Gaussian 09 GINC-KIMIK2034 CBGUSER 000137333 EM64L-G09RevD.01 12-Jul-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 238.17669999999987 0 1 AuxInfo=1/0/N:19,16,8,6,11,7,13,10,14,18,17,5,12,9,4,15,3,2,1/CRV:9.3,10.3,11.3,13.3,14.3,16.3/rA:42OONCCCCCC3CCC3CC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s5;s3s8;s7;s9s11;s3;s9;s1s12;s13;s2s14;s15s17;s16;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s13;s14;s16;s16;s18;s19;s19;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1951.inp" -scrdir="/scratch/" chk=000137333.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 000137333 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 13 14 14 15 16 16 16 17 18 19 19 19 15 41 17 42 4 10 13 5 7 20 6 9 21 8 22 23 11 24 25 10 26 27 12 14 28 29 12 30 31 15 16 32 33 17 34 18 19 35 36 18 37 38 39 40 1.3654 0.9698 1.3613 0.9726 1.4844 1.4731 1.4658 1.5617 1.5384 1.1009 1.5409 1.5266 1.1012 1.5232 1.0946 1.0977 1.5259 1.098 1.0937 1.5227 1.0963 1.0978 1.4085 1.4071 1.0979 1.0912 1.5043 1.0968 1.0974 1.4062 1.5266 1.0939 1.0975 1.3966 1.0863 1.3915 1.5209 1.0919 1.0964 1.3884 1.0869 1.0948 1.0948 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 15 17 4 4 10 3 3 3 5 5 7 4 4 4 6 6 9 5 5 5 8 8 22 4 4 4 11 11 24 6 6 6 10 10 26 5 5 12 3 3 3 8 8 28 7 7 7 12 12 30 9 9 11 3 3 3 16 16 32 9 9 17 1 1 12 13 13 13 19 19 35 2 2 14 15 15 17 16 16 16 38 38 39 1 2 3 3 3 4 4 4 4 4 4 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 41 42 10 13 13 5 7 20 7 20 20 6 9 21 9 21 21 8 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 12 14 14 8 28 29 28 29 29 12 30 31 30 31 31 11 15 15 16 32 33 32 33 33 17 34 34 12 18 18 19 35 36 35 36 36 14 18 18 17 37 37 38 39 40 39 40 40 110.8204 109.0247 110.4351 113.0268 108.7681 109.7897 113.4676 108.6748 108.0847 109.041 107.6886 109.0477 112.998 107.8463 113.7334 107.6381 105.2201 110.7227 111.7377 109.9916 107.6087 109.8197 106.8545 110.2388 110.0855 112.5458 110.2861 106.4305 107.1532 111.6086 109.5339 109.3182 109.7891 109.6562 106.8145 120.8673 120.9413 118.0495 111.4954 111.1277 112.9446 109.9454 103.1927 107.8003 113.6363 106.8035 109.161 110.4872 108.4654 108.1502 121.9453 120.0223 118.0045 110.3085 110.833 111.2021 106.144 110.4666 107.7381 121.3897 120.3336 118.273 120.9326 118.233 120.8344 111.3579 113.2998 110.5343 104.0362 109.4741 107.8759 119.9509 120.014 120.0347 119.5947 120.2364 120.1676 110.9703 111.0934 110.3529 108.2887 107.9484 108.0736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 41 41 42 42 10 10 10 13 13 13 4 4 4 13 13 13 4 4 4 10 10 10 3 3 3 7 7 7 20 20 20 3 3 3 5 5 5 20 20 20 4 4 4 9 9 9 21 21 21 4 4 6 6 21 21 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 5 5 14 14 5 5 12 12 7 7 30 30 31 31 9 9 11 11 3 3 3 32 32 32 33 33 33 9 9 34 34 1 1 12 12 13 13 13 35 35 35 36 36 36 2 2 14 14 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 15 15 17 17 4 4 4 4 4 4 10 10 10 10 10 10 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 18 18 18 18 12 18 14 18 5 7 20 5 7 20 8 28 29 8 28 29 16 32 33 16 32 33 6 9 21 6 9 21 6 9 21 11 24 25 11 24 25 11 24 25 8 22 23 8 22 23 8 22 23 12 14 12 14 12 14 10 26 27 10 26 27 10 26 27 12 30 31 12 30 31 12 30 31 3 28 29 3 28 29 3 28 29 11 15 11 15 17 34 17 34 9 15 9 15 9 15 1 18 1 18 19 35 36 19 35 36 19 35 36 2 18 2 18 17 37 17 37 38 39 40 38 39 40 38 39 40 15 37 15 37 -18.8633 161.1243 0.2795 -179.9649 -61.8035 177.141 57.3798 176.0941 55.0387 -64.7226 59.8838 -63.1562 175.5468 -175.5413 61.4187 -59.8783 -178.3832 -61.122 58.6968 58.5849 175.8461 -64.3351 58.8903 -173.5854 -57.7199 -176.8655 -49.3412 66.5243 -60.0681 67.4562 -176.6782 -173.4916 64.6197 -54.8404 64.4995 -57.3892 -176.8493 -53.1703 -175.059 65.4809 -54.3558 -174.2925 67.2044 178.5367 58.6 -59.9031 62.3869 -57.5498 -176.0529 19.6416 -164.7742 144.6639 -39.752 -97.778 77.8062 52.9589 174.7565 -68.524 175.3379 -62.8645 53.855 -68.7025 53.0952 169.8147 -48.5338 -170.6237 72.6698 73.2361 -48.8538 -165.5602 -170.8626 67.0474 -49.659 -55.3686 68.3438 -176.8792 -177.0187 -53.3064 61.4707 65.9182 -170.3694 -55.5924 -2.9855 178.9715 -178.6942 3.2628 -178.4736 0.8111 -2.7682 176.5165 17.4657 -164.4535 137.4912 -44.428 -104.1263 73.9546 178.1196 -1.8676 0.0004 -179.9868 -179.1172 -62.2481 58.9634 60.7561 177.6252 -61.1632 -55.7684 61.1007 -177.6877 -179.4386 0.8059 1.2625 -178.493 179.8552 0.2847 -0.1572 -179.7278 -60.3491 60.1842 -179.9643 177.2702 -62.1965 57.655 62.1826 -177.2841 -57.4326 -179.0631 0.5078 0.6923 -179.7368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 252 252 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 42 42 42 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= 12880 NPrTT= 64729 LenC2= 11486 LenP2D= 37003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.63D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00355 0.00482 0.00564 0.00652 0.00681 0.00862 0.00969 0.01069 0.01325 0.01640 0.01749 0.02063 0.02075 0.02143 0.02170 0.02193 0.02198 0.02212 0.02225 0.02774 0.03294 0.03428 0.03778 0.03860 0.04145 0.04276 0.04496 0.04726 0.04932 0.04947 0.05127 0.05323 0.05414 0.05575 0.05588 0.05652 0.05654 0.05727 0.05982 0.06062 0.07571 0.07908 0.07928 0.08096 0.08193 0.08253 0.09309 0.09372 0.09599 0.10075 0.11479 0.11909 0.12054 0.13029 0.14468 0.15727 0.15956 0.15998 0.16009 0.16014 0.16033 0.16169 0.16578 0.17074 0.18969 0.19310 0.20196 0.21535 0.22149 0.22547 0.23761 0.24530 0.24845 0.25045 0.25377 0.26241 0.27532 0.27991 0.29180 0.29364 0.29584 0.30237 0.30775 0.30916 0.31602 0.33390 0.33556 0.33704 0.33906 0.33936 0.33941 0.33942 0.33962 0.34027 0.34055 0.34114 0.34141 0.34249 0.34277 0.34289 0.34372 0.34382 0.34497 0.34693 0.35063 0.35279 0.35837 0.39179 0.40248 0.41750 0.42030 0.44234 0.45758 0.46942 0.48211 0.49049 0.52353 0.52872 0.53452 RFO step: Lambda=-1.03327632D-07. 