418570 -0.382519 -0.367743 -0.236851 -0.245511 -0.237359 -0.249091 -0.534281 -0.303393 -0.384709 -0.246225 -0.245110 -0.273730 -0.240354 -0.229793 0.288262 0.297392 0.264732 0.262201 0.229623 0.228882 0.230393 0.229166 0.227602 0.226152 0.239739 0.293435 0.268345 0.231050 0.231063 0.235624 0.235536 0.234698 0.00000 -9.92435 -9.91999 -9.91981 -9.91560 -9.91528 -9.91447 -9.91438 -9.91390 -9.90647 -9.90617 -9.90549 -9.90529 -9.90371 -9.90355 -9.90275 -9.90244 -9.90233 -9.90130 -0.95971 -0.93830 -0.78557 -0.78293 -0.77214 -0.72038 -0.69585 -0.68327 -0.67534 -0.67307 -0.67035 -0.64130 -0.60511 -0.57497 -0.55437 -0.54798 -0.54318 -0.53868 -0.52187 -0.49724 -0.47078 -0.46670 -0.45500 -0.43698 -0.42557 -0.41839 -0.40762 -0.40002 -0.39541 -0.39257 -0.39168 -0.38857 -0.38059 -0.37611 -0.37286 -0.37152 -0.36305 -0.35784 -0.34592 -0.32539 -0.32274 -0.31831 -0.31728 -0.31434 -0.30579 -0.30488 -0.30005 -0.29206 -0.27436 -0.24009 -0.23761 -0.23335 -0.23121 -0.22390 -0.22123 -0.21394 -0.19431 -0.10167 -0.04576 -0.04458 -0.03933 -0.03817 -0.02942 -0.01352 0.05364 0.08636 0.08934 0.09067 0.09750 0.10158 0.10559 0.11131 0.12310 0.12502 0.13212 0.13424 0.13609 0.13979 0.14176 0.15171 0.15182 0.15716 0.16244 0.16436 0.16874 0.17520 0.17687 0.18527 0.20008 0.20682 0.20903 0.21432 0.21780 0.22005 0.23099 0.23881 0.24746 0.25126 0.25326 0.25967 0.26005 0.26965 0.27365 0.27808 0.28520 0.28705 0.29092 0.29777 0.30714 0.31278 0.32125 0.32472 0.33278 0.33786 0.34470 0.34680 0.35221 0.35579 0.35989 0.36320 0.36458 0.36968 0.37156 0.37950 0.38310 0.38859 0.39377 0.40081 0.40302 0.40719 0.41117 0.41521 0.41969 0.42430 0.43071 0.43185 0.43668 0.44539 0.45355 0.46132 0.46620 0.47250 0.48522 0.48899 0.49580 0.50939 0.51600 0.52105 0.54999 0.55418 0.56051 0.56755 0.56902 0.58255 0.59374 0.59827 0.61354 0.61824 0.62171 0.62886 0.64022 0.64718 0.65277 0.65924 0.67005 0.68032 0.69683 0.70387 0.71876 0.72068 0.73664 0.75049 0.77743 0.81526 0.82985 0.85683 0.86899 0.88977 0.89655 0.90254 0.91762 0.92276 0.92387 0.93311 0.95098 0.95721 0.96237 0.98026 0.98403 1.00437 1.00766 1.03034 1.03720 1.05193 1.06162 1.07455 1.08325 1.10543 1.11131 1.13735 1.14757 1.15250 1.15988 1.19575 1.20379 1.21159 1.24292 1.28842 1.30118 1.31834 1.34246 1.37538 1.38897 1.40407 1.43597 1.51262 1.51706 1.53811 1.76736 1.84361 22.28199 22.37493 22.39566 22.51208 22.53135 22.54942 22.56132 22.56388 22.56808 22.57413 22.61063 22.65246 22.65597 22.68190 22.68783 22.69703 22.70943 22.74656 22.77787 22.78519 22.78684 41.58173 41.60155 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13238 0.85931 0.94005 0.93797 1.33592 1.06199 1.00967 0.48143 0.26977 0.27542 1.13253 0.85911 0.97300 0.88541 1.30518 1.00875 1.05304 0.41206 0.35141 0.22471 1.17447 0.81350 0.72722 0.70937 0.89097 0.90056 0.72265 0.06184 0.05108 -0.01427 1.17439 0.81382 0.74923 0.44842 0.78753 0.86679 0.92979 0.23142 -0.13098 -0.19446 1.17438 0.81389 0.75038 0.41581 0.87838 0.90339 0.80397 -0.15094 -0.16210 0.13467 1.17465 0.81357 0.78304 0.46268 0.90456 0.70126 0.84092 0.03530 0.19488 0.05806 1.17436 0.81384 0.75043 0.47620 0.87721 0.84847 0.87881 -0.06116 0.03007 -0.06686 1.17437 0.81401 0.74989 0.56872 0.75812 0.91220 0.94736 0.23313 0.01727 0.24341 