Gaussian 09 GINC-KIMIK2080 CBGUSER 000283445 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 313.2045609999998 0 1 AuxInfo=1/0/N:6,18,23,24,16,17,19,21,20,22,10,11,12,14,13,15,4,7,8,9,5,3,2,1/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,23.1,24.4/rA:44P4O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3s4;s4;s5;s1;s1;s7;s7;s8;s9;s8;s9;s10;s11;s16s17;s12;s13;s14;s15;s19s21;s20s22;s4;s5;s6;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15641.inp" -scrdir="/scratch/" chk=000283445.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 000283445 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 31 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 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 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 2 3 8 9 4 5 5 6 25 7 26 27 28 29 10 11 12 14 13 15 16 30 17 31 19 32 20 33 21 34 22 35 18 36 18 37 38 23 39 24 40 23 41 24 42 43 44 1.5054 1.7682 1.8451 1.8451 1.4997 1.4995 1.5313 1.5044 1.1059 1.4916 1.1098 1.1014 1.0976 1.0971 1.4018 1.4035 1.3936 1.3938 1.3941 1.3935 1.3976 1.0902 1.397 1.088 1.4001 1.0926 1.4008 1.0958 1.401 1.0963 1.4003 1.0932 1.3985 1.0885 1.399 1.0885 1.0878 1.3997 1.0878 1.3985 1.0882 1.3983 1.0883 1.3994 1.0879 1.0896 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 8 1 1 3 3 5 5 6 3 3 4 4 7 4 4 4 27 27 28 5 5 10 1 1 12 1 1 13 7 7 16 7 7 17 8 8 19 9 9 20 8 8 21 9 9 22 10 10 18 11 11 18 16 16 17 12 12 23 13 13 24 14 14 23 15 15 24 19 19 21 20 20 22 1 1 1 1 1 1 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 3 8 9 8 9 9 4 5 6 25 6 25 25 7 26 7 26 26 27 28 29 28 29 29 10 11 11 12 14 14 13 15 15 16 30 30 17 31 31 19 32 32 20 33 33 21 34 34 22 35 35 18 36 36 18 37 37 17 38 38 23 39 39 24 40 40 23 41 41 24 42 42 21 43 43 22 44 44 114.7515 114.1736 114.3349 102.9708 103.4433 105.8773 119.9132 118.5229 115.7129 120.1544 121.6795 117.4644 112.7686 116.8588 120.1659 122.3001 117.9154 111.409 111.8789 111.0792 110.9624 107.0521 107.3335 108.3429 120.864 119.0697 120.0401 121.2712 117.1565 121.5707 117.123 121.3383 121.5379 119.8037 119.7631 120.4326 119.8109 120.0313 120.1578 119.0835 121.6619 119.2534 119.1296 121.4891 119.3794 119.1083 121.4246 119.4663 119.0903 121.6732 119.2327 120.2331 119.8038 119.9631 120.2038 119.8407 119.9555 119.9084 120.0606 120.0309 119.9785 120.0425 119.979 119.9383 119.9569 120.1047 119.9374 119.9498 120.1127 119.9936 120.0159 119.9905 120.3197 119.8126 119.8677 120.306 119.8644 119.8294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D110 D111 D112 D113 2 2 8 8 9 9 2 2 3 3 9 9 2 2 3 3 8 8 1 1 1 1 6 6 25 25 3 3 3 5 5 5 25 25 25 3 3 4 4 26 26 5 5 11 11 5 5 10 10 1 1 14 14 1 1 12 12 1 1 15 15 1 1 13 13 7 7 30 30 7 7 31 31 8 8 32 32 9 9 33 33 8 8 34 34 9 9 35 35 10 10 36 36 11 11 37 37 12 12 39 39 13 13 40 40 14 14 41 41 15 15 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 4 5 4 5 4 5 12 14 12 14 12 14 13 15 13 15 13 15 6 25 7 26 7 26 7 26 27 28 29 27 28 29 27 28 29 10 11 10 11 10 11 16 30 16 30 17 31 17 31 19 32 19 32 21 34 21 34 20 33 20 33 22 35 22 35 18 36 18 36 18 37 18 37 23 39 23 39 24 40 24 40 23 41 23 41 24 42 24 42 17 38 17 38 16 38 16 38 21 43 21 43 22 44 22 44 19 43 19 43 20 44 20 44 -39.7009 31.8912 -164.3763 -92.7842 85.5208 157.1129 -169.5691 9.9753 -44.5163 135.0281 63.7567 -116.6988 -19.1891 160.4994 -144.6789 35.0096 107.3872 -72.9243 -138.6353 2.3078 136.1795 -3.9589 1.1686 146.6204 -145.2706 0.1813 -33.1748 86.3927 -153.0201 35.1826 154.7501 -84.6627 -176.9562 -57.3886 63.1985 -41.0143 140.8441 -110.1062 71.7522 102.4585 -75.6832 -178.0744 2.1978 0.0494 -179.6784 178.1261 -1.9411 -0.0313 179.9016 179.9325 0.3299 0.4083 -179.1944 179.9308 -0.3929 -0.5262 179.1501 -179.5576 0.9438 0.7546 -178.744 179.6712 -1.0528 -0.6541 178.6219 -0.0158 179.9289 179.7101 -0.3452 -0.0205 -179.9699 -179.9533 0.0974 -0.0329 179.9627 179.5794 -0.425 -0.3093 179.8329 179.2 -0.6578 0.2685 -179.8799 -179.4142 0.4374 0.1089 -179.9673 -179.1851 0.7387 -0.0358 179.9206 -179.9804 -0.024 0.054 -179.9024 -179.9967 0.0469 -0.215 179.8939 179.7894 -0.1018 -0.2202 179.9398 179.6374 -0.2026 0.0958 179.9869 -179.7556 0.1355 0.3217 -179.8382 -179.6021 0.238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 264 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 44 44 44 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= 17766 NPrTT= 89816 LenC2= 15583 LenP2D= 48056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 8.56D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00372 0.00502 0.00679 0.00788 0.01529 0.01552 0.01673 0.01952 0.02049 0.02074 0.02090 0.02090 0.02091 0.02093 0.02096 0.02097 0.02101 0.02103 0.02105 0.02106 0.02107 0.02109 0.02110 0.02114 0.02122 0.02123 0.02137 0.02147 0.02149 0.02175 0.02200 0.02243 0.02806 0.03332 0.04210 0.05480 0.05744 0.05901 0.07540 0.07799 0.08670 0.11070 0.12504 0.13987 0.15604 0.15745 0.15951 0.15996 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16012 0.16017 0.16062 0.16189 0.16401 0.17045 0.17775 0.18561 0.19741 0.21984 0.22000 0.22001 0.22002 0.22011 0.22053 0.22800 0.23004 0.23478 0.23567 0.23798 0.24601 0.25030 0.25111 0.26354 0.27042 0.28266 0.30743 0.32066 0.32693 0.33055 0.33631 0.33846 0.33997 0.34096 0.34147 0.34203 0.34457 0.34523 0.34854 0.34877 0.34933 0.34985 0.35000 0.35018 0.35035 0.35057 0.35063 0.35071 0.35347 0.41634 0.41638 0.41696 0.41762 0.42116 0.42150 0.45338 0.45515 0.45565 0.45736 0.45755 0.45824 0.45932 0.46142 0.46272 0.46518 0.46557 0.50068 0.55310 RFO step: Lambda=-1.50443692D-07. 