Gaussian 09 GINC-KIMIK2028 CBGUSER 000202416 EM64L-G09RevD.01 7-Nov-2017 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 332.22499999999974 0 1 AuxInfo=1/0/N:13,14,24,25,26,8,9,15,16,10,11,20,19,17,12,7,21,22,23,18,6,5,4,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(17,18)(24,25)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:52OOOO1NNC3CCC3C3C3CCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s7;s7;s6;s8;s9;s10s12;s11s12;;s4s6s17;s17;s17;s1s20;s2s19;s3s21s22;s1;s2;s3;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s16;s6;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2338.inp" -scrdir="/scratch/" chk=000202416.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000202416 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 17 17 17 19 19 20 20 21 22 24 24 24 25 25 25 26 26 26 21 24 22 25 23 26 18 7 8 9 12 18 41 10 11 13 27 28 14 29 30 15 31 16 32 15 16 33 34 35 36 37 38 39 40 18 19 20 22 42 21 43 23 23 44 45 46 47 48 49 50 51 52 1.3674 1.4523 1.3827 1.4556 1.3914 1.4586 1.2154 1.4195 1.4944 1.4881 1.4369 1.4012 1.0219 1.4163 1.4155 1.5298 1.1136 1.1122 1.5296 1.1136 1.1153 1.3904 1.0885 1.3904 1.0888 1.4083 1.4054 1.0969 1.0982 1.0943 1.0954 1.098 1.0952 1.0885 1.0968 1.51 1.3975 1.3921 1.4009 1.0903 1.412 1.0899 1.412 1.4136 1.0963 1.096 1.0929 1.0941 1.0959 1.0953 1.0925 1.0961 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 22 23 7 7 8 12 12 18 5 5 10 5 5 5 13 13 27 5 5 5 14 14 29 7 7 15 7 7 16 6 6 15 8 8 8 33 33 34 9 9 9 36 36 37 10 10 12 11 11 12 18 18 19 4 4 6 17 17 22 17 17 21 1 1 20 2 2 19 3 3 21 1 1 1 44 44 45 2 2 2 47 47 48 3 3 3 50 50 51 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 25 26 8 9 9 18 41 41 10 11 11 13 27 28 27 28 28 14 29 30 29 30 30 15 31 31 16 32 32 15 16 16 33 34 35 34 35 35 36 37 38 37 38 38 12 39 39 12 40 40 19 20 20 6 17 17 22 42 42 21 43 43 20 23 23 19 23 23 21 22 22 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 118.6651 115.3262 112.7948 118.4802 118.5595 114.0194 125.8532 115.5261 118.6199 120.6143 120.9379 118.2383 109.4471 111.4433 110.1434 110.2565 109.6889 105.8034 114.1693 107.6608 108.2671 110.369 110.0957 105.9155 120.7971 120.2767 118.9217 121.0375 120.4969 118.4634 117.7347 122.6436 119.6217 111.3571 111.5456 111.2618 106.3203 108.1372 108.0023 112.0406 111.5158 111.1892 106.8923 107.4841 107.4662 120.228 119.195 120.577 120.0766 119.7276 120.1957 118.5627 119.7484 121.6578 123.9356 123.336 112.7272 118.7712 121.5657 119.6529 119.3443 121.8283 118.8204 112.1338 127.5827 120.2833 115.3552 123.234 121.2093 119.8773 121.3769 118.668 101.603 110.603 109.5343 111.8644 111.9735 110.8989 108.5996 111.2754 102.0038 111.2877 111.3902 111.8923 109.8096 110.147 102.1561 111.0826 111.7229 111.5789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 24 24 21 21 21 25 25 22 22 22 26 26 23 23 23 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 18 18 41 41 12 12 41 41 5 5 11 11 5 5 10 10 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 7 7 31 31 7 7 32 32 6 6 16 16 6 6 15 15 19 19 20 20 18 18 20 20 18 18 19 19 17 17 42 42 17 17 43 43 1 1 20 20 2 2 19 19 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 24 24 24 22 22 25 25 25 23 23 26 26 26 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 18 18 18 18 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 23 20 23 44 45 46 19 23 47 48 49 21 22 50 51 52 10 11 10 11 13 27 28 13 27 28 14 29 30 14 29 30 15 16 15 16 4 17 4 17 15 31 15 31 16 32 16 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 12 39 12 39 12 40 12 40 10 39 10 39 11 40 11 40 4 6 4 6 22 42 22 42 21 43 21 43 2 23 2 23 1 23 1 23 3 22 3 22 3 21 3 21 175.3918 -4.7575 -170.0444 -51.1402 71.3903 -127.6553 57.4555 70.4743 -52.3535 -171.8172 -112.047 71.2058 64.0808 -58.5628 -177.2329 -166.1814 19.17 -20.8425 164.509 -96.6788 25.5401 142.6515 116.4741 -121.307 -4.1956 -71.3639 165.7302 51.6416 75.4551 -47.4508 -161.5394 178.4551 -1.5838 -1.8854 178.0757 0.0865 179.6949 -179.5635 0.0449 -174.5478 4.6738 0.2425 179.4641 174.6239 -4.8292 -0.1487 -179.6019 -60.2604 58.3457 179.0213 176.8131 -64.5807 56.0949 60.6854 179.2915 -60.0329 -62.3647 57.4085 177.3321 59.0568 178.8301 -61.2463 175.6281 -64.5986 55.325 -0.2976 179.739 -179.5295 0.507 0.1101 -179.9397 179.5741 -0.4757 -179.785 0.1779 0.2527 -179.7844 179.8807 -0.0692 -0.1589 179.8911 66.9519 -112.6592 -111.0543 69.3345 -178.8408 -0.0045 -0.8744 177.9619 179.202 0.1803 1.2593 -177.7624 -176.2531 -1.251 4.8878 179.8899 -179.6676 0.4694 -0.6163 179.5207 0.8255 177.6605 -179.3347 -2.4996 -5.7033 177.5111 179.6975 2.912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 312 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= 15814 LenP2D= 48162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 3.68D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00246 0.00318 0.00371 0.00375 0.00513 0.00639 0.00688 0.00793 0.00917 0.00962 0.01168 0.01271 0.01452 0.01660 0.01754 0.01825 0.01889 0.01894 0.01952 0.01973 0.01989 0.02022 0.02062 0.02075 0.02089 0.02105 0.02119 0.02127 0.02181 0.02230 0.02364 0.02716 0.02805 0.03299 0.04070 0.04239 0.04778 0.05349 0.05379 0.05531 0.05559 0.05577 0.05589 0.09514 0.09613 0.10043 0.10107 0.10558 0.10653 0.10695 0.11142 0.12984 0.12993 0.14847 0.15671 0.15791 0.15871 0.15960 0.15994 0.15999 0.16000 0.16001 0.16002 0.16004 0.16009 0.16020 0.16034 0.16043 0.16072 0.16102 0.16125 0.16183 0.16559 0.16825 0.18138 0.21286 0.22002 0.22155 0.22621 0.22981 0.23146 0.23499 0.23767 0.23935 0.24498 0.24729 0.24940 0.25006 0.25058 0.25191 0.25920 0.26756 0.27309 0.28026 0.29483 0.29606 0.30855 0.32160 0.32333 0.32386 0.32579 0.32990 0.33145 0.33587 0.33809 0.33928 0.34014 0.34021 0.34082 0.34144 0.34160 0.34186 0.34214 0.34224 0.34296 0.34305 0.34342 0.34442 0.34586 0.34714 0.34803 0.34816 0.34971 0.34977 0.35134 0.36792 0.37364 0.37759 0.39104 0.40328 0.40503 0.40986 0.42349 0.42582 0.43435 0.43701 0.43947 0.44086 0.44691 0.45006 0.45433 0.45730 0.46485 0.47408 0.47587 0.49243 0.50716 0.53273 0.68452 0.87710 RFO step: Lambda=-2.94252237D-07. 