1 2 3 0.00162906 0.00000135 0.00000000 0.00000076 0.00000022 0.00000022 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2.66282 1.86920 2.66218 1.86928 2.83561 2.81422 2.81689 2.94660 2.91480 2.12932 2.93038 2.90606 2.10193 2.91054 2.08802 2.09599 2.91597 2.09232 2.08473 2.90551 2.09236 2.09263 2.68502 2.68117 2.12377 2.08328 2.87551 2.10195 2.10156 2.69330 2.92073 2.08507 2.12319 2.67012 2.07194 2.65554 2.91942 2.09072 2.09260 2.65846 2.06325 2.09054 2.09159 2.08818 1.93419 1.92812 1.92096 1.98589 1.93972 1.90587 1.98355 1.91310 1.89972 1.88239 1.87653 1.91407 1.97071 1.83969 1.97508 1.87044 1.88581 1.91768 1.94056 1.90401 1.90928 1.92594 1.86587 1.92190 1.90260 1.94927 1.92989 1.88183 1.87806 1.93877 1.92895 1.91177 1.90658 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0.00101 0.00097 0.00128 0.00109 0.00105 -0.00005 0.00000 -0.00025 -0.00019 0.00038 0.00024 0.00009 -0.00005 0.00251 0.00255 0.00261 0.00259 0.00263 0.00269 0.00284 0.00288 0.00294 -0.00012 0.00002 -0.00017 -0.00002 2.66314 1.86922 2.66238 1.86929 2.83567 2.81419 2.81677 2.94661 2.91476 2.12922 2.93027 2.90599 2.10191 2.91049 2.08799 2.09596 2.91584 2.09230 2.08468 2.90544 2.09231 2.09259 2.68504 2.68115 2.12374 2.08324 2.87540 2.10195 2.10154 2.69318 2.92056 2.08508 2.12317 2.66997 2.07189 2.65550 2.91932 2.09070 2.09259 2.65844 2.06318 2.09052 2.09151 2.08814 1.93404 1.92801 1.92093 1.98548 1.93984 1.90594 1.98336 1.91299 1.89962 1.88259 1.87668 1.91420 1.97058 1.83973 1.97510 1.87042 1.88577 1.91768 1.94049 1.90402 1.90941 1.92583 1.86591 1.92187 1.90250 1.94927 1.92990 1.88195 1.87807 1.93863 1.92895 1.91180 1.90666 1.89814 1.87842 2.11677 2.08598 2.07998 1.95077 1.92996 1.89764 1.90587 1.90456 1.87326 1.96897 1.87668 1.89804 1.93098 1.92535 1.85987 2.12642 2.06982 2.08693 1.99018 1.88920 1.94613 1.86270 1.90235 1.86743 2.10567 2.09566 2.08184 2.12393 2.02052 2.13874 1.94315 1.93781 1.89216 1.89822 1.92170 1.86946 2.13574 2.03459 2.11285 2.05885 2.10945 2.11488 1.94008 1.94016 1.94001 1.88027 1.88099 1.87961 0.00150 -3.14019 0.00087 -3.13562 -1.07970 3.07914 0.97914 3.01354 0.88919 -1.21081 1.04484 -1.08240 -3.13484 -3.02263 1.13331 -0.91913 -3.06194 -0.99195 1.05760 1.04138 3.11137 -1.12227 1.05328 -3.00983 -0.95505 -3.05571 -0.83562 1.21915 -1.02454 1.19554 -3.03287 -3.01467 1.14854 -0.92430 1.14065 -0.97931 -3.05216 -0.89430 -3.01427 1.19607 -0.97732 -3.09368 1.13597 3.08832 0.97196 -1.08158 1.01133 -1.10503 3.12462 0.28004 -2.89421 2.46756 -0.70669 -1.74752 1.36141 0.93161 3.05088 -1.16554 3.06651 -1.09740 0.96936 -1.16852 0.95075 3.01751 -0.85538 -2.98928 1.28648 1.24817 -0.88572 -2.89315 -2.98613 1.16317 -0.84427 -0.97094 1.17010 -3.07040 -3.10321 -0.96217 1.08051 1.13430 -3.00785 -0.96516 0.00479 3.14089 -3.10425 0.03184 -3.12346 0.01185 -0.01384 3.12148 0.28460 -2.85144 2.38769 -0.74835 -1.84192 1.30522 3.11364 -0.02785 -0.03332 3.10837 2.91461 -1.25087 0.79817 0.82958 2.94729 -1.28686 -1.18154 0.93616 2.98520 3.13689 -0.01003 0.00153 3.13779 -3.13702 0.00726 0.00448 -3.13443 -1.08345 1.01097 3.10450 3.05910 -1.12967 0.96387 1.01566 3.11007 -1.07958 -3.13198 0.00692 0.01465 -3.12964 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000014 0.009753 0.001629 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.345938e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 13 14 14 15 16 16 16 17 18 19 19 19 15 41 17 42 4 10 13 5 7 20 6 9 21 8 22 23 11 24 25 10 26 27 12 14 28 29 12 30 31 15 16 32 33 17 34 18 19 35 36 18 37 38 39 40 1.4091 0.9891 1.4088 0.9892 1.5005 1.4892 1.4906 1.5593 1.5424 1.1268 1.5507 1.5378 1.1123 1.5402 1.1049 1.1092 1.5431 1.1072 1.1032 1.5375 1.1072 1.1074 1.4209 1.4188 1.1239 1.1024 1.5217 1.1123 1.1121 1.4252 1.5456 1.1034 1.1235 1.413 1.0964 1.4053 1.5449 1.1064 1.1074 1.4068 1.0918 1.1063 1.1068 1.105 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 15 17 4 4 10 3 3 3 5 5 7 4 4 4 6 6 9 5 5 5 8 8 22 4 4 4 11 11 24 6 6 6 10 10 26 5 5 12 3 3 3 8 8 28 7 7 7 12 12 30 9 9 11 3 3 3 16 16 32 9 9 17 1 1 12 13 13 13 19 19 35 2 2 14 15 15 17 16 16 16 38 38 39 1 2 3 3 3 4 4 4 4 4 4 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 41 42 10 13 13 5 7 20 7 20 20 6 9 21 9 21 21 8 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 12 14 14 8 28 29 28 29 29 12 30 31 30 31 31 11 15 15 16 32 33 32 33 33 17 34 34 12 18 18 19 35 36 35 36 36 14 18 18 17 37 37 38 39 40 39 40 40 110.821 110.4729 110.0627 113.7831 111.1379 109.1984 113.6489 109.6124 108.846 107.8527 107.5173 109.668 112.9133 105.4064 113.1636 107.1684 108.0491 109.875 111.1859 109.0915 109.3938 110.3482 106.9063 110.1167 109.0107 111.685 110.5748 107.8208 107.605 111.0831 110.5207 109.5362 109.2392 108.7535 107.6252 121.2853 119.5168 119.1715 111.7736 110.5769 108.7247 109.2017 109.1193 107.3306 112.8087 107.5292 108.746 110.6302 110.3198 106.5702 121.8341 118.5977 119.5674 114.0218 108.2426 111.508 106.7243 109.0002 106.9981 120.6488 120.0703 119.2799 121.6949 115.7722 122.5329 111.3332 111.0271 108.4002 108.7703 110.1016 107.1206 122.375 116.5731 121.0512 117.9705 120.8582 121.1711 111.1597 111.1613 111.1548 107.7297 107.7762 107.6913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 41 41 42 42 10 10 10 13 13 13 4 4 4 13 13 13 4 4 4 10 10 10 3 3 3 7 7 7 20 20 20 3 3 3 5 5 5 20 20 20 4 4 4 9 9 9 21 21 21 4 4 6 6 21 21 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 5 5 14 14 5 5 12 12 7 7 30 30 31 31 9 9 11 11 3 3 3 32 32 32 33 33 33 9 9 34 34 1 1 12 12 13 13 13 35 35 35 36 36 36 2 2 14 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 15 15 17 17 4 4 4 4 4 4 10 10 10 10 10 10 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 18 18 18 12 18 14 18 5 7 20 5 7 20 8 28 29 8 28 29 16 32 33 16 32 33 6 9 21 6 9 21 6 9 21 11 24 25 11 24 25 11 24 25 8 22 23 8 22 23 8 22 23 12 14 12 14 12 14 10 26 27 10 26 27 10 26 27 12 30 31 12 30 31 12 30 31 3 28 29 3 28 29 3 28 29 11 15 11 15 17 34 17 34 9 15 9 15 9 15 1 18 1 18 19 35 36 19 35 36 19 35 36 2 18 2 18 17 37 17 37 38 39 40 38 39 40 38 39 40 15 37 15 -0.0086 -179.9978 0.0509 -179.6537 -61.8772 176.3948 56.0724 172.638 50.9099 -69.4125 59.8528 -62.0347 -179.6297 -173.1698 64.9427 -52.6522 -175.3605 -56.7648 60.67 59.7276 178.3233 -64.2419 60.371 -172.4295 -54.694 -175.0414 -47.8419 69.8936 -58.6777 68.5218 -173.7427 -172.7305 65.7997 -52.9687 65.3458 -56.1241 -174.8924 -51.2327 -172.7026 68.5291 -56.0036 -177.2553 65.0867 176.9375 55.6858 -61.9721 57.9317 -63.32 179.022 16.0033 -165.8848 141.3335 -40.5546 -100.1702 77.9417 53.3632 174.7881 -66.7962 175.6841 -62.8909 55.5247 -66.9688 54.4561 172.8718 -49.0229 -171.2765 73.6976 71.5102 -50.7435 -165.7693 -171.1019 66.6444 -48.3814 -55.6048 67.0703 -175.8918 -177.7771 -55.1021 61.9358 65.0179 -172.307 -55.2692 0.2945 