Gaussian 09 GINC-KIMIK2069 CBGUSER 000264467 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 264.23539999999986 0 1 AuxInfo=1/0/N:22,21,19,20,17,18,14,15,10,11,16,12,8,7,13,9,5,6,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:40C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s8;s2;s3;s4;s9;s5;s6;s12s13;s10;s11;s14s17;s15s18;s9;s13;s7;s8;s12;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4051.inp" -scrdir="/scratch/" chk=000264467.chk nprocshared=4 mem=3GB #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 000264467 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 12 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 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 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 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 (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 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 21 21 21 22 22 22 2 3 4 5 10 6 11 8 12 7 14 7 15 23 9 24 13 21 17 26 18 27 16 25 16 22 19 28 20 29 30 19 31 20 32 33 34 35 36 37 38 39 40 1.4102 1.4102 1.4839 1.4329 1.446 1.4329 1.446 1.4022 1.4004 1.4015 1.4459 1.4015 1.4459 1.0893 1.4004 1.0895 1.4138 1.4952 1.3623 1.0916 1.3623 1.0916 1.3965 1.0887 1.4016 1.4951 1.362 1.0888 1.362 1.0888 1.0891 1.4377 1.0885 1.4377 1.0885 1.0887 1.0887 1.0979 1.0993 1.0993 1.0993 1.0993 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 3 1 1 5 1 1 6 1 1 8 2 2 7 3 3 7 5 5 6 4 4 9 8 8 13 2 2 17 3 3 18 4 4 16 9 9 16 5 5 19 6 6 20 12 12 13 10 10 19 11 11 20 14 14 17 15 15 18 9 9 9 35 35 36 13 13 13 38 38 39 1 1 1 2 2 2 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 3 4 4 5 10 10 6 11 11 8 12 12 7 14 14 7 15 15 6 23 23 9 24 24 13 21 21 17 26 26 18 27 27 16 25 25 16 22 22 19 28 28 20 29 29 13 30 30 19 31 31 20 32 32 17 33 33 18 34 34 35 36 37 36 37 37 38 39 40 39 40 40 120.6092 119.6953 119.6955 119.4466 122.2347 118.3187 119.4466 122.2349 118.3186 119.9505 120.1656 119.8838 119.833 118.9409 121.2261 119.8329 118.941 121.2261 120.8318 119.5842 119.584 120.5767 119.3128 120.1105 119.5467 119.6238 120.8295 121.0339 117.8757 121.0904 121.0339 117.8757 121.0904 119.7275 120.011 120.2615 119.3571 120.856 119.7869 120.7971 117.8939 121.3091 120.7972 117.8939 121.3089 120.9082 119.3229 119.769 120.5168 121.2412 118.242 120.5168 121.2411 118.2421 120.3925 121.3513 118.2562 120.3926 121.3513 118.2561 112.6394 111.253 111.2677 107.0159 107.0096 107.3694 111.2566 111.2463 112.6513 107.351 107.0222 107.0276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 3 3 4 4 2 2 4 4 2 2 3 3 1 1 10 10 1 1 5 5 1 1 11 11 1 1 6 6 1 1 12 12 1 1 8 8 2 2 14 14 2 2 7 7 3 3 15 15 3 3 7 7 4 4 24 24 8 8 21 21 8 8 8 13 13 13 2 2 26 26 3 3 27 27 4 4 25 25 9 9 22 22 9 9 9 16 16 16 5 5 28 28 6 6 29 29 10 10 31 31 11 11 32 32 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 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 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 6 6 6 6 11 11 11 11 8 8 8 8 12 12 12 12 7 7 7 7 14 14 14 14 7 7 7 7 15 15 15 15 9 9 9 9 13 13 13 13 21 21 21 21 21 21 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 22 22 22 22 22 22 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 5 10 5 10 6 11 6 11 8 12 8 12 7 14 7 14 17 26 17 26 7 15 7 15 18 27 18 27 9 24 9 24 16 25 16 25 6 23 6 23 19 28 19 28 5 23 5 23 20 29 20 29 13 21 13 21 16 22 16 22 35 36 37 35 36 37 19 31 19 31 20 32 20 32 13 30 13 30 12 30 12 30 38 39 40 38 39 40 17 33 17 33 18 34 18 34 14 33 14 33 15 34 15 34 -0.0146 179.9891 179.9736 -0.0227 0.0177 -179.9859 -179.9705 0.0259 90.0148 -89.9859 -89.9969 90.0024 0.0041 -179.9935 -179.9995 0.0029 179.9911 -0.006 -0.0052 179.9977 -0.0103 179.9877 179.9931 -0.0088 -179.9888 0.0084 0.0077 -179.9951 -179.9985 -0.0014 0.0022 179.9993 179.9984 -0.0017 -0.0024 179.9976 0.0032 -179.9891 -179.9993 0.0084 0.001 179.9934 -179.9966 -0.0042 -0.0001 179.9922 -179.9981 -0.0058 0.0039 -179.9868 -179.9981 0.0112 0.0006 -179.9872 -179.9965 0.0157 -0.0033 -179.9922 179.9844 -0.0045 -0.1522 120.008 -120.3148 179.8601 -59.9797 59.6975 0.0035 -179.9857 -179.9995 0.0113 -0.0014 179.9877 -179.9985 -0.0094 -0.0003 -179.9974 179.9997 0.0027 0.0032 -179.9998 179.9922 -0.0108 -59.7082 59.9339 -179.8874 120.303 -120.0549 0.1238 -0.0028 179.9911 -179.9949 -0.0009 0.0025 -179.9904 179.9929 0.0 0.0006 -179.9936 179.9901 -0.004 -0.0038 179.9892 -179.9933 -0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 240 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 12626 LenP2D= 40510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.93D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00829 0.00831 0.00979 0.01502 0.01539 0.01604 0.01636 0.01638 0.01665 0.01691 0.01717 0.01736 0.01838 0.01885 0.01887 0.01911 0.01921 0.01979 0.02003 0.02047 0.02047 0.02069 0.02071 0.02074 0.02088 0.02088 0.02096 0.02100 0.02113 0.02182 0.02186 0.02330 0.02333 0.07152 0.07159 0.07161 0.07176 0.12409 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16060 0.16371 0.22000 0.22000 0.22402 0.22515 0.22576 0.23117 0.23568 0.24466 0.24494 0.24638 0.24981 0.25000 0.25000 0.25000 0.25023 0.25251 0.32028 0.32893 0.33758 0.33761 0.33763 0.33805 0.33907 0.33945 0.34384 0.34581 0.34624 0.34847 0.34898 0.34935 0.34952 0.34957 0.34960 0.34960 0.34978 0.34989 0.35042 0.35293 0.35298 0.37044 0.37095 0.37758 0.38673 0.39554 0.40608 0.41103 0.41331 0.41541 0.43514 0.44732 0.45063 0.45088 0.45388 0.45854 0.47123 0.50245 0.50258 0.50952 0.51796 RFO step: Lambda=-2.88872444D-05. 