1 2 3 0.00197516 0.00000173 0.00000000 0.00000084 0.00000011 0.00000011 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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.65655 2.79795 2.67283 2.80029 2.67230 2.80842 2.40745 2.65370 2.78710 2.78598 2.69422 2.62901 1.93176 2.70614 2.70499 2.92557 2.09073 2.09139 2.92607 2.09120 2.09146 2.65434 2.06602 2.65695 2.06660 2.68143 2.68289 2.08858 2.08568 2.09045 2.08835 2.08599 2.09063 2.07609 2.06281 2.85171 2.67554 2.67837 2.65594 2.06615 2.67080 2.07015 2.69085 2.69553 2.07978 2.09205 2.08217 2.09045 2.08804 2.07975 2.08877 2.08650 2.07989 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-0.00013 0.00003 0.00000 -0.00008 0.00025 -0.00004 -0.00019 -0.00003 0.00011 0.00236 0.00266 -0.00189 -0.00193 -0.00213 0.00008 -0.00073 -0.00058 -0.00047 -0.00050 -0.00154 -0.00092 0.00046 0.00059 0.00035 -0.00083 -0.00054 0.00011 0.00040 0.00088 0.00092 0.00083 -0.00002 0.00002 -0.00007 -0.00142 -0.00134 -0.00138 -0.00052 -0.00044 -0.00048 0.00046 0.00038 0.00032 0.00024 0.00010 -0.00004 0.00024 0.00010 0.00017 -0.00004 -0.00011 -0.00031 -0.00009 0.00000 0.00019 0.00028 0.00002 0.00003 0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00010 -0.00014 -0.00012 -0.00021 -0.00024 -0.00022 -0.00013 -0.00017 -0.00015 -0.00007 -0.00003 0.00014 0.00017 -0.00010 0.00014 -0.00018 0.00005 0.00009 0.00006 0.00016 0.00013 0.00000 -0.00024 -0.00008 -0.00031 0.00092 0.00106 0.00140 0.00154 0.00004 -0.00004 -0.00042 -0.00050 -0.00029 0.00003 0.00020 0.00052 -0.00069 0.00012 -0.00061 0.00019 0.00064 0.00033 0.00033 0.00002 -0.00030 -0.00091 -0.00001 -0.00062 0.00061 0.00123 -0.00022 0.00040 -0.00022 0.00004 0.00015 -0.00010 -0.00006 0.00006 0.00001 -0.00003 -0.00003 -0.00003 -0.00002 0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00000 0.00002 0.00000 0.00000 0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00006 -0.00006 0.00000 0.00011 0.00001 0.00014 0.00003 0.00001 0.00000 -0.00009 0.00003 0.00007 -0.00001 0.00003 -0.00004 0.00000 0.00058 -0.00040 0.00049 0.00017 -0.00017 -0.00001 -0.00003 0.00013 -0.00011 -0.00019 0.00018 0.00001 0.00010 -0.00005 -0.00007 -0.00001 0.00005 -0.00004 -0.00010 -0.00002 0.00003 -0.00002 0.00004 0.00008 0.00000 -0.00005 0.00005 -0.00001 0.00005 -0.00004 0.00007 -0.00007 0.00000 0.00001 0.00002 -0.00005 0.00003 -0.00001 0.00000 -0.00008 0.00004 0.00002 -0.00002 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00004 -0.00003 -0.00003 0.00005 -0.00004 -0.00001 -0.00005 0.00012 -0.00008 0.00009 -0.00007 -0.00003 -0.00028 0.00037 -0.00009 0.00001 -0.00009 0.00014 -0.00018 0.00029 -0.00012 -0.00011 -0.00011 0.00032 0.00008 0.00018 -0.00035 0.00010 0.00000 0.00004 -0.00015 0.00003 0.00000 -0.00011 0.00027 -0.00007 -0.00017 -0.00004 0.00012 0.00082 0.00074 -0.00186 -0.00189 -0.00218 -0.00017 -0.00107 -0.00079 -0.00066 -0.00068 -0.00192 -0.00120 0.00052 0.00062 0.00038 -0.00095 -0.00081 0.00102 0.00116 0.00116 0.00119 0.00108 -0.00072 -0.00069 -0.00080 -0.00213 -0.00203 -0.00212 -0.00025 -0.00014 -0.00024 0.00072 0.00058 0.00058 0.00044 -0.00002 -0.00029 0.00011 -0.00015 0.00006 -0.00009 -0.00007 -0.00022 0.00005 0.00016 0.00018 0.00029 0.00003 0.00010 0.00007 0.00003 0.00009 0.00007 0.00005 0.00011 0.00009 0.00003 -0.00001 0.00003 -0.00007 -0.00012 -0.00007 0.00003 -0.00002 0.00003 -0.00009 -0.00011 0.00006 0.00004 -0.00014 0.00013 -0.00025 0.00002 0.00000 0.00002 0.00013 0.00015 0.00012 -0.00014 -0.00002 -0.00028 0.00104 0.00130 0.00171 0.00197 -0.00003 -0.00004 -0.00068 -0.00069 -0.00033 -0.00008 0.00036 0.00061 -0.00069 0.00020 -0.00069 0.00021 0.00039 0.00044 0.00015 0.00020 -0.00012 -0.00082 -0.00020 -0.00090 0.00080 0.00151 -0.00012 0.00059 2.65634 2.79798 2.67298 2.80018 2.67225 2.80848 2.40746 2.65367 2.78707 2.78595 2.69421 2.62906 1.93177 2.70613 2.70499 2.92558 2.09069 2.09141 2.92607 2.09122 2.09146 2.65434 2.06605 2.65697 2.06660 2.68144 2.68289 2.08858 2.08568 2.09046 2.08836 2.08599 2.09066 2.07610 2.06281 2.85172 2.67553 2.67831 2.65587 2.06615 2.67091 2.07016 2.69100 2.69555 2.07979 2.09205 2.08208 2.09048 2.08811 2.07974 2.08881 2.08646 2.07989 2.04868 2.00281 1.98762 2.12020 2.12030 2.04266 2.24550 2.00738 2.02940 2.12179 2.12542 2.03598 1.98597 1.91242 1.88199 1.92139 1.90681 1.84991 1.98623 1.88255 1.91337 1.90581 1.92148 1.84894 2.11419 2.10551 2.06340 2.13273 2.09886 2.05150 2.05750 2.16161 2.06408 1.93311 1.93864 1.93035 1.88154 1.88725 1.89119 1.93246 1.93908 1.93097 1.88052 1.88724 1.89181 2.11955 2.07252 2.09105 2.09981 2.10488 2.07841 2.04417 2.15563 2.08257 2.15702 2.11840 2.00762 2.09838 2.08754 2.09721 2.10789 2.14118 2.03343 2.03410 2.15467 2.09206 2.06583 2.10783 2.10751 2.08828 2.11993 2.07486 1.83064 1.92046 1.93529 1.91714 1.93595 1.92253 1.91909 1.93738 1.83821 1.92073 1.91762 1.92935 1.91769 1.92652 1.83928 1.92444 1.92273 1.93159 2.29202 -0.92366 -3.13315 -1.07213 1.05920 -2.05937 1.14990 1.09692 -1.03259 -3.12115 -2.00190 1.15687 1.10086 -1.02519 -3.11129 -3.06252 0.07992 0.08580 -3.05495 -1.49599 0.66329 2.66920 1.63917 -2.48475 -0.47883 -1.49888 2.66700 0.66143 1.64915 -0.46815 -2.47372 -3.13698 0.00570 -0.04321 3.09947 0.05955 -3.10017 -3.03371 0.08976 -3.13804 0.01764 0.00275 -3.12476 -3.13839 0.01848 0.00401 -3.12231 -1.04548 1.04490 -3.13760 3.08330 -1.10950 0.99118 1.05863 -3.13417 -1.03349 -1.04779 1.04116 -3.13986 1.05651 -3.13773 -1.03556 3.07949 -1.11475 0.98741 -0.00762 -3.13784 3.12022 -0.01001 -0.00600 -3.13292 3.12071 -0.00621 -3.13499 -0.00488 0.00558 3.13569 -3.14154 -0.01441 0.00114 3.12828 0.35636 -2.76755 -2.74124 0.41804 -3.14024 -0.01060 -0.04072 3.08893 -3.13504 0.04761 0.05146 -3.04907 -3.09661 -0.02267 0.05699 3.13093 3.07167 0.00136 -0.10855 3.10433 0.02927 -3.12905 3.09443 -0.06389 -0.01138 -3.13593 -3.08369 0.07495 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000026 0.008473 0.001976 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.292737e-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 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 17 17 17 19 19 20 20 21 22 24 24 24 25 25 25 26 26 26 21 24 22 25 23 26 18 7 8 9 12 18 41 10 11 13 27 28 14 29 30 15 31 16 32 15 16 33 34 35 36 37 38 39 40 18 19 20 22 42 21 43 23 23 44 45 46 47 48 49 50 51 52 1.4058 1.4806 1.4144 1.4818 1.4141 1.4862 1.274 1.4043 1.4749 1.4743 1.4257 1.3912 1.0222 1.432 1.4314 1.5481 1.1064 1.1067 1.5484 1.1066 1.1068 1.4046 1.0933 1.406 1.0936 1.419 1.4197 1.1052 1.1037 1.1062 1.1051 1.1039 1.1063 1.0986 1.0916 1.5091 1.4158 1.4173 1.4055 1.0934 1.4133 1.0955 1.4239 1.4264 1.1006 1.1071 1.1018 1.1062 1.1049 1.1006 1.1053 1.1041 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 21 22 23 7 7 8 12 12 18 5 5 10 5 5 5 13 13 27 5 5 5 14 14 29 7 7 15 7 7 16 6 6 15 8 8 8 33 33 34 9 9 9 36 36 37 10 10 12 11 11 12 18 18 19 4 4 6 17 17 22 17 17 21 1 1 20 2 2 19 3 3 21 1 1 1 44 44 45 2 2 2 47 47 48 3 3 3 50 50 51 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 25 26 8 9 9 18 41 41 10 11 11 13 27 28 27 28 28 14 29 30 29 30 30 15 31 31 16 32 32 15 16 16 33 34 35 34 35 35 36 37 38 37 38 38 12 39 39 12 40 40 19 20 20 6 17 17 22 42 42 21 43 43 20 23 23 19 23 23 21 22 22 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 117.3476 114.7756 113.8545 121.469 121.4942 117.0363 128.6596 115.0069 116.2821 121.5805 121.7669 116.6526 113.7817 109.5766 107.8341 110.0879 109.2491 105.9942 113.8084 107.8633 109.6262 109.1963 110.0904 105.9322 121.134 120.6397 118.2215 122.1968 120.2531 117.5447 117.8822 123.8549 118.2629 110.7587 111.0745 110.6041 107.8024 108.1322 108.3573 110.7262 111.0984 110.6355 107.7464 108.1287 108.3924 121.4417 118.7462 119.8089 120.3103 120.6019 119.0827 117.12 123.5101 119.3241 123.5857 121.3777 115.0285 120.2309 119.6 120.1656 120.768 122.6847 116.5087 116.5611 123.4323 119.8714 118.363 120.7748 120.7437 119.6601 121.4461 118.8873 104.8939 110.0408 110.8656 109.8397 110.9117 110.173 109.9502 111.0036 105.3191 110.0585 109.8701 110.5436 109.8814 110.3662 105.3866 110.2722 110.1669 110.6649 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 24 24 21 21 21 25 25 22 22 22 26 26 23 23 23 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 18 18 41 41 12 12 41 41 5 5 11 11 5 5 10 10 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 7 7 31 31 7 7 32 32 6 6 16 16 6 6 15 15 19 19 20 20 18 18 20 20 18 18 19 19 17 17 42 42 17 17 43 43 1 1 20 20 2 2 19 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 21 21 24 24 24 22 22 25 25 25 23 23 26 26 26 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 18 18 18 18 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 20 23 44 45 46 19 23 47 48 49 21 22 50 51 52 10 11 10 11 13 27 28 13 27 28 14 29 30 14 29 30 15 16 15 16 4 17 4 17 15 31 15 31 16 32 16 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 12 39 12 39 12 40 12 40 10 39 10 39 11 40 11 40 4 6 4 6 22 42 22 42 21 43 21 43 2 23 2 23 1 23 1 23 3 22 3 22 3 21 3 131.2763 -52.9645 -179.4095 -61.3205 60.8127 -117.9833 65.9454 62.894 -59.1255 -178.7896 -114.5905 66.3521 63.0453 -58.7748 -178.2854 -175.4154 4.6254 4.8571 -175.1021 -85.7804 37.9352 152.8721 93.9586 -142.3257 -27.3888 -85.7576 152.924 38.0187 94.5034 -26.8151 -141.7203 -179.7766 0.2936 -2.5089 177.5613 3.4132 -177.6099 -173.8252 5.1518 -179.7999 1.016 0.1612 -179.0229 -179.8196 1.0493 0.2193 -178.9118 -59.9036 59.8626 -179.7756 176.6585 -63.5752 56.7866 60.6525 -179.5813 -59.2195 -60.0355 59.6547 -179.9024 60.5378 -179.7721 -59.3291 176.44 -63.8698 56.5732 -0.4316 -179.7791 178.7717 -0.5758 -0.3358 -179.5102 178.8177 -0.3567 -179.6216 -0.2809 0.3122 179.6529 -180.0041 -0.8173 0.0664 179.2532 20.3586 -158.6431 -157.1594 23.8388 -179.9208 -0.6047 -2.2943 177.0218 -179.606 2.7323 2.9278 -174.7339 -177.3829 -1.3103 3.3049 179.3774 175.9715 0.0526 -6.2276 177.8534 1.6839 -179.2345 177.3093 -3.6091 -0.6978 -179.7624 -176.6753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.22499999999974 AuxInfo=1/0/N:13,14,24,25,26,8,9,15,16,10,11,20,19,17,12,7,21,22,23,18,6,5,4,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(17,18)(24,25)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:52OOOO1NNC3CCC3C3C3CCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s7;s7;s6;s8;s9;s10s12;s11s12;;s4s6s17;s17;s17;s1s20;s2s19;s3s21s22;s1;s2;s3;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s16;s6;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5223346 0.0622980 0.0586651 -14.00524 -9.99209 -9.96665 -9.96021 -9.95947 -9.94800 -9.93909 -9.93618 -9.92957 -9.92926 -9.92923 -9.92627 -9.91047 -9.89901 -9.89592 -9.89589 -9.88937 -9.88425 -9.88336 -9.88211 -9.87780 -0.99430 -0.97894 -0.96790 -0.96418 -0.85399 -0.84763 -0.78491 -0.75882 -0.70281 -0.69763 -0.69747 -0.67941 -0.66848 -0.65868 -0.63973 -0.62423 -0.61866 -0.58256 -0.57375 -0.55138 -0.55111 -0.54865 -0.51711 -0.50168 -0.48927 -0.47805 -0.46935 -0.46517 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22.59774 22.61403 22.63429 22.65556 22.65641 22.68780 22.71340 22.76221 22.81209 22.82191 31.51588 31.58852 41.53935 41.57105 41.57553 41.58506 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 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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 1.0187 3.2901 -2.3267 4.1565 -93.7732 -150.6888 -158.8790 1.4840 -5.1816 -3.8138 40.6738 -16.2418 -24.4320 1.4840 -5.1816 -3.8138 79.3197 -5.6765 -50.7666 