179.9609 -177.8238 1.8426 -178.9589 0.6704 -0.8068 178.8224 16.3147 -163.3485 136.8091 -42.8542 -105.5219 74.8149 178.4072 -1.6043 -1.9187 178.0698 166.92 -71.7332 45.6703 47.4624 168.8092 -73.7873 -67.7709 53.576 170.9795 179.7336 -0.5747 0.1015 179.7931 -179.7594 0.4024 0.2515 -179.5867 -62.2209 57.7783 177.7256 175.1249 -64.876 55.0713 58.03 178.0291 -62.0235 -179.4424 0.3952 0.8488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.17669999999987 AuxInfo=1/0/N:19,16,8,6,11,7,13,10,14,18,17,5,12,9,4,15,3,2,1/CRV:9.3,10.3,11.3,13.3,14.3,16.3/rA:42OONCCCCCC3CCC3CC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s5;s3s8;s7;s9s11;s3;s9;s1s12;s13;s2s14;s15s17;s16;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s13;s14;s16;s16;s18;s19;s19;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.747531 0.000000 6.545012 7.424033 0.000000 5.104479 6.228625 1.484377 0.000000 4.965099 4.940572 2.492357 1.561664 0.000000 6.150677 5.192496 2.925790 2.526658 1.540942 0.000000 4.307570 6.467092 2.527622 1.538412 2.509397 3.869941 0.000000 7.410299 6.652257 2.476381 2.909208 2.521043 1.523187 4.351861 0.000000 3.691301 3.682274 3.860784 2.575302 1.526600 2.568774 2.895194 3.901619 0.000000 7.442210 7.604035 1.473104 2.429059 2.921618 2.519314 3.821925 1.522688 4.365284 0.000000 2.818770 5.662190 3.852199 2.513846 2.988563 4.358522 1.525949 5.245795 2.547278 4.936289 0.000000 2.411584 4.159169 4.346118 2.903518 2.553544 3.803610 2.536121 5.018231 1.408469 5.146579 1.504257 0.000000 7.130222 8.676017 1.465770 2.460487 3.824139 4.306319 2.959792 3.757289 5.026460 2.389127 4.326271 5.204981 0.000000 4.139844 2.387943 5.037025 3.879684 2.553307 3.011169 4.289156 4.470286 1.407107 5.288405 3.815121 2.414045 6.307352 0.000000 1.365395 3.647512 5.750604 4.298258 3.843512 4.944846 3.814196 6.280209 2.437878 6.507023 2.495348 1.406234 6.567631 2.774718 0.000000 8.613690 9.879198 2.456067 3.803056 4.942218 5.165798 4.365854 4.201148 6.297944 2.830591 5.801835 6.622557 1.526604 7.491680 8.007520 0.000000 3.636548 1.361330 6.284542 5.007134 3.844493 4.369541 5.143691 5.852471 2.444940 6.617847 4.301002 2.797942 7.465411 1.396636 2.402538 8.732854 0.000000 2.366012 2.381577 6.585209 5.176666 4.350694 5.176597 4.955508 6.632990 2.824533 7.140985 3.788134 2.433012 7.577844 2.412371 1.391467 8.960069 1.388440 0.000000 9.440978 11.179404 3.807089 4.976796 6.281869 6.576920 5.284925 5.662619 7.536929 4.221687 6.645873 7.671043 2.516907 8.801676 9.006418 1.520897 9.978927 10.070724 0.000000 5.072942 6.344571 2.112316 1.100909 2.184625 2.750698 2.146607 3.238247 2.876293 2.639937 2.667104 3.068649 2.741389 4.109529 4.344579 4.140003 5.132816 5.228584 5.158159 0.000000 5.394768 5.196083 2.693308 2.169192 1.101169 2.148342 2.768523 2.751420 2.103740 3.263191 3.452572 3.062891 4.049089 2.913962 4.288847 4.980015 4.181892 4.741062 6.371828 3.075641 0.000000 6.486186 4.668471 3.896628 3.497373 2.195905 1.094591 4.694126 2.127669 2.839658 3.445195 5.046845 4.222995 5.322340 2.764550 5.182316 6.091447 4.090099 5.133551 7.546319 3.784610 2.487646 0.000000 6.084935 5.223337 3.382585 2.819233 2.176234 1.097689 4.190642 2.158433 2.824085 2.835685 4.458034 3.901081 4.576176 3.214190 4.933983 5.528484 4.418764 5.150543 6.828181 2.593811 3.063849 1.760623 0.000000 4.633858 6.547080 2.827864 2.175436 2.716326 4.162572 1.098001 4.555280 3.138893 4.185671 2.167013 2.905135 3.365822 4.415812 4.106228 4.550389 5.276664 5.154039 5.530711 3.062871 2.520874 4.835465 4.719853 0.000000 4.840587 7.488839 2.790548 2.203018 3.490685 4.713513 1.093741 4.987377 3.940900 4.148979 2.113988 3.435141 2.638073 5.343595 4.596593 4.035868 6.148224 5.840239 4.673801 2.548662 3.756238 5.625448 4.942527 1.763590 0.000000 8.238388 7.083861 3.418965 3.882087 3.469826 2.153755 5.375169 1.096299 4.711270 2.156566 6.191907 5.883910 4.541924 5.083830 7.075552 4.804521 6.428235 7.310229 6.198525 4.010172 3.765543 2.470832 2.443127 5.639082 5.972019 0.000000 7.779759 6.857548 2.775677 3.368189 2.823089 2.152095 4.609855 1.097769 4.220665 2.155973 5.615317 5.369934 4.076938 4.717152 6.628702 4.320125 6.110857 6.943976 5.834979 3.969987 2.603782 2.409127 3.057197 4.550063 5.282640 1.761602 0.000000 7.472921 7.776634 2.131054 2.719446 3.368436 2.834498 4.136703 2.159763 4.620832 1.097917 5.058946 5.301460 2.663199 5.536386 6.598504 3.231626 6.788426 7.247181 4.383764 2.460149 3.982557 3.819972 2.712085 4.736364 4.357013 2.449996 3.061802 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4.822406 5.059258 8.526544 8.809728 4.343924 10.596841 10.192347 0.000000 9.191837 11.284628 4.141568 5.128127 6.424561 7.092075 4.967871 6.367996 7.550536 5.034214 6.348391 7.511926 2.834615 8.868359 8.819031 2.200987 9.976302 9.973571 1.106266 5.558420 6.277718 8.048579 7.460819 5.000055 4.211871 7.104590 6.358463 5.409825 4.730019 6.587164 6.493588 2.477856 3.288899 9.144794 3.099397 2.532659 10.951186 0.000000 9.484055 11.549015 4.247867 5.232328 6.645621 7.050604 5.385721 6.279210 7.800148 4.774418 6.641322 7.789408 2.799470 9.115363 9.104873 2.201425 10.242857 10.255831 1.106820 5.317269 6.764578 8.092263 7.180386 5.751332 4.597105 6.828384 6.537889 4.796590 4.441988 7.070373 6.516468 2.940312 2.653000 9.371737 2.556680 3.114165 11.239703 1.787351 0.000000 10.566606 12.204770 4.725806 5.993804 7.194684 7.515264 6.229833 6.486841 8.504658 5.129900 7.660142 8.685087 3.518449 9.737875 10.058554 2.199981 10.960854 11.123899 1.105018 6.328083 7.066606 8.449731 7.852488 6.321194 5.597100 6.990661 6.480860 5.448437 4.486117 8.064334 7.746645 3.694400 3.841485 9.850126 2.492323 2.557373 12.149609 1.786424 1.785906 0.000000 0.989140 5.607176 6.282261 4.872244 5.019799 6.265012 3.909587 7.430151 3.933717 7.277863 2.407466 2.525991 6.712160 4.674511 1.988675 8.214289 4.393696 3.228171 8.813972 4.803159 5.515898 6.708350 6.165498 4.306173 4.308860 8.310515 7.813859 7.259713 8.266904 2.001032 2.461775 6.238378 6.676752 5.759586 8.860716 8.468470 3.571895 8.469479 8.760060 9.899834 0.000000 5.600831 0.989178 7.447050 6.384669 4.971185 4.971233 6.806878 6.354677 3.935869 7.476830 6.209040 4.700171 8.815257 2.525445 4.390938 9.971307 1.984413 3.233797 11.300239 6.543338 5.204133 4.219079 5.105485 6.805848 7.881473 6.714010 6.483502 7.696122 