1 2 3 0.00207808 0.00000424 0.00000000 0.00000430 0.00000103 0.00000103 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 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.70147 2.70147 2.84261 2.75887 2.73117 2.75887 2.73117 2.68046 2.67720 2.67365 2.72779 2.67365 2.72779 2.07408 2.67671 2.07287 2.70156 2.86895 2.62705 2.06880 2.62705 2.06879 2.67018 2.07089 2.67728 2.86836 2.62490 2.07288 2.62490 2.07288 2.07302 2.72263 2.07096 2.72264 2.07096 2.07088 2.07088 2.08539 2.09303 2.09299 2.09301 2.09304 2.08578 2.09395 2.09462 2.09460 2.09137 2.13040 2.06142 2.09137 2.13040 2.06142 2.10682 2.11159 2.06477 2.08645 2.07958 2.11716 2.08645 2.07958 2.11716 2.11679 2.08320 2.08320 2.13093 2.07295 2.07931 2.07986 2.09542 2.10791 2.11385 2.06624 2.10309 2.11386 2.06623 2.10310 2.09761 2.08699 2.09858 2.07130 2.10948 2.10240 2.11130 2.06425 2.10764 2.11130 2.06425 2.10764 2.12189 2.08345 2.07784 2.10502 2.09970 2.07847 2.10501 2.09970 2.07847 2.09520 2.10610 2.08188 2.09520 2.10610 2.08188 1.94207 1.94897 1.94908 1.87993 1.88000 1.85974 1.94911 1.94902 1.94174 1.85948 1.88026 1.88021 -0.00065 3.14137 -3.13636 0.00565 0.00066 -3.14138 3.13637 -0.00566 1.56796 -1.57360 -1.56775 1.57387 0.00029 3.14152 3.14147 -0.00048 -3.14148 0.00071 0.00053 -3.14047 -0.00030 -3.14154 -3.14146 0.00048 3.14150 -0.00070 -0.00053 3.14045 3.14157 -0.00002 -0.00005 3.14155 3.14158 0.00001 0.00002 -3.14156 0.00007 -3.14144 -3.14115 0.00051 -0.00003 3.14137 3.14120 -0.00059 -0.00007 3.14145 3.14116 -0.00050 0.00003 -3.14137 -3.14120 0.00059 0.00003 -3.14138 -3.14156 0.00021 0.00001 -3.14140 3.14142 0.00001 -0.00205 2.09927 -2.10352 3.13973 -1.04213 1.03826 -0.00007 -3.14115 3.14092 -0.00016 0.00007 3.14115 -3.14090 0.00018 0.00002 -3.14157 -3.14159 0.00000 -0.00004 3.14155 3.14137 -0.00022 -1.03856 1.04155 -3.14017 2.10321 -2.09986 0.00161 0.00050 -3.14159 -3.14089 0.00020 -0.00050 -3.14159 3.14089 -0.00020 -0.00046 -3.14156 3.14062 -0.00048 0.00046 3.14155 -3.14062 0.00047 -0.00018 -0.00018 -0.00053 0.00045 -0.00078 0.00044 -0.00078 -0.00025 -0.00036 -0.00025 -0.00088 -0.00025 -0.00088 -0.00005 -0.00030 -0.00007 -0.00039 0.00014 0.00060 -0.00011 0.00060 -0.00011 -0.00033 -0.00008 -0.00030 0.00014 0.00060 -0.00012 0.00060 -0.00012 -0.00011 -0.00128 -0.00009 -0.00128 -0.00009 -0.00014 -0.00014 -0.00027 -0.00017 -0.00017 -0.00017 -0.00017 -0.00026 0.00025 -0.00012 -0.00012 -0.00013 0.00020 -0.00007 -0.00013 0.00020 -0.00007 -0.00001 0.00016 -0.00015 -0.00016 -0.00011 0.00027 -0.00016 -0.00011 0.00027 0.00032 -0.00016 -0.00016 0.00011 -0.00006 -0.00005 0.00000 0.00002 -0.00002 0.00010 0.00033 -0.00043 0.00010 0.00033 -0.00043 0.00004 -0.00003 0.00000 -0.00010 0.00001 0.00009 0.00014 0.00031 -0.00045 0.00014 0.00031 -0.00045 0.00010 -0.00006 -0.00004 -0.00003 -0.00042 0.00046 -0.00003 -0.00042 0.00046 -0.00002 -0.00042 0.00044 -0.00002 -0.00042 0.00044 -0.00011 -0.00010 -0.00010 0.00013 0.00013 0.00007 -0.00011 -0.00011 -0.00006 0.00007 0.00011 0.00011 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 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0.00035 0.00023 0.00007 -0.00011 0.00042 0.00023 0.00000 0.00012 -0.00034 -0.00022 -0.00002 -0.00005 -0.00001 -0.00004 -0.00001 -0.00004 0.00002 -0.00001 0.00034 0.00016 0.00055 0.00031 0.00013 0.00052 -0.00005 0.00003 -0.00005 0.00003 0.00006 -0.00004 0.00005 -0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00005 0.00004 -0.00037 -0.00019 -0.00027 -0.00040 -0.00022 -0.00029 -0.00011 0.00001 0.00001 0.00013 0.00011 -0.00001 -0.00002 -0.00014 0.00014 0.00002 0.00005 -0.00007 -0.00014 -0.00002 -0.00005 0.00007 -0.00021 -0.00021 -0.00195 0.00228 -0.00325 0.00228 -0.00325 -0.00047 -0.00067 -0.00051 -0.00365 -0.00051 -0.00365 0.00001 -0.00081 -0.00002 -0.00089 0.00107 0.00241 -0.00034 0.00241 -0.00034 -0.00084 -0.00014 -0.00073 0.00102 0.00238 -0.00028 0.00238 -0.00028 -0.00022 -0.00481 -0.00020 -0.00481 -0.00020 -0.00039 -0.00039 -0.00094 -0.00051 -0.00050 -0.00051 -0.00052 -0.00089 0.00139 -0.00070 -0.00070 -0.00063 0.00106 -0.00043 -0.00064 0.00106 -0.00042 0.00004 0.00116 -0.00120 -0.00110 -0.00060 0.00171 -0.00110 -0.00060 0.00171 0.00208 -0.00104 -0.00104 0.00100 -0.00043 -0.00057 -0.00007 0.00005 0.00002 0.00063 0.00336 -0.00399 0.00063 0.00336 -0.00399 0.00031 -0.00024 -0.00007 -0.00068 0.00012 0.00056 0.00089 0.00314 -0.00403 0.00089 0.00314 -0.00403 0.00064 -0.00031 -0.00033 -0.00020 -0.00426 0.00446 -0.00020 -0.00426 0.00446 -0.00029 -0.00412 0.00441 -0.00029 -0.00412 0.00441 -0.00134 -0.00101 -0.00104 0.00171 0.00171 0.00021 -0.00115 -0.00114 -0.00084 0.00014 0.00161 0.00161 0.00056 0.00058 0.00110 0.00112 -0.00057 -0.00058 -0.00111 -0.00112 -0.00026 -0.00028 0.00027 0.00025 -0.00020 -0.00002 -0.00022 -0.00004 0.00004 0.00005 0.00005 0.00007 0.00022 0.00004 0.00024 0.00005 -0.00005 -0.00006 -0.00006 -0.00007 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00015 0.00001 -0.00033 -0.00017 0.00002 -0.00011 0.00021 0.00007 0.00014 -0.00002 0.00032 0.00016 -0.00003 0.00010 -0.00022 -0.00008 -0.00001 -0.00006 -0.00001 -0.00006 0.00000 -0.00004 0.00005 0.00001 0.00051 0.00108 -0.00004 0.00046 0.00103 -0.00009 -0.00005 0.00005 -0.00006 0.00004 0.00005 -0.00006 0.00005 -0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00005 0.00004 0.00028 -0.00109 -0.00040 0.00024 -0.00114 -0.00044 -0.00002 0.00006 0.00012 0.00020 0.00002 -0.00006 -0.00012 -0.00020 0.00003 -0.00004 -0.00007 -0.00014 -0.00002 0.00005 0.00008 0.00016 2.70126 2.70126 2.84066 2.76115 2.72792 2.76115 2.72792 2.67999 2.67652 2.67315 2.72414 2.67315 2.72414 2.07409 2.67590 2.07285 2.70067 2.87002 2.62945 2.06845 2.62945 2.06845 2.66934 2.07075 2.67655 2.86938 2.62728 2.07261 2.62728 2.07261 2.07280 2.71783 2.07077 2.71783 2.07077 2.07049 2.07049 2.08445 2.09252 2.09249 2.09250 2.09253 2.08489 2.09534 2.09392 2.09390 2.09073 2.13146 2.06099 2.09073 2.13145 2.06100 2.10686 2.11275 2.06357 2.08535 2.07898 2.11886 2.08535 2.07897 2.11887 2.11887 2.08216 2.08216 2.13193 2.07252 2.07873 2.07979 2.09547 2.10793 2.11448 2.06960 2.09910 2.11448 2.06960 2.09911 2.09792 2.08675 2.09851 2.07062 2.10960 2.10297 2.11218 2.06739 2.10361 2.11218 2.06739 2.10361 2.12253 2.08314 2.07751 2.10482 2.09544 2.08293 2.10482 2.09544 2.08293 2.09492 2.10198 2.08629 2.09492 2.10198 2.08629 1.94074 1.94796 1.94804 1.88165 1.88171 1.85995 1.94796 1.94788 1.94090 1.85962 1.88186 1.88181 -0.00009 -3.14124 -3.13527 0.00677 0.00009 3.14122 3.13526 -0.00679 1.56770 -1.57388 -1.56748 