Gaussian 09 GINC-KIMIK2070 CBGUSER 000189467 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 336.21039999999977 0 1 AuxInfo=1/0/N:26,23,24,21,25,22,8,7,14,20,13,12,10,9,19,16,17,11,18,15,6,3,4,1,5,2/E:(2,3)(11,12)(16,17)(22,23)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:52OOOOOOCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s9;s10;s10;s9;s2s11;s3s13;s4s12;s5s16s17;s6s15;s14s19;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s12;s13;s14;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24208.inp" -scrdir="/scratch/" chk=000189467.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 000189467 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 17 19 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 21 15 22 16 23 17 24 18 25 19 26 8 9 27 28 10 29 30 11 14 12 13 15 17 31 16 32 20 33 19 18 18 20 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 1.3682 1.4509 1.3933 1.4607 1.3882 1.4541 1.369 1.4512 1.3933 1.4572 1.3827 1.4535 1.5426 1.5022 1.1133 1.1079 1.5052 1.1088 1.1101 1.4226 1.3949 1.3963 1.4071 1.41 1.4101 1.088 1.3944 1.0889 1.398 1.0909 1.4141 1.4137 1.4106 1.3989 1.0871 1.0946 1.0962 1.0955 1.0984 1.0945 1.0925 1.0969 1.0939 1.0942 1.0959 1.0928 1.096 1.0941 1.0924 1.095 1.0934 1.0965 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 11 15 16 17 18 19 8 8 8 9 9 27 7 7 7 10 10 29 7 7 11 8 8 12 1 1 9 10 10 17 10 10 16 9 9 20 2 2 11 3 3 13 4 4 12 5 5 16 6 6 15 14 14 19 1 1 1 35 35 36 2 2 2 38 38 39 3 3 3 41 41 42 4 4 4 44 44 45 5 5 5 47 47 48 6 6 6 50 50 51 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 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 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 22 23 24 25 26 9 27 28 27 28 28 10 29 30 29 30 30 11 14 14 12 13 13 9 15 15 17 31 31 16 32 32 20 33 33 11 19 19 13 18 18 12 18 18 16 17 17 15 20 20 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 119.0477 111.8922 115.5048 118.759 112.5865 116.0835 111.5233 109.5452 109.4236 110.1673 110.3324 105.6796 111.5647 109.1279 109.8098 110.6207 110.052 105.4841 119.9128 121.0335 118.9735 120.1093 119.9456 119.9443 112.8173 126.9375 120.2177 120.1839 121.4216 118.3901 119.5825 120.8314 119.5624 121.4729 119.4534 119.0736 120.2901 120.8303 118.8726 115.2649 122.9487 121.5674 112.0513 127.3874 120.5612 121.3335 120.5507 118.0626 124.113 114.8126 120.9028 119.3114 121.27 119.4127 109.3036 110.5171 101.4624 111.2622 111.8086 112.0609 110.0976 109.7124 102.3226 110.8156 111.744 111.8343 111.1003 108.5278 102.3945 111.1422 111.8611 111.4589 101.7614 109.4414 110.6846 111.8891 111.9014 110.8174 102.3063 110.0239 109.8689 111.6416 111.5666 111.0974 108.6792 111.3438 102.0372 111.1133 111.5185 111.7846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 11 11 11 22 22 15 15 15 23 23 16 16 16 24 24 17 17 17 25 25 18 18 18 26 26 19 19 19 9 9 9 27 27 27 28 28 28 8 8 27 27 28 28 7 7 29 29 30 30 7 7 14 14 7 7 11 11 8 8 13 13 8 8 12 12 1 1 9 9 10 10 31 31 10 10 32 32 9 9 33 33 2 2 11 11 3 3 13 13 4 4 12 12 6 6 15 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 11 11 21 21 21 15 15 22 22 22 16 16 23 23 23 17 17 24 24 24 18 18 25 25 25 19 19 26 26 26 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 20 20 20 20 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 9 15 35 36 37 11 19 38 39 40 13 18 41 42 43 12 18 44 45 46 16 17 47 48 49 15 20 50 51 52 10 29 30 10 29 30 10 29 30 11 14 11 14 11 14 12 13 12 13 12 13 1 15 1 15 20 33 20 33 17 31 17 31 16 32 16 32 2 19 2 19 4 18 4 18 3 18 3 18 19 34 19 34 6 20 6 20 5 17 5 17 5 16 5 16 14 34 14 34 -169.592 12.3333 66.5886 -56.1864 -175.2036 -104.683 76.2841 59.6403 -62.5721 178.5685 128.3114 -56.9953 51.2327 -71.2509 170.7998 -175.1806 4.6832 168.694 -72.7953 49.6243 -74.9349 107.7713 179.3078 -61.9243 60.6957 50.6264 -134.1113 70.1316 -52.5759 -171.9644 -74.2468 163.2133 48.045 47.98 -74.5599 170.2718 163.4013 40.8614 -74.3069 95.4088 -81.3011 -26.4592 156.831 -142.7634 40.5268 -100.3394 79.9853 21.3405 -158.3347 137.5081 -42.1671 9.5259 -172.2549 -173.6966 4.5226 176.3988 -3.7066 -0.3414 179.5532 178.2084 -1.0284 -2.1163 178.6469 -176.9651 1.2547 3.3591 -178.4211 -6.9935 172.0582 175.0603 -5.8881 179.0908 -0.7835 -1.6495 178.4762 173.0324 -1.7412 -5.2102 -179.9839 -2.3715 178.5222 177.7336 -1.3728 -2.8019 -177.7893 178.1518 3.1643 7.169 -175.4719 -178.4646 -1.1055 -0.1081 -177.4888 179.7453 2.3646 -174.4932 4.63 0.9357 -179.9412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 312 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 52 52 52 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= 21736 NPrTT= 110370 LenC2= 18962 LenP2D= 58494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 2.97D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00345 0.00399 0.00463 0.00526 0.00763 0.00890 0.00912 0.00936 0.00983 0.01105 0.01408 0.01504 0.01700 0.01742 0.01882 0.01886 0.01944 0.01987 0.02006 0.02022 0.02035 0.02069 0.02084 0.02098 0.02108 0.02123 0.02138 0.02164 0.02438 0.02590 0.02974 0.03250 0.03441 0.04415 0.04976 0.05484 0.06078 0.09225 0.09381 0.09566 0.09957 0.10046 0.10070 0.10073 0.10201 0.10483 0.10616 0.10638 0.10649 0.10704 0.10748 0.12874 0.13346 0.14462 0.15656 0.15746 0.15854 0.15914 0.15988 0.15991 0.15997 0.15999 0.16000 0.16001 0.16002 0.16007 0.16014 0.16018 0.16036 0.16071 0.16131 0.16167 0.16288 0.16726 0.17281 0.21528 0.22214 0.22495 0.22989 0.23577 0.23726 0.24306 0.24647 0.24785 0.24843 0.24968 0.24988 0.25009 0.25174 0.25314 0.25684 0.26651 0.27662 0.29550 0.31142 0.31778 0.32235 0.32327 0.32611 0.32704 0.32744 0.32859 0.33465 0.33883 0.34013 0.34063 0.34075 0.34173 0.34187 0.34208 0.34254 0.34296 0.34301 0.34341 0.34354 0.34370 0.34410 0.34523 0.34540 0.34599 0.34717 0.34948 0.35037 0.35153 0.36845 0.37443 0.37464 0.38171 0.38850 0.39170 0.39847 0.40713 0.41498 0.41955 0.43267 0.43480 0.44699 0.45252 0.45426 0.45618 0.46029 0.46269 0.46681 0.47148 0.48048 0.49074 0.50072 0.52175 0.56009 0.68753 RFO step: Lambda=-2.39466184D-07. 