8.414994 6.742765 6.724388 8.980474 9.094906 2.340944 10.179816 9.817706 3.592463 11.342449 11.592169 12.144215 6.367692 0.000000 0.7461204 0.1921561 0.1564815 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= 226 226 226 227 227 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12880 NPrTT= 64729 LenC2= 11452 LenP2D= 36761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.15D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 225 225 226 226 227 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -827.177496851107 -827.308783406811 -0.131286555703 -827.569825368314 -0.261041961503 -827.572102840276 -0.002277471962 -827.577992980479 -0.005890140203 -827.578378821993 -0.000385841515 -827.578405211712 -0.000026389719 -827.578409268250 -0.000004056537 -827.578277292252 0.000131975998 -827.578277488818 -0.000000196565 -827.578277524572 -0.000000035755 -827.578277607956 -0.000000083384 -827.578277613186 -0.000000005230 -827.578277613441 -0.000000000256 -827.578277613477 -0.000000000035 -827.578277613488 -0.000000000011 -827.578277613 16 8.245292086906e+02 -4.892466965955e+03 1.757926259306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 939524096 MDV= 548272982 LenX= 548272982 LenY= 548216845 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.51852322e+00 -3.10180287e-01 3.35731678e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022732829 0.019345172 0.001313394 -0.032103790 -0.006674661 0.000861925 -0.002014399 -0.002419809 -0.005798690 -0.006031748 -0.001650167 -0.017695235 -0.000066059 0.000096135 0.006550885 -0.003641315 -0.001621793 -0.002075072 0.003062835 -0.001229319 0.002790208 -0.006243111 -0.000535887 0.001313260 -0.000143824 0.000740212 -0.000364657 -0.006731195 -0.016738015 -0.011495447 -0.000067090 -0.002747036 -0.002838272 0.009556351 0.001201639 0.000981389 0.007698286 -0.005480518 -0.014281964 0.012005423 -0.004456341 -0.000052237 0.004925276 -0.024402066 -0.002286674 0.012147968 0.005392744 0.005209260 0.020934108 0.011354273 -0.001697590 -0.020750926 0.008060303 0.001201239 0.004246336 0.007034105 -0.003393797 -0.004265776 0.000551409 0.015081997 0.007154118 0.000002504 -0.005985453 -0.007477904 -0.003484930 -0.002156873 -0.002138725 0.001961156 0.006791670 0.000279467 -0.002537729 -0.005283243 0.007388999 0.002794453 0.001186326 0.002819392 -0.005580543 0.004218403 0.002069362 0.000518910 -0.006202858 -0.000178407 0.002049673 0.015068311 0.008803986 0.007042749 -0.001597400 -0.003104744 0.007872882 -0.002741221 0.003395593 0.006066299 0.008641545 -0.003873561 0.005557041 -0.002691596 0.001744127 0.003872096 0.015241699 0.003359566 -0.007981799 -0.000193050 -0.003963021 -0.008936522 0.001753577 -0.003718654 -0.002571849 -0.005499127 -0.004122547 0.001729919 0.000901515 0.000780410 0.008055910 -0.002267210 0.000753929 0.002073319 0.006997019 0.006949544 -0.000687783 -0.001258985 0.012172771 0.011818080 0.003602916 0.001121780 -0.015454219 -0.001849885 0.032103790 0.007956362 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -827.595486839570 -827.595504902741 -0.000018063171 -827.595504790243 0.000000112498 -827.595504969834 -0.000000179592 -827.595504974347 -0.000000004513 -827.595504975491 -0.000000001143 -827.595504975622 -0.000000000132 -827.595504975613 0.000000000009 -827.595504976 8 8.233770317592e+02 -4.856601837556e+03 1.740727273053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 939524096 MDV= 548272982 LenX= 548272982 LenY= 548216845 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.785823 -18.785321 -13.986272 -9.960929 -9.959720 -9.926565 -9.914170 -9.913578 -9.912557 -9.912162 -9.904554 -9.904497 -9.898301 -9.893825 -9.892573 -9.892349 -9.891107 -9.890359 -9.885518 -0.964266 -0.962031 -0.839538 -0.780719 -0.735908 -0.724351 -0.697361 -0.683636 -0.666254 -0.648167 -0.613598 -0.583476 -0.576546 -0.558821 -0.539349 -0.516629 -0.509302 -0.498346 -0.492505 -0.458499 -0.440754 -0.429265 -0.417975 -0.413212 -0.402130 -0.397542 -0.386458 -0.380128 -0.377323 -0.370773 -0.361016 -0.357851 -0.346790 -0.338939 -0.334773 -0.326960 -0.323655 -0.317537 -0.315909 -0.310219 -0.306417 -0.297906 -0.294217 -0.290267 -0.285421 -0.283489 -0.265730 -0.258032 -0.250725 -0.195680 -0.182867 -0.164136 -0.026614 -0.014560 0.032439 0.038670 0.071006 0.080821 0.086868 0.092104 0.098731 0.103049 0.111253 0.112333 0.119717 0.122843 0.127574 0.130346 0.136360 0.145903 0.148055 0.153510 0.159629 0.164185 0.167735 0.169575 0.176548 0.177598 0.181869 0.185147 0.189967 0.197171 0.204848 0.208014 0.213170 0.216881 0.219211 0.222490 0.231574 0.235400 0.242898 0.257890 0.260610 0.262951 0.275431 0.279803 0.283316 0.289115 0.291637 0.307773 0.312257 0.320201 0.325856 0.329820 0.338848 0.342502 0.346028 0.355536 0.361064 0.365667 0.374511 0.378462 0.382102 0.384712 0.394537 0.400375 0.404000 0.416315 0.420109 0.430169 0.436057 0.441541 0.449566 0.452953 0.459440 0.471035 0.474130 0.489878 0.501229 0.510972 0.525089 0.535229 0.547109 0.556071 0.563875 0.573467 0.581299 0.592848 0.598955 0.609175 0.628764 0.655668 0.673619 0.690264 0.717866 0.725967 0.744157 0.753971 0.766051 0.796408 0.823785 0.832941 0.854244 0.865677 0.867614 0.877931 0.894522 0.925090 0.941781 0.949489 0.954308 0.966426 0.971774 0.986425 0.990928 1.007924 1.017522 1.023582 1.041888 1.044894 1.068737 1.084531 1.087519 1.100752 1.103994 1.120610 1.123469 1.141019 1.154049 1.163976 1.177633 1.195929 1.202689 1.227850 1.252677 1.266970 1.287402 1.301797 1.323408 1.373207 1.399827 1.411134 1.466412 1.487730 1.592381 1.660272 1.702853 1.759667 22.331136 22.509755 22.538211 22.550748 22.574980 22.606097 22.629954 22.640077 22.650155 22.663716 22.679074 22.699438 22.710346 22.732232 22.761971 22.814799 31.588987 41.513181 41.539424 29.116864 29.117014 22.048871 15.956691 15.955733 15.958860 15.958154 15.954318 15.957585 15.956942 15.956364 15.953636 15.956397 15.953012 15.957176 15.958123 15.957115 15.952985 15.957622 2.562147 2.588612 1.646357 1.535698 1.488668 1.372615 1.437713 1.550130 1.626882 1.709695 1.458483 1.553444 1.447489 1.527681 1.485966 1.458054 1.710971 1.452453 1.204213 1.427391 1.178104 1.122048 0.993764 1.121078 1.527205 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2.142853 1.922524 2.231291 2.417363 2.633968 3.017957 2.068933 