Gaussian 09 GINC-KIMIK2027 CBGUSER 000099393 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 299.1978609999998 0 1 AuxInfo=1/0/N:21,22,23,15,18,16,19,17,20,9,12,10,13,11,14,3,4,5,6,7,8,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.1,23.4/rA:44P4O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s5;s6;s7;s8;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s18;s16s19;s17s20;s3;s3;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7483.inp" -scrdir="/scratch/" chk=000099393.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000099393 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 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 1 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 3 3 3 4 4 4 5 5 5 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 18 19 19 20 20 21 22 23 2 3 4 5 6 24 25 7 26 27 8 28 29 9 12 10 13 11 14 15 30 16 31 17 32 18 33 19 34 20 35 21 36 22 37 23 38 21 39 22 40 23 41 42 43 44 1.5012 1.7807 1.7807 1.7808 1.502 1.0952 1.0969 1.5018 1.0961 1.097 1.5018 1.0953 1.0968 1.3898 1.3897 1.39 1.3897 1.3898 1.3898 1.3949 1.0864 1.3948 1.0863 1.3949 1.0864 1.3949 1.0865 1.3949 1.0865 1.3948 1.0864 1.3947 1.0861 1.3947 1.0861 1.3947 1.0861 1.3949 1.0861 1.3948 1.0861 1.3949 1.0862 1.0861 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 1 6 6 24 1 1 1 7 7 26 1 1 1 8 8 28 3 3 9 4 4 10 5 5 11 6 6 15 7 7 16 8 8 17 6 6 18 7 7 19 8 8 20 9 9 21 10 10 22 11 11 23 12 12 21 13 13 22 14 14 23 15 15 18 16 16 19 17 17 20 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 5 4 5 5 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 9 12 12 10 13 13 11 14 14 15 30 30 16 31 31 17 32 32 18 33 33 19 34 34 20 35 35 21 36 36 22 37 37 23 38 38 21 39 39 22 40 40 23 41 41 18 42 42 19 43 43 20 44 44 112.9786 112.9809 112.9771 105.7511 105.7429 105.7473 113.5232 110.0213 109.8431 107.8363 109.6592 105.642 113.5181 109.7614 109.5985 108.8222 109.306 105.5227 113.5175 109.8657 109.8189 108.1551 109.6914 105.4684 119.6215 119.6386 120.7399 119.6204 119.6432 120.7364 119.6281 119.6405 120.7314 119.629 121.0596 119.3104 119.6251 121.074 119.3 119.6379 121.0431 119.3186 119.6238 120.9829 119.393 119.625 120.9593 119.4155 119.6246 120.9753 119.3999 120.0017 120.0005 119.9978 120.0082 119.992 119.9998 119.9966 119.9998 120.0036 120.0039 120.0028 119.9933 120.0069 120.0007 119.9924 120.007 120.0014 119.9917 120.0016 119.9978 120.0006 119.9983 119.9986 120.0031 120.0025 120.0053 119.9923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D114 D115 D116 D117 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 24 24 25 25 1 1 26 26 27 27 1 1 28 28 29 29 3 3 12 12 3 3 9 9 4 4 13 13 4 4 10 10 5 5 14 14 5 5 11 11 6 6 30 30 7 7 31 31 8 8 32 32 6 6 33 33 7 7 34 34 8 8 35 35 9 9 36 36 10 10 37 37 11 11 38 38 12 12 39 39 13 13 40 40 14 14 41 41 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 1 3 3 3 3 3 3 4 4 4 4 4 4 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 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 18 18 18 18 19 19 19 19 20 20 20 20 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 22 22 22 22 23 23 23 23 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 9 12 9 12 9 12 10 13 10 13 10 13 11 14 11 14 11 14 15 30 15 30 18 33 18 33 16 31 16 31 19 34 19 34 17 32 17 32 20 35 20 35 21 36 21 36 22 37 22 37 23 38 23 38 21 39 21 39 22 40 22 40 23 41 23 41 18 42 18 42 19 43 19 43 20 44 20 44 15 42 15 42 16 43 16 43 17 44 17 44 55.9284 -65.0131 179.101 179.9992 59.0577 -56.8282 -68.132 170.9265 55.0406 64.0634 -57.9571 -173.4101 -60.006 177.9735 62.5205 -171.8716 66.1079 -49.3452 55.9379 -65.2974 179.13 179.9992 58.764 -56.8086 -68.1293 170.6354 55.0628 89.9978 -90.016 -147.8403 32.146 -33.2756 146.7106 90.0029 -90.0231 -147.4562 32.5178 -32.685 147.2889 89.9986 -90.029 -147.8123 32.1602 -33.2635 146.709 179.9912 0.3495 0.0051 -179.6366 -179.9849 0.1742 0.0012 -179.8398 179.9905 0.321 0.0169 -179.6527 -179.9851 0.1723 -0.0115 -179.8541 179.9918 0.2229 0.0197 -179.7492 -179.9861 0.1728 -0.0139 -179.8551 -0.0115 -179.9315 179.6366 -0.2834 -0.0142 -179.9355 179.6613 -0.26 -0.0181 -179.9666 179.7548 -0.1937 -0.0011 -179.9626 179.8424 -0.1191 0.0033 -179.9529 179.8484 -0.1079 0.0067 -179.9528 179.8503 -0.1092 0.0116 -179.9977 179.9315 -0.0777 0.0062 -179.9916 179.9275 -0.0703 0.0111 -179.9989 179.9596 -0.0505 -0.0052 -179.996 179.9562 -0.0345 -0.0008 179.997 179.9555 -0.0467 -0.0054 -179.9953 179.9541 -0.0358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 264 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= 17020 NPrTT= 85623 LenC2= 14789 LenP2D= 45652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 9.67D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00239 0.00743 0.00752 0.01407 0.01443 0.01618 0.01672 0.01795 0.02154 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02158 0.02158 0.02160 0.02163 0.02166 0.02169 0.02171 0.02179 0.02182 0.02188 0.02189 0.02193 0.02198 0.02202 0.02225 0.02230 0.02264 0.04503 0.04739 0.04762 0.05502 0.06048 0.06086 0.06842 0.06918 0.06955 0.07781 0.09299 0.09333 0.12819 0.12854 0.13011 0.15774 0.15940 0.15990 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16007 0.16017 0.16567 0.16878 0.17647 0.21946 0.21988 0.21997 0.22000 0.22000 0.22000 0.22001 0.22301 0.23414 0.23478 0.23497 0.23742 0.25019 0.25390 0.26030 0.27704 0.27754 0.32148 0.32455 0.33749 0.34036 0.34056 0.34135 0.34220 0.34227 0.34392 0.35219 0.35222 0.35232 0.35236 0.35238 0.35246 0.35263 0.35267 0.35269 0.35270 0.35271 0.35272 0.35277 0.35280 0.35605 0.42303 0.42313 0.42359 0.42800 0.42829 0.42913 0.46459 0.46479 0.46490 0.46494 0.46509 0.46580 0.46965 0.46975 0.47110 0.47225 0.47296 0.50879 0.61709 RFO step: Lambda=-4.70747433D-08. 