44.6552 29.8839 -29.0182 22.1692 13.1054 -20.8960 16.4448 -17438.5876 -2076.6473 -844.3990 -218.0721 -532.1453 -242.1640 -69.8025 -301.0148 -72.3484 -3496.6194 -3553.9631 -482.0234 -145.8732 -67.9129 -56.0569 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22499999999974 AuxInfo=1/0/N:13,14,24,25,26,8,9,15,16,10,11,20,19,17,12,7,21,22,23,18,6,5,4,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(17,18)(24,25)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:52OOOO1NNC3CCC3C3C3CCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s7;s7;s6;s8;s9;s10s12;s11s12;;s4s6s17;s17;s17;s1s20;s2s19;s3s21s22;s1;s2;s3;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s16;s6;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5146593 0.0611513 0.0560795 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= 289 289 290 290 290 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 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= 15657 LenP2D= 47574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 3.35D-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= 287 287 287 287 287 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1186.07118937429 -1186.08649358342 -0.015304209131 -1186.34335284328 -0.256859259857 -1185.36980982890 0.973543014384 -1186.43970824827 -1.069898419371 -1186.52335019144 -0.083641943172 -1186.52863526823 -0.005285076791 -1186.52908988848 -0.000454620246 -1186.52929123620 -0.000201347726 -1186.52930733619 -0.000016099990 -1186.52939263709 -0.000085300896 -1186.52939848837 -0.000005851278 -1186.52939504856 0.000003439805 -1186.52939960681 -0.000004558251 -1186.52939975446 -0.000000147649 -1186.52939975745 -0.000000002985 -1186.52939975754 -0.000000000094 -1186.52939975757 -0.000000000027 -1186.52939976 18 1.181905596196e+03 -7.214240273075e+03 2.622966685436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 939524096 MDV= 939323963 LenX= 939323963 LenY= 939226178 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. 4.00797352e-01 1.29444137e+00 -9.15403453e-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 7 7 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 0.001215584 0.009121585 0.004067694 0.003415205 0.000142488 -0.011443773 0.009733154 -0.003737765 0.002464037 -0.019875896 -0.058302842 0.042494357 -0.007005652 0.011832612 0.014593539 -0.008976666 -0.002563231 0.003032451 -0.016971832 -0.005269392 -0.006714610 0.002798673 0.000266824 -0.003539411 0.001646581 -0.007868593 -0.012802250 -0.004198169 0.004131449 -0.003301157 -0.005960755 -0.001035068 0.001052897 0.019907033 0.003938316 -0.000826066 -0.000523618 -0.005249652 -0.000193789 0.002027628 0.004576054 0.003236044 0.002989537 0.000073861 0.000456141 0.005749083 -0.010753660 0.009983450 -0.016812013 -0.002917060 0.000044116 0.020320862 0.057095810 -0.042629587 0.002823489 -0.002614511 0.000089988 0.001867884 0.000618270 -0.002669726 -0.017666574 -0.006025369 0.002002745 -0.017002631 -0.001158240 -0.001842409 -0.009575744 -0.001428669 0.008426176 -0.000885102 0.009162058 0.011196384 0.004946559 -0.006234732 -0.007666936 0.010832586 -0.002275986 0.003057206 -0.001113738 0.001935026 -0.003412228 0.003987073 0.000307321 -0.002966190 0.004291032 0.001200588 0.001434310 -0.005275345 -0.002079229 0.004392333 0.000145623 0.002408733 -0.001456604 -0.000477127 -0.002512977 0.000647654 -0.003365870 0.002039931 -0.003696946 0.004172578 -0.000676926 0.000548293 -0.004444115 -0.005185406 0.005291854 -0.004017825 -0.003093415 0.004673841 0.004654695 0.000517962 0.000094952 -0.003901526 0.004991738 -0.003623673 0.003837152 0.004131826 -0.002566631 -0.001225630 0.004103594 -0.003114986 0.003468547 -0.001331025 0.001030104 0.000435691 -0.001435529 -0.000974177 -0.000356609 0.002243907 0.001184522 0.006903789 0.004748838 0.000343066 0.004454993 0.001536957 0.001239800 0.006743439 0.004237120 -0.003836710 0.001993171 -0.005138140 0.006524012 0.004401060 0.000904290 0.002881410 0.007713943 -0.004741183 0.002810909 -0.002740198 0.007210745 -0.005694900 -0.000135543 -0.002507911 -0.006083045 0.005031531 0.002658602 -0.008238480 0.058302842 0.010136992 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1186.55658790225 -1186.55663190727 -0.000044005016 -1186.55663001419 0.000001893081 -1186.55663265274 -0.000002638556 -1186.55663266607 -0.000000013327 -1186.55663268006 -0.000000013994 -1186.55663268112 -0.000000001055 -1186.55663268121 -0.000000000094 -1186.55663268123 -0.000000000015 -1186.55663268 9 1.180747728512e+03 -7.156196118237e+03 2.594691120094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 939524096 MDV= 939323963 LenX= 939323963 LenY= 939226178 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.790209 -18.783311 -18.781712 -18.722792 -14.032707 -14.011440 -9.994376 -9.968605 -9.966041 -9.964416 -9.944679 -9.940530 -9.937791 -9.937438 -9.933987 -9.933956 -9.932586 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0.144432 0.145391 0.155482 0.156769 0.158626 0.159119 0.167182 0.168063 0.169427 0.171267 0.176282 0.177882 0.180455 0.183119 0.186504 0.190546 0.195407 0.199282 0.202611 0.203338 0.205368 0.214467 0.223944 0.227853 0.231877 0.237086 0.240939 0.242541 0.250989 0.255447 0.258742 0.261564 0.266501 0.270965 0.280168 0.281141 0.285342 0.288760 0.292343 0.295764 0.304310 0.307020 0.308954 0.313301 0.319106 0.322479 0.327512 0.329956 0.335881 0.343014 0.348847 0.353512 0.358876 0.366083 0.368164 0.376920 0.380374 0.385574 0.393747 0.395554 0.400378 0.408722 0.409853 0.416049 0.428443 0.428728 0.433153 0.437215 0.440010 0.445408 0.446970 0.459855 0.460520 0.469999 0.476520 0.484523 0.493309 0.506068 0.510437 0.520242 0.522915 0.532588 0.534002 0.556839 0.572565 0.583109 0.585598 0.591117 0.610326 0.615468 0.618573 0.643243 0.646123 0.653838 0.667461 0.677644 0.700902 