2.354827 2.503826 2.252970 2.412409 2.415960 2.198334 2.178966 2.570811 2.340774 2.533283 2.874793 2.962458 2.848916 2.655022 2.874279 2.936050 2.996149 2.823214 2.920421 2.990893 2.872206 2.830896 2.827531 2.690491 2.912079 2.559083 2.904985 2.822530 2.722785 2.664318 2.822572 2.751227 2.678132 2.724326 2.716188 2.690701 2.884012 2.706687 2.880167 2.832836 2.672772 3.043695 2.798124 2.776795 2.815652 2.776852 2.752136 2.944173 2.906983 2.869357 2.909384 3.603634 3.939302 4.838350 5.066709 57.408476 57.408691 57.412424 57.411593 57.415840 57.404301 57.405138 57.408128 57.402048 57.376716 57.375681 57.387622 57.399257 57.394440 57.395628 57.386657 80.069859 105.846257 105.845002 8.233770317592D+02 PT3662.200S 2017-07-12T01:27:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O N C C C C C C C C C C C C C C C C H H H H H H H 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 1.13231 0.85944 0.94823 0.89928 1.15264 1.00087 1.30097 0.37165 0.24155 0.52265 1.13231 0.85944 0.94864 0.90076 1.14044 1.00351 1.30876 0.39909 0.21936 0.52572 1.15944 0.83078 0.82791 0.81095 0.88937 0.90454 1.20190 0.06519 0.05195 0.35997 1.17439 0.81402 0.72643 0.57559 0.80119 0.87588 0.89996 0.00966 0.00932 0.14622 1.17429 0.81394 0.71956 0.60559 0.85688 0.86709 0.90646 0.01498 0.05880 0.14213 1.17429 0.81417 0.72268 0.63384 0.88078 0.87353 0.90552 0.10950 0.14410 0.20580 1.17426 0.81414 0.71935 0.66490 0.87426 0.88386 0.91192 0.13289 0.13907 0.20042 1.17427 0.81419 0.72203 0.63448 0.85862 0.88828 0.91781 0.07741 0.14118 0.18768 1.17439 0.81373 0.74996 0.47160 0.90554 0.90836 0.76377 -0.11327 -0.22868 0.17424 1.17432 0.81416 0.73040 0.63196 0.92786 0.81558 0.88942 0.14537 0.05330 0.19225 1.17424 0.81417 0.71637 0.68800 0.87186 0.89191 0.91337 0.13066 0.18601 0.20639 1.17425 0.81387 0.73695 0.45607 0.88675 0.89961 0.83763 -0.08786 -0.03651 0.23743 1.17435 0.81418 0.73206 0.62556 0.83941 0.86785 0.91848 0.03120 0.11767 0.18445 1.17423 0.81405 0.73384 0.57921 0.89873 0.92188 0.84199 0.11026 0.24495 0.29769 1.17445 0.81385 0.76890 0.35627 0.95816 0.76535 0.80801 -0.03084 0.01748 0.20390 1.17429 0.81425 0.72370 0.61604 0.85524 0.88237 0.92003 0.07484 0.13763 0.20439 1.17446 0.81396 0.77269 0.31841 0.84651 0.87348 0.80787 -0.03684 -0.10013 0.19449 1.17424 0.81410 0.74115 0.57589 0.93914 0.89441 0.82911 0.17485 0.15298 0.25607 1.17426 0.81435 0.72358 0.69220 0.89840 0.88446 0.91735 0.19804 0.17373 0.22022 0.51060 0.30900 0.50963 0.26057 0.51905 0.27279 0.51234 0.27252 0.51181 0.25717 0.51772 0.26909 0.51375 0.28978 0.51235 0.28135 0.51054 0.31927 0.52013 0.26174 0.51287 0.27840 0.51092 0.25683 0.51964 0.27643 0.51081 0.32279 0.51562 0.27374 0.51675 0.27794 0.51137 0.27294 0.50689 0.22011 0.51094 0.27872 0.51045 0.28112 0.51108 0.26792 0.48473 0.15394 0.48594 0.16349 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 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.429580 -0.438018 -0.101992 -0.032666 -0.159733 -0.464202 -0.515063 -0.415953 0.380348 -0.374628 -0.592984 0.081807 -0.305210 -0.616836 0.164470 -0.402784 0.335100 -0.551934 -0.696592 0.180400 0.229805 0.208155 0.215148 0.231026 0.213198 0.196478 0.206299 0.170182 0.218128 0.208727 0.232247 0.203932 0.166400 0.210642 0.205305 0.215691 0.273003 0.210335 0.208437 0.221000 0.361338 0.350576 0.00000 1.57968262e+00 -2.85663587e-01 1.66253268e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0152 -0.7261 0.4226 4.1021 -131.7855 -101.2581 -117.7903 7.4895 3.2271 1.8403 -14.8409 15.6865 -0.8456 7.4895 3.2271 1.8403 61.2069 -10.8697 -5.1184 -36.9564 -32.1935 -3.1740 -13.5161 0.7826 -6.1459 -7.7698 -7410.2551 -1648.3493 -252.9952 14.0864 -11.4411 61.9304 16.4492 -19.6956 -10.6184 -1441.4717 -1247.0088 -342.8358 3.5977 19.1352 -7.2292 0 -827.595505 8.358E-9 3.054E-5 -11.0338467,11.6625524,-0.6287058,5.568262,2.3992353,1.3681878 C01 [X(C16H23N1O2)] 1.5796826 -0.2856636 0.1662533 @ -0.000032847 0.000114199 0.000039618 -0.000055188 -0.000060703 -0.000014630 0.000036344 0.000012749 -0.000000569 -0.000020783 0.000018580 0.000072903 -0.000008691 -0.000014682 -0.000008018 -0.000005739 0.000004174 -0.000010263 -0.000006571 0.000020511 0.000000247 0.000022057 -0.000002007 0.000008397 0.000001212 -0.000011092 -0.000027276 0.000001828 0.000002387 0.000001342 0.000006950 -0.000036475 -0.000008579 -0.000006884 0.000055895 0.000019557 -0.000030158 -0.000017808 -0.000002908 -0.000056301 -0.000015790 -0.000001700 0.000069727 -0.000180168 -0.000042912 -0.000038227 0.000038707 -0.000010426 0.000131652 0.000068130 0.000015468 -0.000024193 0.000025962 -0.000004177 -0.000000956 -0.000021817 0.000028355 0.000017419 0.000000178 -0.000033416 -0.000009815 -0.000002198 0.000008154 -0.000001672 0.000013939 0.000003818 0.000011944 -0.000000945 -0.000011016 0.000001726 -0.000001621 0.000010745 -0.000005903 -0.000013259 -0.000007503 -0.000008177 0.000010276 -0.000014659 -0.000001573 0.000004458 0.000015828 -0.000004841 -0.000002852 -0.000020688 -0.000010210 0.000003284 0.000013120 0.000004486 -0.000009722 0.000002089 -0.000009902 0.000001811 -0.000011991 0.000005284 0.000003032 0.000006641 -0.000006782 -0.000000866 -0.000017620 0.000001314 0.000013947 0.000008528 0.000000126 0.000018017 0.000006408 0.000018800 -0.000013607 0.000015500 0.000019201 -0.000011946 -0.000005498 -0.000003098 -0.000005666 0.000016646 0.000008999 -0.000011560 -0.000014905 -0.000015425 0.000012417 -0.000006473 -0.000003253 -0.000010409 -0.000014708 0.000008120 0.000002540 -0.000003431 238.17669999999987 AuxInfo=1/0/N:19,16,8,6,11,7,13,10,14,18,17,5,12,9,4,15,3,2,1/CRV:9.3,10.3,11.3,13.3,14.3,16.3/rA:42OONCCCCCC3CCC3CC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s5;s3s8;s7;s9s11;s3;s9;s1s12;s13;s2s14;s15s17;s16;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s13;s14;s16;s16;s18;s19;s19;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000137333 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:19,16,8,6,11,7,13,10,14,18,17,5,12,9,4,15,3,2,1/CRV:9.3,10.3,11.3,13.3,14.3,16.3/rA:42OONCCCCCC3CCC3CC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s5;s3s8;s7;s9s11;s3;s9;s1s12;s13;s2s14;s15s17;s16;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s13;s14;s16;s16;s18;s19;s19;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15423.inp" -scrdir="/scratch/" chk=000137333-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 