1 2 3 0.00223245 0.00000205 0.00000000 0.00000081 0.00000004 0.00000004 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 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 D114 D115 D116 D117 3.06860 3.60359 3.60460 3.60277 2.86252 2.08896 2.08757 2.86248 2.08877 2.08760 2.86287 2.08880 2.08761 2.68093 2.68692 2.68095 2.68715 2.68090 2.68710 2.67197 2.07396 2.67172 2.07387 2.67163 2.07390 2.66814 2.07039 2.66817 2.07058 2.66830 2.07073 2.67155 2.07103 2.67158 2.07103 2.67153 2.07105 2.67413 2.07088 2.67422 2.07087 2.67418 2.07086 2.07071 2.07070 2.07069 1.97032 1.96863 1.97112 1.84679 1.84842 1.84783 1.95821 1.82015 1.88441 1.95489 1.95349 1.88596 1.95771 1.81924 1.88569 1.95553 1.95302 1.88595 1.95932 1.82088 1.88293 1.95499 1.95264 1.88641 2.10801 2.09930 2.07586 2.10724 2.10016 2.07578 2.10677 2.10053 2.07586 2.10632 2.08768 2.08911 2.10647 2.08781 2.08883 2.10654 2.08762 2.08895 2.09950 2.08045 2.10297 2.09945 2.08004 2.10344 2.09928 2.08061 2.10307 2.09544 2.09153 2.09621 2.09543 2.09159 2.09616 2.09535 2.09161 2.09622 2.10205 2.08773 2.09340 2.10206 2.08775 2.09337 2.10212 2.08772 2.09334 2.08713 2.09738 2.09868 2.08713 2.09735 2.09870 2.08718 2.09735 2.09865 1.10363 -1.01581 -3.01880 -3.01839 1.14535 -0.85763 -1.06179 3.10195 1.09896 1.13015 -0.98923 -2.99231 -1.03208 3.13173 1.12865 -2.98909 1.17472 -0.82836 1.13832 -0.98231 -2.98551 -2.97994 1.18261 -0.82058 -1.02407 3.13848 1.13528 2.03674 -1.09882 -2.20621 0.94143 -0.08493 3.06270 2.04938 -1.08720 -2.19462 0.95199 -0.07324 3.07337 2.04497 -1.09006 -2.19626 0.95191 -0.07495 3.07322 3.13567 0.00745 -0.01188 -3.14010 -3.13771 0.02867 0.00981 -3.10699 3.13563 0.00753 -0.01090 -3.13901 -3.13770 0.02815 0.00882 -3.10852 3.13740 0.00850 -0.01067 -3.13957 -3.13947 0.02528 0.00858 -3.10986 0.00579 -3.13284 3.13400 -0.00464 0.00524 -3.13342 3.13333 -0.00533 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0.00000 0.00001 0.00002 0.00000 0.00006 0.00004 -0.00007 -0.00008 -0.00007 -0.00008 -0.00002 0.00000 0.00006 0.00008 0.00002 -0.00001 -0.00002 -0.00005 -0.00002 -0.00001 0.00007 0.00008 -0.00001 0.00002 -0.00001 0.00002 -0.00005 -0.00002 -0.00003 0.00000 0.00004 0.00003 0.00005 0.00004 0.00000 -0.00004 -0.00002 -0.00005 0.00001 0.00020 0.00001 0.00016 -0.00004 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00008 -0.00002 -0.00002 -0.00004 0.00001 -0.00002 -0.00006 -0.00007 0.00002 0.00004 0.00007 0.00006 -0.00004 -0.00007 -0.00002 0.00001 0.00005 0.00000 -0.00010 -0.00002 0.00006 0.00003 0.00002 0.00000 0.00004 -0.00004 -0.00004 0.00005 -0.00001 -0.00001 0.00003 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00052 0.00053 0.00051 0.00059 0.00061 0.00058 0.00058 0.00060 0.00057 0.00034 0.00035 0.00034 0.00033 0.00035 0.00034 0.00038 0.00039 0.00038 0.00019 0.00019 0.00021 0.00013 0.00012 0.00015 0.00009 0.00008 0.00011 -0.00032 -0.00039 -0.00039 -0.00046 -0.00025 -0.00032 0.00090 0.00070 0.00088 0.00068 0.00094 0.00074 -0.00061 -0.00070 -0.00070 -0.00078 -0.00061 -0.00069 0.00011 0.00004 0.00018 0.00011 -0.00007 -0.00008 -0.00014 -0.00015 -0.00007 -0.00009 0.00012 0.00010 0.00005 0.00001 -0.00015 -0.00018 0.00005 0.00003 0.00014 0.00011 -0.00004 -0.00003 -0.00012 -0.00011 -0.00007 -0.00012 0.00000 -0.00005 -0.00009 0.00007 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-0.00007 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00003 -0.00004 0.00007 0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00201 0.00222 0.00202 0.00195 0.00217 0.00196 0.00229 0.00250 0.00230 0.00038 0.00038 0.00017 0.00052 0.00052 0.00031 0.00039 0.00039 0.00018 0.00169 0.00182 0.00181 0.00142 0.00156 0.00154 0.00158 0.00172 0.00170 -0.00121 -0.00102 -0.00147 -0.00128 -0.00123 -0.00104 0.00123 0.00105 0.00123 0.00105 0.00136 0.00118 -0.00120 -0.00104 -0.00151 -0.00135 -0.00134 -0.00118 0.00031 0.00029 0.00012 0.00010 -0.00029 -0.00034 -0.00010 -0.00015 -0.00011 -0.00014 0.00006 0.00004 0.00011 0.00007 -0.00007 -0.00010 0.00023 0.00024 0.00008 0.00009 -0.00023 -0.00029 -0.00007 -0.00014 -0.00004 -0.00005 -0.00001 -0.00002 -0.00006 0.00001 -0.00003 0.00004 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00007 0.00000 0.00010 0.00003 0.00002 -0.00001 0.00009 0.00006 -0.00007 0.00002 -0.00006 0.00002 0.00006 0.00004 -0.00001 -0.00003 -0.00003 -0.00001 -0.00004 -0.00001 0.00009 0.00000 0.00009 0.00000 -0.00006 -0.00004 0.00000 0.00003 0.00004 0.00001 0.00006 0.00003 3.06820 3.60376 3.60476 3.60284 2.86252 2.08892 2.08754 2.86256 2.08875 2.08758 2.86283 2.08878 2.08758 2.68091 2.68695 2.68094 2.68718 2.68089 2.68713 2.67199 2.07397 2.67174 2.07387 2.67163 2.07391 2.66813 2.07039 2.66815 2.07058 2.66829 2.07072 2.67154 2.07103 2.67157 2.07103 2.67152 2.07105 2.67415 2.07088 2.67423 2.07087 2.67419 2.07086 2.07071 2.07070 2.07069 1.97019 1.96863 1.97096 1.84683 1.84841 1.84812 1.95791 1.82011 1.88454 1.95487 1.95358 1.88611 1.95754 1.81932 1.88574 1.95557 1.95292 1.88608 1.95916 1.82069 1.88307 1.95505 1.95273 1.88645 2.10810 2.09923 2.07584 2.10714 2.10025 2.07579 2.10686 2.10047 2.07584 2.10633 2.08768 2.08911 2.10647 2.08781 2.08882 2.10655 2.08761 2.08896 2.09953 2.08045 2.10295 2.09942 2.08000 2.10351 2.09930 2.08063 2.10303 2.09545 2.09152 2.09621 2.09542 2.09158 2.09618 2.09535 2.09161 2.09622 2.10204 2.08775 2.09339 2.10209 2.08774 2.09336 2.10211 2.08774 2.09333 2.08713 2.09739 2.09866 2.08713 2.09737 2.09869 2.08718 2.09736 2.09864 1.10564 -1.01359 -3.01678 -3.01643 1.14752 -0.85567 -1.05950 3.10445 1.10126 1.13053 -0.98884 -2.99214 -1.03156 3.13225 1.12896 -2.98870 1.17511 -0.82818 1.14001 -0.98049 -2.98370 -2.97851 1.18417 -0.81904 -1.02248 3.14020 1.13699 2.03552 -1.09984 -2.20768 0.94014 -0.08616 3.06166 2.05061 -1.08615 -2.19339 0.95304 -0.07187 3.07455 2.04377 -1.09110 -2.19776 0.95056 -0.07628 3.07204 3.13598 0.00774 -0.01176 -3.14000 -3.13800 0.02833 0.00971 -3.10715 3.13552 0.00739 -0.01084 -3.13897 -3.13759 0.02823 0.00875 -3.10862 3.13763 0.00875 -0.01059 -3.13948 -3.13970 0.02498 0.00850 -3.11000 0.00575 -3.13289 3.13399 -0.00465 0.00517 -3.13341 3.13330 -0.00529 0.00547 -3.13299 3.13435 -0.00411 -0.00169 -3.14021 3.11484 -0.02368 -0.00102 -3.14001 3.11602 -0.02298 -0.00132 -3.14044 3.11688 -0.02224 0.00243 -3.13938 3.14107 -0.00074 0.00270 -3.13924 3.14128 -0.00066 0.00186 -3.13936 3.14032 -0.00091 -0.00445 3.13736 3.13407 -0.00731 -0.00476 3.13718 3.13422 -0.00702 -0.00392 3.13730 3.13519 -0.00677 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000010 0.008991 0.002233 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.321714e-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 1 1 1 1 3 3 3 4 4 4 5 5 5 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 18 19 19 20 20 21 22 23 2 3 4 5 6 24 25 7 26 27 8 28 29 9 12 10 13 11 14 15 30 16 31 17 32 18 33 19 34 20 35 21 36 22 37 23 38 21 39 22 40 23 41 42 43 44 1.6238 1.9069 1.9075 1.9065 1.5148 1.1054 1.1047 1.5148 1.1053 1.1047 1.515 1.1053 1.1047 1.4187 1.4219 1.4187 1.422 1.4187 1.422 1.4139 1.0975 1.4138 1.0974 1.4138 1.0975 1.4119 1.0956 1.4119 1.0957 1.412 1.0958 1.4137 1.0959 1.4137 1.0959 1.4137 1.096 1.4151 1.0959 1.4151 1.0959 1.4151 1.0959 1.0958 1.0958 1.0958 -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 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 4 1 1 1 6 6 24 1 1 1 7 7 26 1 1 1 8 8 28 3 3 9 4 4 10 5 5 11 6 6 15 7 7 16 8 8 17 6 6 18 7 7 19 8 8 20 9 9 21 10 10 22 11 11 23 12 12 21 13 13 22 14 14 23 15 15 18 16 16 19 17 17 20 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 5 4 5 5 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 9 12 12 10 13 13 11 14 14 15 30 30 16 31 31 17 32 32 18 33 33 19 34 34 20 35 35 21 36 36 22 37 37 23 38 38 21 39 39 22 40 40 23 41 41 18 42 42 19 43 43 20 44 44 112.8909 112.7941 112.9367 105.8135 105.9068 105.873 112.1973 104.2871 107.969 112.0068 111.9268 108.0575 112.1686 104.235 108.0419 112.0436 111.8998 108.0568 112.2606 104.3287 107.8838 112.0126 111.8778 108.0831 120.78 120.281 118.9381 120.7358 120.3303 118.9333 120.7091 120.3517 118.9381 120.6832 119.615 119.6974 120.6917 119.6225 119.6813 120.6958 119.612 119.6883 120.2927 119.2007 120.4912 120.2895 119.1778 120.518 120.2796 119.2102 120.4968 120.06 119.8356 120.1042 120.0593 119.8393 120.1011 120.0545 119.8406 120.1046 120.4387 119.618 119.943 120.4393 119.619 119.9415 120.4426 119.6178 119.9394 119.584 120.1708 120.2452 119.584 120.1695 120.2466 119.5866 120.1696 120.2438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D113 D114 D115 D116 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 24 24 25 25 1 1 26 26 27 27 1 1 28 28 29 29 3 3 12 12 3 3 9 9 4 4 13 13 4 4 10 10 5 5 14 14 5 5 11 11 6 6 30 30 7 7 31 31 8 8 32 32 6 6 33 33 7 7 34 34 8 8 35 35 9 9 36 36 10 10 37 37 11 11 38 38 12 12 39 39 13 13 40 40 14 14 41 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 1 3 3 3 3 3 3 4 4 4 4 4 4 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 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 18 18 18 18 19 19 19 19 20 20 20 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 22 22 22 22 23 23 23 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 9 12 9 12 9 12 10 13 10 13 10 13 11 14 11 14 11 14 15 30 15 30 18 33 18 33 16 31 16 31 19 34 19 34 17 32 17 32 20 35 20 35 21 36 21 36 22 37 22 37 23 38 23 38 21 39 21 39 22 40 22 40 23 41 23 41 18 42 18 42 19 43 19 43 20 44 20 44 15 42 15 42 16 43 16 43 17 44 17 63.2335 -58.2019 -172.9643 -172.9408 65.6238 -49.1386 -60.8362 177.7284 62.966 64.7527 -56.6786 -171.4468 -59.1338 179.4349 64.6667 -171.262 67.3067 -47.4615 65.2211 -56.2825 -171.0571 -170.7378 67.7586 -47.016 -58.6749 179.8216 65.047 116.6964 -62.9577 -126.4062 53.9397 -4.8662 175.4798 117.4209 -62.2921 -125.7422 54.5448 -4.1961 176.091 117.1681 -62.4556 -125.8361 54.5402 -4.2941 176.0823 179.6606 0.4269 -0.6808 -179.9145 -179.7773 1.6427 0.5623 -178.0177 179.6583 0.4313 -0.6247 -179.8517 -179.7768 1.6131 0.5051 -178.105 179.7597 0.4872 -0.6113 -179.8839 -179.8782 1.4483 0.4915 -178.1819 0.332 -179.4986 179.565 -0.2656 0.3 -179.5319 179.5265 -0.3053 0.3147 -179.5063 179.5868 -0.2343 -0.0969 -179.921 178.4646 -1.3595 -0.0624 -179.9096 178.5288 -1.3184 -0.0769 -179.9337 178.5793 -1.2775 0.1431 -179.8741 179.9732 -0.044 0.1513 -179.8674 179.9827 -0.036 0.1086 -179.8718 179.9291 -0.0512 -0.2597 179.7575 179.5638 -0.419 -0.2692 179.7495 179.5775 -0.4038 -0.2265 179.7538 179.6298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 299.1978609999998 AuxInfo=1/0/N:21,22,23,15,18,16,19,17,20,9,12,10,13,11,14,3,4,5,6,7,8,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.1,23.4/rA:44P4O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s5;s6;s7;s8;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s18;s16s19;s17s20;s3;s3;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.501202 0.000000 1.780739 2.740774 0.000000 1.780688 2.740766 2.839620 0.000000 1.780810 2.740813 2.839563 2.839605 0.000000 2.749886 3.236159 1.501956 4.213571 3.357807 0.000000 2.749674 3.307462 3.266949 1.501847 4.207812 4.676289 0.000000 2.749759 3.236094 4.213383 3.357695 1.501834 4.747622 4.792647 0.000000 3.540238 4.190033 2.500195 5.014943 3.444312 1.389817 5.730013 4.836656 0.000000 3.540160 4.298228 3.353140 2.500214 4.949209 4.764589 1.389967 5.788802 5.800496 0.000000 3.540172 4.190024 5.014858 3.444320 2.500157 5.809042 4.884552 1.389799 5.919853 5.885829 0.000000 3.540576 3.468012 2.500332 5.015263 4.421805 1.389724 5.203149 5.656390 2.416077 5.307274 6.799860 0.000000 3.540465 3.531506 4.291705 2.500268 5.066448 5.543290 1.389692 5.390740 6.706764 2.416138 5.475335 5.802306 0.000000 3.540634 3.468117 5.015236 4.421845 2.500318 5.250965 5.729588 1.389805 5.312293 6.823406 2.416030 5.921814 6.097272 0.000000 4.750706 5.124942 3.782001 6.333049 4.561124 2.407091 7.013402 5.813561 1.394870 7.088319 6.999005 2.789821 7.897549 6.035458 0.000000 4.750510 5.255113 4.429974 3.781909 6.277517 5.699101 2.407116 