1.17438 0.81397 0.75333 0.55553 0.93707 0.90260 0.77437 0.06905 0.18075 0.20801 1.17437 0.81399 0.75223 0.55013 0.76020 0.92700 0.93051 0.21375 0.04901 0.17672 1.17438 0.81397 0.75297 0.56411 0.91969 0.91955 0.77508 0.00770 0.21284 0.22884 1.17441 0.81412 0.75339 0.53569 0.75920 0.91790 0.92733 0.24747 0.05659 0.04513 1.17440 0.81411 0.75296 0.53913 0.91469 0.91249 0.78082 -0.00986 0.14176 0.24233 1.17441 0.81411 0.75428 0.53811 0.75845 0.91174 0.93517 0.23663 0.00789 0.10795 1.17440 0.81412 0.75339 0.53845 0.92778 0.90212 0.77825 0.07921 0.06703 0.21407 1.17435 0.81428 0.74609 0.69112 0.96414 0.73506 0.93560 0.19768 0.07782 0.19396 1.17441 0.81389 0.75867 0.57077 0.91336 0.84005 0.85003 0.01611 0.21701 0.15088 1.17441 0.81399 0.75494 0.56122 0.90075 0.82742 0.87403 0.07115 0.18569 0.20345 1.17442 0.81415 0.75529 0.54277 0.75846 0.93184 0.91086 0.24104 0.13919 -0.02480 1.17443 0.81414 0.75551 0.54044 0.93600 0.89168 0.77298 0.13044 0.01598 0.21069 1.17440 0.81410 0.75343 0.53416 0.90142 0.83555 0.87241 0.04166 0.14327 0.18991 1.17441 0.81414 0.75399 0.53584 0.90374 0.84267 0.86227 0.05690 0.19206 0.09794 1.17445 0.81412 0.75899 0.53848 0.91828 0.82027 0.85285 0.15648 0.11907 0.07419 0.51192 0.20228 0.51625 0.23219 0.51267 0.21435 0.51510 0.22880 0.51625 0.25770 0.51628 0.25790 0.51588 0.25661 0.51620 0.25842 0.51339 0.25688 0.51269 0.27181 0.51140 0.24714 0.51306 0.19983 0.51113 0.21523 0.51587 0.25636 0.51600 0.25582 0.51565 0.25326 0.51552 0.25232 0.51551 0.25222 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 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.303910 -0.205193 -0.037378 0.324055 0.438185 0.031078 0.278649 -0.418505 -0.369085 -0.347925 -0.369136 -0.231217 -0.262849 -0.238737 -0.248828 -0.530115 -0.305196 -0.367041 -0.243208 -0.242298 -0.260313 -0.233957 -0.227178 0.285801 0.251565 0.272984 0.256098 0.226051 0.225818 0.227503 0.225383 0.229723 0.215498 0.241458 0.287109 0.273641 0.227763 0.228184 0.231098 0.232153 0.232270 0.00000 3.31739598e-01 1.94803904e-01 -8.13425740e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8432 0.4951 -2.0675 2.2871 -119.2977 -120.1748 -133.5955 2.1112 -3.3889 -0.1573 5.0583 4.1812 -9.2395 2.1112 -3.3889 -0.1573 9.2619 -4.3852 -41.3979 6.4973 48.9397 -16.1323 14.5172 -5.2862 3.9457 2.8827 -4608.0332 -2872.0246 -1051.6949 -53.6745 100.8688 -261.1087 49.8826 227.8596 -17.4992 -1336.7553 -1072.5789 -636.5792 84.8761 90.6052 -80.6060 0 -960.179487 5.734E-9 1.851E-5 3.7607166,3.1086451,-6.8693617,1.5696059,-2.5195701,-0.116939 C01 [X(C21H18O2)] 0.3317396 0.1948039 -0.8134257 @ 0.000027934 0.000015084 -0.000090601 0.000021438 -0.000026202 -0.000031432 -0.000004086 -0.000010653 0.000115206 -0.000008319 0.000009886 -0.000003918 0.000004562 -0.000015774 0.000012166 -0.000065346 0.000018766 0.000045255 0.000021890 -0.000014502 -0.000043877 0.000002215 -0.000014786 -0.000022974 0.000017676 -0.000002174 -0.000014174 0.000001161 0.000013206 -0.000016346 0.000015625 0.000007551 -0.000015162 -0.000001965 0.000010454 -0.000013884 0.000003120 0.000014985 0.000005054 -0.000002004 -0.000017952 -0.000010219 -0.000007399 0.000001859 -0.000005359 -0.000003382 -0.000002521 0.000012235 -0.000009289 -0.000005303 0.000021036 -0.000007262 -0.000005029 0.000022010 -0.000001650 -0.000003235 0.000000155 -0.000005904 -0.000002257 -0.000001633 0.000017983 0.000012651 0.000007922 -0.000003409 -0.000002842 0.000012551 0.000003804 -0.000003932 -0.000003248 0.000002574 0.000008578 -0.000004002 -0.000012796 0.000004042 0.000010989 -0.000003313 -0.000008243 -0.000001603 -0.000004442 0.000004158 0.000000566 -0.000000076 0.000002881 -0.000012452 0.000003132 -0.000002105 0.000007432 -0.000003570 -0.000006493 -0.000008708 -0.000001973 0.000002316 -0.000007780 0.000001481 0.000009531 0.000002979 0.000002950 0.000007421 0.000004199 -0.000001622 0.000009440 0.000003847 0.000003473 0.000006438 0.000001988 0.000003187 -0.000002094 0.000009861 -0.000004575 -0.000002697 -0.000014728 -0.000000987 -0.000005650 -0.000001815 -0.000001011 -0.000000574 0.000002641 -0.000000676 -0.000003033 0.000014528 0.000000854 -0.000001194 0.000011298 284.22349999999983 AuxInfo=1/0/N:16,23,19,20,21,22,12,14,13,15,17,18,8,10,9,11,7,4,5,6,3,2,1/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:41OO1CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s3;s6;s4;s5;s4;s5;s8;s9;s10;s11;s1;s7;s7;s12s14;s13s15;s17;s18;s21s22;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000230216 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C21H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.22349999999983 0 1 AuxInfo=1/0/N:16,23,19,20,21,22,12,14,13,15,17,18,8,10,9,11,7,4,5,6,3,2,1/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:41OO1CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s3;s6;s4;s5;s4;s5;s8;s9;s10;s11;s1;s7;s7;s12s14;s13s15;s17;s18;s21s22;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29491.inp" -scrdir="/scratch/" chk=000230216-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 000230216 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 (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| 0.000408 0.000063 0.086500 0.027043 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.835529e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1834.1922050497 266 624 266 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 41 41 41 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 0 284.22349999999983 AuxInfo=1/0/N:16,23,19,20,21,22,12,14,13,15,17,18,8,10,9,11,7,4,5,6,3,2,1/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:41OO1CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s3;s6;s4;s5;s4;s5;s8;s9;s10;s11;s1;s7;s7;s12s14;s13s15;s17;s18;s21s22;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.646355 0.000000 1.484775 2.449683 0.000000 2.418993 3.218948 1.547491 0.000000 2.469144 2.882458 1.544537 2.555816 0.000000 2.525867 1.266383 1.573211 2.483256 2.604057 0.000000 2.980266 2.398408 2.682402 3.335482 3.965803 1.503327 0.000000 2.699954 4.541285 2.583302 1.415092 3.602928 3.621234 4.086072 0.000000 3.386879 2.896708 2.600956 3.838429 1.418490 3.023113 4.354117 4.967539 0.000000 3.753599 3.207336 2.558951 1.418104 3.166889 2.977859 3.940984 2.446866 4.268386 0.000000 3.194097 4.156536 2.547223 2.923897 1.418693 3.875723 5.195008 3.638839 2.438245 3.439764 0.000000 4.111469 5.543714 3.880022 2.451467 4.781772 4.763482 5.156916 1.413738 6.164988 2.822165 4.602188 