000137333 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000202 0.000050 0.030986 0.009198 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.759920e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1464.9020094040 236 548 236 71 71 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 42 42 42 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 0 238.17669999999987 AuxInfo=1/0/N:19,16,8,6,11,7,13,10,14,18,17,5,12,9,4,15,3,2,1/CRV:9.3,10.3,11.3,13.3,14.3,16.3/rA:42OONCCCCCC3CCC3CC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s5;s3s8;s7;s9s11;s3;s9;s1s12;s13;s2s14;s15s17;s16;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s13;s14;s16;s16;s18;s19;s19;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.778266 0.000000 6.660590 7.516146 0.000000 5.198819 6.317744 1.500539 0.000000 5.053928 5.027102 2.494342 1.559271 0.000000 6.206073 5.265679 2.953481 2.542356 1.550687 0.000000 4.419707 6.551075 2.547075 1.542446 2.522753 3.894070 0.000000 7.498878 6.726806 2.506087 2.937851 2.529971 1.540192 4.390539 0.000000 3.752577 3.763704 3.876113 2.581356 1.537823 2.577906 2.901271 3.919842 0.000000 7.544106 7.698817 1.489222 2.450016 2.924842 2.537693 3.849132 1.537528 4.385997 0.000000 2.919387 5.759554 3.885341 2.529304 3.022139 4.383111 1.543066 5.289612 2.571971 4.970130 0.000000 2.475312 4.239834 4.374836 2.914568 2.579355 3.812772 2.552827 5.047228 1.420851 5.173621 1.521653 0.000000 7.270142 8.803506 1.490634 2.505526 3.853363 4.376751 2.971035 3.828685 5.069243 2.457807 4.363652 5.252127 0.000000 4.202842 2.472408 5.044209 3.887746 2.554971 2.997754 4.306076 4.460172 1.418815 5.294278 3.860597 2.448892 6.350063 0.000000 1.409106 3.677495 5.798906 4.330938 3.873194 4.947254 3.861152 6.307763 2.447181 6.546596 2.546957 1.425230 6.644117 2.794926 0.000000 8.772502 10.054469 2.546877 3.894603 5.029958 5.321306 4.399933 4.370512 6.387489 3.000693 5.859153 6.703535 1.545586 7.582573 8.111767 0.000000 3.671161 1.408764 6.310623 5.030698 3.861695 4.367471 5.172752 5.857967 2.460375 6.642283 4.352433 2.831831 7.527498 1.412968 2.410025 8.836967 0.000000 2.383742 2.395165 6.647855 5.229744 4.399385 5.198986 5.015103 6.673152 2.861943 7.198481 3.858108 2.481970 7.672941 2.454822 1.405253 9.088745 1.406798 0.000000 9.493479 11.305638 3.887101 5.038670 6.330682 6.767955 5.197693 5.898506 7.569317 4.484367 6.594839 7.666034 2.552021 8.849090 9.022927 1.544890 10.027652 10.123793 0.000000 5.142030 6.433126 2.157848 1.126787 2.185921 2.746410 2.166807 3.263701 2.882961 2.671381 2.668993 3.062025 2.849360 4.119717 4.360842 4.289027 5.155900 5.272509 5.347761 0.000000 5.550474 5.327189 2.629756 2.142437 1.112292 2.158724 2.782309 2.713948 2.159174 3.205044 3.522977 3.148373 3.994490 2.959942 4.383529 4.969619 4.249892 4.850202 6.276717 3.070440 0.000000 6.496901 4.680552 3.943260 3.516245 2.205434 1.104932 4.718315 2.173308 2.818816 3.489804 5.059272 4.207330 5.405942 2.697432 5.141291 6.270751 4.028881 5.100123 7.747965 3.776616 2.529505 0.000000 6.102942 5.330759 3.395262 2.811245 2.181736 1.109153 4.182897 2.188709 2.836746 2.849107 4.443039 3.882922 4.642302 3.232751 4.914897 5.685467 4.440757 5.172383 7.064899 2.547708 3.079143 1.778732 0.000000 4.742053 6.587483 2.842645 2.172020 2.709989 4.177276 1.107209 4.585564 3.113389 4.210241 2.192670 2.912130 3.358392 4.394341 4.136939 4.563537 5.266432 5.183689 5.365016 3.083779 2.514466 4.851975 4.710486 0.000000 4.994344 7.597250 2.784894 2.203104 3.501845 4.732268 1.103189 5.011025 3.964349 4.154901 2.154071 3.476358 2.609720 5.378954 4.680307 4.011785 6.204536 5.933571 4.521055 2.576762 3.750163 5.649022 4.930352 1.783763 0.000000 8.333673 7.184193 3.452645 3.921652 3.499073 2.189462 5.423067 1.107227 4.753535 2.170683 6.245646 5.927803 4.622398 5.100595 7.116267 4.988199 6.458045 7.368173 6.504890 4.041639 3.753210 2.538632 2.501520 5.679974 6.001988 0.000000 7.867416 6.910101 2.787463 3.383684 2.821147 2.176962 4.637848 1.107375 4.223850 2.164497 5.655236 5.394763 4.110984 4.688076 6.650215 4.447493 6.097572 6.971416 5.979649 3.992922 2.544397 2.476002 3.097885 4.566900 5.292916 1.787384 0.000000 7.543366 7.872334 2.158077 2.730914 3.367109 2.839135 4.150170 2.182583 4.634577 1.123853 5.066323 5.305464 2.768734 5.543045 6.616206 3.443327 6.810492 7.291485 4.762796 2.463027 3.939713 3.846213 2.696392 4.755663 4.354144 2.472191 3.090901 0.000000 8.573499 8.690639 2.118298 3.402862 3.913445 3.485939 4.656471 2.165566 5.417623 1.102422 5.911276 6.204735 2.632385 6.296354 7.595648 2.547771 7.668571 8.255792 4.044088 3.683128 3.992503 4.313820 3.853571 4.901940 4.816968 2.505288 2.454244 1.793465 0.000000 2.693136 6.197816 4.691869 3.472869 3.940768 5.387772 2.156893 6.256952 3.385951 5.909057 1.112306 2.178379 5.006170 4.549478 2.752478 6.436280 4.829230 4.111652 7.000637 3.723481 4.234353 5.999526 5.523888 2.438891 2.500830 7.255109 6.511271 6.074917 6.784377 0.000000 3.085821 6.244463 4.196801 2.874025 3.607355 4.737294 2.172738 5.624697 3.206198 5.149570 1.112096 2.174274 4.476108 4.440830 2.960566 6.015358 4.861577 4.276313 6.654742 2.568890 4.313471 5.504928 4.545121 3.089003 2.398315 6.481369 6.165793 5.005191 6.102692 1.783126 0.000000 6.879680 8.875058 2.114036 2.713962 4.099894 4.952268 2.557088 4.612525 5.120560 3.401303 3.975391 5.066408 1.103371 6.474114 6.402497 2.141903 7.545916 7.534992 2.648113 3.201188 4.131054 5.939004 5.277096 2.812102 1.941065 5.515986 4.774737 3.764587 3.640970 4.401349 4.176307 0.000000 7.273423 9.037771 2.170806 2.803650 4.262520 4.657926 3.315841 4.229593 5.343256 2.776996 4.454881 5.408045 1.123543 6.635586 6.740073 2.186759 7.746679 7.809383 2.856638 2.688187 4.657724 5.749020 4.655917 3.987483 2.821617 4.884107 4.752568 2.614645 3.045352 5.161786 4.284230 1.790138 0.000000 5.298688 2.713599 5.169359 4.256887 2.753546 2.700856 4.939050 4.065686 2.184974 5.168010 4.752095 3.445720 6.585506 1.096425 3.891189 7.670430 2.171174 3.439052 9.040897 4.539870 3.006335 2.026415 3.075672 4.958540 6.013090 4.561128 4.205634 5.487349 6.090867 5.496519 5.330289 6.841993 6.931066 0.000000 9.369465 10.335202 2.922001 4.316041 5.344510 5.318755 5.107474 4.187076 6.768253 2.804738 