1.57412 0.00008 3.14150 3.14125 -0.00052 -3.14144 0.00075 0.00058 -3.14040 -0.00007 -3.14150 -3.14123 0.00054 3.14145 -0.00076 -0.00059 3.14038 3.14157 -0.00003 -0.00003 3.14155 -3.14158 0.00002 0.00002 -3.14156 -0.00007 -3.14143 -3.14149 0.00034 -0.00001 3.14126 3.14140 -0.00052 0.00007 3.14143 3.14149 -0.00034 0.00000 -3.14127 -3.14142 0.00050 0.00002 -3.14144 -3.14157 0.00015 0.00002 -3.14144 3.14147 0.00002 -0.00154 2.10035 -2.10356 3.14019 -1.04110 1.03817 -0.00012 -3.14110 3.14086 -0.00012 0.00012 3.14109 -3.14085 0.00012 0.00001 -3.14157 -3.14159 0.00001 -0.00003 3.14155 3.14142 -0.00018 -1.03829 1.04046 -3.14057 2.10345 -2.10100 0.00117 0.00048 -3.14153 -3.14077 0.00040 -0.00049 3.14153 3.14077 -0.00040 -0.00043 3.14158 3.14056 -0.00062 0.00044 -3.14158 -3.14054 0.00063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001278 0.000244 0.006785 0.002079 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.427271e-05 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 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 21 21 21 22 22 22 2 3 4 5 10 6 11 8 12 7 14 7 15 23 9 24 13 21 17 26 18 27 16 25 16 22 19 28 20 29 30 19 31 20 32 33 34 35 36 37 38 39 40 1.4296 1.4296 1.5042 1.4599 1.4453 1.4599 1.4453 1.4184 1.4167 1.4148 1.4435 1.4148 1.4435 1.0976 1.4165 1.0969 1.4296 1.5182 1.3902 1.0948 1.3902 1.0948 1.413 1.0959 1.4168 1.5179 1.389 1.0969 1.389 1.0969 1.097 1.4408 1.0959 1.4408 1.0959 1.0959 1.0959 1.1035 1.1076 1.1076 1.1076 1.1076 1.1037 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0013|-DE/DX = -0.0001|-DE/DX = -0.0013|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 3 1 1 5 1 1 6 1 1 8 2 2 7 3 3 7 5 5 6 4 4 9 8 8 13 2 2 17 3 3 18 4 4 16 9 9 16 5 5 19 6 6 20 12 12 13 10 10 19 11 11 20 14 14 17 15 15 18 9 9 9 35 35 36 13 13 13 38 38 39 1 1 1 2 2 2 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 3 4 4 5 10 10 6 11 11 8 12 12 7 14 14 7 15 15 6 23 23 9 24 24 13 21 21 17 26 26 18 27 27 16 25 25 16 22 22 19 28 28 20 29 29 13 30 30 19 31 31 20 32 32 17 33 33 18 34 34 35 36 37 36 37 37 38 39 40 39 40 40 119.9745 120.0127 120.0119 119.8266 122.0628 118.1106 119.8266 122.0627 118.1107 120.7121 120.9853 118.3025 119.5447 119.1512 121.3041 119.5446 119.1511 121.3043 121.283 119.3585 119.3585 122.0934 118.771 119.1355 119.1674 120.0585 120.7741 121.1149 118.3866 120.4984 121.115 118.3863 120.4986 120.1842 119.5758 120.24 118.677 120.8641 120.4588 120.9684 118.2729 120.7587 120.9684 118.2729 120.7587 121.5754 119.3729 119.0517 120.6085 120.3038 119.0877 120.6084 120.304 119.0877 120.0463 120.6707 119.283 120.0464 120.6706 119.283 111.2725 111.6678 111.674 107.7123 107.7159 106.5552 111.6759 111.6703 111.2536 106.5403 107.7308 107.7278 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3 3 4 4 2 2 4 4 2 2 3 3 1 1 10 10 1 1 5 5 1 1 11 11 1 1 6 6 1 1 12 12 1 1 8 8 2 2 14 14 2 2 7 7 3 3 15 15 3 3 7 7 4 4 24 24 8 8 21 21 8 8 8 13 13 13 2 2 26 26 3 3 27 27 4 4 25 25 9 9 22 22 9 9 9 16 16 16 5 5 28 28 6 6 29 29 10 10 31 31 11 11 32 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 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 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 6 6 6 6 11 11 11 11 8 8 8 8 12 12 12 12 7 7 7 7 14 14 14 14 7 7 7 7 15 15 15 15 9 9 9 9 13 13 13 13 21 21 21 21 21 21 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 22 22 22 22 22 22 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 5 10 5 10 6 11 6 11 8 12 8 12 7 14 7 14 17 26 17 26 7 15 7 15 18 27 18 27 9 24 9 24 16 25 16 25 6 23 6 23 19 28 19 28 5 23 5 23 20 29 20 29 13 21 13 21 16 22 16 22 35 36 37 35 36 37 19 31 19 31 20 32 20 32 13 30 13 30 12 30 12 30 38 39 40 38 39 40 17 33 17 33 18 34 18 34 14 33 14 33 15 34 15 -0.0372 -180.013 -179.7005 0.3238 0.0375 180.0122 179.7008 -0.3245 89.8376 -90.1608 -89.8256 90.1761 0.0163 179.9958 179.993 -0.0275 -179.9935 0.0405 0.0304 -179.9356 -0.017 -179.9968 -179.9927 0.0275 179.9944 -0.0404 -0.0305 179.9347 179.999 -0.0012 -0.0026 179.9973 -180.0005 0.0005 0.0011 -179.9979 0.0043 -179.9915 -179.9748 0.0295 -0.0017 179.9873 179.9774 -0.0336 -0.0039 179.9918 179.9754 -0.0288 0.0018 -179.9871 -179.9777 0.0335 0.0017 -179.9878 -179.9982 0.0123 0.0008 -179.9889 179.9902 0.0005 -0.1173 120.2794 -120.523 179.8934 -59.7099 59.4877 -0.004 -179.9744 179.9613 -0.0091 0.0041 179.9746 -179.9604 0.0101 0.0014 -179.9987 -179.9996 0.0003 -0.0023 179.9978 179.9874 -0.0125 -59.5054 59.6764 -179.9183 120.5052 -120.3131 0.0922 0.0288 -179.9997 -179.96 0.0116 -0.0288 180.0001 179.9597 -0.0114 -0.0263 180.0018 179.9445 -0.0274 0.0263 -180.0022 -179.9445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.23539999999986 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5.412947 6.192131 7.185249 2.161266 5.414902 6.552078 7.636081 3.433594 6.182331 8.391441 1.095907 8.594298 2.193623 7.044161 7.693395 5.981187 5.483587 5.494910 7.305163 2.498765 8.065133 4.348182 6.779787 9.335828 0.000000 5.395746 3.966252 6.225648 6.293492 3.463247 5.910447 4.652523 6.908700 7.992460 3.440857 7.656524 6.916163 8.493685 2.164092 7.143616 7.988987 2.195728 8.589544 1.095863 8.366316 8.876213 9.799224 4.810586 6.758800 6.784167 4.348209 8.115045 2.509033 7.229395 8.623069 2.509542 9.650535 0.000000 5.395744 6.225648 3.966250 6.293472 5.910448 3.463247 4.652524 6.908514 7.992257 7.656525 3.440855 6.916343 8.493634 7.143615 2.164091 7.989139 8.589542 2.195728 8.366316 1.095863 8.875596 9.798907 4.810589 6.758515 6.784533 8.115051 4.348209 7.229392 2.509032 8.623356 9.650533 2.509542 9.301265 0.000000 5.018571 5.695636 5.696182 4.053170 6.877371 6.877825 7.371564 2.635453 2.176777 5.637600 5.638728 4.859901 3.480672 7.791956 7.792771 4.625159 6.706447 6.707848 7.724238 7.725455 1.103543 4.077472 8.357598 2.359769 5.935102 4.996294 4.997575 8.725870 8.726596 5.599068 6.976055 6.977752 8.616017 8.617393 0.000000 5.770916 6.686982 6.349106 4.522065 7.971870 7.691752 8.383857 3.284320 2.184797 6.669726 5.961285 4.885436 2.891533 9.007797 8.501491 