0.000000 4.568114 4.157944 3.891944 4.977625 2.459667 4.423840 5.761800 6.035467 1.412650 5.291396 2.815441 7.154815 0.000000 4.866553 4.515970 3.862894 2.453360 4.462621 4.293478 5.040337 2.825206 5.616958 1.410984 4.447590 2.443306 6.539973 0.000000 4.426706 5.118197 3.857072 4.312362 2.462239 5.046252 6.421465 4.998588 2.821271 4.650120 1.411119 5.861472 2.440168 5.568848 0.000000 1.467089 4.071953 2.496289 3.788395 2.950596 3.110570 3.421464 4.160640 3.294617 5.020898 3.814214 5.569937 4.339930 6.236410 4.746143 0.000000 2.910168 3.691791 3.150989 3.465074 4.632499 2.588519 1.422870 3.701088 5.286238 4.321201 5.656214 4.689759 6.683050 5.190043 6.979162 3.523945 0.000000 4.300271 2.797523 3.937772 4.639935 5.009527 2.491337 1.424483 5.469702 5.075615 5.005845 6.337498 6.460006 6.419371 6.069940 7.458096 4.447874 2.452946 0.000000 5.015761 5.539504 4.386129 2.838944 5.138993 5.040869 5.567468 2.453099 6.445033 2.450650 4.952382 1.413462 7.380660 1.415005 6.120619 6.472062 5.352291 6.726632 0.000000 5.001551 5.124348 4.390747 5.176263 2.850875 5.273864 6.666129 6.056498 2.452220 5.457219 2.448484 7.033814 1.413043 6.526180 1.413922 4.974778 7.427208 7.499384 7.248372 0.000000 4.185320 4.834501 4.557732 4.807668 6.020809 3.864330 2.455482 4.877931 6.586224 5.579499 7.057394 5.694025 7.980183 6.301960 8.372860 4.587346 1.411026 2.820542 6.356588 8.785380 0.000000 5.244020 4.195946 5.132535 5.714883 6.313244 3.802498 2.461937 6.326887 6.415190 6.130067 7.611746 7.225248 7.756584 7.050688 8.772533 5.323006 2.833535 1.407727 7.555688 8.842279 2.448468 0.000000 5.199873 5.042671 5.386653 5.786789 6.744941 4.342607 2.842236 6.081874 7.073450 6.376348 7.926349 6.896861 8.455210 7.154530 9.180558 5.384582 2.452809 2.444469 7.395556 9.420851 1.414323 1.416119 0.000000 2.274506 4.991879 2.774145 2.167815 3.801415 3.909825 4.196005 1.093368 5.111630 3.432874 3.853065 2.186012 6.166670 3.918435 5.170445 3.626976 3.591225 5.614538 3.447934 6.199487 4.690433 6.372829 5.988825 0.000000 3.573428 2.407131 2.829386 4.199778 2.183899 2.679100 3.839775 5.387156 1.093359 4.610030 3.435551 6.625765 2.166564 6.010469 3.914418 3.282250 4.938225 4.311093 6.895546 3.435191 6.128264 5.632231 6.424397 5.513303 0.000000 4.155780 2.577410 2.742970 2.178257 3.050705 2.791804 3.942550 3.438355 3.846089 1.095834 3.528757 3.917984 4.820153 2.178607 4.573081 5.217005 4.657732 4.785702 3.444173 5.134523 5.912234 6.019180 6.504660 4.334257 4.089482 0.000000 3.217947 4.647167 2.725155 2.558527 2.176381 4.191984 5.376278 2.920309 3.431516 3.139774 1.095102 3.716807 3.910534 3.893020 2.172665 4.144696 5.603214 6.640855 4.146195 3.438162 6.982259 7.837544 7.988184 3.182790 4.344105 3.546196 0.000000 4.717184 6.554323 4.756383 3.441376 5.665285 5.686990 5.931826 2.174908 7.065964 3.918178 5.389281 1.096039 8.025870 3.438493 6.596660 6.125425 5.251999 7.246695 2.179399 7.831204 6.102236 7.887082 7.387457 2.515422 7.545916 5.013982 4.426251 0.000000 5.410083 4.637501 4.770826 5.944090 3.447611 5.055544 6.309753 7.049521 2.173359 6.206619 3.911237 8.192283 1.095824 7.479763 3.435659 4.975862 7.334284 6.766995 8.388266 2.178859 8.559274 8.073933 8.889303 7.162545 2.485165 5.626475 5.006337 