6.496497 7.218436 2.199998 7.875189 8.632155 1.106363 9.177416 9.530978 2.170411 4.540036 5.383882 6.252465 5.585099 5.373990 4.806851 4.573340 4.375840 3.082805 2.089313 7.192475 6.564390 3.071153 2.494136 7.856904 0.000000 8.969231 9.955084 2.686657 4.096965 4.985216 5.307983 4.566126 4.276960 6.389212 3.178966 6.094269 6.819124 2.166924 7.504445 8.229521 1.107356 8.790431 9.130088 2.188342 4.727833 4.685718 6.136663 5.870618 4.470283 4.342156 4.948272 4.075112 3.917142 2.635148 6.616648 6.437692 2.548809 3.090180 7.511635 1.780898 0.000000 2.599196 2.622440 7.721165 6.287478 5.491205 6.255313 5.984852 7.744849 3.953730 8.279298 4.723948 3.469435 8.706433 3.448697 2.177322 10.140519 2.182015 1.091823 11.135023 6.285412 5.920719 6.102945 6.180294 6.142095 6.848975 8.408828 8.042336 8.338727 9.341566 4.822406 5.059258 8.526544 8.809728 4.343925 10.596841 10.192347 0.000000 9.191837 11.284628 4.141568 5.128128 6.424561 7.092075 4.967871 6.367995 7.550536 5.034213 6.348391 7.511927 2.834615 8.868359 8.819031 2.200987 9.976302 9.973572 1.106266 5.558420 6.277718 8.048579 7.460819 5.000055 4.211872 7.104591 6.358462 5.409825 4.730018 6.587163 6.493587 2.477856 3.288899 9.144794 3.099396 2.532660 10.951186 0.000000 9.484055 11.549015 4.247867 5.232328 6.645622 7.050605 5.385721 6.279210 7.800149 4.774418 6.641321 7.789408 2.799470 9.115363 9.104873 2.201426 10.242857 10.255831 1.106820 5.317269 6.764579 8.092263 7.180386 5.751332 4.597105 6.828385 6.537889 4.796591 4.441988 7.070373 6.516468 2.940313 2.653001 9.371737 2.556680 3.114166 11.239703 1.787351 0.000000 10.566606 12.204770 4.725806 5.993805 7.194684 7.515264 6.229833 6.486840 8.504659 5.129899 7.660142 8.685087 3.518449 9.737875 10.058554 2.199981 10.960854 11.123899 1.105017 6.328083 7.066606 8.449731 7.852488 6.321195 5.597101 6.990661 6.480860 5.448437 4.486116 8.064334 7.746645 3.694400 3.841485 9.850126 2.492323 2.557373 12.149609 1.786424 1.785906 0.000000 0.989140 5.607175 6.282262 4.872243 5.019799 6.265012 3.909587 7.430151 3.933717 7.277864 2.407466 2.525991 6.712160 4.674511 1.988675 8.214289 4.393696 3.228170 8.813973 4.803160 5.515898 6.708349 6.165498 4.306172 4.308860 8.310515 7.813859 7.259714 8.266904 2.001033 2.461775 6.238378 6.676753 5.759586 8.860716 8.468470 3.571894 8.469480 8.760060 9.899835 0.000000 5.600830 0.989178 7.447050 6.384669 4.971185 4.971233 6.806878 6.354678 3.935868 7.476831 6.209040 4.700171 8.815257 2.525445 4.390938 9.971307 1.984413 3.233796 11.300239 6.543338 5.204133 4.219079 5.105486 6.805847 7.881473 6.714010 6.483502 7.696122 8.414994 6.742765 6.724387 8.980474 9.094906 2.340944 10.179816 9.817705 3.592463 11.342449 11.592169 12.144215 6.367692 0.000000 C16H23NO2 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 0 238.17669999999987 AuxInfo=1/0/N:19,16,8,6,11,7,13,10,14,18,17,5,12,9,4,15,3,2,1/CRV:9.3,10.3,11.3,13.3,14.3,16.3/rA:42OONCCCCCC3CCC3CC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s5;s3s8;s7;s9s11;s3;s9;s1s12;s13;s2s14;s15s17;s16;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s13;s14;s16;s16;s18;s19;s19;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7461204 0.1921561 0.1564815 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= 12880 NPrTT= 64729 LenC2= 11452 LenP2D= 36761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.15D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 226 227 227 227 228 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -827.221941716881 -827.336780648934 -0.114838932053 -827.584320820173 -0.247540171239 -827.588188733829 -0.003867913656 -827.594843765863 -0.006655032034 -827.595243134458 -0.000399368595 -827.595263441637 -0.000020307179 -827.595267059902 -0.000003618266 -827.595499436552 -0.000232376650 -827.595499655133 -0.000000218581 -827.595499692241 -0.000000037107 -827.595499850847 -0.000000158606 -827.595499857878 -0.000000007031 -827.595499858198 -0.000000000320 -827.595499858235 -0.000000000036 -827.595499858257 -0.000000000022 -827.595499858 16 8.233770018391e+02 -4.856601703677e+03 1.740727192576e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907419. IVT= 188950 IEndB= 188950 NGot= 402653184 MDV= 11401674 LenX= 11401674 LenY= 11345537 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397730724. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 3.06D+02 9.60D+00. AX will form 68 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 127 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 9.23D+01 2.98D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 127 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 2.77D-01 5.01D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 1.09D-04 8.69D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 85 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 1.64D-08 1.03D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 5 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 2.23D-12 1.55D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 1.17D-15 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 601 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.518 5.503 196.504 -0.101 -5.611 116.714 363.654 8.130 365.005 1.838 -22.534 212.342 (Enter /mnt/data/applications/G09/g09/l716.exe) PT27730S 2017-07-12T09:44:55.000+02:00 -18.78582 -18.78532 -13.98627 -9.96093 -9.95972 -9.92656 -9.91417 -9.91358 -9.91256 -9.91216 -9.90456 -9.90450 -9.89830 -9.89383 -9.89258 -9.89235 -9.89111 -9.89036 -9.88552 -0.96427 -0.96203 -0.83954 -0.78072 -0.73591 -0.72435 -0.69736 -0.68364 -0.66625 -0.64817 -0.61360 -0.58348 -0.57655 -0.55882 -0.53935 -0.51663 -0.50930 -0.49835 -0.49251 -0.45850 -0.44075 -0.42926 -0.41798 -0.41321 -0.40213 -0.39754 -0.38646 -0.38013 -0.37732 -0.37078 -0.36102 -0.35785 -0.34679 -0.33894 -0.33477 -0.32696 -0.32366 -0.31754 -0.31591 -0.31022 -0.30642 -0.29791 -0.29422 -0.29027 -0.28542 -0.28349 -0.26573 -0.25803 -0.25073 -0.19568 -0.18287 -0.16414 -0.02661 -0.01456 0.03244 0.03867 0.07101 0.08082 0.08687 0.09210 0.09873 0.10305 0.11125 0.11233 0.11972 0.12284 0.12757 0.13035 0.13636 0.14590 0.14805 0.15351 0.15963 0.16419 0.16773 0.16957 0.17655 0.17760 0.18187 0.18515 0.18997 0.19717 0.20485 0.20802 0.21317 0.21688 0.21921 0.22249 0.23157 0.23540 0.24290 0.25789 0.26061 0.26295 0.27543 