7.094328 6.836635 1.394804 7.193085 5.992403 2.789767 8.052713 8.039647 0.000000 4.750645 5.124950 6.332987 4.561081 3.782014 7.082843 5.891191 2.407199 7.191105 6.998185 1.394888 7.984616 6.252033 2.789862 8.186161 8.236705 0.000000 4.750993 4.553756 3.782073 6.333335 5.337871 2.406981 6.590008 6.511473 2.789685 6.690737 7.757561 1.394909 7.145532 6.578360 2.415902 7.335242 8.891338 0.000000 4.750830 4.649171 5.176855 3.781992 6.370438 6.364494 2.406967 6.773561 7.620672 2.789681 6.861363 6.434999 1.394908 7.447602 8.761470 2.415812 7.613071 7.752383 0.000000 4.750894 4.553717 6.333193 5.337760 3.781960 6.632746 6.608665 2.406989 6.699736 7.803150 2.789554 7.251436 6.803294 1.394826 7.379210 8.997102 2.415883 7.883563 8.145363 0.000000 5.252484 5.277850 4.281332 6.898411 5.396167 2.779377 7.381409 6.580330 2.415894 7.470196 7.845616 2.416075 8.087669 6.629824 1.394742 8.256419 8.982510 1.394879 8.819064 7.942649 0.000000 5.252304 5.402519 5.234788 4.281277 6.888511 6.432948 2.779430 7.517689 7.678164 2.415898 7.613059 6.521544 2.416080 8.324737 8.825859 1.394719 8.505070 7.840488 1.394844 9.147572 8.896914 0.000000 5.252369 5.277806 6.898286 5.396042 4.281266 7.435736 6.679352 2.779432 7.525417 7.880178 2.415790 8.180851 6.873202 2.416070 8.351381 9.080016 1.394674 8.946559 8.221530 1.394913 9.025009 9.230170 0.000000 2.388682 3.047070 1.095166 3.024437 3.800453 2.112561 2.910089 5.065735 3.324378 2.746894 5.776256 2.605255 3.833966 5.844186 4.476604 3.587870 7.052886 3.971886 4.475091 7.108552 4.733063 4.371899 7.637137 0.000000 2.387494 3.650869 1.096851 3.002923 2.987548 2.137152 3.528821 4.413932 2.642503 3.359562 5.023254 3.340100 4.763269 5.414976 4.008028 4.520400 6.402847 4.498573 5.642288 6.714441 4.763492 5.541503 7.135881 1.746493 0.000000 2.385784 2.992422 3.804783 1.096057 3.083920 5.068416 2.125808 3.076865 5.804487 3.333755 2.891784 5.820017 2.624460 4.057294 7.075558 4.489113 3.778897 7.088353 3.990849 4.730568 7.638054 4.749642 4.613872 4.045082 4.011788 0.000000 2.384235 3.646152 3.049327 1.096958 2.936806 4.459886 2.132654 3.554106 5.048075 2.633689 3.416973 5.469572 3.338679 4.814865 6.424762 3.999920 4.621103 6.760969 4.495504 5.732384 7.168745 4.757727 5.652094 3.349547 2.802794 1.745907 0.000000 2.386736 3.046892 3.019424 3.798964 1.095271 3.010950 5.052461 2.116649 2.797551 5.705429 3.327550 4.023166 5.880937 2.610919 3.706292 6.986715 4.480820 4.700637 7.130843 3.977553 4.568534 7.613357 4.738276 4.061503 3.250565 4.114187 3.926074 0.000000 2.387178 3.650618 3.002255 2.987422 1.096774 3.657478 4.369209 2.137395 3.545281 4.890546 2.642978 4.909606 5.430630 3.340344 4.751714 6.270188 4.008562 5.840677 6.699993 4.498831 5.775004 7.057025 4.763897 3.977486 2.735243 3.344791 2.667912 1.744507 0.000000 3.596636 4.543530 2.718678 4.865430 3.110926 2.160962 5.750996 4.506479 1.086372 5.802331 5.440327 3.405145 6.856542 5.164692 2.146978 6.953858 6.740065 3.875989 7.855001 6.519484 3.395667 7.897664 7.202812 3.674302 2.467406 5.622965 4.684426 2.556091 2.908668 0.000000 3.596659 4.645586 3.077856 2.718953 4.751507 4.481077 2.161174 5.750101 5.335396 1.086283 5.844557 5.227290 3.405215 6.891672 6.653885 2.146733 7.060913 6.567504 3.875894 7.949283 7.183746 3.395496 8.023205 2.635821 2.749625 3.678389 2.456769 5.458338 4.481413 5.204093 0.000000 3.595468 4.542284 4.864564 3.109331 2.718428 5.841112 4.521561 2.160766 5.964005 5.361400 1.086364 6.939767 5.285079 3.405021 7.157953 6.686524 2.147076 7.989197 6.625543 3.875858 8.084862 7.230936 3.395626 5.571190 4.672742 2.675861 2.774196 3.675983 2.468083 5.376440 5.212999 0.000000 3.592155 3.275721 2.717645 4.862219 4.831883 2.160174 4.772096 5.964914 3.404769 4.887928 7.034644 1.086489 5.176029 6.228993 3.876263 5.389265 8.173626 2.147997 5.651942 7.491460 3.396527 5.750758 8.374121 2.428048 3.678989 5.646678 5.461072 4.626164 5.385238 4.310055 5.005358 7.162476 0.000000 3.591806 3.289796 4.714174 2.717228 4.962844 5.858747 2.159894 5.009161 6.971687 3.404695 5.082106 6.086641 1.086484 5.541733 8.111867 3.876207 5.675908 7.365240 2.148233 6.090868 8.283960 3.396669 6.152383 4.434344 5.278192 2.447361 3.680240 5.775977 5.476657 7.128634 4.309981 5.072030 5.490380 0.000000 3.592246 3.275932 4.862182 4.831910 2.717519 4.804652 6.032307 2.160090 4.836340 7.066962 3.404606 5.310311 6.379786 1.086396 5.369600 8.246956 3.876212 5.800215 7.666482 2.147919 5.827481 8.510583 3.396482 5.692354 5.394994 4.644500 5.309851 2.433399 3.678943 4.867750 7.135631 4.309776 5.673656 5.862498 0.000000 5.539768 6.001966 4.652745 7.081151 5.050385 3.392292 7.874569 6.222372 2.154135 7.940233 7.367157 3.875930 8.818120 6.416919 1.086109 8.945735 8.514941 3.400137 9.733367 7.707442 2.153991 9.791422 8.664168 5.422904 4.709943 7.783463 7.064890 4.122910 5.118471 2.469770 7.421575 7.526683 4.962368 9.011804 5.770598 0.000000 5.539502 6.142241 4.930420 4.652582 6.997710 6.113910 3.392258 7.925941 7.186301 2.153957 8.026185 6.403327 3.875842 8.934802 8.351002 1.086075 9.123810 7.687597 3.400041 9.932448 8.571261 2.153964 10.018000 4.046828 4.875410 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7.540773 6.823424 3.447764 8.327390 8.132858 3.916305 7.467934 6.810866 2.173496 8.990141 9.234380 3.438575 8.196840 8.092832 1.095854 8.933563 9.220211 2.179765 7.683023 7.638919 4.865043 6.225761 4.937921 5.603940 8.637426 8.411215 5.013755 7.070029 5.970848 2.509788 9.738678 10.227162 4.347232 8.397745 8.335730 0.000000 6.426575 6.489183 5.456573 8.214209 6.334401 3.941807 8.752871 7.588810 3.443392 9.343567 8.685557 3.446370 8.985258 7.912374 2.180925 10.105971 9.894181 2.182954 9.771801 9.221492 1.095770 10.310614 10.137470 5.956241 5.959765 8.843038 8.407460 5.412732 6.491206 4.347137 9.410985 8.720110 4.354203 8.734277 7.301978 2.514132 10.710749 10.760705 2.514031 10.140411 9.644705 0.000000 6.426795 6.515659 6.293964 