4.221651 7.858507 6.968941 8.964471 8.197760 1.107585 2.953861 9.423088 3.509424 5.961365 5.889932 5.070659 9.976172 9.525310 4.988374 8.106664 7.007769 9.905074 9.031217 1.785573 0.000000 5.772754 6.351850 6.688268 4.523297 7.694652 7.973571 8.386274 3.285777 2.184855 5.964586 6.669994 4.885730 2.890155 8.504918 9.009073 4.220873 6.972716 7.858504 8.201555 8.965015 1.107560 2.950952 9.425631 3.511671 5.961683 5.073815 5.889605 9.528745 9.977705 4.987073 7.011756 8.106022 9.035235 9.905413 1.785594 1.775532 0.000000 6.385750 7.045182 7.350062 4.907456 8.499536 8.752949 9.227380 4.223949 2.891514 6.567102 7.214093 4.515575 2.184614 9.337231 9.798842 3.289930 7.616147 8.434957 8.963904 9.667626 2.951567 1.107572 10.318573 4.987677 5.413979 5.520929 6.279191 10.414427 10.826888 3.518350 7.562860 8.587587 9.803714 10.611377 4.016213 3.074398 2.506890 0.000000 6.385429 7.350185 7.044382 4.907169 8.752979 8.498801 9.227023 4.224507 2.892561 7.214730 6.565772 4.514585 2.184558 9.799179 9.336172 3.288778 8.435842 7.614542 9.668332 8.962474 2.953808 1.107590 10.318208 4.988645 5.412623 6.280004 5.519426 10.827143 10.413438 3.516601 8.588778 7.560938 10.612235 9.802126 4.019237 2.511968 3.073596 1.775373 0.000000 6.365360 7.179957 7.180404 4.886341 8.609283 8.609653 9.210017 4.630708 3.481168 6.878851 6.879793 4.054864 2.176423 9.553819 9.554489 2.643181 8.018356 8.019543 9.305661 9.306680 4.077556 1.103749 10.301892 5.602704 4.731089 5.891354 5.892453 10.606210 10.606809 2.370511 8.074396 8.075880 10.199621 10.200789 5.161725 4.019414 4.015932 1.785939 1.785920 0.000000 0.3816471 0.2189454 0.1540864 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= 250 250 250 250 250 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 12558 LenP2D= 40193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.07D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 250 250 250 250 250 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -847.667941740841 -847.790187675543 -0.122245934701 -847.989544083867 -0.199356408324 -847.981546675969 0.007997407897 -847.996132491134 -0.014585815164 -847.996971940533 -0.000839449399 -847.997097791759 -0.000125851226 -847.997108499514 -0.000010707756 -847.996922467305 0.000186032209 -847.996933183374 -0.000010716069 -847.996931091059 0.000002092315 -847.996933422862 -0.000002331803 -847.996933505353 -0.000000082491 -847.996933506707 -0.000000001354 -847.996933507093 -0.000000000386 -847.996933507152 -0.000000000059 -847.996933507115 0.000000000037 -847.996933507 17 8.444533530825e+02 -5.195412504967e+03 1.889417023429e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.06341575e-01 -3.06907196e-04 1.23261574e-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 6 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 0.006452786 0.000001177 -0.001065722 0.007761607 0.009136074 -0.000449728 0.007766520 -0.009135347 -0.000448914 -0.009859824 -0.000008426 0.001111741 -0.013567314 0.011049292 0.001038893 -0.013561542 -0.011054332 0.001035407 -0.004610045 -0.000000653 0.000339540 -0.000716891 0.000008710 -0.000066292 -0.000409066 0.000007173 0.004700361 0.012646115 -0.020377093 -0.000941669 0.012638237 0.020386267 -0.000937234 -0.002655275 -0.000002225 -0.006102846 0.003140929 0.000006455 -0.003950809 -0.007715267 -0.021124246 0.000564944 -0.007723423 0.021120635 0.000568759 0.001447228 0.000010226 -0.005750454 -0.011261220 0.017681487 0.000840469 -0.011254476 -0.017686984 0.000836408 0.009718149 0.019103931 -0.000704441 0.009726194 -0.019099386 -0.000708866 0.004982537 0.000009039 0.007886447 0.009290503 0.000010282 -0.000577961 -0.005264426 -0.000000955 0.000367466 -0.001645025 -0.000001744 0.003850725 -0.003347233 0.000001776 -0.003269576 0.001919500 0.000818670 -0.000190151 0.001919354 -0.000817173 -0.000190658 -0.005370858 0.000514788 0.000380387 -0.005370768 -0.000516735 0.000381957 0.003130003 0.000001777 -0.003941330 0.003586876 0.003656912 -0.000272875 0.003588151 -0.003655877 -0.000274524 -0.003623090 0.003567240 0.000270626 -0.003622119 -0.003569209 0.000270117 -0.003644116 -0.000004764 0.001607498 0.004732040 -0.003096865 0.000679690 0.004739607 0.003079582 0.000661095 0.003471194 0.003084863 0.003301746 0.003480831 -0.003102045 0.003286961 -0.000916383 -0.000002297 -0.004137185 0.021124246 0.006927507 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -848.005108950634 -848.005181190008 -0.000072239373 -848.005179907921 0.000001282086 -848.005184012903 -0.000004104982 -848.005021104120 0.000162908783 -848.005026236008 -0.000005131888 -848.005022970505 0.000003265503 -848.005026723150 -0.000003752644 -848.005026851040 -0.000000127891 -848.005026856015 -0.000000004975 -848.005026856350 -0.000000000335 -848.005026856341 0.000000000009 -848.005026856369 -0.000000000028 -848.005026856 13 8.434220217000e+02 -5.155948555215e+03 1.870280304700e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.914712 -9.914669 -9.914228 -9.914213 -9.914016 -9.912389 -9.912057 -9.910804 -9.904403 -9.904396 -9.903500 -9.903498 -9.903218 -9.903214 -9.902277 -9.900599 -9.899963 -9.899794 -9.899793 -9.898985 -9.892983 -9.892314 -0.801668 -0.779133 -0.767750 -0.730687 -0.718797 -0.693383 -0.686156 -0.676670 -0.665807 -0.639676 -0.624245 -0.605668 -0.578687 -0.553649 -0.544289 -0.534565 -0.528166 -0.501817 -0.480309 -0.467184 -0.451746 -0.429035 -0.423884 -0.411067 -0.409391 -0.398042 -0.396572 -0.385477 -0.380326 -0.374906 -0.364145 -0.358715 -0.358480 -0.354429 -0.353873 -0.343680 -0.341046 -0.337582 -0.330388 -0.318635 -0.306520 -0.304590 -0.299764 -0.293617 -0.288961 -0.275860 -0.266768 -0.259547 -0.228109 -0.218364 -0.215587 -0.208319 -0.172239 -0.087225 -0.043167 -0.033699 -0.033347 -0.023252 0.001968 0.023313 0.081206 0.092379 0.093635 0.100545 0.103281 0.114645 0.115624 0.116525 0.130058 0.131666 0.136804 0.138191 0.139763 0.142873 0.144073 0.145394 0.147917 0.154385 0.161947 0.167390 0.171231 0.181191 0.195465 0.197031 0.204499 0.209447 0.221298 0.223642 