1 2 3 0.00184927 0.00000143 0.00000000 0.00000089 0.00000059 0.00000059 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 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 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 D110 D111 D112 D113 3.05634 3.40710 3.52035 3.52128 2.86629 2.86539 2.90728 2.86075 2.08163 2.82888 2.08119 2.08282 2.08836 2.08937 2.67976 2.68228 2.67252 2.67255 2.67262 2.67318 2.66849 2.07006 2.66807 2.07335 2.66978 2.06947 2.67016 2.07130 2.66997 2.07146 2.67054 2.06969 2.67292 2.07135 2.67329 2.07095 2.07077 2.67373 2.07010 2.67333 2.07014 2.67307 2.07016 2.67397 2.07034 2.07095 2.07098 2.05141 1.95321 1.95313 1.78626 1.77005 1.93622 2.04542 2.04703 2.05466 2.00230 2.16766 1.97603 2.01811 2.06349 2.02055 2.16706 1.97652 2.00343 1.94821 1.92474 1.92025 1.89336 1.88815 1.88763 2.12953 2.07766 2.07595 2.13553 2.03972 2.10793 2.04413 2.13120 2.10784 2.10264 2.06696 2.11337 2.10495 2.08633 2.09191 2.08416 2.09947 2.09928 2.08595 2.07808 2.11901 2.08587 2.07767 2.11953 2.08416 2.09601 2.10266 2.09939 2.09110 2.09269 2.09662 2.09160 2.09495 2.08679 2.09914 2.09723 2.09682 2.09100 2.09535 2.09528 2.09205 2.09586 2.09515 2.09203 2.09600 2.09665 2.09160 2.09494 2.09638 2.09306 2.09372 2.09642 2.09349 2.09326 -0.54320 0.67103 -2.69027 -1.47605 1.59155 2.80578 -2.88603 0.25449 -0.67405 2.46647 1.20216 -1.94051 -0.29447 2.84322 -2.49579 0.64190 1.90057 -1.24493 -2.39087 0.07446 2.39756 -0.08010 0.01188 2.58550 -2.59529 -0.02166 -0.76245 1.34354 -2.85885 0.46569 2.57169 -1.63071 3.06140 -1.11579 0.96500 0.13405 -3.01799 -1.09928 2.03187 2.61800 -0.53404 3.12440 -0.03945 -0.00676 3.11257 -3.12190 0.02186 0.00957 -3.12985 -3.13496 0.03176 0.00775 -3.10872 3.13358 -0.02415 -0.00907 3.11639 -3.13494 0.02440 0.01050 -3.11335 3.13657 -0.03357 -0.00906 3.10399 -0.00121 3.13600 -3.11994 0.01727 -0.00441 -3.14056 3.13501 -0.00114 0.00087 -3.13470 3.11734 -0.01823 -0.00231 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0.00003 0.00009 -0.00012 0.00003 -0.00001 -0.00002 0.00004 -0.00001 -0.00004 0.00003 0.00008 -0.00012 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00123 0.00127 0.00135 0.00138 0.00128 0.00131 0.00032 0.00041 0.00014 0.00022 0.00029 0.00037 0.00012 0.00012 0.00016 0.00016 0.00017 0.00017 -0.00016 -0.00041 -0.00024 -0.00031 -0.00002 -0.00022 -0.00039 -0.00059 0.00015 0.00011 0.00012 0.00005 0.00001 0.00003 0.00046 0.00043 0.00044 -0.00040 -0.00026 -0.00037 -0.00023 -0.00019 -0.00005 -0.00002 -0.00008 -0.00016 -0.00022 -0.00002 -0.00003 0.00011 0.00010 0.00004 0.00020 -0.00005 0.00012 0.00001 -0.00007 0.00009 0.00001 0.00005 -0.00007 0.00005 -0.00007 -0.00003 -0.00017 -0.00003 -0.00017 0.00013 0.00002 0.00019 0.00008 -0.00003 -0.00010 -0.00002 -0.00008 0.00000 0.00005 -0.00016 -0.00011 -0.00005 -0.00005 0.00007 0.00007 -0.00009 -0.00001 0.00000 0.00007 0.00001 -0.00005 0.00014 0.00008 -0.00004 0.00000 0.00007 0.00011 -0.00001 -0.00005 0.00006 0.00002 0.00001 0.00002 -0.00005 -0.00004 0.00003 0.00005 0.00003 0.00005 0.00004 0.00003 -0.00003 -0.00004 -0.00001 -0.00003 0.00005 0.00003 -0.00029 -0.00016 -0.00006 -0.00017 0.00009 -0.00009 0.00006 -0.00007 -0.00006 0.00017 -0.00002 0.00000 0.00002 0.00001 0.00004 -0.00003 -0.00006 -0.00003 0.00003 -0.00010 0.00000 -0.00001 0.00001 0.00000 0.00005 0.00002 0.00000 0.00000 0.00003 -0.00001 0.00004 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00055 -0.00012 -0.00003 0.00009 0.00031 0.00037 -0.00013 -0.00044 -0.00036 -0.00017 -0.00032 0.00019 0.00039 -0.00010 0.00039 -0.00013 0.00022 -0.00022 -0.00004 0.00009 0.00020 -0.00017 -0.00007 -0.00001 -0.00003 0.00005 -0.00002 -0.00003 -0.00001 0.00004 -0.00022 0.00026 -0.00004 -0.00002 0.00002 0.00000 0.00004 -0.00006 0.00002 0.00001 0.00034 -0.00035 0.00002 0.00002 -0.00004 -0.00003 -0.00005 0.00008 0.00006 0.00024 -0.00030 0.00003 -0.00001 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00005 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00180 0.00162 0.00221 0.00204 0.00169 0.00151 -0.00106 -0.00120 -0.00174 -0.00188 -0.00121 -0.00135 0.00047 0.00023 0.00095 0.00071 0.00057 0.00033 -0.00073 -0.00076 0.00007 0.00005 0.00032 -0.00001 -0.00036 -0.00068 0.00038 0.00019 0.00036 0.00000 -0.00019 -0.00002 0.00063 0.00044 0.00061 -0.00072 -0.00070 -0.00067 -0.00066 -0.00047 -0.00045 -0.00007 -0.00018 -0.00009 -0.00020 0.00000 0.00003 0.00002 0.00005 -0.00031 -0.00027 -0.00017 -0.00012 0.00038 0.00066 0.00024 0.00052 -0.00027 -0.00040 -0.00003 -0.00017 0.00025 0.00007 0.00000 -0.00018 0.00010 0.00016 0.00021 0.00027 0.00004 0.00002 0.00001 -0.00001 -0.00003 -0.00002 -0.00007 -0.00006 0.00001 0.00002 0.00015 0.00016 -0.00011 -0.00008 -0.00040 -0.00037 0.00005 0.00000 0.00022 0.00017 -0.00004 0.00002 -0.00010 -0.00004 -0.00003 -0.00009 -0.00001 -0.00007 0.00016 0.00017 0.00015 0.00016 0.00004 0.00009 0.00003 0.00008 -0.00008 -0.00009 -0.00012 -0.00013 -0.00007 -0.00012 -0.00002 -0.00007 3.05606 3.40694 3.52029 3.52111 2.86638 2.86529 2.90734 2.86068 2.08157 2.82905 2.08116 2.08282 2.08838 2.08938 2.67980 2.68224 2.67246 2.67252 2.67265 2.67308 2.66849 2.07004 2.66808 2.07335 2.66983 2.06949 2.67016 2.07129 2.67000 2.07145 2.67058 2.06969 2.67292 2.07136 2.67326 2.07095 2.07077 2.67374 2.07009 2.67333 2.07014 2.67305 2.07016 2.67397 2.07033 2.07096 2.07098 2.05086 1.95308 1.95310 1.78635 1.77037 1.93658 2.04529 2.04658 2.05430 2.00213 2.16734 1.97623 2.01850 2.06340 2.02094 2.16693 1.97674 2.00321 1.94817 1.92483 1.92045 1.89319 1.88808 1.88762 2.12950 2.07772 2.07592 2.13551 2.03970 2.10797 2.04392 2.13146 2.10780 2.10262 2.06698 2.11337 2.10499 2.08627 2.09193 2.08417 2.09981 2.09893 2.08597 2.07810 2.11898 2.08584 2.07762 2.11961 2.08422 2.09624 2.10236 2.09941 2.09109 2.09267 2.09660 2.09163 2.09494 2.08678 2.09914 2.09725 2.09677 2.09105 2.09534 2.09528 2.09204 2.09586 2.09516 2.09204 2.09598 2.09663 2.09161 2.09494 2.09640 2.09306 2.09370 2.09641 2.09349 2.09327 -0.54140 0.67265 -2.68806 -1.47401 1.59324 2.80729 -2.88709 0.25329 -0.67578 2.46459 1.20095 -1.94186 -0.29400 2.84345 -2.49484 0.64261 1.90114 -1.24459 -2.39160 0.07370 2.39763 -0.08006 0.01220 2.58549 -2.59564 -0.02235 -0.76208 1.34373 -2.85850 0.46569 2.57150 -1.63073 3.06202 -1.11535 0.96560 0.13333 -3.01869 -1.09995 2.03121 2.61753 -0.53449 3.12433 -0.03963 -0.00685 3.11238 -3.12190 0.02189 0.00959 -3.12980 -3.13528 0.03149 0.00758 -3.10884 3.13396 -0.02348 -0.00883 3.11691 -3.13520 0.02399 0.01047 -3.11352 3.13682 -0.03350 -0.00906 3.10380 -0.00110 3.13617 -3.11973 0.01754 -0.00437 -3.14054 3.13502 -0.00115 0.00084 -3.13472 3.11727 -0.01829 -0.00230 -3.14090 3.12126 -0.01733 