1 2 3 0.00254841 0.00000198 0.00000000 0.00000109 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 2.64248 2.77865 2.68373 2.81183 2.68301 2.79896 2.66382 2.79596 2.68495 2.79945 2.67806 2.79894 2.97016 2.87306 2.08315 2.09249 2.87411 2.09177 2.09231 2.70302 2.66897 2.67354 2.68019 2.69483 2.67170 2.06964 2.66196 2.06822 2.66713 2.07255 2.69413 2.68760 2.68735 2.65905 2.06677 2.08715 2.08158 2.08239 2.09182 2.08755 2.08165 2.08689 2.09118 2.08063 2.08042 2.08391 2.09271 2.08078 2.09045 2.08991 2.09170 2.08721 2.08062 2.14858 1.97627 2.00658 2.03506 1.97250 2.00328 1.96743 1.89973 1.87481 1.92684 1.90803 1.88457 1.98519 1.88149 1.88717 1.91376 1.92223 1.87007 2.10854 2.09772 2.07496 2.10289 2.10885 2.07129 1.98874 2.20431 2.09013 2.11648 2.11160 2.05499 2.10191 2.11420 2.06677 2.12767 2.06875 2.08673 2.10830 2.08859 2.08627 2.06264 2.10762 2.10976 2.04649 2.14086 2.09262 2.11054 2.10002 2.07262 2.10884 2.06514 2.10808 2.07690 2.13177 2.07451 1.93931 1.94656 1.81129 1.91107 1.91694 1.93701 1.92936 1.92183 1.83748 1.91770 1.92936 1.92692 1.93192 1.91948 1.84187 1.92164 1.93060 1.91694 1.83448 1.93594 1.92123 1.93302 1.91560 1.92191 1.84543 1.92343 1.92446 1.91996 1.92383 1.92532 1.92060 1.93459 1.83929 1.91973 1.91764 1.93064 -2.96631 0.18005 1.05906 -1.07855 3.11820 -1.93448 1.21510 1.02793 -1.09428 3.11182 2.06813 -1.15820 1.03206 -1.09524 3.12138 -2.23481 0.99315 -3.11555 -1.02560 1.10590 -1.32000 1.81715 -3.13567 -1.06145 1.06815 1.12660 -2.06548 1.09256 -1.03486 -3.12411 -1.17332 2.98391 0.96758 0.97062 -1.15534 3.11151 3.00694 0.88098 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0.00136 0.00099 0.00142 -0.00060 -0.00076 0.00021 0.00024 0.00017 -0.00183 -0.00203 0.00126 0.00129 0.00115 0.00114 0.00128 0.00124 0.00098 0.00112 0.00108 0.00089 0.00103 0.00099 -0.00078 -0.00109 -0.00066 -0.00097 -0.00053 -0.00084 0.00021 0.00009 0.00005 -0.00007 0.00001 -0.00011 -0.00099 -0.00076 -0.00068 -0.00045 0.00075 0.00034 0.00045 0.00003 -0.00056 0.00008 -0.00044 0.00020 0.00008 0.00046 -0.00004 0.00034 0.00004 0.00030 -0.00022 0.00004 0.00063 0.00052 0.00001 -0.00009 0.00034 0.00044 -0.00003 0.00007 -0.00003 -0.00048 0.00039 -0.00006 0.00043 0.00065 0.00017 0.00038 -0.00038 -0.00022 -0.00051 -0.00035 -0.00006 -0.00022 0.00004 -0.00012 -0.00021 0.00023 -0.00039 0.00004 2.64252 2.77870 2.68382 2.81175 2.68281 2.79887 2.66389 2.79597 2.68496 2.79940 2.67783 2.79882 2.97005 2.87305 2.08316 2.09250 2.87409 2.09177 2.09232 2.70299 2.66897 2.67361 2.68008 2.69489 2.67156 2.06963 2.66204 2.06823 2.66707 2.07255 2.69414 2.68754 2.68751 2.65911 2.06676 2.08715 2.08157 2.08240 2.09179 2.08759 2.08166 2.08686 2.09119 2.08062 2.08038 2.08396 2.09272 2.08076 2.09043 2.08993 2.09170 2.08718 2.08061 2.14879 1.97614 2.00698 2.03484 1.97239 2.00388 1.96761 1.89963 1.87488 1.92667 1.90810 1.88451 1.98517 1.88141 1.88734 1.91371 1.92223 1.87007 2.10851 2.09779 2.07493 2.10287 2.10881 2.07134 1.98859 2.20444 2.09015 2.11638 2.11158 2.05509 2.10200 2.11419 2.06669 2.12769 2.06877 2.08669 2.10839 2.08848 2.08629 2.06234 2.10807 2.10960 2.04660 2.14070 2.09266 2.11057 2.09992 2.07268 2.10926 2.06481 2.10799 2.07696 2.13178 2.07444 1.93928 1.94658 1.81124 1.91111 1.91695 1.93701 1.92940 1.92188 1.83749 1.91765 1.92934 1.92687 1.93204 1.91941 1.84181 1.92166 1.93062 1.91691 1.83436 1.93567 1.92106 1.93288 1.91569 1.92248 1.84541 1.92346 1.92453 1.91998 1.92384 1.92521 1.92055 1.93476 1.83920 1.91965 1.91761 1.93072 -2.96586 0.18025 1.06034 -1.07731 3.11945 -1.93381 1.21551 1.02787 -1.09435 3.11177 2.07021 -1.15626 1.03002 -1.09733 3.11939 -2.23467 0.99338 -3.11419 -1.02461 1.10732 -1.32060 1.81639 -3.13546 -1.06121 1.06832 1.12477 -2.06752 1.09382 -1.03357 -3.12296 -1.17218 2.98519 0.96882 0.97160 -1.15423 3.11259 3.00783 0.88201 -1.13435 1.65806 -1.41579 -0.47053 2.73881 -2.54110 0.66823 -1.69413 1.42802 0.41368 -2.74736 2.46735 -0.69369 0.11813 -3.02765 -3.09033 0.04707 3.08011 -0.07027 0.00497 3.13777 3.08368 -0.04034 -0.03888 3.12029 -3.06886 0.04601 0.05364 -3.11468 -0.07474 3.05914 3.07161 -0.07770 -3.06811 -0.01048 0.05646 3.11409 3.03722 -0.01943 -0.07837 -3.13501 -0.02578 3.11664 3.12469 -0.01607 -0.00229 -3.09194 -3.13626 0.05728 0.05243 -3.08463 3.10684 -0.03022 -0.03930 3.09779 -3.09223 0.04486 -3.09670 0.04410 -0.00576 3.13504 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000022 0.009087 0.002549 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.861916e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 17 19 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 21 15 22 16 23 17 24 18 25 19 26 8 9 27 28 10 29 30 11 14 12 13 15 17 31 16 32 20 33 19 18 18 20 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 1.3983 1.4704 1.4202 1.488 1.4198 1.4811 1.4096 1.4796 1.4208 1.4814 1.4172 1.4811 1.5717 1.5204 1.1024 1.1073 1.5209 1.1069 1.1072 1.4304 1.4124 1.4148 1.4183 1.426 1.4138 1.0952 1.4086 1.0945 1.4114 1.0967 1.4257 1.4222 1.4221 1.4071 1.0937 1.1045 1.1015 1.102 1.1069 1.1047 1.1016 1.1043 1.1066 1.101 1.1009 1.1028 1.1074 1.1011 1.1062 1.1059 1.1069 1.1045 1.101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 11 15 16 17 18 19 8 8 8 9 9 27 7 7 7 10 10 29 7 7 11 8 8 12 1 1 9 10 10 17 10 10 16 9 9 20 2 2 11 3 3 13 4 4 12 5 5 16 6 6 15 14 14 19 1 1 1 35 35 36 2 2 2 38 38 39 3 3 3 41 41 42 4 4 4 44 44 45 5 5 5 47 47 48 6 6 6 50 50 51 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 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 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 22 23 24 25 26 9 27 28 27 28 28 10 29 30 29 30 30 11 14 14 12 13 13 9 15 15 17 31 31 16 32 32 20 33 33 11 19 19 13 18 18 12 18 18 16 17 17 15 20 20 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 123.1043 113.2318 114.9686 116.6004 113.0156 114.7797 112.7255 108.8465 107.4185 110.3997 109.322 107.9776 113.7431 107.8013 108.1269 109.6503 110.1358 107.1472 120.8104 120.1907 118.8863 120.4868 120.828 118.6762 113.9462 126.2978 119.7554 121.2652 120.9857 117.7423 120.4304 121.1348 118.4171 121.9066 118.5307 119.561 120.7968 119.6674 119.5342 118.1805 120.7576 120.8803 117.2551 122.6621 119.8983 120.9253 120.3221 118.7522 120.8277 118.3237 120.7843 118.9977 122.1416 118.8607 111.1144 111.5299 103.7792 109.496 109.8326 110.9823 110.5439 110.1125 