5.456602 8.209594 7.522885 3.941853 8.766917 8.628705 3.443264 9.348380 7.818127 3.446435 9.023055 9.820213 2.180925 10.123645 9.114689 2.183010 9.820190 10.040829 1.095768 10.348376 5.351394 6.469786 5.957048 5.958775 8.840021 8.384089 8.685173 4.346821 9.397367 7.200551 4.354621 8.781497 10.693391 2.514074 10.721885 9.523018 2.514070 10.203821 11.051318 0.000000 6.427403 6.528989 8.208932 6.285217 5.456711 8.786314 7.535452 3.941750 9.358963 8.615569 3.443145 9.068745 7.875165 3.446485 10.151087 9.823181 2.180892 9.880222 9.179238 2.182955 10.399255 10.078807 1.095761 8.835041 8.370485 5.356887 6.425302 5.957740 5.958277 9.387577 8.640481 4.346816 8.832404 7.283789 4.354507 10.742513 10.680885 2.514105 10.279542 9.613297 2.513964 11.155749 11.095864 0.000000 0.2056675 0.2026258 0.1184095 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= 266 266 266 266 266 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 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= 17020 NPrTT= 85623 LenC2= 14654 LenP2D= 44846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.06D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 263 263 263 263 263 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1227.38995990713 -1227.25273189972 0.137228007405 -1227.71464258221 -0.461910682491 -1227.89187223876 -0.177229656550 -1227.96189640362 -0.070024164853 -1227.96373821024 -0.001841806626 -1227.96539164983 -0.001653439592 -1227.96547729220 -0.000085642363 -1227.96548769408 -0.000010401886 -1227.96549073790 -0.000003043813 -1227.96538675925 0.000103978647 -1227.96538722410 -0.000000464849 -1227.96538759948 -0.000000375379 -1227.96538802743 -0.000000427955 -1227.96538804508 -0.000000017646 -1227.96538804606 -0.000000000979 -1227.96538804636 -0.000000000304 -1227.96538804641 -0.000000000049 -1227.96538805 18 1.224264983123e+03 -6.793900132052e+03 2.381085345593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.25184675e-02 -5.92403913e-02 1.39607495e+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 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 1 0.001946835 -0.001525973 0.052912858 -0.004032787 0.004417327 -0.119923977 0.033236723 0.025254706 0.022252665 0.006523046 -0.041441574 0.021976074 -0.037353135 0.014584077 0.024974255 0.001301307 -0.022547863 0.007808408 -0.022002315 0.007125650 0.006386701 0.018712612 0.012191942 0.008075038 -0.008377481 0.008658444 0.007924770 0.011141294 0.002932992 0.008749403 -0.002808673 -0.012083398 0.006878853 0.007903617 0.001771380 -0.012778524 -0.001547723 -0.007320781 -0.013421431 -0.005845103 0.007019621 -0.012060781 -0.007325566 0.007547417 0.007090161 0.009699841 0.002750525 0.007768077 -0.002498811 -0.010616007 0.006344695 0.005320730 0.003387227 -0.009331219 0.001189954 -0.005754287 -0.009834166 -0.005958334 0.003582033 -0.008949058 -0.001444129 0.013043592 -0.003958291 0.012375510 -0.004378157 -0.003795452 -0.010589738 -0.007376230 -0.004305879 0.002632088 -0.007510785 -0.003483672 -0.001488471 -0.001660147 0.006481822 -0.006632842 0.001088714 -0.004182233 -0.001070316 0.001740755 0.006577399 0.004459415 0.006207426 -0.003783642 0.002486088 -0.001084608 0.006438861 -0.001920197 -0.003390274 0.006013763 -0.002465234 0.002998485 0.005987609 0.004099928 -0.000624020 0.005889558 0.001976808 -0.005423788 -0.002122481 -0.005643320 0.000814843 -0.002239945 0.003689884 0.004627675 -0.001817870 -0.003618226 0.004389995 0.003721676 0.005382409 0.001015374 0.004009042 -0.001937636 -0.005624663 0.003302145 0.002985995 0.002123857 -0.005439619 0.000773014 -0.003377708 -0.005567235 -0.003419943 0.001971140 -0.005168495 -0.000634176 0.006462690 -0.001763318 0.006161814 -0.002312222 -0.001645794 -0.005384757 -0.003655402 -0.001990751 0.119923977 0.014927495 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1228.01228206071 -1228.01237861551 -0.000096554800 -1228.01217153650 0.000207079011 -1228.01216947808 0.000002058418 -1228.01217256644 -0.000003088357 -1228.01217255504 0.000000011398 -1228.01217259617 -0.000000041135 -1228.01217260427 -0.000000008096 -1228.01217260489 -0.000000000619 -1228.01217260488 0.000000000009 -1228.01217260489 -0.000000000012 -1228.01217260 11 1.222172553542e+03 -6.686231076112e+03 2.328551233869e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.423643 -18.704940 -9.923218 -9.922934 -9.922636 -9.919607 -9.919379 -9.919346 -9.909145 -9.908910 -9.908672 -9.908472 -9.908239 -9.907931 -9.906580 -9.906360 -9.906033 -9.905592 -9.905330 -9.904932 -9.900822 -9.900453 -9.900148 -6.399021 -4.615284 -4.614371 -4.614364 -0.845087 -0.780218 -0.779433 -0.779087 -0.722862 -0.705931 -0.705640 -0.674264 -0.673997 -0.673649 -0.652670 -0.625047 -0.624772 -0.547560 -0.546913 -0.546570 -0.542973 -0.528701 -0.528368 -0.492485 -0.461870 -0.461541 -0.453908 -0.423008 -0.419980 -0.419718 -0.412375 -0.412053 -0.405991 -0.388306 -0.388104 -0.375694 -0.373296 -0.372944 -0.371157 -0.367215 -0.361904 -0.361695 -0.349947 -0.349384 -0.325172 -0.313383 -0.313188 -0.305808 -0.302805 -0.302491 -0.300677 -0.299028 -0.298668 -0.295049 -0.229515 -0.228298 -0.227996 -0.226094 -0.220191 -0.219778 -0.192743 -0.192672 -0.050984 -0.039816 -0.039524 -0.039049 -0.036896 -0.036618 0.029459 0.049785 0.050488 0.052504 0.074477 0.086689 0.087274 0.098560 0.098688 0.100128 0.107447 0.122940 0.124161 0.129963 0.130218 0.132023 0.139095 0.139153 0.140824 0.144845 0.145172 0.154097 0.161845 0.162184 0.167457 0.173334 0.173827 0.179627 0.182095 0.182229 0.196974 0.204992 0.205011 0.227324 0.229144 0.229380 0.233154 0.260584 0.260918 0.262371 0.269989 0.270218 0.276048 0.282023 0.282611 0.283171 0.294953 0.299634 0.300144 0.314703 0.314943 0.320294 0.332120 0.336204 0.336365 0.339954 0.340354 0.346585 0.357969 0.358059 0.364368 0.366737 0.366983 0.371479 0.371659 0.374728 0.388382 0.392150 0.392285 0.392966 0.397802 0.400992 0.401819 0.416088 0.417263 