0.00165 3.14022 -3.12370 0.01487 -0.00050 3.13813 -3.11327 0.02536 0.00642 3.14050 -3.13085 0.00323 -0.00369 -3.13778 3.13247 -0.00162 -0.00794 3.14067 3.12761 -0.00697 -0.00716 3.14076 3.13143 -0.00384 0.00667 3.14125 -3.13189 0.00269 0.00857 -3.13934 -3.13005 0.00522 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000017 0.008687 0.001849 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.725788e-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 1 1 1 1 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 2 3 8 9 4 5 5 6 25 7 26 27 28 29 10 11 12 14 13 15 16 30 17 31 19 32 20 33 21 34 22 35 18 36 18 37 38 23 39 24 40 23 41 24 42 43 44 1.6173 1.803 1.8629 1.8634 1.5168 1.5163 1.5385 1.5138 1.1016 1.497 1.1013 1.1022 1.1051 1.1056 1.4181 1.4194 1.4142 1.4143 1.4143 1.4146 1.4121 1.0954 1.4119 1.0972 1.4128 1.0951 1.413 1.0961 1.4129 1.0962 1.4132 1.0952 1.4144 1.0961 1.4146 1.0959 1.0958 1.4149 1.0955 1.4147 1.0955 1.4145 1.0955 1.415 1.0956 1.0959 1.0959 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 8 1 1 3 3 5 5 6 3 3 4 4 7 4 4 4 27 27 28 5 5 10 1 1 12 1 1 13 7 7 16 7 7 17 8 8 19 9 9 20 8 8 21 9 9 22 10 10 18 11 11 18 16 16 17 12 12 23 13 13 24 14 14 23 15 15 24 19 19 21 20 20 22 1 1 1 1 1 1 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 3 8 9 8 9 9 4 5 6 25 6 25 25 7 26 7 26 26 27 28 29 28 29 29 10 11 11 12 14 14 13 15 15 16 30 30 17 31 31 19 32 32 20 33 33 21 34 34 22 35 35 18 36 36 18 37 37 17 38 38 23 39 39 24 40 40 23 41 41 24 42 42 21 43 43 22 44 44 117.5373 111.9105 111.9061 102.3452 101.4165 110.9371 117.1941 117.286 117.7232 114.7234 124.1979 113.2185 115.6289 118.2294 115.769 124.1635 113.2463 114.788 111.6243 110.2797 110.0222 108.4815 108.1833 108.1534 122.0129 119.0414 118.9431 122.3571 116.8671 120.7757 117.1202 122.109 120.7705 120.4721 118.428 121.0873 120.6047 119.5377 119.8575 119.4136 120.2908 120.2798 119.5161 119.0654 121.4105 119.5118 119.0416 121.4399 119.4136 120.0923 120.4736 120.2861 119.811 119.9024 120.1274 119.8399 120.032 119.564 120.272 120.1625 120.1389 119.8053 120.0549 120.0505 119.8654 120.0839 120.0432 119.8647 120.0919 120.1292 119.8396 120.031 120.1136 119.9237 119.9615 120.1161 119.9481 119.9348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D109 D110 D111 D112 2 2 8 8 9 9 2 2 3 3 9 9 2 2 3 3 8 8 1 1 1 1 6 6 25 25 3 3 3 5 5 5 25 25 25 3 3 4 4 26 26 5 5 11 11 5 5 10 10 1 1 14 14 1 1 12 12 1 1 15 15 1 1 13 13 7 7 30 30 7 7 31 31 8 8 32 32 9 9 33 33 8 8 34 34 9 9 35 35 10 10 36 36 11 11 37 37 12 12 39 39 13 13 40 40 14 14 41 41 15 15 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 4 5 4 5 4 5 12 14 12 14 12 14 13 15 13 15 13 15 6 25 7 26 7 26 7 26 27 28 29 27 28 29 27 28 29 10 11 10 11 10 11 16 30 16 30 17 31 17 31 19 32 19 32 21 34 21 34 20 33 20 33 22 35 22 35 18 36 18 36 18 37 18 37 23 39 23 39 24 40 24 40 23 41 23 41 24 42 24 42 17 38 17 38 16 38 16 38 21 43 21 43 22 44 22 44 19 43 19 43 20 44 20 -31.123 38.4472 -154.1414 -84.5712 91.1893 160.7595 -165.3573 14.5811 -38.6202 141.3182 68.8786 -111.183 -16.872 162.9045 -142.9982 36.7783 108.8945 -71.329 -136.9869 4.2663 137.3701 -4.5896 0.6805 148.1384 -148.699 -1.2412 -43.6854 76.9793 -163.8003 26.682 147.3467 -93.4328 175.4051 -63.9302 55.2902 7.6803 -172.918 -62.9841 116.4176 150.0002 -30.5981 179.0149 -2.2605 -0.3873 178.3373 -178.8719 1.2523 0.5483 -179.3274 -179.62 1.8197 0.4439 -178.1163 179.5408 -1.3835 -0.5198 178.5559 -179.6187 1.3979 0.6016 -178.3818 179.7122 -1.9233 -0.5193 177.8452 -0.0691 179.6798 -178.7594 0.9895 -0.2526 -179.9408 179.6227 -0.0655 0.0498 -179.6051 178.6102 -1.0447 -0.1325 -179.9611 178.8264 -1.0022 0.1014 179.926 -178.9515 0.8732 -0.0316 179.8016 -178.3897 1.4435 0.3699 179.9364 -179.3788 0.1877 -0.2097 -179.7766 179.4779 -0.089 -0.4636 179.9374 179.1905 -0.4085 -0.4124 179.9473 179.4158 -0.2245 0.3872 179.9859 -179.4371 0.1617 0.4953 -179.8644 -179.3376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 313.2045609999998 AuxInfo=1/0/N:6,18,23,24,16,17,19,21,20,22,10,11,12,14,13,15,4,7,8,9,5,3,2,1/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,23.1,24.4/rA:44P4O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3s4;s4;s5;s1;s1;s7;s7;s8;s9;s8;s9;s10;s11;s16s17;s12;s13;s14;s15;s19s21;s20s22;s4;s5;s6;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.505361 0.000000 1.768171 2.760687 0.000000 2.831980 3.274651 1.499662 0.000000 2.811988 3.200980 1.499549 1.531333 0.000000 4.063309 4.709249 2.543620 1.504432 2.651046 0.000000 4.034133 4.593784 2.548433 2.647799 1.491581 3.118612 0.000000 1.845099 2.818744 2.827607 4.243842 3.687742 5.345134 4.432341 0.000000 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6.637226 8.931532 7.501803 7.720738 2.421564 0.000000 6.645959 7.310218 5.166214 5.284263 4.289628 5.207415 2.798571 6.573293 7.886355 2.424373 2.423881 6.220523 9.177643 7.321103 7.768109 1.398522 1.398951 0.000000 4.127461 5.221697 4.529086 6.020698 5.296239 6.785146 5.434405 2.408149 4.760752 4.535949 6.791462 1.400114 5.750595 2.804114 4.802936 5.309621 7.324738 6.687392 0.000000 4.089332 4.524372 5.165065 5.641873 6.483312 6.218281 7.711975 5.037933 2.409772 7.999743 8.815501 5.555603 1.400839 5.726567 2.805158 9.310569 10.017329 10.241271 6.628184 0.000000 4.089529 4.504723 5.106367 6.474730 5.607268 7.637491 6.086722 2.409428 5.108445 5.546851 7.393636 2.805206 5.689078 1.400992 5.759979 6.486243 8.117015 7.721747 2.427052 6.771205 0.000000 4.128236 5.212944 4.499710 5.103915 5.968872 5.221337 6.850058 4.821473 2.408371 6.908625 7.950981 4.745725 2.803790 5.938068 1.400291 8.048753 8.955984 9.002063 5.827735 2.426798 6.831257 0.000000 4.621262 5.389334 5.328065 6.790897 5.927300 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8.711624 7.013376 3.435850 6.082672 7.421509 7.554288 3.929415 6.513906 2.176648 6.875420 8.291722 8.413712 8.759742 3.444535 7.623551 1.095483 7.934505 2.180565 8.266374 7.435240 5.972523 8.814936 9.069138 9.490701 7.268973 7.532485 5.024244 6.225962 2.530239 6.897170 8.800906 9.004288 9.573012 4.349390 8.165601 0.000000 