105.2796 109.8761 110.5442 110.4046 110.6911 109.9781 105.5312 110.1021 110.6155 109.8325 105.1078 110.9214 110.0785 110.7538 109.7559 110.1173 105.7354 110.2043 110.2634 110.0057 110.2275 110.3127 110.0422 110.844 105.3834 109.9925 109.8729 110.6173 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 21 11 11 11 22 22 15 15 15 23 23 16 16 16 24 24 17 17 17 25 25 18 18 18 26 26 19 19 19 9 9 9 27 27 27 28 28 28 8 8 27 27 28 28 7 7 29 29 30 30 7 7 14 14 7 7 11 11 8 8 13 13 8 8 12 12 1 1 9 9 10 10 31 31 10 10 32 32 9 9 33 33 2 2 11 11 3 3 13 13 4 4 12 12 6 6 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 11 11 21 21 21 15 15 22 22 22 16 16 23 23 23 17 17 24 24 24 18 18 25 25 25 19 19 26 26 26 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 20 20 20 20 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 9 15 35 36 37 11 19 38 39 40 13 18 41 42 43 12 18 44 45 46 16 17 47 48 49 15 20 50 51 52 10 29 30 10 29 30 10 29 30 11 14 11 14 11 14 12 13 12 13 12 13 1 15 1 15 20 33 20 33 17 31 17 31 16 32 16 32 2 19 2 19 4 18 4 18 3 18 3 18 19 34 19 34 6 20 6 20 5 17 5 17 5 16 5 16 14 34 14 -169.9569 10.316 60.6794 -61.7961 178.6597 -110.8375 69.6203 58.896 -62.6977 178.2942 118.4952 -66.3602 59.1328 -62.7525 178.8421 -128.0452 56.903 -178.508 -58.7623 63.3636 -75.6303 104.1153 -179.6608 -60.8167 61.2004 64.5495 -118.3433 62.5989 -59.2931 -178.9985 -67.2263 170.9652 55.438 55.6123 -66.1962 178.2766 172.285 50.4764 -65.0507 95.0444 -81.0564 -26.9216 156.9776 -145.5644 38.3348 -97.0785 81.8146 23.6988 -157.4081 141.3678 -39.7391 6.8252 -173.4282 -177.0239 2.7228 176.4342 -4.0456 0.2588 179.779 176.7138 -2.3155 -2.2028 178.7679 -175.8372 2.6098 3.0756 -178.4774 -4.2845 175.2583 176.0028 -4.4544 -175.8255 -0.6304 3.2342 178.4293 174.0 -1.1384 -4.4885 -179.627 -1.4752 178.5979 179.0094 -0.9174 -0.1561 -177.1919 -179.7041 3.2601 3.0253 -176.7242 178.0382 -1.7113 -2.2484 177.5026 -177.174 2.5771 -177.4157 2.5136 -0.3072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 AuxInfo=1/0/N:26,23,24,21,25,22,8,7,14,20,13,12,10,9,19,16,17,11,18,15,6,3,4,1,5,2/E:(2,3)(11,12)(16,17)(22,23)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:52OOOOOOCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s9;s10;s10;s9;s2s11;s3s13;s4s12;s5s16s17;s6s15;s14s19;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s12;s13;s14;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3551481 0.1415560 0.1186037 -18.77227 -9.95754 -9.95290 -9.95079 -9.95074 -9.94778 -9.94562 -9.94437 -9.93727 -9.93530 -9.92739 -9.92720 -9.92537 -9.90017 -9.89120 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78678 -18.78550 -18.78545 -18.77906 -18.77453 -18.77227 -9.95754 -9.95290 -9.95079 -9.95074 -9.94778 -9.94562 -9.94437 -9.93727 -9.93530 -9.92739 -9.92720 -9.92537 -9.90017 -9.89120 -9.88773 -9.88762 -9.88490 -9.88320 -9.88305 -9.88216 -0.98951 -0.98019 -0.97470 -0.96608 -0.96164 -0.95054 -0.77878 -0.77005 -0.71969 -0.69186 -0.68962 -0.68012 -0.66247 -0.64651 -0.64316 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0.37491 -0.13139 0.01093 0.00185 -0.03243 -0.02668 -0.00881 -0.07545 -0.07375 0.06752 -0.04041 0.00944 -0.02350 -0.00362 0.01944 -0.00603 -0.01219 0.01543 -0.00928 -0.01488 -0.02787 0.00076 0.00866 0.01909 -0.00051 0.02366 -0.01447 0.04019 0.01047 -0.00907 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 2.0129 -3.3799 1.5176 4.2164 -149.3837 -142.0006 -150.4888 -5.0121 3.6130 -6.9530 -2.0927 5.2904 -3.1978 -5.0121 3.6130 -6.9530 78.9684 -60.6456 -13.9762 10.3620 -55.8949 31.5955 39.7738 -20.6622 -21.3163 9.7193 -7666.0847 -2754.7328 -1235.0448 -35.2766 -340.5682 -106.6730 110.3991 -376.8812 129.1430 -1811.4854 -1556.7304 -689.3587 -28.5516 -121.5508 -99.9498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 AuxInfo=1/0/N:26,23,24,21,25,22,8,7,14,20,13,12,10,9,19,16,17,11,18,15,6,3,4,1,5,2/E:(2,3)(11,12)(16,17)(22,23)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:52OOOOOOCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s9;s10;s10;s9;s2s11;s3s13;s4s12;s5s16s17;s6s15;s14s19;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s12;s13;s14;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3334247 0.1372282 0.1178258 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= 298 298 299 299 299 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 21736 NPrTT= 110370 LenC2= 18858 LenP2D= 57792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 3.15D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 300 300 300 300 300 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1227.00099469439 -1227.08370372561 -0.082709031229 -1227.29167244349 -0.207968717877 -1227.33996747484 -0.048295031345 -1227.37184744441 -0.031879969571 -1227.37424069231 -0.002393247908 -1227.37436911187 -0.000128419560 -1227.37442055467 -0.000051442793 -1227.37426241615 0.000158138520 -1227.37427151701 -0.000009100863 -1227.37426829518 0.000003221830 -1227.37427286925 -0.000004574065 -1227.37427296622 -0.000000096973 -1227.37427297040 -0.000000004179 -1227.37427297103 -0.000000000630 -1227.37427297113 -0.000000000097 -1227.37427297110 0.000000000028 -1227.37427297 17 1.223013899245e+03 -7.988800502612e+03 2.978440220153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 402653184 MDV= 402453051 LenX= 402453051 LenY= 402355266 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. 