0.734101 0.738059 0.742901 0.753645 0.772353 0.784155 0.802708 0.819893 0.836268 0.845178 0.850393 0.866512 0.873937 0.877558 0.882165 0.889395 0.899765 0.907786 0.918082 0.928084 0.932576 0.939190 0.957333 0.963551 0.968714 0.972460 0.974399 0.999878 1.003131 1.014183 1.024698 1.027318 1.047222 1.060082 1.064433 1.072601 1.085433 1.089196 1.093813 1.104462 1.106536 1.109152 1.119835 1.124728 1.128045 1.136620 1.140311 1.146155 1.155734 1.165559 1.171214 1.177005 1.184157 1.206472 1.208789 1.220889 1.238927 1.256807 1.305756 1.346191 1.390158 1.413714 1.432218 1.458698 1.496702 1.589173 1.707705 1.738862 1.748982 1.771222 22.275150 22.331497 22.512390 22.516556 22.518639 22.526296 22.532681 22.532885 22.578861 22.587654 22.593678 22.615035 22.620954 22.644141 22.646157 22.670466 22.710728 22.749276 22.790074 22.802510 31.516549 31.577411 41.538835 41.556148 41.572226 41.580385 29.117551 29.117324 29.117488 29.117507 22.044465 22.046933 15.956718 15.955666 15.955075 15.955287 15.958487 15.958528 15.957241 15.958441 15.956571 15.959191 15.959194 15.953622 15.953318 15.952806 15.954472 15.954685 15.954337 15.957172 15.954043 15.957152 2.410331 2.536219 2.649281 2.418631 1.797488 2.128028 1.608986 1.569720 1.441740 1.660713 1.724251 1.635939 1.597332 1.608842 1.616169 1.650352 1.658434 1.644273 1.392250 1.618397 1.474878 1.659113 1.649249 1.509191 1.393784 1.355737 1.624721 1.384403 1.629057 1.287736 1.606289 1.479688 1.266639 1.111327 1.207769 1.203740 1.128508 1.397242 1.274759 1.231289 1.203815 1.333370 1.253308 1.351085 1.366111 1.334294 1.305391 1.459190 1.390832 1.315336 1.422022 1.183089 1.597858 1.225569 1.174969 1.928471 1.166550 1.744121 1.413596 1.666528 1.680941 2.122215 1.981113 2.139675 1.176698 1.709482 1.789552 2.002670 2.325719 1.684525 1.785827 1.623177 1.360158 1.792172 2.005261 2.011600 1.921773 1.927195 1.473058 1.193567 1.190977 1.628688 1.511873 0.972120 1.241941 1.343673 1.340784 1.642158 1.329519 1.612306 1.322002 1.409651 1.394439 1.216019 1.208739 1.288827 1.182394 1.176057 1.071668 1.624336 1.213350 1.426483 1.420643 1.503572 1.394413 1.550131 1.104979 1.338832 1.368530 1.535178 2.036815 1.541099 1.492964 1.399669 1.540928 1.417003 1.540951 1.453190 1.334120 1.316490 1.329089 1.195690 2.072149 1.681366 1.389340 1.595729 1.344596 1.569596 1.570368 1.624225 1.434212 1.515999 1.576233 2.016471 1.369222 1.823069 1.855655 1.864571 1.726021 2.063043 1.803408 1.500096 1.628397 1.889639 1.658649 1.726125 1.870791 1.711445 1.790290 1.821171 1.856273 2.013784 2.132737 1.861743 2.342565 1.963122 2.082660 2.038562 1.970390 1.929119 2.315817 1.782515 1.836257 1.992081 2.251032 2.119910 1.791727 1.981162 2.534396 1.867372 2.272961 2.097428 1.718529 2.103189 1.833308 2.165402 1.950156 2.307989 2.288484 2.153252 2.482057 3.116976 2.689652 2.201665 2.683023 2.590885 2.422425 2.222214 1.903873 2.398478 2.380428 2.451318 2.530411 2.477394 2.455581 2.588417 2.460973 2.570696 2.664084 2.606901 2.707267 2.614540 2.797793 2.889516 2.980691 2.848810 2.871118 2.973913 2.675865 2.913819 2.822350 2.617794 2.919723 2.701335 2.855628 2.848185 2.865835 2.871685 2.903818 2.751410 2.768599 2.685643 2.905063 2.709760 2.952089 2.674459 2.722925 2.597576 2.650698 2.679028 2.739109 2.673070 2.779605 2.654202 2.776796 2.714233 2.704986 2.801409 2.694497 2.800959 2.664301 2.676366 2.804360 2.743623 2.911685 2.695131 2.883981 2.735896 2.763828 2.787809 2.810492 3.015753 3.700582 2.806422 3.158800 4.213242 5.357685 5.230181 5.288424 5.449811 57.408565 57.409372 57.398340 57.406796 57.402887 57.393144 57.402618 57.399069 57.408501 57.408424 57.408833 57.395523 57.389701 57.383165 57.390605 57.389563 57.399451 57.399118 57.384139 57.384356 80.072237 80.069590 105.843372 105.840834 105.840364 105.843968 1.180747728512D+03 PT19047.200S Tue Nov 7 21:06:00 2017 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.85939 0.94421 0.88838 1.08242 1.10447 1.26681 0.24409 0.29205 0.43967 1.13228 0.85943 0.93943 0.90453 1.09167 1.19365 1.16540 0.23882 0.36022 0.40288 1.13228 0.85944 0.93541 0.91899 1.04618 1.33986 1.06544 0.27277 0.45843 0.28032 1.13242 0.85926 0.96948 0.84277 1.29986 1.06155 1.05807 0.39924 0.27516 0.31733 1.15924 0.83099 0.81601 0.76778 0.92415 1.03069 1.09793 0.04027 0.21290 0.28314 1.15918 0.83107 0.82448 0.75621 0.96783 1.05594 1.08599 0.15040 0.29552 0.34481 1.17438 0.81406 0.76632 0.30974 0.83454 0.89283 0.85362 -0.11339 -0.05414 0.03205 1.17433 0.81426 0.73318 0.64073 0.89760 0.86368 0.86666 0.16870 0.07242 0.14759 1.17434 0.81426 0.73331 0.63766 0.90271 0.82402 0.89751 0.19343 0.09506 0.14491 1.17428 0.81409 0.74635 0.51267 0.92302 0.88243 0.84766 0.06100 0.17915 0.21610 1.17428 0.81400 0.74485 0.54504 0.93023 0.87729 0.84427 0.05719 0.18339 0.21294 1.17432 0.81410 0.76024 0.30182 0.80121 0.90966 0.88372 -0.11241 -0.08035 0.04000 1.17423 0.81432 0.72832 0.66897 0.92999 0.87273 0.91716 0.24219 0.12386 0.20630 1.17421 0.81437 0.72700 0.66958 0.93301 0.89018 0.90390 0.23678 0.15722 0.17170 1.17431 0.81404 0.74482 0.55788 0.93191 0.87139 0.84066 0.19231 0.17688 0.21109 1.17432 0.81398 0.74823 0.57037 0.93189 0.87366 0.83402 0.04685 0.17308 0.20391 1.17430 0.81384 0.75342 0.41940 0.90769 0.90245 0.81978 -0.07930 -0.17575 0.10638 1.17442 0.81390 0.78582 0.27513 0.91534 0.81957 0.79499 0.10512 0.10740 0.13530 1.17429 0.81396 0.74474 0.57761 0.90017 0.91799 0.83261 0.15678 0.22487 0.23180 1.17428 0.81398 0.74332 0.57425 0.90290 0.90830 0.84251 0.20723 0.17023 0.23295 1.17438 0.81382 0.77196 0.30891 0.94595 0.78777 0.82764 -0.06844 0.03885 0.13919 1.17438 0.81385 0.76952 0.30432 0.90755 0.84229 0.81141 -0.07125 0.01655 0.14442 1.17426 0.81391 0.75336 0.32113 0.76676 0.91325 0.91489 -0.03278 0.15981 0.20190 1.17434 0.81422 0.75374 0.67919 0.71813 0.95240 0.97328 0.06438 0.18064 0.19327 