5.053036 6.294312 5.125027 5.804801 6.598334 5.693650 7.291340 5.731488 3.435433 6.815116 8.705607 5.565949 3.927792 6.875766 2.176725 7.880713 9.563347 9.202253 6.599351 3.444397 7.732711 1.095578 7.609588 2.180421 6.151258 7.310256 5.741868 4.926945 6.674679 5.765527 9.243404 4.932032 5.023419 7.271008 2.513877 7.813247 10.639847 10.056988 6.819194 4.349436 8.676522 0.000000 5.775050 6.511946 6.451722 7.864244 6.831847 8.962058 6.961923 3.913652 6.683289 6.910705 7.576903 3.442334 7.464900 3.441580 6.995016 7.484027 8.106598 8.067988 2.179419 8.425811 2.179511 8.014661 1.095902 8.671844 8.271074 6.701208 8.760988 9.335934 9.849396 6.687612 7.884140 4.348557 7.528979 4.360257 6.705752 7.721975 8.768909 8.705944 2.510207 9.159392 2.511104 8.481129 0.000000 5.776239 6.517133 6.423832 6.923468 7.881151 7.032807 8.902444 6.681896 3.914095 8.736806 10.262246 6.956124 3.441762 7.497733 3.442810 9.953726 11.316681 11.182288 7.980923 2.179499 8.455232 2.179664 8.670969 1.095914 6.873752 8.347718 7.417714 6.159397 7.876250 7.774017 10.586734 6.633985 4.360011 7.585251 4.351027 10.044831 12.345226 12.124492 8.426772 2.510889 9.208208 2.510190 9.557336 0.000000 0.2928306 0.1608842 0.1277754 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= 276 276 276 276 276 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17766 NPrTT= 89816 LenC2= 15503 LenP2D= 47569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 9.84D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 279 279 279 279 279 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1281.49869688784 -1281.39079175379 0.107905134051 -1281.76212567525 -0.371333921458 -1281.93323031238 -0.171104637136 -1282.01846402900 -0.085233716617 -1282.03014639072 -0.011682361723 -1282.03176464937 -0.001618258649 -1282.03196561253 -0.000200963154 -1282.03198462672 -0.000019014195 -1282.03169261236 0.000292014362 -1282.03169385820 -0.000001245840 -1282.03169120764 0.000002650561 -1282.03169970249 -0.000008494850 -1282.03169996936 -0.000000266868 -1282.03169997571 -0.000000006351 -1282.03169997595 -0.000000000239 -1282.03169997593 0.000000000021 -1282.03169997601 -0.000000000087 -1282.03169998 18 1.277297105077e+03 -7.216272485248e+03 2.548150274334e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270926 IEndB= 270926 NGot= 402653184 MDV= 402482131 LenX= 402482131 LenY= 402398746 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. -1.09722615e-01 -2.10518323e-01 1.19575244e+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 15 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003847492 -0.011648317 0.090306996 -0.011356952 0.017515536 -0.105891464 -0.001517640 0.001700648 0.004827629 0.004707000 -0.005575113 -0.004737809 0.004039554 0.000258130 -0.004848437 0.003470947 -0.002812848 0.008234628 -0.007696038 -0.002868863 -0.003243974 0.002851995 -0.012843922 -0.010300397 0.014447231 0.003953325 -0.008432933 -0.005749293 0.003265660 0.002791182 0.000322279 -0.001679183 -0.003563153 0.002560467 -0.003812423 0.013189861 -0.010260537 0.002494583 -0.011591849 -0.003653146 0.009690117 -0.011731703 0.004862159 -0.003891288 0.013540275 0.000048314 0.005950716 0.007864472 0.008920129 -0.004850112 -0.003576561 0.008880065 0.001215510 0.004864823 0.001638553 -0.001016244 0.008092197 -0.006586610 0.000387214 -0.005209236 -0.001630751 0.006628551 -0.004873395 0.001439908 -0.003333526 0.007391030 0.000648114 0.010047360 0.005798875 -0.008993174 -0.005671328 0.004612716 -0.001371721 0.009244997 0.001852693 -0.009988189 -0.004752390 0.002230357 0.000746160 0.002432278 0.000079829 -0.004630628 -0.002963891 -0.000584518 0.002988816 -0.003779555 -0.003912980 -0.002695080 0.000586124 0.000108152 -0.000717949 -0.003209328 -0.004759822 0.000432496 -0.002152500 -0.001233636 0.003803548 0.000937499 0.000193819 0.000490205 -0.004158528 0.000186269 0.002395151 0.000412692 -0.001845524 0.000447468 0.003135756 0.004175124 0.004361642 -0.002461111 -0.001387545 0.004871733 0.000589466 0.002767634 0.001218528 -0.000126429 0.005102187 -0.004194688 -0.000323290 -0.002547968 -0.000736259 0.004276673 -0.002277140 0.000475935 -0.002367914 0.004620800 0.000297803 0.003803788 0.002125737 -0.003435040 -0.002228520 0.001592755 0.105891464 0.013282926 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1282.05390523678 -1282.05395286781 -0.000047631028 -1282.05394827004 0.000004597769 -1282.05395335583 -0.000005085782 -1282.05395349197 -0.000000136142 -1282.05395350605 -0.000000014082 -1282.05395350701 -0.000000000956 -1282.05395350699 0.000000000015 -1282.05395350701 -0.000000000019 -1282.05395351 9 1.276055734722e+03 -7.151318981864e+03 2.516440400666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270926 IEndB= 270926 NGot= 402653184 MDV= 402482131 LenX= 402482131 LenY= 402398746 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.439737 -18.712379 -14.013171 -9.943783 -9.943265 -9.925497 -9.924623 -9.919821 -9.918733 -9.918290 -9.917313 -9.916738 -9.916693 -9.916337 -9.915979 -9.915551 -9.914921 -9.914503 -9.906535 -9.906072 -9.905443 -9.905400 -9.901847 -9.889159 -6.414061 -4.630989 -4.629577 -4.628755 -0.891564 -0.847559 -0.786232 -0.784145 -0.774849 -0.703842 -0.687089 -0.685161 -0.684334 -0.683350 -0.673336 -0.665786 -0.616444 -0.575301 -0.557077 -0.553742 -0.548961 -0.546982 -0.539176 -0.508370 -0.504190 -0.476341 -0.473665 -0.457508 -0.441435 -0.416124 -0.414842 -0.409688 -0.408390 -0.400635 -0.399519 -0.385178 -0.383788 -0.382171 -0.381130 -0.372776 -0.371965 -0.360737 -0.343765 -0.339774 -0.338144 -0.333154 -0.325008 -0.314923 -0.314047 -0.309817 -0.303656 -0.303253 -0.299226 -0.289775 -0.281629 -0.244516 -0.239216 -0.235559 -0.233682 -0.233377 -0.225416 -0.212846 -0.204436 -0.203553 -0.067299 -0.050481 -0.048306 -0.043585 -0.041110 -0.037011 0.015307 0.037916 0.050458 0.057290 0.073823 0.088316 0.093232 0.096794 0.100568 0.107244 0.110294 0.116428 0.118441 0.126183 0.128097 0.130037 0.132361 0.133916 0.140327 0.140878 0.144622 0.149400 0.158715 0.163392 0.165439 0.167722 0.172513 0.177177 0.187063 0.198256 0.200651 