0.417633 0.422590 0.431060 0.431335 0.436170 0.449159 0.449646 0.451529 0.460442 0.461371 0.481804 0.481907 0.485611 0.491680 0.504332 0.505009 0.515383 0.525301 0.526258 0.591766 0.598111 0.604476 0.605096 0.613916 0.614870 0.623738 0.624205 0.624452 0.642190 0.657587 0.657975 0.661767 0.669871 0.701090 0.702268 0.709468 0.710766 0.720768 0.723539 0.760368 0.762878 0.792814 0.821730 0.823434 0.854692 0.855812 0.859165 0.907654 0.913430 0.913551 0.919750 0.920282 0.921359 0.934670 0.955003 0.957469 0.984084 0.987872 0.987989 1.019748 1.020302 1.031825 1.053719 1.058954 1.059286 1.104926 1.114474 1.115605 1.149047 1.151759 1.169856 1.176917 1.177571 1.195932 1.232822 1.247082 1.249235 1.314820 1.316351 1.324882 1.326030 1.342158 1.378551 1.489313 1.489644 1.497171 1.575741 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74226 1.22726 0.95497 1.02588 0.99330 0.47898 1.83033 1.83033 1.83093 0.16551 0.16551 0.16461 0.57053 0.57048 0.58087 0.37452 0.37427 0.09791 1.13269 0.85914 0.95595 1.02706 1.19971 1.20020 0.91524 0.51605 0.51586 0.35243 1.17421 0.81411 0.70118 0.86066 0.90229 0.87958 0.92109 0.23094 0.10437 0.27963 1.17421 0.81411 0.70120 0.86027 0.90662 0.87209 0.92417 0.14660 0.18173 0.28497 1.17421 0.81411 0.70126 0.85980 0.86219 0.91913 0.92192 0.12284 0.21175 0.27809 1.17440 0.81402 0.75278 0.39059 0.77999 0.87740 0.92216 0.19902 -0.16239 -0.24049 1.17440 0.81402 0.75278 0.39107 0.87218 0.78422 0.92307 -0.14257 0.18580 -0.24576 1.17440 0.81402 0.75281 0.39096 0.83289 0.82416 0.92236 0.00453 0.03455 -0.24216 1.17440 0.81406 0.75204 0.54841 0.77161 0.91258 0.92442 0.25046 0.08271 0.20354 1.17440 0.81406 0.75204 0.54841 0.89892 0.78387 0.92589 0.09989 0.23397 0.20335 1.17440 0.81406 0.75206 0.54822 0.85418 0.82919 0.92537 0.15172 0.18052 0.20463 1.17440 0.81403 0.75347 0.56559 0.75566 0.92928 0.92502 0.23324 0.07696 0.12132 1.17440 0.81403 0.75322 0.56636 0.91480 0.76918 0.92633 0.11254 0.19913 0.12169 1.17440 0.81403 0.75315 0.56651 0.85512 0.83019 0.92499 0.12185 0.19305 0.11897 1.17442 0.81415 0.75580 0.51712 0.76105 0.91652 0.92507 0.24452 0.06529 0.04935 1.17442 0.81415 0.75583 0.51723 0.90295 0.77309 0.92659 0.08903 0.22249 0.04699 1.17442 0.81415 0.75585 0.51731 0.85056 0.82654 0.92555 0.13250 0.18001 0.04591 1.17442 0.81414 0.75604 0.52540 0.75422 0.91196 0.93593 0.23915 -0.01009 0.12929 1.17442 0.81414 0.75602 0.52578 0.89709 0.76741 0.93752 0.01325 0.21634 0.12844 1.17442 0.81414 0.75604 0.52569 0.84592 0.81904 0.93700 0.09332 0.13393 0.13049 1.17442 0.81417 0.75519 0.53363 0.76066 0.93225 0.90869 0.24124 0.13915 -0.01819 1.17442 0.81417 0.75517 0.53376 0.91589 0.77572 0.90998 0.14536 0.23701 -0.02013 1.17442 0.81417 0.75518 0.53382 0.86095 0.83128 0.90941 0.18574 0.19448 -0.01820 0.50150 0.19771 0.50736 0.24867 0.50145 0.19773 0.50734 0.24876 0.50147 0.19800 0.50739 0.24964 0.51698 0.25524 0.51699 0.25483 0.51699 0.25487 0.50986 0.20712 0.50973 0.20543 0.50981 0.20593 0.51614 0.25847 0.51613 0.25840 0.51611 0.25832 0.51573 0.25586 0.51572 0.25573 0.51571 0.25564 0.51586 0.25559 0.51584 0.25549 0.51584 0.25543 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 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 H 1.021545 -0.674350 -0.868065 -0.865974 -0.865298 0.492523 0.490796 0.491467 -0.434238 -0.434803 -0.434351 -0.348978 -0.351677 -0.352253 -0.223288 -0.222763 -0.222802 -0.230479 -0.230404 -0.229983 -0.241208 -0.241345 -0.241242 0.300792 0.243964 0.300816 0.243902 0.300521 0.242964 0.227773 0.228181 0.228141 0.283022 0.284841 0.284263 0.225386 0.225477 0.225569 0.228412 0.228546 0.228650 0.228548 0.228669 0.228733 0.00000 -1.56432104e-02 -4.23557735e-02 1.44561461e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0398 -0.1077 3.6744 3.6762 -137.9153 -138.0170 -134.1634 0.1073 -0.2897 -0.1261 -1.2167 -1.3184 2.5351 0.1073 -0.2897 -0.1261 12.3077 81.4998 10.4417 -14.0499 -80.6745 -13.1530 -0.4949 -0.8107 -9.8278 -1.7041 -5709.7606 -5684.8551 -1022.8622 -25.6240 30.8439 -15.0535 -39.2606 -0.6490 -25.7967 -1896.3828 -1058.1737 -1057.1915 -8.1331 -33.5837 -7.9657 0 -1228.0121726 4.206E-9 2.01E-5 -0.9046037,-0.9802072,1.8848109,0.0797704,-0.2153714,-0.0937558 C01 [X(C21H21O1P1)] -0.0156432 -0.0423558 1.4456146 @ -0.000023371 -0.000030644 -0.000157141 -0.000001851 -0.000002743 0.000130092 0.000036009 0.000007949 0.000030395 -0.000029031 0.000007122 0.000021202 -0.000018888 0.000015889 0.000017445 -0.000005531 -0.000014983 0.000014167 0.000015531 0.000003957 -0.000007858 0.000013251 0.000011409 0.000014928 -0.000003333 0.000000315 -0.000003161 -0.000020039 -0.000012648 0.000006227 -0.000001113 -0.000012980 -0.000006853 0.000002406 0.000014056 -0.000004475 0.000026371 0.000005123 -0.000018597 -0.000008266 0.000001273 -0.000006358 -0.000000415 0.000003522 0.000000814 0.000010371 -0.000000796 -0.000008649 0.000001719 -0.000000568 -0.000003661 0.000001659 -0.000009875 -0.000000754 -0.000010359 0.000006497 0.000006897 0.000006102 0.000003870 -0.000005714 -0.000003084 0.000002305 0.000009398 0.000001486 -0.000005705 0.000006822 -0.000002028 0.000000344 0.000000681 -0.000009295 0.000008920 -0.000013381 0.000003894 -0.000002932 -0.000003660 0.000009237 -0.000011550 -0.000007109 0.000007475 0.000005391 -0.000003354 0.000013045 -0.000002343 -0.000008724 -0.000004776 0.000002411 -0.000006071 0.000002302 -0.000000855 0.000003933 0.000001463 0.000000242 -0.000001250 -0.000001066 0.000002824 0.000000595 0.000002218 0.000000432 0.000002760 -0.000009208 -0.000000462 0.000001796 -0.000002532 0.000001874 0.000000094 -0.000000732 -0.000002092 0.000004296 -0.000002779 -0.000002667 0.000000889 0.000000015 -0.000000289 -0.000001623 0.000001080 0.000003067 0.000003434 0.000001522 0.000001906 -0.000003003 -0.000000410 0.000002436 -0.000001439 0.000001543 0.000000322 0.000002739 -0.000001028 0.000000579 -0.000003309 0.000000435 0.000000093 -0.000003461 