7.91943232e-01 -1.32974295e+00 5.97065634e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005574054 0.000555841 0.007258718 -0.007261016 -0.004652313 0.008729056 -0.004593060 -0.007912702 0.007561235 0.008915547 0.005117017 0.005251404 0.006189863 -0.009109709 -0.002864298 0.001293446 -0.010028987 -0.007050378 -0.002949329 0.012712967 0.013261923 0.004401548 0.007796453 -0.009907630 -0.000819426 -0.000524854 0.005549842 -0.001464337 0.006909747 -0.008021760 -0.008248784 0.015901097 -0.012098155 -0.004510888 -0.004640288 -0.000730700 -0.000070811 0.004002828 -0.000497806 -0.002414093 0.004944149 -0.006635406 -0.004336544 0.011230604 -0.001747599 -0.006599116 0.011619416 -0.000834652 -0.011111142 0.011576699 -0.006530830 -0.003047667 0.011016929 -0.007559463 0.002690341 0.009606981 -0.008903681 -0.000176351 0.003894840 -0.003431175 0.004556675 0.006638606 0.011486892 0.001551151 -0.004456641 0.005326222 -0.003540349 -0.009057460 0.000038317 0.010214885 0.008869102 -0.001017662 0.007848567 -0.007935586 -0.003320472 -0.004279310 -0.009340572 -0.004168394 -0.000822993 -0.000675908 -0.006721406 -0.000911095 -0.000777674 -0.003122286 0.000802777 -0.001231479 0.002202827 -0.001603494 0.000011842 0.002227312 0.002018797 0.003317866 0.000550478 -0.001072333 -0.001981707 -0.002034223 0.000568832 0.003863283 -0.001535735 -0.003562484 -0.001821220 -0.002418285 0.003908354 -0.006529519 0.001059667 0.001986313 -0.002842240 0.003695090 0.004967733 -0.005064754 0.005409524 0.003736726 -0.002484257 -0.002602111 -0.002394290 -0.004759498 -0.006343419 0.003427179 -0.009876183 -0.001310003 0.003786851 -0.002006605 -0.000947962 0.002801603 -0.001505254 -0.008183252 0.003193564 -0.008110036 -0.004514570 0.006735466 -0.003324010 0.004024868 0.003559079 -0.005604263 0.006672663 0.004302454 -0.002480167 0.000543788 -0.000935734 -0.006334893 0.007910972 -0.001741380 0.003480228 0.008946404 -0.006269492 -0.004041133 0.002235668 -0.006981310 0.002484953 0.005811461 -0.000869687 -0.001549479 0.004236267 -0.006445287 -0.004892057 0.005062714 0.015901097 0.005780498 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1227.39956522003 -1227.39956553891 -0.000000318888 -1227.39960976647 -0.000044227551 -1227.39961201383 -0.000002247362 -1227.39961156429 0.000000449539 -1227.39961686666 -0.000005302371 -1227.39961716997 -0.000000303306 -1227.39961717908 -0.000000009116 -1227.39961717934 -0.000000000257 -1227.39961717934 0.000000000004 -1227.39961717935 -0.000000000017 -1227.39961718 11 1.221489304910e+03 -7.894730559820e+03 2.932591203097e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 402653184 MDV= 402453051 LenX= 402453051 LenY= 402355266 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.782615 -18.780118 -18.779999 -18.774985 -18.774409 -18.771896 -9.959374 -9.957072 -9.956245 -9.953804 -9.950917 -9.950325 -9.943330 -9.938465 -9.934188 -9.931965 -9.931744 -9.930405 -9.909800 -9.902611 -9.896812 -9.895941 -9.894524 -9.893886 -9.892600 -9.891078 -0.964993 -0.961664 -0.948881 -0.947977 -0.937474 -0.932221 -0.774405 -0.767101 -0.714887 -0.685173 -0.680215 -0.676917 -0.652957 -0.637410 -0.636200 -0.616540 -0.610772 -0.605911 -0.599418 -0.562761 -0.535798 -0.532636 -0.521827 -0.502642 -0.467553 -0.464312 -0.453381 -0.450448 -0.444056 -0.437729 -0.424482 -0.416984 -0.415367 -0.408176 -0.401375 -0.398411 -0.394918 -0.394124 -0.391451 -0.388412 -0.384078 -0.382940 -0.378234 -0.372939 -0.371664 -0.367224 -0.361190 -0.349101 -0.342491 -0.334029 -0.327827 -0.320787 -0.315909 -0.303627 -0.299802 -0.297021 -0.293281 -0.290923 -0.282559 -0.273617 -0.266198 -0.259978 -0.247260 -0.237879 -0.230281 -0.216900 -0.207351 -0.199450 -0.191208 -0.188783 -0.176761 -0.033327 -0.030189 -0.023675 -0.018518 0.020790 0.027401 0.047930 0.053952 0.061876 0.064725 0.075938 0.090826 0.099391 0.105895 0.109399 0.114561 0.117516 0.120537 0.124774 0.129832 0.133175 0.135533 0.139562 0.147172 0.155030 0.157563 0.160154 0.161274 0.165292 0.168044 0.171796 0.175090 0.175320 0.177362 0.179060 0.182195 0.183723 0.188191 0.190611 0.191390 0.198495 0.199839 0.203930 0.205030 0.208687 0.212382 0.222683 0.224555 0.230649 0.234457 0.238670 0.241204 0.251761 0.256892 0.259739 0.263989 0.275734 0.279925 0.289590 0.291304 0.295828 0.297845 0.302404 0.305747 0.311713 0.315711 0.321114 0.323445 0.327395 0.336258 0.340631 0.342539 0.350936 0.352278 0.358531 0.367463 0.372380 0.377634 0.383355 0.389323 0.394912 0.404101 0.409365 0.415495 0.420627 0.421436 0.427199 0.433096 0.441889 0.444553 0.452292 0.461652 0.464699 0.472501 0.481995 0.492455 0.499315 0.514159 0.516305 0.519274 0.537062 0.558107 0.566191 0.577664 0.585430 0.592031 0.598442 0.602329 0.617908 0.623399 0.629174 0.636947 0.642598 0.649877 0.653946 0.695422 0.733380 0.736533 0.747059 0.755915 0.764837 0.784300 0.796210 0.811171 0.828082 0.830029 0.841393 0.846329 0.859350 0.872282 0.880491 0.892866 0.894598 0.904807 0.910025 0.920543 0.926746 0.930339 0.935513 0.947268 0.955297 0.959018 0.979480 0.991007 0.995986 1.004159 1.016075 1.018260 1.037629 1.042025 1.063532 1.078037 1.084060 1.093529 1.098174 1.111277 1.117867 1.125557 1.127810 1.132559 1.136731 1.147460 1.151099 1.155911 1.164051 1.168605 1.177106 1.179405 1.186231 1.192763 1.200726 1.208539 1.213459 1.235673 1.250254 1.257836 1.290759 1.330659 1.342246 1.359640 1.423811 1.444567 1.496694 1.730598 1.736210 1.757696 1.775963 1.824137 1.842436 22.291330 22.344362 22.519753 22.526234 22.531206 22.534188 22.538536 22.555471 22.568127 22.597350 22.601021 22.606730 22.650243 22.678431 22.682656 22.701197 22.707318 22.718455 22.799332 22.812023 41.551090 41.556232 41.564735 41.573719 41.591580 41.600258 29.117652 29.117380 29.116214 29.117697 29.117395 29.117589 15.955311 15.955669 15.955417 15.954615 15.955213 15.955518 15.958518 15.958483 15.958225 15.958484 15.958574 15.958021 15.955476 15.954272 15.954638 15.957020 15.953296 15.952945 15.954072 15.957103 2.410072 2.426654 2.535429 2.536545 2.645671 2.647260 1.553285 1.596573 1.530334 1.703853 1.712380 1.702716 1.609383 1.619526 1.615967 1.618187 1.650041 1.653264 1.708033 1.617971 1.641821 1.595066 1.624667 1.576709 1.591037 1.645438 1.357811 1.472818 1.682778 1.641525 1.579638 1.533051 1.222053 1.240960 1.201551 1.242292 1.207133 1.271709 1.254174 1.229401 1.289339 1.222478 1.308447 1.223258 1.221889 1.154355 1.225294 1.286742 1.229445 1.282135 1.417746 1.304714 1.379823 1.842281 1.573669 1.796955 1.515678 1.598490 1.837461 1.860776 2.058743 1.709967 2.150887 2.028081 1.977411 2.166343 2.248227 1.727923 1.783472 1.809499 1.783553 1.646583 1.608435 1.632920 1.654944 1.911006 2.033466 1.740919 1.865016 1.930177 1.935894 1.596252 1.544667 1.595015 1.222375 1.523364 1.211093 1.321134 1.273676 1.267104 1.114974 1.393185 1.379034 1.345242 1.532134 1.364731 1.277651 1.313234 1.307321 1.191732 1.383985 1.257452 1.321509 1.638106 1.349482 1.424977 1.251953 1.270514 1.469459 