0.27980 0.28332 0.28910 0.29164 0.30776 0.31226 0.32020 0.32585 0.32982 0.33885 0.34250 0.34603 0.35554 0.36105 0.36566 0.37452 0.37846 0.38210 0.38472 0.39453 0.40037 0.40400 0.41631 0.42011 0.43016 0.43604 0.44153 0.44957 0.45295 0.45944 0.47103 0.47413 0.48988 0.50123 0.51097 0.52508 0.53523 0.54711 0.55607 0.56388 0.57347 0.58130 0.59284 0.59895 0.60918 0.62877 0.65567 0.67362 0.69028 0.71787 0.72597 0.74415 0.75397 0.76605 0.79641 0.82378 0.83294 0.85424 0.86568 0.86761 0.87793 0.89452 0.92508 0.94178 0.94949 0.95431 0.96643 0.97177 0.98642 0.99093 1.00793 1.01752 1.02358 1.04189 1.04490 1.06873 1.08453 1.08752 1.10075 1.10400 1.12061 1.12347 1.14102 1.15404 1.16397 1.17763 1.19593 1.20269 1.22785 1.25267 1.26697 1.28740 1.30179 1.32341 1.37320 1.39983 1.41113 1.46641 1.48773 1.59238 1.66027 1.70285 1.75966 22.33113 22.50975 22.53821 22.55075 22.57498 22.60610 22.62995 22.64008 22.65015 22.66371 22.67907 22.69944 22.71035 22.73223 22.76197 22.81480 31.58898 41.51318 41.53943 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 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.429581 -0.438021 -0.102026 -0.032531 -0.159918 -0.464150 -0.515098 -0.416014 0.380231 -0.374483 -0.593024 0.081834 -0.305252 -0.616803 0.164553 -0.402728 0.335146 -0.551950 -0.696604 0.180377 0.229843 0.208160 0.215154 0.231020 0.213185 0.196477 0.206310 0.170153 0.218098 0.208731 0.232253 0.203943 0.166411 0.210633 0.205294 0.215680 0.273009 0.210336 0.208442 0.221000 0.361339 0.350574 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 O O N C C C C C C C C C C C C C C C C -0.068242 -0.087448 -0.102026 0.147846 0.069926 -0.040836 -0.070893 -0.013227 0.380231 0.013768 -0.152040 0.081834 0.065101 -0.406171 0.164553 0.018245 0.335146 -0.278941 -0.056826 0.00000 -1.57553702e+00 3.08642639e-01 1.64962849e-01 2.41518151e+02 5.50264239e+00 1.96504024e+02 -1.01052902e-01 -5.61111135e+00 1.16714059e+02 -10.3937 -0.0776 0.0004 0.0005 3.4835 8.6311 21.7864 58.7197 64.9736 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7025 58.6376 64.8986 78.0306 95.6923 131.3931 154.0081 185.7816 194.5678 219.0208 230.7163 242.3043 261.6361 277.7976 297.1066 303.5384 333.2161 342.5918 345.0025 354.9310 378.1053 416.8127 432.7457 459.9926 499.5978 519.7596 527.2292 546.4025 569.4686 600.5080 610.8744 683.7262 707.4945 743.7430 758.5459 787.3176 812.4745 831.0121 855.3447 858.9262 881.9841 889.6586 904.5253 924.0561 936.2156 973.8402 994.0898 1024.1060 1028.8379 1042.6342 1053.9443 1081.1161 1093.7014 1101.9755 1106.2930 1118.9905 1131.3075 1137.5920 1139.4556 1157.5902 1172.2623 1184.0834 1195.6186 1214.6333 1233.5896 1241.3617 1253.2408 1256.5584 1266.6083 1270.1617 1293.2624 1301.5114 1312.2988 1312.8634 1318.1705 1329.6232 1340.4858 1343.3780 1360.3536 1370.9550 1381.6743 1385.7568 1392.4614 1398.2916 1438.5584 1456.1808 1458.3530 1464.5181 1464.5891 1472.2133 1475.5127 1477.8736 1480.5099 1489.9250 1501.5070 1604.2426 1635.3194 2791.7858 2814.8364 2829.4053 2925.5115 2946.8481 2963.9036 2973.2327 2976.8657 2985.0928 2987.3983 3002.2290 3033.3837 3039.9327 3050.5666 3052.2730 3061.5913 3069.5891 3072.9881 3077.7603 3124.5110 3192.0941 3579.6890 3582.3274 4.2655 2.2446 2.2771 3.2686 3.4084 2.8591 3.3161 2.2849 3.9205 3.7938 1.2884 3.2344 2.5245 1.4209 2.6457 3.7367 2.5835 3.3874 1.1158 2.1691 3.1920 3.8725 3.7889 4.3764 3.6155 4.0604 2.6215 4.0650 3.1997 3.9383 3.2703 3.4941 3.5247 3.1559 1.1309 2.3535 1.8946 1.7956 1.8310 1.7031 1.3669 1.6946 1.9662 1.7661 2.7679 4.5197 1.6339 2.7916 3.2322 2.6884 2.2443 2.3709 2.4871 2.0966 2.1725 1.5646 1.8742 1.8507 1.6494 1.9497 1.6588 1.6110 1.6647 1.6707 1.4038 1.3514 1.3244 1.3455 1.4164 1.2763 1.1608 1.2157 1.4718 1.3102 2.7027 1.5414 1.6371 1.6221 1.4744 1.4826 1.3731 1.3246 1.3082 3.2516 4.1219 1.0882 1.1736 1.0908 1.0828 1.0843 1.0854 1.0513 1.0537 1.0892 3.0541 7.0335 6.8798 1.0790 1.0719 1.0704 1.0580 1.0807 1.0984 1.0355 1.0616 1.0618 1.0597 1.0641 1.0955 1.0986 1.0982 1.0957 1.0887 1.0990 1.0996 1.0988 1.0897 1.0932 1.0652 1.0659 0.0012 0.0045 0.0057 0.0117 0.0184 0.0291 0.0463 0.0465 0.0874 0.1072 0.0404 0.1119 0.1018 0.0646 0.1376 0.2028 0.1690 0.2342 0.0783 0.1610 0.2689 0.3964 0.4180 0.5456 0.5317 0.6463 0.4293 0.7150 0.6114 0.8368 0.7190 0.9624 1.0395 1.0285 0.3834 0.8595 0.7369 0.7306 0.7893 0.7403 0.6265 0.7903 0.9478 0.8885 1.4294 2.5254 0.9513 1.7250 2.0158 1.7219 1.4688 1.6327 1.7529 1.5000 1.5665 1.1542 1.4133 1.4111 1.2618 1.5393 1.3431 1.3308 1.4021 1.4522 1.2586 1.2269 1.2256 1.2517 1.3388 1.2132 1.1439 1.2133 1.4933 1.3305 2.7669 1.6055 1.7332 1.7247 1.6076 1.6419 1.5444 1.4987 1.4945 3.7457 5.0257 1.3595 1.4706 1.3785 1.3685 1.3847 1.3923 1.3529 1.3607 1.4245 4.0568 10.6650 10.8400 4.9550 5.0040 5.0487 5.3353 5.5294 5.6852 5.3934 5.5427 5.5745 5.5721 5.6508 5.9390 5.9818 6.0215 6.0146 6.0122 6.1012 6.1182 6.1324 6.2678 6.5632 8.0425 8.0596 0.1726 0.0964 0.1506 1.0089 0.6370 0.1294 0.0863 1.3066 1.0000 6.9397 0.5106 1.2821 4.5732 75.4441 6.7158 2.6388 19.6455 19.0637 129.0493 2.2611 10.0123 3.1457 0.9650 5.5174 2.8025 7.0746 4.4298 7.9478 3.1143 9.6750 11.0543 5.4299 8.7694 7.1583 6.5494 1.9074 16.4419 3.4993 17.4356 22.9701 3.6792 1.8959 10.6448 5.4476 8.6252 89.5508 5.5078 6.5349 15.7458 12.4756 6.4330 45.5588 14.3546 38.0722 97.7252 33.1093 25.2159 91.5333 37.9322 1.1790 52.1842 24.7878 6.7428 7.3543 5.3284 14.7415 6.4696 21.0841 19.2133 4.9801 14.2720 2.0341 2.3422 4.8843 39.5189 8.7425 15.6945 2.2308 0.5572 8.5593 7.1843 13.3593 2.5183 58.5665 57.1264 11.8157 2.3504 4.0951 1.6966 5.7101 7.6506 12.2254 4.0033 12.5457 37.3152 119.9857 131.3252 44.9222 44.5533 180.9151 49.4065 10.3288 21.6650 44.9757 33.3983 47.2076 13.5886 40.3476 3.5805 37.0900 27.7754 38.9180 47.3785 65.7737 51.3121 72.7700 17.2600 0.3722 28.2133 30.4937 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 -0.02 -0.06 0.02 0.01 0.23 0.00 0.00 -0.05 0.01 0.01 -0.08 0.01 0.01 -0.08 0.00 0.03 -0.12 0.00 0.02 -0.12 0.00 0.01 -0.14 0.01 0.00 -0.03 0.01 0.02 -0.09 -0.01 -0.01 -0.14 0.00 0.00 -0.07 0.02 0.00 0.05 0.01 0.01 0.07 -0.01 -0.01 -0.02 -0.02 -0.03 0.11 0.01 0.00 0.12 0.00 -0.01 0.08 -0.01 -0.04 0.27 0.03 -0.01 -0.08 0.03 -0.02 -0.09 -0.01 0.02 -0.15 0.00 0.06 -0.12 -0.01 0.06 -0.12 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