299.1978609999998 AuxInfo=1/0/N:21,22,23,15,18,16,19,17,20,9,12,10,13,11,14,3,4,5,6,7,8,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.1,23.4/rA:44P4O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s5;s6;s7;s8;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s18;s16s19;s17s20;s3;s3;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000099393 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C21H21OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.1978609999998 0 1 AuxInfo=1/0/N:21,22,23,15,18,16,19,17,20,9,12,10,13,11,14,3,4,5,6,7,8,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.1,23.4/rA:44P4O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s5;s6;s7;s8;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s18;s16s19;s17s20;s3;s3;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9376.inp" -scrdir="/scratch/" chk=000099393-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 000099393 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 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 1 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000172 0.000056 0.096485 0.026109 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.703388e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1907.4951183307 280 648 280 85 85 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 0 299.1978609999998 AuxInfo=1/0/N:21,22,23,15,18,16,19,17,20,9,12,10,13,11,14,3,4,5,6,7,8,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.1,23.4/rA:44P4O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s5;s6;s7;s8;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s18;s16s19;s17s20;s3;s3;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.623833 0.000000 1.906937 2.946561 0.000000 1.907473 2.945385 3.042583 0.000000 1.906504 2.946960 3.043681 3.043432 0.000000 2.848431 3.463024 1.514779 4.408901 3.439906 0.000000 2.848414 3.475349 3.418403 1.514761 4.406669 4.872807 0.000000 2.849239 3.483794 4.407126 3.416130 1.514966 4.900166 4.878340 0.000000 3.912215 4.738484 2.550824 5.352228 3.939912 1.418688 5.945009 5.437281 0.000000 3.917972 4.760042 3.933547 2.550257 5.342877 5.426807 1.418698 5.935273 6.322883 0.000000 3.916342 4.767270 5.337676 3.928806 2.550077 5.958611 5.426481 1.418670 6.318306 6.298634 0.000000 3.371802 3.291993 2.547212 5.110564 4.095140 1.421855 5.461572 5.383730 2.446715 6.201762 6.628082 0.000000 3.365775 3.301851 4.049458 2.547932 5.114861 5.320176 1.421979 5.488617 6.576966 2.446771 6.228618 5.555891 0.000000 3.369372 3.315678 5.120594 4.046256 2.548361 5.506260 5.335642 1.421953 6.229728 6.579951 2.446786 5.644010 5.599059 0.000000 5.068699 5.634275 3.851851 6.660105 4.914675 2.461535 7.265376 6.332275 1.413947 7.694298 7.261754 2.828375 7.781188 6.991931 0.000000 5.073088 5.660485 4.896075 3.851412 6.650911 6.302358 2.461533 7.262024 7.245190 1.413814 7.676456 6.941214 2.828453 7.795468 8.564440 0.000000 5.072013 5.670299 6.646378 4.888911 3.851351 7.284279 6.306030 2.461515 7.694499 7.221367 1.413764 7.843314 6.980746 2.828577 8.589582 8.550741 0.000000 4.659840 4.482755 3.845067 6.463661 5.034986 2.457735 6.872252 6.281749 2.820618 7.592142 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2.514074 10.721885 9.523018 2.514070 10.203820 11.051318 0.000000 6.427402 6.528989 8.208932 6.285218 5.456711 8.786313 7.535452 3.941749 9.358963 8.615568 3.443145 9.068744 7.875164 3.446485 10.151086 9.823180 2.180892 9.880221 9.179237 2.182954 10.399254 10.078807 1.095760 8.835040 8.370485 5.356886 6.425301 5.957740 5.958277 9.387577 8.640481 4.346815 8.832404 7.283788 4.354507 10.742513 10.680885 2.514106 10.279541 9.613297 2.513963 11.155748 11.095863 0.000000 C21H21OP 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 0 299.1978609999998 AuxInfo=1/0/N:21,22,23,15,18,16,19,17,20,9,12,10,13,11,14,3,4,5,6,7,8,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.1,23.4/rA:44P4O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s5;s6;s7;s8;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s18;s16s19;s17s20;s3;s3;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2056676 0.2026258 0.1184095 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= 17020 NPrTT= 85623 LenC2= 14654 LenP2D= 44846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.06D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 263 263 263 263 263 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1227.46827513327 -1227.13112668265 0.337148450622 -1227.65383635146 -0.522709668813 -1227.96879997422 -0.314963622759 -1228.00711748070 -0.038317506479 -1228.00968305311 -0.002565572411 -1228.01182714875 -0.002144095641 -1228.01214707052 -0.000319921768 -1228.01218351007 -0.000036439546 -1228.01219561619 -0.000012106120 -1228.01218759591 0.000008020279 -1228.01219503625 -0.000007440341 -1228.01219097971 0.000004056534 -1228.01219586658 -0.000004886862 -1228.01219603319 -0.000000166614 -1228.01219603470 -0.000000001506 -1228.01219603482 -0.000000000125 -1228.01219603489 -0.000000000069 -1228.01219603 18 1.222172380939e+03 -6.686230777185e+03 2.328551081881e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257662 IEndB= 257662 NGot= 402653184 MDV= 402490843 LenX= 402490843 LenY= 402412002 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= 402652460 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 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= 1.66D-14 1.00D-09 XBig12= 5.24D+02 7.85D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 1.06D+02 1.75D+00. 132 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 3.71D-01 6.06D-02. 132 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 1.21D-04 1.06D-03. 86 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 2.71D-08 1.66D-05. 9 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 3.80D-12 2.02D-07. 