0.208601 0.209800 0.214319 0.216891 0.234917 0.239204 0.244994 0.247679 0.253382 0.261423 0.264957 0.267115 0.271194 0.277389 0.281262 0.282776 0.288523 0.295647 0.298068 0.308548 0.319418 0.324217 0.329409 0.333686 0.338949 0.342914 0.347870 0.350777 0.353731 0.355462 0.356851 0.361924 0.363052 0.370824 0.372042 0.376928 0.380695 0.385721 0.389082 0.390420 0.398212 0.399891 0.403164 0.408711 0.409256 0.414809 0.421071 0.423800 0.433624 0.441375 0.442932 0.446742 0.447916 0.452296 0.460192 0.466030 0.476587 0.486370 0.492880 0.500092 0.519896 0.532126 0.543874 0.550451 0.559623 0.561325 0.580678 0.587680 0.595474 0.598015 0.606219 0.611396 0.614344 0.623467 0.629917 0.635149 0.641355 0.657255 0.668125 0.677844 0.690956 0.709058 0.712470 0.717726 0.732750 0.753018 0.773805 0.778497 0.805684 0.820081 0.839977 0.854749 0.870025 0.896990 0.902720 0.906577 0.917887 0.925043 0.931161 0.941388 0.944471 0.955877 0.967740 0.978405 0.982588 1.004245 1.019395 1.023258 1.035828 1.049306 1.056906 1.067307 1.073325 1.092801 1.119958 1.123116 1.133290 1.135154 1.150966 1.172136 1.187641 1.210540 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74223 1.22731 0.95464 1.02517 1.00148 0.47804 1.82971 1.83092 1.83123 0.16547 0.16473 0.16396 0.56597 0.58732 0.59396 0.34711 0.33359 0.15205 1.13269 0.85910 0.95813 1.02056 1.17501 1.20208 0.93872 0.49798 0.49668 0.36295 1.15985 0.83028 0.84991 0.98252 0.88500 0.93380 1.07647 0.17781 0.21482 0.41634 1.17439 0.81412 0.74931 0.54508 0.85909 0.82553 0.89369 0.13191 -0.04160 0.11749 1.17431 0.81401 0.74147 0.63339 0.80633 0.90200 0.90392 0.01031 0.12915 0.14402 1.17421 0.81430 0.72568 0.71199 0.92655 0.87853 0.92072 0.21209 0.15841 0.20701 1.17439 0.81394 0.75910 0.41118 0.89849 0.77649 0.91588 -0.16458 0.18910 -0.22410 1.17438 0.81400 0.73653 0.59026 0.81274 0.88758 0.90486 0.21127 -0.01652 -0.02472 1.17438 0.81400 0.73593 0.59523 0.88584 0.81719 0.90106 0.02748 0.16761 -0.01789 1.17438 0.81400 0.75206 0.55491 0.93799 0.76309 0.91321 0.12422 0.25399 0.08714 1.17439 0.81405 0.75165 0.55297 0.90873 0.76948 0.93390 0.04632 0.24812 0.20341 1.17440 0.81402 0.75651 0.54112 0.77053 0.94026 0.89538 0.20057 0.07149 0.06991 1.17441 0.81404 0.75600 0.55497 0.88254 0.78909 0.93114 -0.01206 0.18501 0.22809 1.17441 0.81404 0.75584 0.55659 0.76097 0.90522 0.93710 0.22285 -0.05187 0.23063 1.17440 0.81403 0.75567 0.54472 0.92504 0.79063 0.89012 0.12265 0.15644 0.07255 1.17441 0.81412 0.75442 0.52626 0.90988 0.75900 0.93590 -0.03612 0.23996 0.16731 1.17442 0.81415 0.75494 0.52746 0.92669 0.76070 0.91603 0.11779 0.24351 -0.00348 1.17442 0.81417 0.75531 0.53099 0.92570 0.76273 0.91400 0.10900 0.23672 0.01744 1.17442 0.81413 0.75625 0.52042 0.77580 0.91009 0.91787 0.23550 -0.04444 0.16655 1.17442 0.81415 0.75649 0.52062 0.91251 0.79326 0.89670 0.13627 0.17055 0.03525 1.17442 0.81415 0.75646 0.52075 0.77142 0.92985 0.90149 0.21999 0.09223 0.02919 1.17442 0.81413 0.75576 0.52247 0.89126 0.79993 0.91219 -0.01619 0.20548 0.16971 1.17444 0.81416 0.75831 0.53298 0.76253 0.93656 0.89722 0.21145 0.11736 0.02130 1.17444 0.81416 0.75833 0.53156 0.90920 0.79444 0.89250 0.11066 0.21212 0.02798 0.51179 0.20487 0.51119 0.21712 0.50970 0.24200 0.50815 0.26502 0.50744 0.27183 0.51282 0.22896 0.51583 0.24906 0.51403 0.24734 0.50934 0.20543 0.50917 0.20456 0.51349 0.23685 0.51655 0.25907 0.51619 0.25825 0.51600 0.25619 0.51551 0.25154 0.51514 0.25122 0.51518 0.25161 0.51551 0.25229 0.51545 0.25304 0.51543 0.25273 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 P O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.005124 -0.643911 -0.526784 -0.069024 -0.258912 -0.729496 0.450108 -0.090390 -0.100830 -0.374998 -0.403010 -0.234207 -0.303238 -0.305772 -0.246261 -0.245158 -0.232200 -0.240487 -0.226605 -0.210224 -0.209968 -0.229165 -0.226310 -0.225389 0.283337 0.271682 0.248295 0.226834 0.220728 0.258225 0.235117 0.238629 0.285232 0.286265 0.249662 0.224372 0.225564 0.227806 0.232955 0.233639 0.233206 0.232195 0.231515 0.231848 0.00000 7.44889025e-02 -1.34854406e-01 1.24735713e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1893 -0.3428 3.1705 3.1946 -133.9726 -136.2288 -146.3029 4.7035 -3.3985 -0.4923 4.8622 2.6060 -7.4681 4.7035 -3.3985 -0.4923 -2.3113 56.3283 81.1771 -29.1623 -35.3001 3.2759 27.4330 -5.1290 13.9369 15.5097 -6529.0620 -3267.7955 -1423.8376 221.5241 -20.8373 -156.6909 -56.4081 -120.6200 -77.1172 -1885.0098 -1348.4527 -764.7096 -96.8818 -42.0407 -5.1239 0 -1282.0539535 5.469E-9 3.08E-5 3.6149013,1.9374839,-5.5523852,3.4969079,-2.5267117,-0.3660068 C01 [X(C21H20N1O1P1)] 0.0744889 -0.1348544 1.2473571 @ -0.000053614 0.000018485 -0.000160225 0.000041943 -0.000033623 0.000184432 0.000013802 -0.000055868 0.000055055 -0.000013588 -0.000032833 -0.000103072 -0.000097568 0.000034202 -0.000041564 0.000012657 0.000049087 0.000003166 0.000039375 0.000007083 -0.000007403 0.000006434 0.000023124 -0.000009657 0.000038691 0.000005892 0.000043205 -0.000001845 -0.000004485 0.000012733 -0.000005489 0.000001664 0.000011146 -0.000029359 -0.000040828 -0.000060208 0.000009403 -0.000004647 -0.000013830 0.000012201 -0.000013825 -0.000013247 -0.000000260 0.000032856 -0.000058835 -0.000001913 0.000003349 -0.000004688 0.000007027 -0.000001982 -0.000003227 0.000003925 0.000014409 -0.000004212 0.000012115 0.000000819 0.000031007 -0.000006004 -0.000003104 -0.000003569 0.000001096 0.000011143 0.000007162 0.000002152 -0.000011715 0.000028087 -0.000009143 0.000003172 -0.000010303 -0.000001466 -0.000003896 0.000005672 -0.000010082 0.000009320 0.000021812 0.000040913 -0.000001807 0.000009352 -0.000002222 -0.000006981 0.000004988 0.000002311 -0.000005581 0.000011575 0.000008813 -0.000009820 0.000008418 -0.000000124 0.000014713 0.000003640 -0.000004527 0.000003176 -0.000004389 0.000008087 0.000019027 0.000027769 -0.000008382 -0.000001135 0.000004626 -0.000014141 -0.000005587 0.000006159 -0.000006815 -0.000017870 0.000019708 0.000002860 -0.000001186 0.000001258 0.000001961 0.000003966 -0.000002256 0.000002385 0.000003111 -0.000001019 -0.000003910 0.000004092 -0.000002174 -0.000000015 -0.000004264 0.000002730 -0.000002395 0.000000826 -0.000002125 0.000002326 0.000000389 0.000002409 0.000001088 0.000003400 -0.000003711 0.000001297 -0.000006269 0.000003602 313.2045609999998 AuxInfo=1/0/N:6,18,23,24,16,17,19,21,20,22,10,11,12,14,13,15,4,7,8,9,5,3,2,1/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,23.1,24.4/rA:44P4O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3s4;s4;s5;s1;s1;s7;s7;s8;s9;s8;s9;s10;s11;s16s17;s12;s13;s14;s15;s19s21;s20s22;s4;s5;s6;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000283445 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C21H20NOP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.2045609999998 0 1 AuxInfo=1/0/N:6,18,23,24,16,17,19,21,20,22,10,11,12,14,13,15,4,7,8,9,5,3,2,1/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,23.1,24.4/rA:44P4O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3s4;s4;s5;s1;s1;s7;s7;s8;s9;s8;s9;s10;s11;s16s17;s12;s13;s14;s15;s19s21;s20s22;s4;s5;s6;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7489.inp" -scrdir="/scratch/" chk=000283445-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 000283445 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 31 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 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 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000196 0.000045 0.073703 0.026021 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.961199e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2076.7689451284 288 668 288 88 88 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.2045609999998 AuxInfo=1/0/N:6,18,23,24,16,17,19,21,20,22,10,11,12,14,13,15,4,7,8,9,5,3,2,1/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,23.1,24.4/rA:44P4O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3s4;s4;s5;s1;s1;s7;s7;s8;s9;s8;s9;s10;s11;s16s17;s12;s13;s14;s15;s19s21;s20s22;s4;s5;s6;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.617348 0.000000 1.802960 2.926222 0.000000 2.837397 3.329710 1.516777 0.000000 2.838374 3.373556 1.516296 1.538466 0.000000 4.096603 4.745493 2.593974 1.513845 2.697526 0.000000 4.089612 4.796186 2.586002 2.682240 1.496979 3.230028 0.000000 1.862888 2.887000 2.856082 4.234166 3.612838 5.444833 4.400756 0.000000 1.863378 2.887344 2.837752 3.669689 4.244887 4.444452 5.410605 3.069755 0.000000 4.579574 5.640523 2.973778 3.371100 2.550005 3.492114 1.418069 4.676356 5.575014 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9.282539 7.534765 7.829190 1.414445 1.414643 0.000000 4.183966 5.315162 4.559978 6.037591 5.143749 6.983532 5.273811 2.441007 4.991154 5.045151 6.162127 1.412786 6.029174 2.831772 5.092295 5.766247 6.768232 6.596205 0.000000 4.135440 4.546477 5.185343 5.681721 6.539033 6.197942 7.769513 5.220066 2.442503 7.913666 9.030553 5.877393 1.412989 5.846615 2.834190 9.256526 10.228359 10.333917 6.983511 0.000000 4.132190 4.535231 5.197385 6.492955 5.592355 7.782525 6.136314 2.442335 5.234073 6.446966 6.803221 2.833942 5.835698 1.412889 5.924847 7.349560 7.666876 7.920646 2.451737 6.957352 0.000000 4.182909 5.312648 4.520024 5.213574 6.018242 5.334935 6.890338 5.004721 2.441656 6.613400 8.284462 5.078229 2.832233 6.074161 1.413187 7.802604 9.262124 9.054602 6.195893 2.451997 7.032748 0.000000 4.679304 5.456619 5.400536 6.816175 5.845545 7.939938 6.101700 2.817750 5.631316 6.117328 6.815744 2.450539 6.445427 2.449147 6.002935 6.842357 7.476495 7.493676 1.414876 7.460563 1.414528 7.083731 0.000000 4.680460 5.461176 5.373613 5.932007 6.831868 6.168100 7.884690 5.630432 2.818182 7.782819 9.233467 5.967327 2.449440 6.476262 2.450879 9.039329 10.315247 10.233386 7.053981 1.414663 7.487762 1.415005 7.741934 0.000000 2.867184 2.829895 2.216217 1.101551 2.217323 2.224349 3.552048 4.502923 3.670785 4.415261 4.393711 5.252637 4.321856 5.352456 4.335306 5.730984 5.714265 6.283986 6.587482 5.413871 6.668056 5.423296 7.200203 5.890294 0.000000 2.888688 2.927092 2.228010 2.217483 1.101316 3.566357 2.199153 3.577804 4.555896 3.445925 2.722914 4.234574 5.461234 4.196092 5.258844 4.624282 4.115116 4.896826 5.286377 6.776627 5.257232 6.614459 5.729345 7.272727 2.407512 0.000000 4.498973 5.391722 2.785106 2.176304 2.844954 1.102181 2.875350 5.543401 4.876296 2.735716 3.933447 5.484699 6.010410 6.804254 4.586698 3.717545 4.669389 4.583154 6.719556 6.769469 7.831616 5.546896 7.796224 6.571056 3.131780 3.876808 0.000000 4.227263 4.930620 3.003845 2.161648 3.541358 1.105113 4.209525 5.708097 4.097796 4.308977 5.303337 5.937092 4.940641 6.922147 3.894475 5.443160 6.259160 6.322432 7.307663 5.520217 8.126602 4.608706 8.294058 5.377732 2.605540 4.370020 1.791176 0.000000 4.943767 5.328982 3.508607 2.158779 3.233917 1.105645 3.652309 6.341799 5.385153 4.093934 4.339157 6.632398 6.222589 7.429959 5.430965 5.051516 5.250956 5.563632 7.933215 7.005488 8.610121 6.313414 8.832905 7.048798 2.549920 3.937064 1.788243 1.790279 0.000000 4.129527 5.410516 2.568353 3.237173 2.750537 3.280906 2.165611 4.268986 4.827792 1.095427 3.429473 3.685339 6.213833 5.551386 4.445717 2.188931 3.919726 3.450314 4.648202 7.101310 6.229264 5.624083 5.849644 6.852099 4.311047 3.748377 2.507096 3.860700 4.112699 0.000000 5.311118 5.398033 4.210274 3.875010 2.710349 4.578174 2.180362 5.629564 6.908779 3.438669 1.097169 5.884062 7.912722 6.169723 7.369002 3.918350 2.177061 3.442373 6.636903 9.179823 6.892412 8.716309 7.108893 9.537713 4.286329 2.506196 4.523058 5.647901 4.537275 4.333302 0.000000 3.029670 4.540876 2.833994 4.314515 3.753275 5.017868 3.963524 2.182131 3.584665 3.542671 5.186474 1.095119 4.898327 3.450337 3.375792 4.531942 5.908836 5.637914 2.180708 5.801734 3.928821 4.593589 3.444255 5.674740 5.025228 4.278821 4.709185 5.251392 6.039096 2.833640 5.800752 0.000000 2.882772 2.639429 4.357732 4.812367 5.417843 5.789285 6.812491 4.102393 2.169743 7.306321 7.887570 5.191825 1.096084 4.417321 3.443050 8.705938 9.199933 9.567568 6.305667 2.193684 5.686948 3.927919 6.514377 3.451854 4.304880 5.329514 6.489873 5.443476 6.493324 6.729115 7.825778 5.409132 