0.231346 0.231435 0.237164 0.240965 0.246172 0.249682 0.254680 0.262794 0.264050 0.267354 0.279441 0.281665 0.286005 0.290620 0.301859 0.304584 0.316886 0.319834 0.326139 0.333450 0.335344 0.351236 0.351305 0.354307 0.358539 0.358953 0.363652 0.372088 0.372913 0.373742 0.380339 0.384823 0.386627 0.392842 0.393899 0.395846 0.399295 0.404486 0.410650 0.410754 0.418168 0.425595 0.428221 0.436761 0.446897 0.454962 0.460177 0.461744 0.465281 0.476887 0.484568 0.486844 0.494717 0.507294 0.530666 0.533725 0.542504 0.546068 0.559345 0.562075 0.562670 0.573899 0.579701 0.583846 0.602601 0.612630 0.619914 0.636915 0.643295 0.645879 0.652651 0.659632 0.679256 0.691483 0.706338 0.743880 0.762570 0.763921 0.772989 0.800483 0.823778 0.836683 0.849659 0.856982 0.883163 0.904486 0.914076 0.928205 0.953183 0.968530 0.974748 0.983396 0.987123 1.001023 1.005826 1.005905 1.017441 1.026390 1.034774 1.052870 1.058113 1.083188 1.104137 1.142811 1.143281 1.164208 1.176135 1.178133 1.195004 1.205199 1.211897 1.226655 1.238846 1.274788 1.279711 1.314205 1.327942 1.348927 1.357006 1.369809 1.406354 1.473775 1.480172 1.525951 22.271390 22.433362 22.452615 22.513268 22.556960 22.574772 22.574811 22.612024 22.627152 22.629423 22.644668 22.674575 22.682651 22.701530 22.703546 22.716506 22.726193 22.767523 22.781216 22.797908 22.812076 22.839912 15.953711 15.952759 15.952588 15.952913 15.952932 15.955735 15.955282 15.953557 15.954940 15.955753 15.954406 15.954594 15.955349 15.955746 15.952536 15.954583 15.954580 15.953828 15.953861 15.953514 15.955939 15.955963 1.468456 1.474844 1.491801 1.524661 1.539231 1.534300 1.545389 1.607464 1.660925 1.581712 1.547524 1.509373 1.520443 1.538872 1.404014 1.380864 1.504151 1.451096 1.525127 1.069832 1.112414 1.182897 1.177351 1.480947 1.304606 1.371059 1.308729 0.904426 1.259205 1.196318 1.260471 1.285945 1.497525 0.955152 0.990883 1.361223 1.111211 1.170830 1.409665 0.953338 1.131865 1.440065 1.365051 1.372044 1.495569 1.536267 1.053175 1.146213 1.119600 1.170867 1.193908 1.242519 1.274520 1.380106 1.402555 1.408774 1.470731 1.486324 1.428476 1.563715 1.053293 1.083567 1.610616 1.751133 1.129144 1.210210 1.065299 1.207174 1.141476 1.092428 1.216779 1.168460 1.486559 1.214701 0.961577 1.133527 1.172201 1.195886 1.202207 1.132984 1.069267 1.265255 0.839404 1.392012 1.274776 1.140793 0.966396 1.586581 1.031825 1.265967 1.138408 1.322962 1.311618 1.031820 1.511517 1.331025 1.264618 1.331655 1.604581 1.633804 1.478367 1.585628 1.507414 1.740177 1.405822 1.342510 1.668599 1.884221 1.645105 1.893404 1.721491 1.475201 1.704943 1.522653 1.660543 2.056988 2.020168 1.827451 2.009876 1.556149 1.905910 1.572243 1.457391 1.862805 2.022052 1.536241 1.623517 2.276431 2.389077 2.056917 2.000381 2.065768 2.461758 2.188959 2.039821 1.549238 1.505738 1.743796 2.065716 2.203543 1.659198 2.040337 1.771960 2.254307 2.229408 1.754336 1.664925 1.682323 2.054587 2.510877 1.912136 2.262848 2.415883 1.923567 2.746108 3.156563 2.068878 2.221969 2.840825 2.002365 2.338506 3.363100 3.336966 2.230931 2.140059 2.430757 2.254159 2.295674 2.472209 2.528279 2.052119 3.062613 2.661352 2.437228 2.776772 2.911946 2.806966 2.888431 3.050816 2.925662 2.914508 2.970692 2.561376 2.873418 2.858251 2.818871 3.076173 2.911734 3.008905 2.728872 2.736943 2.702732 2.649863 2.721761 2.739719 2.773540 2.757010 2.757560 2.877312 2.585306 3.033726 2.941657 2.935212 2.779075 3.323783 2.781310 2.728364 2.698671 2.923098 2.928230 2.854979 2.953885 57.410605 57.409698 57.407044 57.410918 57.406513 57.400460 57.395742 57.409960 57.416705 57.396913 57.402327 57.402884 57.404354 57.401833 57.392478 57.396303 57.407045 57.393355 57.380950 57.393093 57.384276 57.393613 8.434220217000D+02 PT1846.400S 2018-02-26T21:20:24.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C 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 0.086805 0.150025 0.150026 0.253864 0.456004 0.456015 -0.818572 -0.581922 0.348881 -0.355086 -0.355082 -0.398362 0.327050 -0.462625 -0.462623 -0.426032 -0.269263 -0.269266 -0.246625 -0.246626 -0.833006 -0.822907 0.249449 0.263822 0.256288 0.261293 0.261282 0.246723 0.246723 0.237744 0.230495 0.230493 0.230457 0.230458 0.237587 0.225997 0.225870 0.225832 0.225927 0.232888 0.00000 -9.91239 -9.91206 -9.91080 -9.90440 -9.90440 -9.90350 -9.90350 -9.90322 -9.90321 -9.90228 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0.24278 1.17435 0.81371 0.74938 0.50399 0.90644 0.92204 0.77474 -0.20538 -0.04106 0.22597 1.17435 0.81371 0.74938 0.50399 0.90644 0.92204 0.77474 -0.20537 -0.04107 0.22597 1.17434 0.81381 0.74668 0.48507 0.90224 0.78061 0.91982 -0.14968 0.26368 -0.18384 1.17434 0.81375 0.75174 0.45228 0.91021 0.92935 0.76908 -0.37938 -0.07723 0.20443 1.17434 0.81375 0.75174 0.45228 0.91021 0.92934 0.76908 -0.37939 -0.07722 0.20443 1.17433 0.81384 0.74517 0.63719 0.93390 0.92237 0.76682 0.21324 0.33232 0.25727 1.17439 0.81387 0.74931 0.57055 0.91618 0.76741 0.92992 0.11913 0.25168 0.27122 1.17441 0.81391 0.75363 0.41674 0.91422 0.76185 0.89854 -0.09920 0.20906 -0.17737 1.17437 0.81393 0.75348 0.56271 0.94875 0.91267 0.75189 0.18845 0.02558 0.23677 1.17437 0.81393 0.75348 0.56271 0.94874 0.91268 0.75189 0.18847 0.02556 0.23677 1.17439 0.81398 0.75045 0.55464 0.92169 0.76299 0.92679 0.08381 0.24305 0.15959 1.17441 0.81393 0.75373 0.42472 0.89611 0.76363 0.91473 -0.09859 0.21094 -0.16605 1.17438 0.81398 0.75187 0.56233 0.93568 0.91687 0.76010 0.19301 0.09854 0.25270 1.17438 0.81398 0.75187 0.56233 0.93569 0.91686 0.76010 0.19303 0.09853 0.25270 1.17440 0.81403 0.75184 0.54305 0.91992 0.76267 0.92770 0.10927 0.25910 0.14751 1.17441 0.81411 0.75324 0.53828 0.90969 0.94051 0.75467 0.00151 0.12016 0.25373 1.17441 0.81411 0.75324 0.53828 0.90970 0.94050 0.75467 0.00157 0.12010 0.25373 1.17441 0.81413 0.75324 0.53991 0.91108 0.93918 0.75415 0.00785 0.10611 0.24694 1.17441 0.81413 0.75324 0.53991 0.91108 0.93919 0.75415 0.00778 0.10618 0.24694 1.17419 0.81430 0.72261 0.73674 0.92164 0.91976 0.88917 0.22615 