9.078916 0.000000 5.857009 4.954033 4.730695 3.443082 5.181723 4.974558 5.747707 3.920854 6.200135 2.172414 5.154891 3.438497 7.031829 1.095665 6.131389 7.177017 6.028336 6.615995 2.181419 7.007665 7.082567 7.596833 7.807343 5.014048 6.564979 2.503361 4.690116 4.347536 7.910135 0.000000 5.194962 6.113220 4.719366 4.931694 3.450434 6.004219 7.356296 5.413961 3.917057 5.212746 2.173847 6.093135 3.436080 5.917104 1.095814 5.595706 7.808922 8.453067 6.329916 2.180554 9.201909 9.750915 10.088631 5.583193 5.010220 5.247150 2.496613 6.722906 4.345760 6.440145 0.000000 2.050214 5.077875 3.389955 4.465468 3.943403 4.024310 4.043912 4.521743 4.354733 5.798750 4.616995 5.876319 5.303829 6.904430 5.520237 1.101225 3.791753 5.052658 6.943443 5.828623 4.632550 5.702446 5.522806 3.758148 4.358528 6.126812 4.791814 6.254302 5.919602 7.904604 6.259898 0.000000 2.141116 3.642116 2.777812 4.179162 3.328282 2.785870 2.869055 4.750457 3.355860 5.262463 4.461739 6.146004 4.498403 6.547263 5.374238 1.108620 3.226155 3.626443 6.928117 5.396759 4.167127 4.477223 4.709623 4.348764 2.976331 5.296567 4.907753 6.777546 4.960182 7.414616 6.323218 1.801616 0.000000 2.135934 4.350180 2.827205 4.180109 2.661792 3.621346 4.251822 4.656723 2.766046 5.316534 3.362177 6.047946 3.537118 6.567620 4.020533 1.105557 4.543281 5.210738 6.883822 4.102404 5.660264 6.201222 6.398542 4.187683 2.959403 5.412071 3.888834 6.635372 4.153732 7.462595 4.872542 1.805906 1.807682 0.000000 2.330159 4.048495 2.810605 2.888675 4.321129 2.828864 2.180608 2.801205 5.211110 3.960499 5.128393 3.827310 6.557181 4.739010 6.491070 3.252442 1.090748 3.443046 4.688765 7.113588 2.173984 3.924283 3.440455 2.551673 5.085047 4.515694 4.912135 4.305467 7.328529 5.692526 7.221687 3.417415 3.314378 4.251381 0.000000 4.798890 2.438869 4.192306 4.995074 4.985276 2.643317 2.169016 6.025880 4.802142 5.165866 6.358962 7.020726 6.049661 6.296306 7.348118 4.850494 3.436223 1.095007 7.142850 7.221758 3.915228 2.183775 3.444244 6.267061 3.926094 4.714341 6.802407 7.897758 6.267565 6.720435 8.382087 5.600740 3.974279 5.428759 4.336412 0.000000 6.076306 6.545200 5.481959 3.934799 6.196725 6.094746 6.555071 3.446633 7.496888 3.443826 5.917382 2.181965 8.382158 2.182663 7.005096 7.538430 6.274583 7.661669 1.095856 8.173394 7.167707 8.414913 8.195824 4.355996 7.962956 4.349974 5.061790 2.514598 9.391939 2.516325 7.104696 7.964586 8.005830 7.952940 5.617171 8.085958 0.000000 6.052831 6.120324 5.486308 6.237090 3.946744 6.341426 7.732705 7.079798 3.445801 6.455399 3.442996 8.001710 2.181896 7.456421 2.183012 5.939284 8.511983 8.516195 8.178424 1.095887 9.861882 9.860864 10.474321 7.211157 4.338510 6.099841 4.344534 8.769212 2.514539 7.870031 2.517322 6.740149 6.357342 4.993623 8.198727 8.182309 9.056529 0.000000 4.632472 5.804158 5.207144 5.290596 6.700111 4.754987 3.445648 5.067133 7.385710 6.141645 7.606349 5.747541 8.760986 6.710324 8.946957 5.088264 2.171842 3.915977 6.536310 9.468600 1.095492 3.441524 2.178746 4.752407 7.018212 6.623204 7.405955 5.960796 9.396116 7.537929 9.701798 4.924653 4.833127 6.189181 2.499369 5.010577 7.259742 10.545650 0.000000 6.257508 4.841770 6.081795 6.704247 7.160016 4.664633 3.453112 7.383324 7.110249 7.013547 