3 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 1.66D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 626 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.141 -0.348 258.157 1.461 0.111 232.354 420.139 -0.861 417.404 4.775 0.426 553.793 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7043.100S 2017-06-28T10:31:22.000+02:00 -76.42365 -18.70494 -9.92321 -9.92293 -9.92264 -9.91961 -9.91939 -9.91934 -9.90914 -9.90892 -9.90867 -9.90847 -9.90825 -9.90793 -9.90658 -9.90637 -9.90604 -9.90559 -9.90533 -9.90493 -9.90082 -9.90046 -9.90015 -6.39903 -4.61529 -4.61438 -4.61437 -0.84509 -0.78022 -0.77943 -0.77909 -0.72286 -0.70593 -0.70564 -0.67426 -0.67400 -0.67365 -0.65267 -0.62505 -0.62477 -0.54756 -0.54691 -0.54657 -0.54297 -0.52870 -0.52837 -0.49249 -0.46187 -0.46155 -0.45391 -0.42301 -0.41998 -0.41972 -0.41237 -0.41205 -0.40599 -0.38831 -0.38810 -0.37569 -0.37330 -0.37294 -0.37116 -0.36721 -0.36190 -0.36169 -0.34995 -0.34938 -0.32517 -0.31339 -0.31319 -0.30581 -0.30281 -0.30249 -0.30068 -0.29903 -0.29867 -0.29505 -0.22951 -0.22830 -0.22799 -0.22609 -0.22019 -0.21978 -0.19275 -0.19267 -0.05098 -0.03981 -0.03953 -0.03904 -0.03690 -0.03662 0.02945 0.04977 0.05050 0.05250 0.07448 0.08668 0.08728 0.09855 0.09868 0.10013 0.10744 0.12294 0.12417 0.12996 0.13023 0.13202 0.13910 0.13915 0.14082 0.14484 0.14518 0.15409 0.16184 0.16218 0.16746 0.17333 0.17383 0.17963 0.18210 0.18223 0.19698 0.20499 0.20500 0.22732 0.22914 0.22939 0.23315 0.26057 0.26093 0.26236 0.26999 0.27021 0.27605 0.28202 0.28260 0.28318 0.29493 0.29961 0.30013 0.31470 0.31495 0.32030 0.33213 0.33620 0.33637 0.33995 0.34036 0.34658 0.35798 0.35805 0.36437 0.36673 0.36697 0.37148 0.37167 0.37472 0.38839 0.39212 0.39229 0.39297 0.39776 0.40098 0.40179 0.41607 0.41726 0.41759 0.42257 0.43105 0.43132 0.43618 0.44917 0.44964 0.45153 0.46044 0.46138 0.48179 0.48190 0.48561 0.49168 0.50432 0.50500 0.51538 0.52529 0.52625 0.59177 0.59811 0.60448 0.60509 0.61391 0.61487 0.62374 0.62421 0.62444 0.64220 0.65761 0.65800 0.66176 0.66987 0.70108 0.70226 0.70945 0.71078 0.72076 0.72353 0.76037 0.76288 0.79282 0.82175 0.82343 0.85469 0.85581 0.85916 0.90765 0.91343 0.91355 0.91975 0.92028 0.92136 0.93466 0.95499 0.95747 0.98409 0.98787 0.98799 1.01974 1.02032 1.03182 1.05372 1.05894 1.05929 1.10491 1.11447 1.11560 1.14905 1.15176 1.16986 1.17692 1.17757 1.19594 1.23282 1.24709 1.24923 1.31483 1.31634 1.32488 1.32602 1.34215 1.37855 1.48930 1.48965 1.49717 1.57574 4.82712 4.86221 4.86307 6.41273 22.29362 22.33919 22.33993 22.53416 22.53451 22.53538 22.55328 22.55358 22.55484 22.62411 22.62459 22.62953 22.66500 22.66601 22.66698 22.68016 22.68264 22.68323 22.77266 22.77648 22.77689 41.53746 166.80985 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 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 H 1.021503 -0.674358 -0.868134 -0.865996 -0.865227 0.492362 0.490872 0.491466 -0.434202 -0.434711 -0.434358 -0.348903 -0.351803 -0.352175 -0.223240 -0.222828 -0.222854 -0.230466 -0.230472 -0.229923 -0.241259 -0.241250 -0.241248 0.300819 0.243962 0.300808 0.243895 0.300527 0.242957 0.227774 0.228168 0.228115 0.283034 0.284867 0.284274 0.225367 0.225497 0.225580 0.228410 0.228586 0.228631 0.228567 0.228631 0.228735 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 P O C C C C C C C C C C C C C C C C C C C C C 1.021503 -0.674358 -0.323353 -0.321293 -0.321744 0.492362 0.490872 0.491466 -0.206428 -0.206543 -0.206243 -0.065869 -0.066935 -0.067900 0.002126 0.002669 0.002726 -0.002056 -0.001886 -0.001292 -0.012692 -0.012619 -0.012513 0.00000 -2.88614569e-02 9.60180877e-03 -1.44604705e+00 2.60141246e+02 -3.48184922e-01 2.58156743e+02 1.46073010e+00 1.10870702e-01 2.32354136e+02 -4.0193 -0.0014 -0.0012 0.0007 6.1341 6.7468 20.5000 21.2697 23.0092 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 20.1833 21.1914 22.9936 29.5218 30.9448 37.4491 70.3715 79.1461 83.4606 136.8360 137.4815 182.5489 216.3952 217.5352 226.2834 294.9019 296.9556 316.7116 361.4160 362.9120 403.1145 403.2766 404.4288 452.0495 476.2621 476.4599 545.3512 571.2568 571.7005 603.6084 614.9088 614.9596 620.4081 674.7018 675.4466 700.9537 702.4362 703.8644 763.0031 763.1955 764.0271 795.6102 807.8079 808.1076 848.9143 851.4439 852.4331 856.0061 858.0636 858.7420 920.8291 926.7070 929.0346 960.2221 973.7246 976.3147 977.4862 988.8948 988.9457 989.0194 995.6415 997.2007 997.9989 1027.5930 1027.7697 1028.0106 1070.3210 1070.7512 1079.0954 1129.6140 1129.7801 1153.0233 1172.5608 1172.6434 1172.8386 1191.5439 1191.9499 1193.1802 1206.0855 1206.2553 1208.0285 1231.2766 1233.1362 1233.4075 1329.8218 1329.9589 1330.4136 1380.8274 1380.9381 1381.4693 1422.3872 1423.1240 1424.1629 1440.6590 1441.9324 1442.2237 1483.1281 1483.2010 1483.5962 1589.9639 1590.1417 1590.3352 1612.2962 1612.3303 1612.6862 3005.0125 3005.1699 3007.2436 3073.4536 3073.6800 3077.5126 3112.6117 3113.3228 3113.5574 3126.9611 3127.1411 3127.3677 3138.7111 3138.7848 3139.1863 3149.7468 3149.8295 3150.3740 3164.0552 3164.2916 3164.5114 5.0391 4.9032 4.7525 4.0077 3.9328 3.8597 5.3607 4.2480 4.2035 5.2774 5.2622 4.8790 6.5661 6.6283 4.1521 2.9823 2.9885 2.2661 3.1022 3.0811 2.8009 2.8171 2.8339 3.2640 3.7563 3.7580 5.3008 4.9253 4.9142 3.9689 6.1609 6.1547 5.2292 4.2719 4.3656 1.7912 1.8140 1.8365 1.7685 1.7551 1.7914 4.4035 4.2342 4.2517 1.3113 1.3880 1.4013 1.6324 1.4916 1.7578 1.4276 1.4972 1.4880 4.5974 1.4535 1.4590 1.4619 4.4123 4.4571 4.7240 1.3945 1.3723 1.3609 2.2245 2.2252 2.2318 1.5411 1.5464 1.6063 1.1100 1.1104 1.1677 1.0520 1.0525 1.0533 1.1331 1.1352 1.1380 1.5760 1.5349 1.5345 2.0422 2.0488 2.0138 1.2721 1.2707 1.2715 8.1934 8.2238 8.0427 1.1110 1.1539 1.1624 2.1758 2.0248 2.0323 2.2960 2.2914 2.2833 6.0196 6.0341 6.0090 6.0190 6.0115 5.9648 1.0585 1.0585 1.0582 1.1039 1.1040 1.1032 1.0877 1.0874 1.0873 1.0866 1.0865 1.0866 1.0919 1.0919 1.0920 1.0961 1.0961 1.0961 1.1016 1.1016 1.1016 0.0012 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