1.17433 0.81427 0.74866 0.69216 0.77576 0.94561 0.92918 0.10572 0.17060 0.18401 1.17435 0.81424 0.74926 0.68661 0.95063 0.96754 0.72694 0.19340 0.19724 0.07645 0.51343 0.26673 0.51470 0.26732 0.51366 0.26508 0.51458 0.27104 0.52072 0.25568 0.52017 0.24463 0.51277 0.26428 0.51299 0.24362 0.51466 0.27662 0.51475 0.26421 0.51207 0.23997 0.51305 0.26913 0.52031 0.25736 0.50327 0.19254 0.49545 0.18996 0.51084 0.21014 0.51209 0.20663 0.51700 0.25703 0.51296 0.23980 0.52040 0.26352 0.51732 0.25249 0.51246 0.22870 0.51676 0.25584 0.51855 0.26134 0.51381 0.22445 0.51707 0.25060 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 N N 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 -0.253772 -0.288297 -0.309109 -0.215133 -0.163092 -0.471423 0.489978 -0.379160 -0.417215 -0.356741 -0.383482 0.507701 -0.678082 -0.677944 -0.515290 -0.370324 0.357788 0.073002 -0.574807 -0.569950 0.259986 0.286963 0.013512 -0.503583 -0.540299 -0.536669 0.219844 0.217979 0.221261 0.214382 0.223607 0.235204 0.222951 0.243386 0.208719 0.221039 0.247959 0.217827 0.222339 0.304188 0.314591 0.279017 0.281277 0.225965 0.247235 0.216073 0.230192 0.258836 0.227393 0.220109 0.261742 0.232327 0.00000 -14.01144 -9.99438 -9.96860 -9.96604 -9.96442 -9.94468 -9.94053 -9.93779 -9.93744 -9.93399 -9.93396 -9.93259 -9.92184 -9.91227 -9.90275 -9.90076 -9.89422 -9.88952 -9.88938 -9.88766 -9.88727 -0.97275 -0.95522 -0.94445 -0.93588 -0.86070 -0.85079 -0.78113 -0.75623 -0.70015 -0.69961 -0.68984 -0.68106 -0.66550 -0.64895 -0.64021 -0.61881 -0.61844 -0.58742 -0.57999 -0.55564 -0.55054 -0.54336 -0.51934 -0.50282 -0.48855 -0.47460 -0.46293 -0.46094 -0.45056 -0.43611 -0.42932 -0.42078 -0.41831 -0.40627 -0.40356 -0.39885 -0.39730 -0.38837 -0.38446 -0.38261 -0.37650 -0.37437 -0.37221 -0.36712 -0.36501 -0.35689 -0.35655 -0.34762 -0.34012 -0.33442 -0.33051 -0.32804 -0.32549 -0.31833 -0.30759 -0.30615 -0.30425 -0.30048 -0.28735 -0.28418 -0.26788 -0.25670 -0.24321 -0.22385 -0.21577 -0.21425 -0.20704 -0.19658 -0.19281 -0.14749 -0.06799 -0.03656 -0.02747 -0.00992 0.01550 0.03156 0.05183 0.05638 0.06188 0.07512 0.08326 0.08984 0.09356 0.09904 0.10856 0.11154 0.11716 0.12034 0.12093 0.12557 0.13095 0.13348 0.13400 0.14443 0.14539 0.15548 0.15677 0.15863 0.15912 0.16718 0.16806 0.16943 0.17127 0.17628 0.17788 0.18045 0.18312 0.18650 0.19055 0.19541 0.19928 0.20261 0.20334 0.20537 0.21447 0.22394 0.22785 0.23188 0.23709 0.24094 0.24254 0.25099 0.25545 0.25874 0.26156 0.26650 0.27097 0.28017 0.28114 0.28534 0.28876 0.29234 0.29576 0.30431 0.30702 0.30895 0.31330 0.31911 0.32248 0.32751 0.32996 0.33588 0.34301 0.34885 0.35351 0.35888 0.36608 0.36816 0.37692 0.38037 0.38557 0.39375 0.39555 0.40038 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13232 0.85942 0.94212 0.90652 1.19564 1.03269 1.19994 0.35257 0.26729 0.40303 1.13234 0.85941 0.94080 0.91796 1.10533 1.18405 1.13527 0.27419 0.37657 0.37856 1.13232 0.85943 0.93750 0.92223 1.02842 1.33312 1.06627 0.26011 0.46135 0.30873 1.13251 0.85921 0.97011 0.86844 1.30591 1.03442 1.03905 0.43950 0.24376 0.38509 1.15908 0.83119 0.80568 0.72393 0.93550 0.97315 1.18654 0.04424 0.12220 0.37970 1.15913 0.83110 0.82183 0.75911 0.97174 1.00725 1.14173 0.15272 0.18998 0.44028 1.17440 0.81411 0.76523 0.31150 0.83120 0.93155 0.80788 -0.10334 -0.17098 0.16690 1.17432 0.81429 0.73320 0.63541 0.90363 0.82844 0.89976 0.17536 0.08925 0.14401 1.17432 0.81429 0.73308 0.63489 0.89961 0.83306 0.89935 0.17362 0.09192 0.14364 1.17430 0.81411 0.74525 0.52563 0.91508 0.90498 0.81747 0.05704 0.13213 0.26650 1.17431 0.81405 0.74410 0.54982 0.91991 0.90419 0.81139 0.05406 0.12235 0.27165 1.17432 0.81414 0.75909 0.30464 0.80022 0.94057 0.84941 -0.11477 -0.20613 0.17194 1.17426 0.81437 0.72657 0.67991 0.92558 0.88898 0.89009 0.23572 0.16396 0.16362 1.17426 0.81437 0.72661 0.67957 0.92422 0.88912 0.89082 0.23373 0.16606 0.16486 1.17434 0.81405 0.74410 0.57432 0.92501 0.90290 0.79821 0.18107 0.13626 0.25712 1.17436 0.81400 0.74968 0.57348 0.92618 0.92586 0.77048 0.05702 0.15819 0.22998 1.17435 0.81387 0.75169 0.47189 0.90090 0.91693 0.78954 -0.07441 -0.33021 0.21893 1.17448 0.81398 0.78407 0.26532 0.89658 0.84084 0.76255 0.10860 0.07655 0.17111 1.17433 0.81394 0.74712 0.60355 0.90184 0.95850 0.76958 0.15052 0.21304 0.22236 1.17432 0.81398 0.74334 0.59102 0.91024 0.92486 0.79996 0.21342 0.09896 0.25334 1.17443 0.81387 0.76525 0.35548 0.94114 0.76891 0.82692 -0.08228 -0.00764 0.20639 1.17442 0.81386 0.76440 0.35240 0.88095 0.83553 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H H H H H H H H H H H H H H H H H H H H H -0.291536 -0.304465 -0.309480 -0.278001 -0.161225 -0.474869 0.471541 -0.397675 -0.397775 -0.352482 -0.365828 0.506561 -0.663050 -0.663623 -0.507375 -0.379229 0.366509 0.105898 -0.554786 -0.523425 0.237526 0.288852 0.040978 -0.523531 -0.526519 -0.524693 0.224877 0.218478 0.220338 0.221290 0.226610 0.226667 0.215012 0.242642 0.212655 0.217520 0.238771 0.211789 0.214143 0.304828 0.314944 0.296099 0.241667 0.228955 0.215454 0.263425 0.227215 0.248029 0.230835 0.231649 0.260209 0.227604 0.00000 -2.18405124e-01 1.21574887e+00 5.26687469e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5551 3.0901 0.0134 3.1396 -90.3041 -153.3622 -155.3031 0.3053 3.1311 -1.8233 42.6857 -20.3724 -22.3133 0.3053 3.1311 -1.8233 6.8565 9.2303 -8.9893 9.0932 -11.3585 0.2812 47.4061 3.9860 12.1913 10.4469 -17672.1458 -2381.4977 -510.4909 -162.5721 -114.5570 -74.5301 -35.5063 -58.0674 -50.3510 -3676.1176 -3578.8051 -483.5157 -146.7154 95.3064 -5.5456 0 -1186.5566327 8.086E-9 2.737E-5 31.7357558,-15.1463598,-16.589396,0.2270183,2.3278786,-1.355547 C01 [X(C20H26N2O4)] -0.2184051 1.2157489 0.0052669 @ -0.000057354 -0.000070644 0.000057667 0.000022116 -0.000054627 0.000015002 -0.000108922 0.000003599 -0.000040552 0.000000772 0.000014450 -0.000019905 -0.000035215 0.000001386 0.000019763 -0.000002616 0.000020408 -0.000011613 0.000024326 0.000002884 -0.000002221 -0.000001351 -0.000010411 -0.000002515 0.000024277 0.000008248 -0.000011636 -0.000029743 -0.000015064 0.000002204 0.000007889 -0.000003088 0.000003347 -0.000007035 -0.000007543 -0.000003221 0.000004599 -0.000000486 0.000003311 -0.000005900 0.000000248 -0.000000863 0.000010273 -0.000005405 -0.000007081 0.000008735 -0.000001450 0.000012162 -0.000032571 0.000013376 -0.000021520 0.000013028 -0.000032425 0.000056396 0.000001772 -0.000001067 0.000023997 0.000009224 0.000006069 -0.000013324 0.000031951 0.000116514 0.000014381 -0.000051959 0.000063220 -0.000020608 0.000124291 -0.000122862 -0.000013901 0.000034209 0.000043346 -0.000044368 -0.000021225 -0.000005182 -0.000013921 0.000072585 -0.000033973 0.000022122 -0.000014845 0.000006157 -0.000002311 -0.000000028 0.000001854 0.000011706 0.000006531 -0.000011821 -0.000006045 0.000008218 0.000001738 -0.000001169 -0.000016187 0.000004971 -0.000016059 0.000004872 -0.000002786 0.000000868 0.000002897 0.000001190 0.000005244 0.000003985 -0.000006808 0.000001404 -0.000000273 -0.000009359 0.000005451 0.000001989 -0.000007472 -0.000001565 -0.000001447 -0.000000542 -0.000002077 -0.000002892 0.000010187 -0.000005230 -0.000001526 0.000002333 -0.000004412 -0.000001963 -0.000003002 -0.000004452 -0.000003675 -0.000004664 -0.000008582 0.000000245 -0.000000850 0.000002154 -0.000003493 -0.000001511 0.000003133 -0.000005449 0.000010043 -0.000023577 0.000007712 -0.000012029 -0.000003279 -0.000017250 0.000029259 0.000055386 0.000003717 0.000014830 0.000015496 0.000007367 0.000021126 0.000011852 -0.000000760 0.000003540 0.000003265 -0.000005192 -0.000004702 -0.000009670 -0.000008146 0.000020572 -0.000027979 -0.000000564 0.000008227 -0.000002654 332.22499999999974 AuxInfo=1/0/N:13,14,24,25,26,8,9,15,16,10,11,20,19,17,12,7,21,22,23,18,6,5,4,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(17,18)(24,25)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:52OOOO1NNC3CCC3C3C3CCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s7;s7;s6;s8;s9;s10s12;s11s12;;s4s6s17;s17;s17;s1s20;s2s19;s3s21s22;s1;s2;s3;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s16;s6;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000202416 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H26N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.22499999999974 0 1 AuxInfo=1/0/N:13,14,24,25,26,8,9,15,16,10,11,20,19,17,12,7,21,22,23,18,6,5,4,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(17,18)(24,25)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:52OOOO1NNC3CCC3C3C3CCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s7;s7;s6;s8;s9;s10s12;s11s12;;s4s6s17;s17;s17;s1s20;s2s19;s3s21s22;s1;s2;s3;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s16;s6;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15146.inp" -scrdir="/scratch/" chk=000202416-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000202416 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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| 0.000146 0.000038 0.056531 0.019379 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.443503e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2194.2006897320 312 728 312 96 96 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 C20H26N2O4 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 0 332.22499999999974 AuxInfo=1/0/N:13,14,24,25,26,8,9,15,16,10,11,20,19,17,12,7,21,22,23,18,6,5,4,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(17,18)(24,25)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:52OOOO1NNC3CCC3C3C3CCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s7;s7;s6;s8;s9;s10s12;s11s12;;s4s6s17;s17;s17;s1s20;s2s19;s3s21s22;s1;s2;s3;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s16;s6;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5146594 0.0611513 0.0560795 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= 15657 LenP2D= 47574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 3.35D-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= 287 287 287 288 288 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1186.11256129069 -1186.23248742499 -0.119926134301 -1186.25486793156 -0.022380506570 -1185.91020041285 0.344667518714 -1186.52752475510 -0.617324342255 -1186.54499293271 -0.017468177602 -1186.55599047087 -0.010997538168 -1186.55662710045 -0.000636629572 -1186.55669410990 -0.000067009454 -1186.55671486055 -0.000020750645 -1186.55661411779 0.000100742756 -1186.55661975017 -0.000005632384 -1186.55661665647 0.000003093704 -1186.55662236616 -0.000005709695 -1186.55662259470 -0.000000228538 -1186.55662260726 -0.000000012552 -1186.55662260782 -0.000000000564 -1186.55662260786 -0.000000000037 -1186.55662260783 0.000000000021 -1186.55662261 19 1.180747794850e+03 -7.156196454767e+03 2.594691347577e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314950 IEndB= 314950 NGot= 939524096 MDV= 939323443 LenX= 939323443 LenY= 939225658 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= 939523260 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= 590000000 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= 2.07D-14 1.00D-09 XBig12= 1.27D+03 2.56D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 2.74D+02 3.83D+00. 156 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 8.30D-01 6.18D-02. 156 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 3.90D-04 1.36D-03. 97 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 5.35D-08 1.55D-05. 11 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 5.26D-12 2.27D-07. 