8.500912 8.257749 8.393355 7.926121 9.600599 6.227704 3.929019 2.173457 8.508332 9.559134 3.442248 1.095484 2.181927 7.458649 6.233151 6.793549 8.794047 8.938644 8.595539 8.383361 10.609281 6.620277 5.297929 7.045308 5.019767 2.519613 9.342136 10.540686 4.348232 0.000000 6.192115 6.110590 6.460668 6.813236 7.828322 5.438349 3.938232 7.008458 8.144322 7.393532 8.997388 7.743301 9.516783 8.089951 10.256104 6.321403 3.444690 3.437932 8.254934 10.495218 2.181073 2.182582 1.095999 6.870641 7.471223 7.546829 9.031889 8.145573 9.922374 8.720309 11.156307 6.344422 5.644843 7.352359 4.344342 4.353149 8.989796 11.544182 2.511002 2.515034 0.000000 C21H18O2 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 0 284.22349999999983 AuxInfo=1/0/N:16,23,19,20,21,22,12,14,13,15,17,18,8,10,9,11,7,4,5,6,3,2,1/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:41OO1CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s3;s6;s4;s5;s4;s5;s8;s9;s10;s11;s1;s7;s7;s12s14;s13s15;s17;s18;s21s22;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3579042 0.2211821 0.1674036 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= 78352 LenC2= 13639 LenP2D= 43683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.96D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 257 258 258 258 259 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -959.849125173241 -959.957502767664 -0.108377594423 -960.038646575070 -0.081143807406 -959.356697185305 0.681949389765 -960.121595068104 -0.764897882799 -960.175880145350 -0.054285077245 -960.179121821623 -0.003241676273 -960.179313460180 -0.000191638557 -960.179380144652 -0.000066684471 -960.179386454447 -0.000006309795 -960.179419119784 -0.000032665337 -960.179418995784 0.000000124000 -960.179419508439 -0.000000512655 -960.179419736750 -0.000000228310 -960.179419767033 -0.000000030283 -960.179419767712 -0.000000000679 -960.179419767793 -0.000000000081 -960.179419767809 -0.000000000016 -960.179419768 18 9.552184590286e+02 -5.903089354458e+03 2.153499270612e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284796. IVT= 234532 IEndB= 234532 NGot= 939524096 MDV= 308756249 LenX= 308756249 LenY= 308685052 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= 35511 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640062393. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 5.08D+02 1.16D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.11D+02 1.33D+00. 123 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 4.58D-01 5.70D-02. 123 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 1.50D-04 7.32D-04. 95 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 4.35D-08 1.80D-05. 10 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 5.06D-12 1.47D-07. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 1.79D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 600 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.449 -2.044 235.765 14.158 23.971 174.190 460.243 -1.791 446.078 50.638 98.386 383.473 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5002.100S Thu Jan 4 17:06:26 2018 -18.77282 -18.76010 -9.99433 -9.97960 -9.93628 -9.92435 -9.91999 -9.91981 -9.91559 -9.91528 -9.91447 -9.91438 -9.91390 -9.90647 -9.90617 -9.90549 -9.90528 -9.90370 -9.90354 -9.90275 -9.90244 -9.90233 -9.90130 -0.95970 -0.93830 -0.78556 -0.78293 -0.77214 -0.72037 -0.69585 -0.68327 -0.67534 -0.67306 -0.67034 -0.64131 -0.60511 -0.57497 -0.55437 -0.54798 -0.54318 -0.53867 -0.52187 -0.49723 -0.47077 -0.46669 -0.45500 -0.43698 -0.42557 -0.41839 -0.40762 -0.40002 -0.39541 -0.39257 -0.39168 -0.38857 -0.38059 -0.37611 -0.37286 -0.37152 -0.36305 -0.35784 -0.34593 -0.32538 -0.32274 -0.31831 -0.31728 -0.31434 -0.30579 -0.30488 -0.30005 -0.29206 -0.27435 -0.24009 -0.23761 -0.23336 -0.23121 -0.22390 -0.22123 -0.21394 -0.19431 -0.10166 -0.04575 -0.04458 -0.03933 -0.03818 -0.02942 -0.01352 0.05364 0.08635 0.08934 0.09067 0.09750 0.10158 0.10559 0.11130 0.12309 0.12502 0.13211 0.13423 0.13609 0.13979 0.14176 0.15171 0.15183 0.15716 0.16243 0.16437 0.16874 0.17520 0.17687 0.18527 0.20008 0.20679 0.20902 0.21431 0.21780 0.22004 0.23097 0.23880 0.24745 0.25126 0.25323 0.25968 0.26004 0.26965 0.27363 0.27808 0.28521 0.28703 0.29092 0.29778 0.30715 0.31278 0.32125 0.32470 0.33281 0.33787 0.34467 0.34678 0.35222 0.35581 0.35989 0.36321 0.36458 0.36966 0.37156 0.37947 0.38310 0.38860 0.39377 0.40082 0.40303 0.40717 0.41117 0.41524 0.41968 0.42433 0.43073 0.43189 0.43667 0.44541 0.45357 0.46132 0.46621 0.47247 0.48522 0.48898 0.49580 0.50939 0.51600 0.52106 0.55001 0.55417 0.56055 0.56758 0.56901 0.58254 0.59378 0.59827 0.61354 0.61824 0.62171 0.62888 0.64022 0.64711 0.65281 0.65928 0.67005 0.68039 0.69683 0.70390 0.71880 0.72069 0.73664 0.75050 0.77743 0.81525 0.82990 0.85683 0.86899 0.88978 0.89653 0.90256 0.91762 0.92276 0.92387 0.93312 0.95099 0.95721 0.96240 0.98026 0.98404 1.00436 1.00766 1.03039 1.03721 1.05193 1.06164 1.07454 1.08321 1.10544 1.11131 1.13735 1.14755 1.15250 1.15986 1.19575 1.20379 1.21158 1.24292 1.28842 1.30117 1.31832 1.34244 1.37539 1.38896 1.40409 1.43595 1.51261 1.51706 1.53812 1.76733 1.84361 22.28199 22.37493 22.39566 22.51208 22.53135 22.54942 22.56132 22.56388 22.56808 22.57413 22.61063 22.65246 22.65597 22.68190 22.68783 22.69703 22.70943 22.74656 22.77787 22.78519 22.78684 41.58173 41.60156 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 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.304054 -0.205247 -0.036828 0.323898 0.438090 0.031227 0.278275 -0.418558 -0.369177 -0.348026 -0.369192 -0.231235 -0.262741 -0.238602 -0.248866 -0.530085 -0.304952 -0.367013 -0.243270 -0.242336 -0.260305 -0.233857 -0.227155 0.285788 0.251567 0.273089 0.256135 0.226066 0.225771 0.227468 0.225396 0.229704 0.215493 0.241460 0.286963 0.273638 0.227792 0.228194 0.231115 0.232107 0.232262 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 O O C C C C C C C C C C C C C C C C C C C C C -0.304054 -0.205247 -0.036828 0.323898 0.438090 0.031227 0.278275 -0.132770 -0.117610 -0.074937 -0.113058 -0.005170 -0.036970 -0.011135 -0.023470 0.156572 -0.017988 -0.093375 -0.015477 -0.014142 -0.029190 -0.001750 0.005108 0.00000 4.44997839e-01 -1.10266717e-01 7.74589879e-01 2.69448960e+02 -2.04423990e+00 2.35765350e+02 1.41584832e+01 2.39707021e+01 1.74190167e+02 -11.0609 -5.2996 0.0007 0.0007 0.0008 2.6667 23.3203 32.4467 37.8350 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2476 32.2839 37.7978 56.2004 