1.563926 1.381336 1.703292 1.428684 1.762842 1.509929 1.635207 1.941586 1.946035 1.692073 1.658490 1.657384 1.291701 1.333633 1.293002 1.409021 1.673554 1.389004 1.422087 1.393709 1.443004 1.897995 1.827468 1.557213 1.751078 1.949260 2.061629 1.766711 2.025137 1.824940 1.814915 1.555096 1.734533 2.027019 1.792626 1.681265 1.857221 1.860592 2.073740 1.876538 1.745210 1.981353 2.120562 1.695836 1.977900 2.021980 2.238758 1.881571 2.525449 1.968501 2.030648 2.148952 2.065317 1.682728 1.912089 1.952367 1.717822 2.049247 1.889956 1.915331 1.856807 2.059740 1.960755 1.842128 2.017149 2.433152 2.489862 2.056651 2.483174 2.706880 2.710643 2.361598 2.602587 2.453498 2.498651 2.093411 2.182714 2.248451 2.361644 2.311921 2.568311 2.486774 2.415018 2.375650 2.368125 2.541282 2.731569 2.475782 2.722326 2.547701 2.646420 2.682835 2.897284 2.926478 2.864248 2.907595 2.904019 2.826567 2.856408 2.767590 2.872751 2.696772 2.838540 2.822534 2.973262 2.751360 2.826720 2.886242 2.797740 2.870572 2.925237 2.886411 2.603837 2.744582 2.756792 2.766992 2.662205 2.730133 2.693033 2.753939 2.725841 2.809876 2.700650 2.715139 2.803632 2.768596 2.783353 2.748408 2.826802 2.795543 2.714626 2.767255 2.758449 2.824136 2.832016 2.876035 2.872064 2.851563 2.843340 2.840122 2.934692 2.955471 2.940604 2.935219 3.052393 5.409521 5.406785 5.388740 5.421821 5.484797 5.504051 57.407139 57.403952 57.392482 57.391732 57.391476 57.392706 57.392661 57.392505 57.414765 57.409705 57.408686 57.409585 57.409953 57.393905 57.381693 57.394027 57.398606 57.398978 57.384877 57.386835 105.842694 105.842730 105.840679 105.839717 105.839175 105.839250 1.221489304910D+03 PT28532S 2017-10-24T15:06:33.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13226 0.85938 0.94060 0.89985 1.20374 1.14547 1.10826 0.36903 0.32847 0.27553 1.13227 0.85945 0.93391 0.92213 1.29608 0.99489 1.16138 0.43890 0.18530 0.39819 1.13226 0.85943 0.93308 0.92413 1.17712 1.00622 1.27048 0.39836 0.19015 0.44097 1.13227 0.85939 0.94358 0.88945 1.03090 1.16840 1.25516 0.19943 0.36203 0.41721 1.13228 0.85944 0.93511 0.92050 1.19619 1.13235 1.12302 0.40142 0.29832 0.30895 1.13228 0.85943 0.93985 0.90038 1.16699 1.15003 1.13404 0.33642 0.31389 0.34804 1.17423 0.81415 0.72027 0.69845 0.87294 0.89317 0.91823 0.12203 0.16979 0.20060 1.17425 0.81412 0.72220 0.69994 0.88698 0.90056 0.89431 0.14556 0.17729 0.17840 1.17430 0.81386 0.74969 0.39893 0.87859 0.87357 0.86688 0.01254 -0.11470 -0.04815 1.17438 0.81390 0.75942 0.36397 0.88616 0.91921 0.79039 -0.16124 -0.27940 0.07678 1.17436 0.81371 0.76708 0.34737 0.80914 0.94348 0.81255 0.11950 0.05250 0.05193 1.17428 0.81396 0.74369 0.58041 0.89551 0.92630 0.83210 0.18831 0.24779 0.23654 1.17428 0.81389 0.74413 0.56816 0.90763 0.91327 0.83559 0.25798 0.11353 0.25134 1.17434 0.81400 0.74864 0.54558 0.86443 0.90677 0.86464 0.11348 0.20646 0.16901 1.17426 0.81390 0.75318 0.30749 0.90565 0.81793 0.87116 0.18190 0.00966 0.11809 1.17437 0.81382 0.76585 0.32895 0.91376 0.79727 0.85358 -0.00621 -0.07324 0.15042 1.17438 0.81381 0.77204 0.31057 0.80208 0.94827 0.81217 0.01111 -0.05297 0.14771 1.17424 0.81390 0.75054 0.32738 0.87305 0.83315 0.89427 0.11252 0.00513 0.22398 1.17437 0.81386 0.76768 0.32537 0.82779 0.83412 0.90246 0.10408 -0.05874 0.08369 1.17430 0.81404 0.74579 0.54594 0.88775 0.88536 0.87632 0.18414 0.07659 0.20889 1.17433 0.81418 0.75092 0.69501 0.96365 0.81101 0.87317 0.17761 0.10551 0.15413 1.17434 0.81415 0.74581 0.71620 0.93616 0.79784 0.91454 0.19089 0.12330 0.17017 1.17433 0.81425 0.74798 0.69433 0.89985 0.83622 0.91403 0.15143 0.13827 0.17256 1.17434 0.81422 0.75324 0.67928 0.81461 0.87791 0.95276 0.12651 0.12781 0.18535 1.17435 0.81423 0.74952 0.68229 0.95690 0.90266 0.78565 0.19561 0.16926 0.10452 1.17432 0.81428 0.74866 0.68936 0.90208 0.91426 0.83591 0.15503 0.18364 0.12455 0.50595 0.23645 0.51368 0.26751 0.51443 0.27232 0.51255 0.26522 0.51486 0.21996 0.51358 0.19579 0.51950 0.23830 0.51510 0.23398 0.52034 0.24962 0.51134 0.23393 0.51789 0.26773 0.51070 0.19483 0.51653 0.23666 0.51918 0.26085 0.51107 0.22396 0.51759 0.25329 0.51790 0.26177 0.51731 0.25713 0.52118 0.26520 0.51295 0.24068 0.51722 0.25031 0.51854 0.26170 0.51580 0.23683 0.51835 0.26000 0.51085 0.22419 0.51751 0.25948 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.262581 -0.322502 -0.332209 -0.257817 -0.307568 -0.281343 -0.583876 -0.593607 0.394477 0.656416 0.108365 -0.638893 -0.579804 -0.407353 0.046796 0.281435 0.260823 -0.008142 0.225332 -0.399098 -0.519518 -0.583405 -0.543249 -0.506031 -0.534987 -0.542081 0.257606 0.218819 0.213253 0.222229 0.265178 0.290633 0.242200 0.250917 0.230037 0.254729 0.214373 0.294479 0.246815 0.219973 0.264968 0.229116 0.220325 0.225553 0.213622 0.246373 0.232470 0.219761 0.247374 0.221647 0.264963 0.223006 0.00000 -18.77190 -9.95937 -9.95707 -9.95624 -9.95380 -9.95092 -9.95032 -9.94333 -9.93846 -9.93419 -9.93196 -9.93174 -9.93040 -9.90980 -9.90261 -9.89681 -9.89594 -9.89452 -9.89389 -9.89260 -9.89108 -0.96499 -0.96166 -0.94888 -0.94798 -0.93747 -0.93222 -0.77441 -0.76710 -0.71489 -0.68517 -0.68021 -0.67692 -0.65296 -0.63741 -0.63620 -0.61654 -0.61077 -0.60591 -0.59942 -0.56276 -0.53580 -0.53264 -0.52183 -0.50264 -0.46755 -0.46431 -0.45338 -0.45045 -0.44406 -0.43773 -0.42448 -0.41698 -0.41537 -0.40818 -0.40137 -0.39841 -0.39492 -0.39412 -0.39145 -0.38841 -0.38408 -0.38294 -0.37823 -0.37294 -0.37166 -0.36722 -0.36119 -0.34910 -0.34249 -0.33403 -0.32783 -0.32079 -0.31591 -0.30363 -0.29980 -0.29702 -0.29328 -0.29092 -0.28256 -0.27362 -0.26620 -0.25998 -0.24726 -0.23788 -0.23028 -0.21690 -0.20735 -0.19945 -0.19121 -0.18878 -0.17676 -0.03333 -0.03019 -0.02367 -0.01852 0.02079 0.02740 0.04793 0.05395 0.06188 0.06473 0.07594 0.09083 0.09939 0.10589 0.10940 0.11456 0.11752 0.12054 0.12477 0.12983 0.13318 0.13553 0.13956 0.14717 0.15503 0.15756 0.16015 0.16127 0.16529 0.16804 0.17180 0.17509 0.17532 0.17736 0.17906 0.18220 0.18372 0.18819 0.19061 0.19139 0.19849 0.19984 0.20393 0.20503 0.20869 0.21238 0.22268 0.22456 0.23065 0.23446 0.23867 0.24120 0.25176 0.25689 0.25974 0.26399 0.27573 0.27993 0.28959 0.29130 0.29583 0.29785 0.30240 0.30575 