0.22657 0.19008 1.17419 0.81430 0.72254 0.73382 0.87699 0.91988 0.93318 0.15795 0.22833 0.24930 0.51546 0.24021 0.51599 0.22999 0.51515 0.23483 0.51434 0.22661 0.51434 0.22661 0.51639 0.24084 0.51639 0.24084 0.51683 0.25273 0.51611 0.25814 0.51611 0.25814 0.51616 0.25691 0.51616 0.25691 0.51172 0.25442 0.50786 0.26734 0.50789 0.26741 0.50785 0.26688 0.50784 0.26683 0.51159 0.25952 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 C 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 0.064242 0.175826 0.175823 0.247275 0.451444 0.451451 -0.796456 -0.563651 0.334208 -0.368601 -0.368596 -0.391370 0.312440 -0.459454 -0.459453 -0.409490 -0.260313 -0.260316 -0.247002 -0.247001 -0.821212 -0.810476 0.244336 0.254022 0.250023 0.259054 0.259048 0.242774 0.242774 0.230446 0.225754 0.225752 0.226933 0.226933 0.233862 0.224793 0.224698 0.225261 0.225330 0.228887 0.00000 5.03478464e-01 -2.78523546e-04 1.28105579e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2797 -0.0007 0.3256 1.3205 -107.4297 -119.5047 -130.1898 -0.0025 -0.1676 -0.0003 11.6117 -0.4633 -11.1484 -0.0025 -0.1676 -0.0003 -23.8254 0.0383 -9.5706 -34.3488 0.0107 7.5286 18.7412 0.0341 0.9130 -0.0124 -5441.7622 -2873.2908 -626.8995 -0.1532 -34.7029 -0.2399 -0.0559 -31.1808 -0.1736 -1463.8016 -1121.8174 -738.1915 -0.0566 -6.0007 -0.0272 0 -848.0050269 4.865E-9 5.72E-4 8.6330259,-0.3444601,-8.2885658,-0.0018737,-0.124608,-0.0002303 C01 [X(C22H18)] 0.5034785 -0.0002785 0.1281056 @ -0.000102183 -0.000000134 0.000057968 0.001139067 0.000659692 -0.000093303 0.001139240 -0.000659641 -0.000093763 -0.000445601 0.000001018 -0.000116380 -0.001354500 0.000671113 0.000120377 -0.001354109 -0.000671582 0.000120265 0.000779379 0.000000209 -0.000067156 0.000224110 0.000004189 -0.000278792 -0.000246910 -0.000003953 -0.000408345 -0.000008886 -0.001598173 -0.000011193 -0.000009485 0.001598369 -0.000011137 0.000256394 0.000000388 0.000246811 -0.000344771 -0.000004679 0.000074481 0.000149166 -0.001643555 -0.000011195 0.000148405 0.001643626 -0.000010680 -0.000195161 0.000003194 0.000278211 -0.001862551 0.000833043 0.000152063 -0.001862181 -0.000833897 0.000152263 0.001805011 0.000876905 -0.000151501 0.001805531 -0.000876156 -0.000151805 0.000226501 -0.000001979 0.000638583 0.000608491 -0.000001032 -0.000218468 0.000053105 0.000000011 -0.000003054 0.000023662 -0.000000549 -0.000068567 0.000034614 0.000000017 0.000078547 -0.000109929 0.000368762 0.000008395 -0.000109672 -0.000368752 0.000008507 0.000110959 0.000364545 -0.000013096 0.000111134 -0.000364517 -0.000013082 -0.000054707 -0.000000340 0.000098235 0.000326723 -0.000287650 -0.000028338 0.000326551 0.000287809 -0.000028652 -0.000296304 -0.000326295 0.000025891 -0.000296423 0.000326156 0.000026202 0.000057824 -0.000002958 -0.000287209 -0.000100004 0.000131442 -0.000116440 -0.000104032 -0.000126235 -0.000114453 -0.000155685 -0.000126380 -0.000011033 -0.000155512 0.000130606 -0.000006871 -0.000157261 -0.000002637 0.000227712 264.23539999999986 AuxInfo=1/0/N:22,21,19,20,17,18,14,15,10,11,16,12,8,7,13,9,5,6,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:40C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s8;s2;s3;s4;s9;s5;s6;s12s13;s10;s11;s14s17;s15s18;s9;s13;s7;s8;s12;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000264467 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C22H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.23539999999986 0 1 AuxInfo=1/0/N:22,21,19,20,17,18,14,15,10,11,16,12,8,7,13,9,5,6,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:40C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s8;s2;s3;s4;s9;s5;s6;s12s13;s10;s11;s14s17;s15s18;s9;s13;s7;s8;s12;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5612.inp" -scrdir="/scratch/" chk=000264467-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264467 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 12 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 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 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 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 (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| 0.001859 0.000571 0.008255 0.003365 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.522362e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1594.2411701944 256 600 256 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 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 0 264.23539999999986 AuxInfo=1/0/N:22,21,19,20,17,18,14,15,10,11,16,12,8,7,13,9,5,6,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:40C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s8;s2;s3;s4;s9;s5;s6;s12s13;s10;s11;s14s17;s15s18;s9;s13;s7;s8;s12;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.429555 0.000000 1.429555 2.475744 0.000000 1.504245 2.541182 2.541172 0.000000 2.500224 1.459930 2.870054 3.880363 0.000000 2.500225 2.870056 1.459929 3.880356 2.466257 0.000000 2.868631 2.483994 2.483993 4.372865 1.414837 1.414837 0.000000 2.540505 3.417086 3.416983 1.418438 4.730241 4.730168 5.238039 0.000000 3.854297 4.701364 4.701270 2.480575 6.077471 6.077400 6.630362 1.416456 0.000000 2.515158 1.445274 3.813286 2.950222 2.491701 4.314301 3.786262 3.598627 4.632488 0.000000 2.515155 3.813285 1.445274 2.950200 4.314299 2.491701 3.786261 3.598428 4.632294 5.029732 0.000000 2.542453 3.422047 3.422153 1.416713 4.738737 4.738811 5.247864 2.434045 2.843100 3.600171 3.600366 0.000000 4.371403 5.234896 5.234877 2.867189 6.661445 6.661430 7.239951 2.454363 1.429604 5.076368 5.076324 2.469855 0.000000 3.809808 2.503622 4.313314 5.044646 1.443484 3.791165 2.491522 5.812262 7.095466 2.844087 5.757762 5.821263 7.669510 0.000000 3.809809 4.313316 2.503621 5.044634 3.791166 1.443484 2.491524 5.812144 7.095344 5.757765 2.844086 5.821380 7.669481 4.982972 0.000000 3.837206 4.689442 4.689518 2.452873 6.071336 6.071393 6.626122 2.799797 2.448431 4.618366 4.618515 1.412998 1.416753 7.091605 7.091700 0.000000 3.782755 2.469396 