0.000000 2.875798 2.616659 4.346308 5.339792 4.740522 6.769832 5.746946 2.169527 4.130371 6.401909 6.444071 3.442680 4.439321 1.096171 5.239284 7.566358 7.604219 8.110915 3.927566 5.723703 2.193976 6.362681 3.451873 6.566540 5.187726 4.198817 7.114759 7.049118 7.485537 6.195020 6.298114 4.342362 3.987239 0.000000 3.021037 4.524395 2.770965 3.773283 4.235069 3.996584 4.876336 3.618091 2.180417 4.484620 6.290521 3.408321 3.449287 4.950087 1.095234 5.663767 7.179879 6.918225 4.645270 3.929097 5.867662 2.183234 5.740865 3.445980 4.337653 4.974210 3.943139 3.650422 5.091656 3.484214 6.840900 2.676604 4.340906 5.454965 0.000000 6.550362 7.743477 5.012070 5.433458 4.723340 5.189450 3.447442 6.349528 7.323211 2.175885 3.917287 5.492654 8.721342 7.470889 6.824534 1.096112 3.438703 2.178975 5.967553 9.566979 7.822940 7.881656 7.150975 9.196531 6.511303 5.575190 4.182614 5.876041 5.696401 2.522729 5.014418 4.722215 9.235939 8.219393 5.781360 0.000000 7.340480 7.718567 6.012191 5.826988 4.688649 6.089492 3.449667 7.321928 8.825520 3.920489 2.175821 7.148250 9.992132 7.926407 9.000744 3.439354 1.095900 2.180370 7.612032 11.187426 8.346698 10.313808 8.202620 11.333495 6.483127 4.812180 5.627574 7.174847 6.006417 5.015536 2.503401 6.917581 10.049709 8.280456 8.247810 4.346485 0.000000 7.834952 8.669797 6.320863 6.426950 5.436847 6.335421 3.940371 7.620973 9.000165 3.444931 3.442744 7.000267 10.332626 8.478513 8.791537 2.182689 2.181694 1.095806 7.338979 11.357442 8.757848 9.979909 8.230775 11.199737 7.359499 5.972389 5.498857 7.271360 6.485984 4.359128 4.347542 6.503078 10.641343 9.094641 7.839439 2.513291 2.513715 0.000000 5.054742 6.299302 5.171587 6.637163 5.739798 7.413219 5.630698 3.434438 5.710628 5.145758 6.502775 2.175889 6.821285 3.927188 5.569692 5.646567 6.909004 6.525661 1.095450 7.668316 3.444180 6.584083 2.180455 7.561963 7.306338 6.016451 6.999055 7.734859 8.378274 4.724034 7.111096 2.509533 7.207621 5.022913 4.978856 5.660245 7.760518 7.146934 0.000000 4.982498 5.119740 6.141191 6.537677 7.425052 7.076313 8.718788 6.061560 3.435992 8.941117 9.934420 6.818807 2.176737 6.515220 3.929653 10.300082 11.173691 11.343202 7.870568 1.095473 7.609394 3.444719 8.222278 2.180594 6.136414 7.568561 7.725239 6.376213 7.804188 8.159619 10.007201 6.825761 2.529831 6.257215 5.024500 10.639538 12.104243 12.380169 8.596099 0.000000 4.978153 5.103915 6.146731 7.360839 6.442455 8.711624 7.013376 3.435850 6.082672 7.421509 7.554288 3.929415 6.513906 2.176649 6.875420 8.291722 8.413711 8.759742 3.444535 7.623552 1.095483 7.934505 2.180565 8.266374 7.435240 5.972523 8.814936 9.069137 9.490701 7.268972 7.532485 5.024244 6.225962 2.530239 6.897170 8.800907 9.004289 9.573012 4.349390 8.165601 0.000000 5.053035 6.294312 5.125028 5.804802 6.598335 5.693651 7.291340 5.731488 3.435434 6.815117 8.705608 5.565950 3.927792 6.875767 2.176725 7.880714 9.563347 9.202253 6.599351 3.444398 7.732712 1.095579 7.609588 2.180421 6.151258 7.310257 5.741869 4.926946 6.674680 5.765528 9.243404 4.932032 5.023419 7.271009 2.513878 7.813248 10.639848 10.056988 6.819194 4.349436 8.676523 0.000000 5.775051 6.511947 6.451722 7.864244 6.831847 8.962058 6.961923 3.913653 6.683290 6.910705 7.576903 3.442334 7.464900 3.441580 6.995016 7.484027 8.106597 8.067988 2.179419 8.425812 2.179511 8.014661 1.095903 8.671844 8.271074 6.701208 8.760988 9.335935 9.849397 6.687612 7.884140 4.348558 7.528980 4.360257 6.705753 7.721975 8.768909 8.705944 2.510208 9.159393 2.511104 8.481130 0.000000 5.776239 6.517133 6.423833 6.923469 7.881151 7.032807 8.902444 6.681895 3.914096 8.736806 10.262247 6.956123 3.441762 7.497733 3.442811 9.953727 11.316681 11.182288 7.980923 2.179499 8.455232 2.179664 8.670968 1.095915 6.873752 8.347719 7.417714 6.159398 7.876251 7.774018 10.586734 6.633985 4.360011 7.585252 4.351027 10.044831 12.345227 12.124492 8.426772 2.510889 9.208208 2.510190 9.557336 0.000000 C21H20NOP 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 0 313.2045609999998 AuxInfo=1/0/N:6,18,23,24,16,17,19,21,20,22,10,11,12,14,13,15,4,7,8,9,5,3,2,1/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,23.1,24.4/rA:44P4O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3s4;s4;s5;s1;s1;s7;s7;s8;s9;s8;s9;s10;s11;s16s17;s12;s13;s14;s15;s19s21;s20s22;s4;s5;s6;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2928306 0.1608842 0.1277754 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= 17766 NPrTT= 89816 LenC2= 15503 LenP2D= 47569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 9.84D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 276 276 276 276 277 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1281.53464702557 -1281.20442846325 0.330218562312 -1281.71836330136 -0.513934838110 -1281.97753114953 -0.259167848170 -1282.03154668388 -0.054015534343 -1282.05203746671 -0.020490782830 -1282.05365810884 -0.001620642128 -1282.05392455234 -0.000266443506 -1282.05398150094 -0.000056948597 -1282.05399281870 -0.000011317764 -1282.05399534040 -0.000002521702 -1282.05393075491 0.000064585493 -1282.05393829538 -0.000007540469 -1282.05393541465 0.000002880732 -1282.05393865519 -0.000003240542 -1282.05393878141 -0.000000126221 -1282.05393878359 -0.000000002175 -1282.05393878382 -0.000000000236 -1282.05393878382 -0.000000000003 -1282.05393878380 0.000000000021 -1282.05393878 20 1.276055853576e+03 -7.151319436483e+03 2.516440698994e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271402 IEndB= 271402 NGot= 402653184 MDV= 402481655 LenX= 402481655 LenY= 402398270 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652452 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= 770000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 4.90D+02 9.03D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 9.96D+01 1.47D+00. 132 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 4.52D-01 5.67D-02. 132 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 1.19D-04 7.51D-04. 96 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 3.22D-08 1.79D-05. 11 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 5.06D-12 1.57D-07. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 2.47D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 638 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.961 27.496 229.475 15.183 -9.924 230.122 478.977 56.037 372.813 58.284 -38.178 537.843 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8175.700S 2018-03-27T10:56:00.000+02:00 -76.43974 -18.71237 -14.01317 -9.94378 -9.94326 -9.92549 -9.92463 -9.91982 -9.91873 -9.91828 -9.91732 -9.91673 -9.91669 -9.91634 -9.91598 -9.91554 -9.91491 -9.91450 -9.90653 -9.90607 -9.90544 -9.90540 -9.90185 -9.88916 -6.41406 -4.63099 -4.62958 -4.62875 -0.89156 -0.84756 -0.78623 -0.78414 -0.77485 -0.70384 -0.68709 -0.68516 -0.68433 -0.68335 -0.67334 -0.66579 -0.61644 -0.57530 -0.55707 -0.55374 -0.54896 -0.54698 -0.53918 -0.50837 -0.50419 -0.47634 -0.47366 -0.45751 -0.44143 -0.41612 -0.41484 -0.40969 -0.40839 -0.40063 -0.39952 -0.38517 -0.38379 -0.38216 -0.38113 -0.37278 -0.37196 -0.36074 -0.34376 -0.33977 -0.33814 -0.33315 -0.32501 -0.31492 -0.31405 -0.30982 -0.30366 -0.30325 -0.29923 -0.28977 -0.28163 -0.24451 -0.23921 -0.23556 -0.23368 -0.23338 -0.22542 -0.21284 -0.20443 -0.20355 -0.06729 -0.05048 -0.04831 -0.04359 -0.04111 -0.03701 0.01531 0.03791 0.05046 0.05729 0.07382 0.08832 0.09323 0.09679 0.10057 0.10724 0.11028 0.11642 0.11845 0.12619 0.12810 0.13004 0.13236 0.13392 0.14033 0.14087 0.14462 0.14939 0.15873 0.16339 0.16544 0.16772 0.17253 0.17718 0.18706 0.19826 0.20068 0.20861 0.20981 0.21433 0.21689 0.23490 0.23921 0.24500 0.24768 0.25339 0.26143 0.26496 0.26712 0.27121 0.27744 0.28126 0.28277 0.28853 0.29574 0.29807 0.30855 0.31940 0.32423 0.32939 0.33370 0.33897 0.34290 0.34788 0.35079 0.35374 0.35546 0.35685 0.36192 0.36305 0.37083 0.37208 0.37693 0.38068 0.38568 0.38907 0.39043 0.39821 0.39991 0.40315 0.40873 0.40926 0.41481 0.42108 0.42383 0.43362 0.44138 0.44293 0.44673 0.44792 0.45228 0.46019 0.46604 0.47658 0.48637 0.49288 0.50011 0.51990 0.53215 0.54387 0.55044 0.55962 0.56133 0.58070 0.58768 0.59547 0.59802 0.60622 0.61139 0.61435 0.62348 0.62995 0.63518 0.64133 0.65725 0.66812 0.67783 0.69097 0.70905 0.71245 0.71772 0.73275 0.75302 0.77381 0.77848 0.80569 0.82008 0.83999 0.85475 0.87005 0.89699 0.90271 0.90657 0.91788 0.92506 0.93116 0.94141 0.94447 0.95587 0.96776 0.97843 0.98259 1.00426 1.01940 1.02328 1.03582 1.04933 1.05690 1.06734 1.07332 1.09279 1.11996 1.12312 1.13329 1.13516 1.15096 1.17213 1.18765 1.21053 1.24213 1.24798 1.27529 1.28401 1.30805 1.33277 1.36941 1.37251 1.46338 1.48600 1.50802 1.52588 1.67032 4.80678 4.86138 4.87918 6.47161 22.29574 22.30881 22.32789 22.49544 22.53321 22.54224 22.54863 22.55289 22.55596 22.56286 22.62561 22.63013 22.64418 22.64865 22.66610 22.67467 22.68018 22.69124 22.76248 22.77608 22.77992 31.50902 41.55885 166.87861 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 P O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.004692 -0.643881 -0.526715 -0.069047 -0.258828 -0.729530 0.450169 -0.090429 -0.100495 -0.375119 -0.403039 -0.233999 -0.303298 -0.305840 -0.246356 -0.245219 -0.232196 -0.240482 -0.226655 -0.210107 -0.209973 -0.229172 -0.226295 -0.225443 0.283329 0.271663 0.248303 0.226857 0.220754 0.258273 0.235122 0.238634 0.285252 0.286263 0.249663 0.224401 0.225564 0.227807 0.232988 0.233603 0.233204 0.232205 0.231495 0.231876 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 P O N C C C C C C C C C C C C C C C C C C C C C 1.004692 -0.643881 -0.526715 0.214281 0.012835 -0.033615 0.450169 -0.090429 -0.100495 -0.116845 -0.167917 0.004635 -0.018046 -0.019577 0.003307 -0.020818 -0.006633 -0.012674 0.006333 0.023496 0.023232 0.003033 0.005200 0.006433 0.00000 1.09378500e-01 -5.96079387e-02 1.25045580e+00 2.93961229e+02 2.74956600e+01 2.29475102e+02 1.51825658e+01 -9.92394839e+00 2.30121748e+02 -8.9685 -5.2685 -0.0012 -0.0007 0.0013 4.2228 11.1395 26.5188 27.4505 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.6029 26.4408 27.4390 39.0440 42.5272 50.4990 61.6645 92.5594 130.6663 143.8237 155.8081 161.5637 182.0506 199.5012 219.3782 226.2691 253.8197 277.5290 297.7691 388.3381 396.0865 400.2792 401.5075 408.0996 419.2175 444.7346 447.3353 494.3196 526.6156 538.9595 611.3570 611.5742 615.6693 616.2035 638.2269 681.2815 699.7556 704.2173 707.8854 710.8363 743.4132 759.5052 767.1439 775.1944 799.5936 851.8817 858.8228 862.4398 867.2562 927.7014 934.5846 941.8129 964.0450 982.0685 984.7949 985.8151 986.8958 988.7193 990.0198 990.9615 997.5814 1004.7678 1005.8755 1014.9785 1021.5978 1021.6416 1026.6982 1044.9917 1075.1643 1078.6868 1082.5421 1092.7187 1094.5867 1124.4505 1144.2688 1170.2249 1173.7350 1174.0940 1181.8262 1186.4182 1190.2823 1195.5249 1257.1264 1308.9579 1310.8645 1313.9996 1357.4112 1378.6864 1380.0518 1381.8265 1392.5266 1399.2111 1425.8464 1428.3227 1441.8813 1464.8210 1466.6745 1468.2495 1471.5163 1486.8496 1586.7532 1589.7278 1590.9203 1596.3678 1597.5484 1617.0402 2987.6966 3055.9578 3066.3052 3075.9513 3103.5430 3117.7660 3124.5535 3127.0384 3127.4912 3135.1821 3136.0968 3138.1301 3144.6318 3145.9955 3149.2576 3154.6759 3156.4644 3162.9501 3166.8186 3167.9456 4.3932 3.7577 5.4314 5.2460 4.0059 4.1034 4.3864 4.6180 3.9312 5.0633 2.7436 1.8173 2.6376 4.0229 4.7685 5.4118 4.9067 6.1805 4.0782 4.4887 3.3383 3.9483 2.8751 2.9043 5.4674 4.2808 4.0994 3.9389 5.8634 4.7987 6.4531 6.2213 4.5674 5.8632 5.8453 6.5760 3.4274 2.5146 1.9661 1.7898 2.8347 1.7355 1.7162 2.2509 2.9744 5.7711 1.2601 1.2477 1.2420 1.3882 1.3741 1.3799 6.8636 2.3607 1.9698 1.4158 5.2831 1.7995 4.2359 3.6648 1.3117 1.3252 1.3284 1.3656 2.9440 2.8578 2.0300 1.3752 1.6074 1.5631 1.6425 2.8475 2.7842 1.4725 1.7568 1.0585 1.0559 1.0557 1.1090 1.1269 1.1364 2.0237 1.4917 1.3372 1.4569 1.3141 1.4919 8.6039 3.4670 6.2947 2.4683 1.4705 2.1140 2.1291 2.1652 2.0518 1.9967 1.0843 1.0486 2.5126 6.1400 6.1699 6.1158 5.8556 5.8291 6.1522 1.0364 1.0861 1.0904 1.0988 1.0985 1.0860 1.0870 1.0850 1.0851 1.0880 1.0883 1.0920 1.0924 1.0926 1.0954 1.0965 1.0962 1.1013 1.1015 1.1013 0.0002 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