0.31171 0.31571 0.32111 0.32345 0.32740 0.33626 0.34063 0.34254 0.35094 0.35228 0.35853 0.36746 0.37238 0.37763 0.38335 0.38932 0.39491 0.40410 0.40936 0.41549 0.42063 0.42144 0.42720 0.43310 0.44189 0.44455 0.45229 0.46165 0.46470 0.47250 0.48199 0.49246 0.49932 0.51416 0.51630 0.51927 0.53706 0.55811 0.56619 0.57766 0.58543 0.59203 0.59844 0.60233 0.61791 0.62340 0.62917 0.63695 0.64260 0.64988 0.65395 0.69542 0.73338 0.73653 0.74706 0.75592 0.76484 0.78430 0.79621 0.81117 0.82808 0.83003 0.84139 0.84633 0.85935 0.87228 0.88049 0.89287 0.89460 0.90481 0.91002 0.92054 0.92675 0.93034 0.93551 0.94727 0.95530 0.95902 0.97948 0.99101 0.99599 1.00416 1.01608 1.01826 1.03763 1.04202 1.06353 1.07804 1.08406 1.09353 1.09817 1.11128 1.11787 1.12556 1.12781 1.13256 1.13673 1.14746 1.15110 1.15591 1.16405 1.16861 1.17711 1.17940 1.18623 1.19276 1.20073 1.20854 1.21346 1.23567 1.25025 1.25784 1.29076 1.33066 1.34225 1.35964 1.42381 1.44457 1.49669 1.73060 1.73621 1.75770 1.77596 1.82414 1.84244 22.29133 22.34436 22.51975 22.52623 22.53121 22.53419 22.53854 22.55547 22.56813 22.59735 22.60102 22.60673 22.65024 22.67843 22.68266 22.70120 22.70732 22.71845 22.79933 22.81202 41.55109 41.55623 41.56473 41.57372 41.59158 41.60026 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 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84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13228 0.85941 0.93968 0.90287 1.20436 1.15873 1.07662 0.38627 0.35979 0.26230 1.13233 0.85942 0.93770 0.92721 1.30377 0.97130 1.14956 0.45638 0.18405 0.39874 1.13232 0.85941 0.93658 0.93057 1.17181 1.01460 1.23914 0.39843 0.23028 0.41573 1.13233 0.85941 0.94200 0.90828 0.95362 1.29914 1.17429 0.16256 0.45237 0.41077 1.13232 0.85943 0.93743 0.92465 1.17161 1.11720 1.13804 0.40540 0.29883 0.32380 1.13234 0.85941 0.94049 0.91669 1.11156 1.15036 1.16254 0.30205 0.35688 0.37165 1.17427 0.81416 0.72158 0.69840 0.85893 0.88341 0.92678 0.11058 0.15468 0.21793 1.17428 0.81414 0.72231 0.70109 0.87402 0.89437 0.89749 0.13347 0.17451 0.19376 1.17435 0.81389 0.74945 0.42540 0.86176 0.86707 0.86711 0.04031 -0.09462 -0.09795 1.17441 0.81395 0.75794 0.38739 0.86153 0.90839 0.80671 -0.09706 -0.25649 0.02039 1.17442 0.81376 0.76558 0.38674 0.80141 0.93024 0.80362 0.12822 0.05412 0.03795 1.17434 0.81397 0.74571 0.58959 0.87788 0.92523 0.82925 0.17828 0.24589 0.23206 1.17433 0.81392 0.74574 0.58580 0.88683 0.90587 0.84143 0.25153 0.11121 0.25173 1.17437 0.81403 0.74792 0.55964 0.84786 0.89741 0.87365 0.13722 0.19679 0.15134 1.17434 0.81391 0.75461 0.35059 0.89411 0.81639 0.84828 0.16822 0.01195 0.09881 1.17443 0.81385 0.76386 0.36044 0.89439 0.78766 0.85510 0.01202 -0.06763 0.12099 1.17443 0.81387 0.76600 0.35288 0.81089 0.93617 0.78817 0.05495 -0.07438 0.11050 1.17435 0.81387 0.75405 0.38531 0.85834 0.82857 0.87096 0.11604 0.00647 0.18226 1.17442 0.81389 0.76454 0.36223 0.82118 0.80862 0.90741 0.10474 -0.03006 0.04604 1.17433 0.81406 0.74600 0.55662 0.87034 0.87708 0.88541 0.19285 0.08540 0.19503 1.17437 0.81425 0.75023 0.68757 0.95452 0.83529 0.83642 0.18061 0.12318 0.13955 1.17438 0.81424 0.74477 0.71431 0.93537 0.76162 0.92711 0.19429 0.10860 0.18298 1.17438 0.81430 0.74672 0.69608 0.86936 0.87699 0.87839 0.15142 0.16573 0.15496 1.17438 0.81431 0.74759 0.69263 0.71615 0.95896 0.95132 0.07995 0.18866 0.20229 1.17439 0.81429 0.74671 0.69366 0.92317 0.89743 0.80183 0.18205 0.17261 0.11754 1.17438 0.81432 0.74675 0.69370 0.83319 0.95534 0.83702 0.13058 0.20684 0.13563 0.51010 0.23562 0.51360 0.27441 0.51448 0.27301 0.51343 0.26931 0.51198 0.23121 0.51101 0.20791 0.51633 0.24659 0.51185 0.24135 0.51527 0.26015 0.51125 0.24718 0.51391 0.26509 0.50945 0.22772 0.50962 0.23319 0.51489 0.26572 0.50913 0.23722 0.51272 0.26498 0.51435 0.26113 0.51431 0.25911 0.50813 0.23209 0.51294 0.27311 0.51424 0.25919 0.51233 0.25774 0.51069 0.24993 0.51289 0.26750 0.50891 0.23676 0.51448 0.26066 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.282316 -0.320456 -0.328863 -0.294755 -0.308711 -0.303976 -0.560723 -0.579428 0.393239 0.622841 0.103933 -0.612182 -0.568392 -0.400227 0.068776 0.284891 0.266513 0.009787 0.226993 -0.397133 -0.495999 -0.557674 -0.528319 -0.526238 -0.523661 -0.527744 0.254283 0.211990 0.212506 0.217263 0.256809 0.281084 0.237086 0.246794 0.224574 0.241572 0.220997 0.262833 0.257185 0.219390 0.253647 0.222299 0.224511 0.226579 0.259784 0.213955 0.226571 0.229930 0.239382 0.219608 0.254329 0.224860 0.00000 5.20213014e-01 -8.48454531e-01 8.15813427e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3222 -2.1566 0.2074 2.5381 -144.2797 -141.2472 -150.1831 -3.0652 -2.1956 -8.6932 0.9570 3.9895 -4.9464 -3.0652 -2.1956 -8.6932 64.5326 -44.6287 -31.2974 19.9902 -34.5792 0.7571 27.8240 -21.6270 -22.4363 11.8236 -7413.6376 -2750.6714 -1429.1812 37.5461 -391.4305 -133.6413 85.9919 -374.2702 98.0157 -1814.7321 -1639.5853 -714.8066 -46.3866 -132.4587 -132.9585 0 -1227.3996172 5.5E-9 2.047E-5 0.711486,2.96607,-3.677556,-2.2789071,-1.6323996,-6.4631496 C01 [X(C20H26O6)] 0.520213 -0.8484545 0.0815813 @ 0.000045390 0.000007296 -0.000038366 -0.000028348 -0.000036090 -0.000025340 0.000002654 0.000043852 -0.000062278 0.000007089 0.000014318 0.000023448 0.000003750 -0.000021509 -0.000005490 -0.000025403 0.000048905 0.000018806 0.000007025 0.000004455 -0.000013459 -0.000023224 -0.000007614 0.000027477 0.000011584 -0.000006765 0.000014935 -0.000010522 -0.000028548 -0.000012217 -0.000030284 0.000027664 0.000001301 0.000062964 -0.000014777 -0.000001816 -0.000031526 0.000030752 0.000034252 0.000011214 -0.000019723 -0.000000698 -0.000000831 0.000006590 -0.000010044 0.000039557 -0.000077060 0.000039621 0.000011814 0.000062916 0.000028429 -0.000036718 -0.000024477 -0.000013442 -0.000004066 -0.000038362 0.000005197 0.000014252 0.000003171 -0.000015828 0.000018067 -0.000018932 0.000025271 0.000002611 0.000020473 -0.000005636 -0.000005611 0.000002311 0.000030439 0.000025455 -0.000037551 -0.000045409 0.000010552 0.000023993 -0.000007905 0.000027656 -0.000012749 -0.000033989 -0.000002697 -0.000002292 0.000004879 0.000005343 0.000006448 0.000006516 0.000003249 0.000001622 