4.944991 4.340347 2.853207 5.140572 4.268004 4.910419 5.886194 1.390174 6.262804 4.914065 6.324960 2.451381 6.553834 5.876803 0.000000 3.782754 4.944992 2.469397 4.340324 5.140573 2.853209 4.268007 4.910207 5.885970 6.262805 1.390173 4.914270 6.324905 6.553834 2.451384 5.876971 7.413941 0.000000 4.300028 2.870618 5.152827 5.230104 2.465063 4.931283 3.759126 5.890471 7.022282 2.459267 6.576402 5.897647 7.535350 1.389038 6.227733 7.017249 1.440756 7.543940 0.000000 4.300026 5.152828 2.870617 5.230085 4.931283 2.465063 3.759128 5.890296 7.022096 6.576403 2.459265 5.897816 7.535304 6.227733 1.389039 7.017388 7.543939 1.440757 7.396234 0.000000 5.080423 5.838762 5.838507 3.862195 7.143778 7.143573 7.685118 2.542728 1.518182 5.698386 5.697858 4.361107 2.563130 8.091059 8.090695 3.849621 6.833151 6.832504 7.964760 7.964209 0.000000 5.889212 6.719317 6.719197 4.384974 8.157934 8.157835 8.757795 3.853874 2.564000 6.438994 6.438735 3.856555 1.517873 9.118450 9.118269 2.547810 7.607103 7.606776 8.889211 8.888933 2.985065 0.000000 3.966187 3.478822 3.478821 5.470420 2.174637 2.174637 1.097556 6.310231 7.710492 4.664062 4.664062 6.321103 8.337492 2.717076 2.717079 7.708626 4.905473 4.905478 4.100765 4.100769 8.725673 9.855342 0.000000 2.734848 3.449413 3.449256 2.170929 4.578025 4.577911 5.024085 1.096914 2.173136 3.732594 3.732304 3.425414 3.446212 5.618796 5.618612 3.896710 4.928561 4.928243 5.766953 5.766684 2.734212 4.734080 6.032545 0.000000 2.752664 3.472728 3.472930 2.177288 4.609232 4.609381 5.058507 3.430183 3.938957 3.746112 3.746482 1.095869 3.459060 5.649899 5.650138 2.181094 4.945364 4.945771 5.792445 5.792789 5.456975 4.728324 6.068909 4.333443 0.000000 2.735919 2.189008 4.157863 2.563129 3.479658 4.955422 4.666447 3.040490 3.828121 1.094760 5.156117 3.035710 4.166334 3.938846 6.376954 3.806641 2.162374 6.488216 3.456274 7.019796 4.907870 5.452170 5.621073 3.384914 3.384580 0.000000 2.735910 4.157854 2.189004 2.563096 4.955414 3.479655 4.666442 3.040253 3.827885 5.156110 1.094759 3.035932 4.166275 6.376946 3.938845 3.806815 6.488208 2.162375 7.019789 3.456273 4.907257 5.451861 5.621069 3.384595 3.384979 5.047387 0.000000 4.683841 3.489106 4.940598 6.014288 2.187898 4.120154 2.709090 6.788448 8.108759 3.940967 6.355252 6.798648 8.708227 1.096923 5.082339 8.107048 3.454205 6.969423 2.165905 6.422223 9.080579 10.172873 2.471140 6.529991 6.563804 5.035722 7.092511 0.000000 4.683843 4.940602 3.489105 6.014279 4.120158 2.187899 2.709094 6.788351 8.108655 6.355256 3.940966 6.798747 8.708202 5.082341 1.096922 8.107130 6.969424 3.454208 6.422224 2.165905 9.080261 10.172712 2.471145 6.529838 6.564005 7.092521 5.035721 4.942219 0.000000 4.713265 5.502422 5.502551 3.442163 6.838812 6.838913 7.388157 3.896782 3.441523 5.372368 5.372627 2.172677 2.172554 7.809332 7.809505 1.096993 6.547161 6.547467 7.692367 7.692626 4.731996 2.741252 8.445222 4.993693 2.502984 4.561239 4.561537 8.811212 8.811362 0.000000 4.673407 3.464658 5.925958 4.978459 3.948955 6.214403 5.363785 5.413188 6.192398 2.161265 7.185247 5.414665 6.552143 3.433593 7.636081 6.182128 1.095907 8.391441 2.193623 8.594297 7.044948 7.693799 5.981183 5.483945 5.494448 2.498760 7.305155 4.348181 8.065135 6.779413 0.000000 4.673407 5.925959 3.464660 4.978435 6.214404 3.948957 5.363788 5.412947 6.192132 7.185249 2.161267 5.414902 6.552077 7.636082 3.433595 6.182331 8.391442 1.095907 8.594299 2.193623 7.044161 7.693395 5.981187 5.483587 5.494910 7.305164 2.498765 8.065134 4.348182 6.779787 9.335828 0.000000 5.395746 3.966252 6.225648 6.293492 3.463247 5.910448 4.652523 6.908700 7.992460 3.440858 7.656524 6.916163 8.493685 2.164092 7.143616 7.988987 2.195727 8.589544 1.095863 8.366317 8.876214 9.799224 4.810587 6.758799 6.784168 4.348209 8.115045 2.509033 7.229395 8.623068 2.509542 9.650536 0.000000 5.395744 6.225649 3.966250 6.293472 5.910448 3.463247 4.652524 6.908514 7.992257 7.656525 3.440856 6.916343 8.493633 7.143615 2.164091 7.989140 8.589542 2.195728 8.366316 1.095863 8.875596 9.798907 4.810589 6.758515 6.784533 8.115052 4.348210 7.229392 2.509031 8.623356 9.650533 2.509542 9.301265 0.000000 5.018571 5.695636 5.696181 4.053169 6.877370 6.877825 7.371564 2.635452 2.176776 5.637600 5.638726 4.859901 3.480672 7.791956 7.792770 4.625158 6.706446 6.707848 7.724237 7.725454 1.103543 4.077472 8.357598 2.359769 5.935101 4.996294 4.997574 8.725869 8.726595 5.599068 6.976054 6.977752 8.616016 8.617393 0.000000 5.770916 6.686981 6.349105 4.522064 7.971870 7.691752 8.383857 3.284320 2.184796 6.669725 5.961284 4.885436 2.891532 9.007797 8.501491 4.221651 7.858507 6.968941 8.964470 8.197760 1.107584 2.953861 9.423088 3.509424 5.961364 5.889931 5.070659 9.976171 9.525309 4.988374 8.106663 7.007769 9.905073 9.031217 1.785573 0.000000 5.772754 6.351850 6.688268 4.523297 7.694652 7.973571 8.386274 3.285777 2.184855 5.964585 6.669993 4.885730 2.890155 8.504918 9.009073 4.220873 6.972716 7.858504 8.201555 8.965015 1.107561 2.950953 9.425631 3.511671 5.961682 5.073815 5.889605 9.528745 9.977705 4.987073 7.011755 8.106022 9.035235 9.905413 1.785594 1.775532 0.000000 6.385751 7.045182 7.350061 4.907456 8.499536 8.752949 9.227380 4.223948 2.891514 6.567102 7.214093 4.515576 2.184615 9.337231 9.798843 3.289930 7.616147 8.434957 8.963904 9.667627 2.951566 1.107573 10.318573 4.987678 5.413979 5.520929 6.279191 10.414427 10.826888 3.518350 7.562860 8.587587 9.803714 10.611378 4.016212 3.074398 2.506889 0.000000 6.385429 7.350185 7.044382 4.907170 8.752980 8.498801 9.227023 4.224507 2.892561 7.214730 6.565771 4.514585 2.184559 9.799180 9.336172 3.288778 8.435843 7.614542 9.668332 8.962474 2.953808 1.107590 10.318208 4.988646 5.412622 6.280004 5.519426 10.827142 10.413438 3.516601 8.588778 7.560938 10.612236 9.802127 4.019237 2.511968 3.073597 1.775374 0.000000 6.365360 7.179956 7.180403 4.886341 8.609283 8.609653 9.210017 4.630708 3.481168 6.878851 6.879792 4.054864 2.176423 9.553819 9.554489 2.643181 8.018356 8.019542 9.305660 9.306679 4.077555 1.103748 