2 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 2.39D-15 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 734 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 498.378 8.921 252.571 -2.551 10.482 145.762 770.143 31.432 515.534 -2.320 44.599 239.112 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6885.400S Tue Nov 7 21:34:57 2017 -18.79022 -18.78331 -18.78171 -18.72279 -14.03270 -14.01142 -9.99437 -9.96860 -9.96604 -9.96441 -9.94468 -9.94053 -9.93779 -9.93744 -9.93399 -9.93396 -9.93259 -9.92184 -9.91227 -9.90274 -9.90076 -9.89422 -9.88952 -9.88939 -9.88766 -9.88727 -0.97275 -0.95522 -0.94445 -0.93588 -0.86069 -0.85079 -0.78113 -0.75623 -0.70015 -0.69961 -0.68984 -0.68106 -0.66550 -0.64895 -0.64021 -0.61881 -0.61844 -0.58742 -0.57999 -0.55564 -0.55054 -0.54336 -0.51934 -0.50282 -0.48854 -0.47459 -0.46293 -0.46094 -0.45056 -0.43610 -0.42932 -0.42078 -0.41831 -0.40627 -0.40355 -0.39885 -0.39730 -0.38837 -0.38446 -0.38261 -0.37650 -0.37437 -0.37221 -0.36712 -0.36501 -0.35689 -0.35655 -0.34762 -0.34012 -0.33442 -0.33052 -0.32804 -0.32549 -0.31833 -0.30759 -0.30615 -0.30425 -0.30048 -0.28735 -0.28418 -0.26788 -0.25671 -0.24321 -0.22385 -0.21576 -0.21425 -0.20704 -0.19658 -0.19280 -0.14749 -0.06799 -0.03656 -0.02747 -0.00992 0.01550 0.03155 0.05183 0.05638 0.06188 0.07512 0.08325 0.08984 0.09355 0.09905 0.10856 0.11154 0.11715 0.12034 0.12092 0.12557 0.13095 0.13348 0.13400 0.14443 0.14539 0.15548 0.15675 0.15863 0.15912 0.16718 0.16807 0.16943 0.17127 0.17628 0.17788 0.18045 0.18311 0.18650 0.19054 0.19541 0.19928 0.20261 0.20333 0.20536 0.21446 0.22392 0.22785 0.23187 0.23709 0.24094 0.24254 0.25100 0.25545 0.25875 0.26157 0.26649 0.27097 0.28016 0.28114 0.28534 0.28876 0.29234 0.29577 0.30431 0.30703 0.30895 0.31330 0.31911 0.32248 0.32751 0.32996 0.33589 0.34302 0.34884 0.35351 0.35888 0.36608 0.36817 0.37691 0.38039 0.38558 0.39374 0.39556 0.40037 0.40872 0.40985 0.41605 0.42842 0.42871 0.43314 0.43721 0.44000 0.44540 0.44698 0.45984 0.46053 0.46999 0.47650 0.48452 0.49332 0.50607 0.51044 0.52024 0.52292 0.53259 0.53401 0.55683 0.57256 0.58311 0.58561 0.59112 0.61033 0.61549 0.61859 0.64325 0.64612 0.65383 0.66746 0.67762 0.70090 0.73415 0.73805 0.74290 0.75365 0.77233 0.78415 0.80270 0.81990 0.83628 0.84518 0.85040 0.86651 0.87393 0.87756 0.88216 0.88940 0.89977 0.90779 0.91808 0.92808 0.93258 0.93919 0.95733 0.96355 0.96872 0.97246 0.97440 0.99989 1.00313 1.01418 1.02470 1.02732 1.04721 1.06008 1.06442 1.07260 1.08543 1.08920 1.09382 1.10446 1.10652 1.10915 1.11984 1.12474 1.12805 1.13662 1.14031 1.14616 1.15574 1.16554 1.17121 1.17700 1.18416 1.20647 1.20878 1.22089 1.23893 1.25681 1.30576 1.34621 1.39017 1.41371 1.43222 1.45870 1.49671 1.58918 1.70770 1.73886 1.74899 1.77122 22.27515 22.33150 22.51239 22.51656 22.51864 22.52629 22.53268 22.53288 22.57886 22.58766 22.59368 22.61504 22.62095 22.64414 22.64616 22.67047 22.71073 22.74928 22.79008 22.80251 31.51655 31.57743 41.53883 41.55614 41.57223 41.58039 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 N N 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 -0.291525 -0.304489 -0.309436 -0.278036 -0.161137 -0.474893 0.471549 -0.397764 -0.397910 -0.352501 -0.365823 0.506562 -0.663050 -0.663617 -0.507317 -0.379312 0.366482 0.105979 -0.554886 -0.523449 0.237659 0.288979 0.040821 -0.523652 -0.526532 -0.524648 0.224910 0.218500 0.220366 0.221335 0.226607 0.226654 0.215014 0.242648 0.212658 0.217522 0.238782 0.211794 0.214136 0.304826 0.314956 0.296133 0.241674 0.228976 0.215477 0.263471 0.227218 0.248030 0.230840 0.231632 0.260192 0.227596 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 N N C C C C C C C C C C C C C C C C C C C C -0.291525 -0.304489 -0.309436 -0.278036 -0.161137 -0.159937 0.471549 0.045647 0.043792 -0.125894 -0.139170 0.506562 0.007270 0.004481 -0.293181 -0.074486 0.366482 0.105979 -0.258754 -0.281775 0.237659 0.288979 0.040821 0.184272 0.179555 0.194772 0.00000 2.02137141e-01 1.21734329e+00 5.44290468e-02 4.98377637e+02 8.92059284e+00 2.52571147e+02 -2.55118876e+00 1.04818198e+01 1.45761606e+02 -1.9927 -0.0004 0.0003 0.0011 1.9676 9.7543 17.1351 18.9363 35.0096 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 17.0379 18.8363 34.9421 49.0967 54.6388 68.4322 75.8360 83.8314 84.5057 91.3603 98.0311 108.8902 119.5453 145.3570 153.1570 161.4291 162.4759 169.2251 191.1580 204.7824 210.9551 218.8817 227.5881 250.2368 272.2922 283.2598 305.3338 322.8908 335.8076 353.7249 369.2744 379.2047 396.7580 418.7416 424.5541 434.4345 487.7910 511.8891 520.9740 528.9601 540.9942 570.9263 614.7358 626.8263 631.1568 645.8810 661.1495 695.3796 722.0225 731.9359 769.6337 776.4484 784.8254 790.8167 797.5988 827.4532 840.7440 864.3675 876.7400 890.2603 900.2245 919.2606 922.9785 923.6672 940.8796 977.1327 988.4857 996.3310 1014.1570 1036.4620 1072.7298 1077.4593 1078.7828 1095.1226 1111.8557 1114.7722 1116.0083 1135.0672 1146.2214 1152.0560 1158.7828 1159.5035 1166.1037 1196.7145 1203.1937 1206.3958 1221.5929 1261.7071 1269.6063 1290.2828 1299.2176 1323.4375 1340.6617 1351.1946 1358.2855 1368.6248 1385.4641 1387.4830 1391.1337 1399.5899 1417.2260 1432.6681 1435.5399 1437.4833 1453.2355 1458.8652 1459.5105 1463.7002 1466.9600 1468.0957 1476.2312 1477.6710 1482.9981 1485.2024 1487.0958 1491.4591 1501.9387 1504.3187 1523.5547 1557.2409 1577.9961 1594.6636 1602.1270 1638.8625 2973.7920 2977.1351 2980.6994 2981.3175 2982.0885 2982.2358 2988.4433 3031.2891 3037.8885 3070.9271 3077.1805 3077.3722 3082.1852 3085.5005 3091.1164 3092.9805 3103.5069 3122.1480 3124.3849 3128.6737 3142.1843 3156.9575 3164.3194 3176.3560 3190.9842 3530.7203 3.7911 4.7324 4.5739 4.2775 3.4617 3.9841 2.8104 3.5559 3.4324 3.2735 2.7575 3.3134 2.6364 3.0523 1.7857 1.4945 1.8451 1.1310 3.4840 3.1646 1.8904 1.0291 2.1536 4.5733 3.3753 5.0394 3.1355 4.3133 3.9900 4.9735 5.3977 5.4388 3.7465 3.8893 3.6389 4.4566 4.1965 2.6309 4.9193 3.9543 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