0.000016689 0.000011836 0.000005325 -0.000001621 -0.000007052 -0.000000706 0.000008812 0.000003840 0.000002571 -0.000006087 -0.000000526 0.000004810 0.000001324 -0.000000843 0.000008324 0.000001906 0.000003339 0.000003109 0.000005906 0.000003167 -0.000004997 -0.000005979 -0.000007661 0.000003639 0.000003817 -0.000006361 0.000000377 -0.000000999 -0.000003763 0.000000513 -0.000010409 -0.000000935 -0.000001111 -0.000005154 -0.000001231 0.000001587 -0.000006877 -0.000002993 0.000000471 -0.000004340 -0.000001041 0.000003552 -0.000000797 -0.000034680 -0.000011007 0.000011927 -0.000023618 -0.000018796 0.000041710 -0.000011263 0.000037799 0.000006881 -0.000000575 0.000000761 -0.000004605 -0.000014721 -0.000010752 0.000000046 -0.000008448 -0.000000942 0.000000325 -0.000000559 0.000002029 -0.000001351 -0.000006592 0.000007847 -0.000003162 -0.000000318 0.000007282 -0.000016617 336.21039999999977 AuxInfo=1/0/N:26,23,24,21,25,22,8,7,14,20,13,12,10,9,19,16,17,11,18,15,6,3,4,1,5,2/E:(2,3)(11,12)(16,17)(22,23)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:52OOOOOOCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s9;s10;s10;s9;s2s11;s3s13;s4s12;s5s16s17;s6s15;s14s19;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s12;s13;s14;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000189467 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H26O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 336.21039999999977 0 1 AuxInfo=1/0/N:26,23,24,21,25,22,8,7,14,20,13,12,10,9,19,16,17,11,18,15,6,3,4,1,5,2/E:(2,3)(11,12)(16,17)(22,23)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:52OOOOOOCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s9;s10;s10;s9;s2s11;s3s13;s4s12;s5s16s17;s6s15;s14s19;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s12;s13;s14;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25799.inp" -scrdir="/scratch/" chk=000189467-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 000189467 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000282 0.000072 0.107376 0.024043 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.715377e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2513.2504498452 312 728 312 97 97 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 52 52 52 1.00e+00 60 F C20H26O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 AuxInfo=1/0/N:26,23,24,21,25,22,8,7,14,20,13,12,10,9,19,16,17,11,18,15,6,3,4,1,5,2/E:(2,3)(11,12)(16,17)(22,23)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:52OOOOOOCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s9;s10;s10;s9;s2s11;s3s13;s4s12;s5s16s17;s6s15;s14s19;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s12;s13;s14;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3334248 0.1372282 0.1178258 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= 21736 NPrTT= 110370 LenC2= 18858 LenP2D= 57792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 3.15D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 298 298 298 298 298 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1227.05276786195 -1227.12726358486 -0.074495722911 -1227.32341641583 -0.196152830970 -1227.36697364435 -0.043557228519 -1227.39666798788 -0.029694343532 -1227.39916768042 -0.002499692539 -1227.39927237134 -0.000104690920 -1227.39932040773 -0.000048036390 -1227.39960986527 -0.000289457533 -1227.39961629275 -0.000006427479 -1227.39961438373 0.000001909015 -1227.39961737061 -0.000002986881 -1227.39961744221 -0.000000071597 -1227.39961744486 -0.000000002655 -1227.39961744513 -0.000000000266 -1227.39961744517 -0.000000000035 -1227.39961744517 -0.000000000009 -1227.39961745 17 1.221489451465e+03 -7.894731135741e+03 2.932591616987e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314950 IEndB= 314950 NGot= 402653184 MDV= 402452531 LenX= 402452531 LenY= 402354746 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652348 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= 760000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 4.58D+02 7.51D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 1.45D+02 1.30D+00. 156 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 5.20D-01 3.75D-02. 156 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 1.76D-04 8.25D-04. 96 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 1.79D-08 9.16D-06. 8 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 1.76D-12 1.07D-07. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 2.78D-15 6.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 731 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.275 5.378 258.323 38.262 -8.985 180.736 451.864 17.908 489.176 112.129 -14.246 340.729 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12892.300S 2017-10-24T16:00:47.000+02:00 -18.78260 -18.78011 -18.77999 -18.77499 -18.77440 -18.77187 -9.95936 -9.95705 -9.95626 -9.95381 -9.95092 -9.95033 -9.94332 -9.93846 -9.93419 -9.93196 -9.93174 -9.93041 -9.90980 -9.90261 -9.89682 -9.89594 -9.89451 -9.89388 -9.89261 -9.89108 -0.96499 -0.96166 -0.94888 -0.94797 -0.93747 -0.93222 -0.77441 -0.76711 -0.71489 -0.68517 -0.68021 -0.67692 -0.65295 -0.63741 -0.63620 -0.61654 -0.61077 -0.60591 -0.59942 -0.56276 -0.53580 -0.53264 -0.52183 -0.50264 -0.46755 -0.46432 -0.45338 -0.45045 -0.44405 -0.43773 -0.42448 -0.41698 -0.41537 -0.40817 -0.40137 -0.39841 -0.39492 -0.39412 -0.39145 -0.38841 -0.38408 -0.38294 -0.37824 -0.37294 -0.37166 -0.36723 -0.36119 -0.34910 -0.34249 -0.33403 -0.32783 -0.32079 -0.31591 -0.30362 -0.29980 -0.29702 -0.29328 -0.29092 -0.28256 -0.27361 -0.26620 -0.25997 -0.24726 -0.23787 -0.23027 -0.21690 -0.20735 -0.19945 -0.19120 -0.18878 -0.17676 -0.03332 -0.03018 -0.02366 -0.01852 0.02080 0.02741 0.04795 0.05396 0.06188 0.06473 0.07595 0.09084 0.09940 0.10591 0.10939 0.11459 0.11753 0.12054 0.12478 0.12983 0.13320 0.13553 0.13957 0.14717 0.15504 0.15758 0.16017 0.16128 0.16530 0.16804 0.17182 0.17511 0.17533 0.17737 0.17907 0.18221 0.18373 0.18820 0.19062 0.19139 0.19850 0.19987 0.20395 0.20507 0.20871 0.21240 0.22269 0.22456 0.23066 0.23448 0.23869 0.24121 0.25178 0.25691 0.25979 0.26399 0.27575 0.27994 0.28960 0.29132 0.29582 0.29784 0.30243 0.30577 