63.1482 82.5215 102.2900 132.2636 148.4661 161.7973 175.7471 186.0656 234.8152 253.4475 257.9230 284.3531 297.9482 347.1184 362.1583 397.9730 402.1496 404.3984 409.9743 455.9578 488.2483 509.8314 583.2338 604.5623 613.9601 615.6748 617.1572 637.3594 677.6394 688.6641 695.1446 704.6594 708.7742 758.5496 770.4753 788.7786 831.3513 851.7021 853.4224 865.1364 900.0835 926.6412 939.6269 943.5847 946.3388 979.1462 985.3089 989.2617 989.5124 991.6779 993.0158 996.2200 1000.0744 1004.7579 1009.4053 1024.6217 1030.0252 1030.4458 1039.8393 1085.7539 1087.8374 1092.8047 1117.6818 1146.5769 1170.9531 1172.5997 1173.5861 1173.9966 1189.7993 1192.6088 1198.8880 1205.9836 1242.1135 1318.1421 1320.8239 1324.4732 1377.0709 1380.7455 1384.0581 1432.6824 1433.2236 1433.6116 1435.0144 1458.1089 1473.4097 1475.5763 1477.9452 1482.5870 1550.2674 1585.8759 1588.3205 1590.3042 1606.3569 1607.9498 1610.4860 2957.6541 3049.0089 3108.8529 3123.7869 3124.0372 3127.8077 3133.4609 3133.9730 3140.4556 3146.0199 3147.3228 3153.4381 3159.3646 3160.0454 3165.9467 3171.2381 3172.5234 3200.8796 4.6907 4.0947 4.2178 4.0284 4.9946 4.3450 2.6484 1.7766 4.8079 3.1813 3.6558 4.3897 3.7993 4.1551 4.6131 5.2547 5.0985 6.6150 4.6813 2.7844 3.0564 3.1729 3.8280 4.1563 3.8771 5.0512 4.6140 6.1084 6.4015 6.3928 6.2700 6.3087 5.8047 3.1410 2.0194 1.6328 1.8763 1.8892 2.0966 2.2297 4.8707 1.2598 1.2467 1.2462 2.9648 2.4917 1.9063 1.7404 1.7663 1.3947 1.4243 3.7209 5.7640 4.4214 1.6793 1.3664 1.6557 1.3421 3.1647 4.0880 2.6323 2.3580 2.1962 1.6107 1.5929 1.6635 1.2680 1.7021 1.6009 1.2322 1.0661 1.1633 1.1654 1.1637 1.1342 3.0561 4.8226 1.3317 1.3300 1.3404 7.7969 8.8538 8.4044 1.7842 2.2729 2.1560 1.3214 1.0514 1.0784 2.0947 2.1570 2.1509 9.2188 6.2082 6.2513 6.2744 5.9283 6.0579 6.0789 1.0336 1.1008 1.1004 1.0847 1.0849 1.0854 1.0886 1.0885 1.0894 1.0940 1.0933 1.0943 1.0971 1.0979 1.0996 1.0979 1.0966 1.0939 0.0015 0.0025 0.0036 0.0075 0.0117 0.0174 0.0163 0.0183 0.0624 0.0491 0.0665 0.0895 0.1234 0.1573 0.1808 0.2503 0.2667 0.4696 0.3618 0.2598 0.2912 0.3057 0.3791 0.5091 0.5445 0.7736 0.9247 1.3154 1.4217 1.4277 1.4071 1.5099 1.5705 0.8777 0.5749 0.4777 0.5554 0.6405 0.7333 0.8174 1.9834 0.5384 0.5350 0.5495 1.4152 1.2606 0.9916 0.9130 0.9320 0.7878 0.8147 2.1455 3.3252 2.5618 0.9756 0.7990 0.9757 0.7983 1.8998 2.5287 1.6454 1.4752 1.3991 1.1187 1.1106 1.1705 0.9333 1.3184 1.2932 0.9982 0.8651 0.9447 0.9720 0.9752 0.9605 2.6188 4.3838 1.3633 1.3670 1.3854 8.7113 9.9450 9.4856 2.1577 2.7508 2.6107 1.6033 1.3171 1.3793 2.6872 2.7760 2.7855 13.0538 9.1992 9.2917 9.3493 9.0129 9.2281 9.2894 5.3274 6.0297 6.2663 6.2360 6.2382 6.2565 6.2976 6.2988 6.3304 6.3794 6.3809 6.4115 6.4522 6.4594 6.4937 6.5055 6.5031 6.6035 0.6246 0.5683 0.2601 0.0383 0.4060 0.4345 3.3723 1.2606 0.9795 3.3561 0.4784 0.8906 0.3231 4.9678 3.7373 18.4117 3.0079 0.9947 0.3246 0.2180 0.4819 1.2688 4.9619 0.9096 1.8331 3.7109 5.1984 21.8307 0.7648 0.0229 5.8670 62.5359 1.2653 18.1993 52.4469 52.2175 56.9166 83.4077 23.8228 46.9874 48.0617 1.5111 0.1713 0.4239 1.8683 10.0886 6.3901 0.4332 0.5299 0.2586 1.4938 0.6611 1.7244 0.7191 0.2214 0.5044 0.9159 0.2134 8.7564 76.9919 14.2227 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