10.301892 5.602704 4.731089 5.891354 5.892453 10.606210 10.606808 2.370511 8.074395 8.075880 10.199621 10.200789 5.161724 4.019413 4.015932 1.785940 1.785919 0.000000 C22H18 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 0 264.23539999999986 AuxInfo=1/0/N:22,21,19,20,17,18,14,15,10,11,16,12,8,7,13,9,5,6,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:40C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s8;s2;s3;s4;s9;s5;s6;s12s13;s10;s11;s14s17;s15s18;s9;s13;s7;s8;s12;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3816471 0.2189454 0.1540864 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= 14196 NPrTT= 72906 LenC2= 12558 LenP2D= 40193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.07D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 248 248 250 250 250 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -847.700982036806 -847.814039159839 -0.113057123033 -847.992778649666 -0.178739489827 -847.981080642402 0.011698007264 -848.003388326695 -0.022307684294 -848.005016419230 -0.001628092535 -848.005190048235 -0.000173629004 -848.005204123455 -0.000014075221 -848.005014179787 0.000189943668 -848.005023697983 -0.000009518196 -848.005019339769 0.000004358214 -848.005024215774 -0.000004876005 -848.005024418203 -0.000000202429 -848.005024421197 -0.000000002994 -848.005024421864 -0.000000000668 -848.005024421913 -0.000000000049 -848.005024421977 -0.000000000064 -848.005024422 17 8.434220397265e+02 -5.155948517814e+03 1.870280283471e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218734 IEndB= 218734 NGot= 402653184 MDV= 402516883 LenX= 402516883 LenY= 402450906 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652524 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 1.02D+03 1.95D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 2.21D+02 2.98D+00. 120 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 1.09D+00 1.35D-01. 120 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 4.73D-04 3.02D-03. 85 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 1.28D-07 3.68D-05. 14 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 1.71D-11 2.78D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 7.63D-15 8.35D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 582 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.638 -0.011 314.920 5.425 0.003 144.890 588.027 -0.021 684.260 20.509 0.008 272.079 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5920.500S 2018-02-26T21:45:19.000+01:00 -9.91471 -9.91467 -9.91423 -9.91421 -9.91402 -9.91239 -9.91205 -9.91080 -9.90440 -9.90440 -9.90350 -9.90350 -9.90322 -9.90322 -9.90228 -9.90060 -9.89996 -9.89979 -9.89979 -9.89898 -9.89298 -9.89231 -0.80167 -0.77913 -0.76775 -0.73069 -0.71880 -0.69338 -0.68616 -0.67667 -0.66581 -0.63968 -0.62425 -0.60567 -0.57869 -0.55365 -0.54429 -0.53456 -0.52817 -0.50182 -0.48031 -0.46718 -0.45175 -0.42903 -0.42388 -0.41107 -0.40939 -0.39804 -0.39657 -0.38548 -0.38033 -0.37491 -0.36415 -0.35871 -0.35848 -0.35443 -0.35387 -0.34368 -0.34105 -0.33758 -0.33039 -0.31864 -0.30652 -0.30459 -0.29976 -0.29362 -0.28896 -0.27586 -0.26677 -0.25955 -0.22811 -0.21836 -0.21559 -0.20832 -0.17224 -0.08723 -0.04317 -0.03370 -0.03335 -0.02325 0.00197 0.02331 0.08121 0.09238 0.09364 0.10054 0.10328 0.11464 0.11562 0.11652 0.13006 0.13167 0.13680 0.13819 0.13977 0.14287 0.14407 0.14540 0.14792 0.15439 0.16195 0.16739 0.17123 0.18119 0.19546 0.19703 0.20450 0.20945 0.22130 0.22364 0.23135 0.23143 0.23716 0.24097 0.24617 0.24968 0.25468 0.26280 0.26405 0.26735 0.27944 0.28166 0.28600 0.29062 0.30186 0.30458 0.31689 0.31983 0.32614 0.33345 0.33535 0.35124 0.35130 0.35430 0.35854 0.35896 0.36365 0.37209 0.37292 0.37374 0.38034 0.38482 0.38663 0.39284 0.39390 0.39585 0.39929 0.40449 0.41065 0.41075 0.41817 0.42559 0.42822 0.43677 0.44690 0.45496 0.46018 0.46174 0.46527 0.47689 0.48457 0.48684 0.49472 0.50729 0.53067 0.53373 0.54251 0.54607 0.55935 0.56208 0.56267 0.57390 0.57970 0.58385 0.60260 0.61263 0.61992 0.63692 0.64330 0.64588 0.65265 0.65964 0.67926 0.69148 0.70634 0.74388 0.76257 0.76391 0.77299 0.80049 0.82378 0.83669 0.84966 0.85698 0.88316 0.90449 0.91408 0.92821 0.95319 0.96853 0.97475 0.98339 0.98712 1.00101 1.00583 1.00591 1.01744 1.02639 1.03477 1.05287 1.05811 1.08319 1.10414 1.14280 1.14328 1.16421 1.17613 1.17814 1.19500 1.20520 1.21190 1.22666 1.23885 1.27478 1.27971 1.31420 1.32794 1.34893 1.35701 1.36981 1.40635 1.47378 1.48017 1.52595 22.27139 22.43336 22.45261 22.51327 22.55696 22.57477 22.57481 22.61202 22.62715 22.62942 22.64467 22.67457 22.68265 22.70153 22.70355 22.71651 22.72619 22.76752 22.78122 22.79791 22.81208 22.83991 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 C 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 0.064241 0.175816 0.175814 0.247302 0.451467 0.451474 -0.796472 -0.563665 0.334179 -0.368584 -0.368579 -0.391377 0.312472 -0.459463 -0.459462 -0.409492 -0.260315 -0.260318 -0.247001 -0.247001 -0.821206 -0.810480 0.244338 0.254019 0.250022 0.259046 0.259040 0.242775 0.242775 0.230448 0.225753 0.225751 0.226932 0.226931 0.233860 0.224791 0.224696 0.225258 0.225327 0.228889 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 C C C C C C C C C C C C C C C C C C C C C C 0.064241 0.175816 0.175814 0.247302 0.451467 0.451474 -0.552133 -0.309646 0.334179 -0.109538 -0.109539 -0.141356 0.312472 -0.216688 -0.216687 -0.179044 -0.034562 -0.034567 -0.020070 -0.020069 -0.137859 -0.131007 0.00000 -5.04397266e-01 3.29376345e-04 1.24327018e-01 3.04638334e+02 -1.06518539e-02 3.14920158e+02 5.42510352e+00 3.30799276e-03 1.44889607e+02 -19.2233 -3.6956 -0.0007 -0.0006 0.0005 10.5159 10.5748 44.8967 57.6330 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.1496 44.8852 57.6290 86.9648 105.4425 120.4108 140.1792 154.6616 175.4125 196.2094 215.1861 233.7174 285.9746 301.9041 317.4712 337.9822 389.6610 395.2090 406.4091 440.5322 442.8647 474.5557 501.0152 518.8372 528.9163 569.1279 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