0.31171 0.31570 0.32112 0.32345 0.32740 0.33629 0.34064 0.34255 0.35094 0.35234 0.35856 0.36741 0.37239 0.37767 0.38339 0.38935 0.39491 0.40413 0.40935 0.41549 0.42063 0.42144 0.42721 0.43310 0.44188 0.44454 0.45231 0.46169 0.46466 0.47252 0.48191 0.49245 0.49928 0.51414 0.51633 0.51928 0.53700 0.55809 0.56621 0.57765 0.58545 0.59203 0.59845 0.60233 0.61791 0.62341 0.62917 0.63693 0.64263 0.64992 0.65396 0.69548 0.73337 0.73652 0.74704 0.75592 0.76485 0.78432 0.79617 0.81120 0.82808 0.83004 0.84139 0.84634 0.85939 0.87230 0.88049 0.89287 0.89459 0.90479 0.91002 0.92055 0.92675 0.93035 0.93551 0.94727 0.95530 0.95901 0.97948 0.99099 0.99600 1.00415 1.01608 1.01823 1.03764 1.04205 1.06353 1.07804 1.08406 1.09353 1.09817 1.11128 1.11787 1.12555 1.12781 1.13255 1.13675 1.14746 1.15110 1.15592 1.16405 1.16860 1.17710 1.17941 1.18624 1.19274 1.20071 1.20855 1.21347 1.23566 1.25027 1.25782 1.29075 1.33066 1.34226 1.35964 1.42383 1.44460 1.49672 1.73060 1.73620 1.75771 1.77597 1.82416 1.84246 22.29133 22.34436 22.51976 22.52624 22.53121 22.53419 22.53854 22.55547 22.56813 22.59735 22.60102 22.60673 22.65024 22.67843 22.68266 22.70120 22.70732 22.71846 22.79933 22.81202 41.55110 41.55625 41.56475 41.57372 41.59159 41.60027 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.282399 -0.320444 -0.328798 -0.294740 -0.308847 -0.303951 -0.560736 -0.579328 0.393312 0.622671 0.104202 -0.612328 -0.567608 -0.400217 0.068575 0.284136 0.266408 0.010004 0.226872 -0.397077 -0.495998 -0.557604 -0.527966 -0.526293 -0.523371 -0.527798 0.254290 0.211963 0.212504 0.217282 0.256866 0.280931 0.237075 0.246817 0.224555 0.241554 0.221025 0.262833 0.257171 0.219369 0.253541 0.222272 0.224415 0.226587 0.259794 0.213951 0.226480 0.229867 0.239344 0.219621 0.254338 0.224879 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O C C C C C C C C C C C C C C C C C C C C -0.282399 -0.320444 -0.328798 -0.294740 -0.308847 -0.303951 -0.094483 -0.149541 0.393312 0.622671 0.104202 -0.355461 -0.286677 -0.163143 0.068575 0.284136 0.266408 0.010004 0.226872 -0.150260 0.191136 0.181769 0.172262 0.174039 0.172321 0.171039 0.00000 4.84612187e-01 -8.66669159e-01 -1.09381147e-01 2.80274997e+02 5.37780215e+00 2.58323106e+02 3.82617900e+01 -8.98487911e+00 1.80735627e+02 -40.1017 -4.4585 0.0003 0.0007 0.0008 5.0948 6.4363 20.6578 23.4466 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -40.0867 20.0289 23.3444 36.1016 50.5343 59.4003 71.4922 80.3263 86.1293 92.2645 98.8815 104.9055 128.8710 142.0408 157.1059 161.5274 164.9694 167.4325 175.3620 177.6106 187.2569 205.7127 217.3009 228.9850 233.7422 257.5265 275.7277 283.7842 302.0554 322.3125 326.9473 329.1009 363.5136 368.7933 392.2444 398.8837 440.8640 471.6672 475.8333 484.1349 485.7097 535.4859 549.5859 580.2300 593.1986 610.0588 638.9735 647.4795 673.4057 706.2519 711.6197 756.6707 764.5257 818.3662 840.2744 863.2883 864.6423 867.3990 881.0420 892.5353 922.6987 933.3265 937.8750 946.3795 958.9144 979.4177 1007.2937 1016.2632 1033.9935 1047.9718 1107.6582 1109.4235 1111.7758 1112.2103 1112.3552 1113.6200 1120.9530 1131.8784 1150.1501 1151.1905 1151.8980 1154.5169 1156.0202 1159.2708 1164.0951 1180.3342 1185.0174 1204.5514 1214.8292 1231.4055 1271.9896 1292.4902 1304.2529 1333.9052 1359.1557 1365.0285 1398.1857 1399.8780 1416.9378 1417.3325 1434.7947 1438.1011 1439.3118 1441.8265 1450.7543 1455.3378 1457.0402 1457.2450 1458.4827 1460.8595 1463.8017 1464.9445 1466.1240 1468.4358 1471.4217 1475.5166 1482.1440 1483.4248 1486.7615 1493.4319 1569.6426 1580.8192 1592.1545 1607.7219 2967.1995 2968.1965 2970.3033 2971.5931 2973.0189 2980.9795 2988.5440 2998.1562 3039.4822 3063.5806 3068.3096 3071.0875 3072.2130 3076.5224 3081.9823 3093.0412 3112.6748 3114.5321 3116.9150 3117.1576 3118.1705 3122.4583 3123.4843 3148.7229 3155.7172 3169.2026 2.9665 4.6962 4.7958 3.7756 3.5680 4.2839 4.2898 3.3932 2.9687 3.1910 3.0196 4.0147 2.8587 2.2753 1.1211 1.2783 1.1556 1.4216 2.3216 1.1083 2.8514 2.6152 1.7564 2.1851 3.1497 4.2798 3.3638 4.5472 4.4385 3.3374 4.3914 3.8891 4.8604 5.4060 5.1420 4.5249 5.4745 4.6102 4.9901 5.2342 4.0462 4.8976 3.9500 4.8173 4.9433 5.7503 4.3147 4.4490 2.9631 5.2051 4.4124 5.4729 4.0251 1.4772 4.0677 4.1253 4.8898 3.3408 2.3214 1.5026 2.7820 2.0659 2.4805 6.4189 8.7680 2.6981 3.8739 3.9923 5.1791 3.7956 1.4557 2.0406 1.2404 1.2410 1.2452 1.2417 1.2404 1.4475 1.3049 1.3417 1.3889 1.3073 1.4102 1.4576 1.3790 2.1086 2.4053 1.5351 1.5331 1.8833 3.6395 2.0164 1.9649 1.7652 6.5749 6.1716 1.9492 2.3982 1.2460 1.2586 1.2320 1.1783 1.5416 1.5239 1.0647 1.2994 1.0682 1.0573 1.0711 1.3131 1.2769 1.5368 1.1396 1.2312 1.3415 1.0605 1.0581 1.0574 1.0578 1.0545 7.4380 7.2074 7.4627 7.1104 1.0299 1.0306 1.0311 1.0329 1.0313 1.0598 1.0296 1.0646 1.1025 1.1053 1.1031 1.1038 1.1034 1.0995 1.0978 1.1021 1.1035 1.1022 1.1031 1.1054 1.1032 1.1040 1.0893 1.0915 1.0925 1.0951 0.0028 0.0011 0.0015 0.0029 0.0054 0.0089 0.0129 0.0129 0.0130 0.0160 0.0174 0.0260 0.0280 0.0270 0.0163 0.0197 0.0185 0.0235 0.0421 0.0206 0.0589 0.0652 0.0489 0.0675 0.1014 0.1672 0.1507 0.2158 0.2386 0.2043 0.2766 0.2482 0.3784 0.4332 0.4661 0.4242 0.6269 0.6043 0.6657 0.7228 0.5624 0.8274 0.7029 0.9556 1.0249 1.2609 1.0379 1.0989 0.7917 1.5297 1.3165 1.8462 1.3862 0.5829 1.6922 1.8114 2.1538 1.4810 1.0617 0.7052 1.3955 1.0603 1.2855 3.3872 4.7502 1.5249 2.3158 2.4293 3.2624 2.4560 1.0523 1.4798 0.9033 0.9045 0.9078 0.9073 0.9183 1.0926 1.0170 1.0476 1.0858 1.0266 1.1103 1.1541 1.1010 1.7308 1.9901 1.3123 1.3330 1.6825 3.4695 1.9847 1.9693 1.8505 7.1561 6.7754 2.2451 2.7690 1.4739 1.4897 1.4943 1.4357 1.8816 1.8665 1.3203 1.6216 1.3361 1.3228 1.3425 1.6511 1.6120 1.9432 1.4432 1.5642 1.7112 1.3604 1.3695 1.3710 1.3777 1.3857 10.7972 10.6119 11.1459 10.8284 5.3424 5.3497 5.3599 5.3739 5.3709 5.5487 5.4182 5.6385 6.0013 6.1121 6.1190 6.1339 6.1360 6.1314 6.1436 6.2122 6.2991 6.2992 6.3144 6.3283 6.3200 6.3419 6.2614 6.3760 6.4102 6.4803 5.1572 0.1590 0.1710 1.2965 4.8945 2.2855 1.4596 3.4462 0.6831 7.2788 1.7872 3.7339 5.4258 3.8448 0.0763 2.3826 0.5207 1.4425 1.6914 1.1497 2.2440 6.6279 1.8154 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