Gaussian 09 GINC-KIMIK2073 CBGUSER 000295201 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.2414999999998 0 1 AuxInfo=1/0/N:21,13,23,24,16,18,17,19,22,20,15,9,11,10,12,14,8,4,5,7,3,6,2,1/E:(3,4)(5,6,7,8)(12,13,14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,24.1/rA:45O1NCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s2;s7;s4;s5;s4;s5;s8;s7;s8;s9;s10;s11;s12;s14;s13;s15s20;s16s18;s17s19;s3;s2;s13;s13;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s21;s21;s21;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6351.inp" -scrdir="/scratch/" chk=000295201.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295201 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 16 14 12 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 2 3 3 3 3 4 4 5 5 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 21 22 23 24 6 6 7 26 4 5 6 25 9 11 10 12 8 14 13 15 16 29 17 30 18 31 19 32 21 27 28 20 33 22 34 23 35 24 36 23 37 24 38 22 42 39 40 41 43 44 45 1.216 1.4064 1.4355 1.0248 1.5167 1.5167 1.5399 1.1246 1.4036 1.4018 1.4018 1.4037 1.4202 1.4048 1.5065 1.3997 1.3975 1.0875 1.397 1.0946 1.397 1.0946 1.3975 1.0875 1.5284 1.1095 1.1111 1.3956 1.096 1.3977 1.0899 1.3983 1.0887 1.3984 1.0892 1.3985 1.0892 1.3984 1.0887 1.3963 1.0895 1.0981 1.095 1.0961 1.0874 1.0881 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 4 4 4 5 5 6 3 3 9 3 3 10 1 1 2 2 2 8 7 7 13 4 4 16 5 5 17 4 4 18 5 5 19 8 8 8 21 21 27 7 7 20 8 8 22 9 9 23 10 10 24 11 11 23 12 12 24 14 14 22 13 13 13 39 39 40 15 15 20 16 16 18 17 17 19 2 2 2 3 3 3 3 3 3 4 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 7 26 26 5 6 25 6 25 25 9 11 11 10 12 12 2 3 3 8 14 14 13 15 15 16 29 29 17 30 30 18 31 31 19 32 32 21 27 28 27 28 28 20 33 33 22 34 34 23 35 35 24 36 36 23 37 37 24 38 38 22 42 42 39 40 41 40 41 41 20 43 43 18 44 44 19 45 45 126.531 118.397 115.0719 110.2816 110.7677 107.8575 110.7988 107.8517 109.1834 118.8355 121.4528 119.7045 121.4625 118.8267 119.7034 122.8369 123.9243 113.2387 118.4761 121.4196 120.1043 122.528 118.5922 118.8774 119.9964 120.4545 119.5474 120.0295 119.905 120.0634 120.0295 119.8999 120.0686 119.9974 120.4552 119.5458 111.4703 110.8937 109.9651 110.4488 109.4746 104.3498 119.9962 120.331 119.6727 121.2183 119.4094 119.3722 120.2283 119.8022 119.9695 120.2622 119.7004 120.0374 120.2614 119.7022 120.0364 120.2279 119.8032 119.9689 120.3914 119.4548 120.1538 111.0066 111.4749 112.0887 107.5134 106.4822 108.0247 119.6959 120.0259 120.2782 119.7795 120.1099 120.1106 119.779 120.1127 120.1083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 26 26 6 6 26 26 5 5 6 6 25 25 4 4 6 6 25 25 4 4 5 5 25 25 3 3 11 11 3 3 9 9 3 3 12 12 3 3 10 10 2 2 14 14 2 2 8 8 7 7 7 15 15 15 7 7 13 13 4 4 29 29 5 5 30 30 4 4 31 31 5 5 32 32 8 8 8 27 27 27 28 28 28 7 7 33 33 8 8 34 34 9 9 35 35 10 10 36 36 11 11 37 37 12 12 38 38 14 14 42 42 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 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 13 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 6 6 6 6 7 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 8 8 8 8 14 14 14 14 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 22 22 22 22 1 3 1 3 8 14 8 14 9 11 9 11 9 11 10 12 10 12 10 12 1 2 1 2 1 2 16 29 16 29 18 31 18 31 17 30 17 30 19 32 19 32 13 15 13 15 20 33 20 33 21 27 28 21 27 28 22 34 22 34 23 35 23 35 24 36 24 36 23 37 23 37 24 38 24 38 39 40 41 39 40 41 39 40 41 22 42 22 42 20 43 20 43 18 44 18 44 19 45 19 45 16 44 16 44 17 45 17 45 15 43 15 43 -0.0916 179.9818 -179.9941 0.0793 -179.3369 0.5787 0.5685 -179.5159 100.571 -78.4435 -136.4042 44.5813 -16.9722 164.0133 78.509 -100.4976 -44.4977 136.4957 -163.9442 17.0492 -61.4729 118.4528 61.2522 -118.8222 179.8954 -0.1789 -179.2253 0.3053 -0.1932 179.3373 179.2906 -1.2317 0.2845 179.7622 -179.2833 1.2481 -0.2852 -179.7538 179.219 -0.3238 0.1945 -179.3483 -0.1592 -179.5896 179.9241 0.4936 179.7787 -0.1432 -0.307 179.771 -83.9138 39.5896 154.4827 95.5151 -140.9815 -26.0884 -0.3843 179.5396 -179.8359 0.088 0.0044 179.9204 -179.5305 0.3855 0.1888 -179.8377 179.6565 -0.37 -0.1876 179.8443 -179.6644 0.3674 -0.0067 -179.9307 179.5402 -0.3837 -62.1328 178.0347 56.8028 174.1114 54.2789 -66.953 59.7549 -60.0777 178.6904 0.0001 -179.9575 179.9226 -0.0351 0.0843 -179.9241 -179.8396 0.1519 0.0937 -179.9653 -179.8221 0.1189 -0.0002 179.9475 -179.9736 -0.0259 -0.002 -179.943 179.966 0.025 -0.0908 179.9614 179.833 -0.1148 0.1132 -179.8783 -179.9294 0.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 248 270 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 15017 LenP2D= 46688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.71D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 3 0.00162783 0.00000138 0.00000000 0.00000079 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.39066 2.63122 2.70097 1.92963 2.91371 2.89974 2.93912 2.09409 2.68145 2.68167 2.68003 2.67795 2.70730 2.68262 2.88385 2.67278 2.66959 2.07420 2.66742 2.06616 2.67062 2.07019 2.67284 2.07509 2.93641 2.10110 2.08874 2.66624 2.06182 2.67040 2.07316 2.67208 2.07126 2.67504 2.07105 2.67226 2.07112 2.66992 2.07114 2.66914 2.07040 2.08698 2.08946 2.08912 2.06999 2.07085 2.07106 2.25324 2.02055 2.00873 1.97976 1.92923 1.86804 1.93322 1.85855 1.89045 2.06876 2.14147 2.07261 2.12056 2.08751 2.07508 2.16785 2.13670 1.97820 2.05455 2.12488 2.10370 2.13370 2.06122 2.08774 2.10983 2.08638 2.08687 2.10053 2.08898 2.09360 2.10069 2.08597 2.09646 2.10901 2.08846 2.08571 1.97450 1.94543 1.89768 1.91377 1.89742 1.82866 2.09071 2.07881 2.11363 2.12543 2.06929 2.08846 2.09510 2.09152 2.09657 2.10236 2.08842 2.09240 2.10370 2.08656 2.09292 2.09312 2.09271 2.09736 2.10391 2.08090 2.09838 1.92430 1.93707 1.95644 1.88626 1.87045 1.88661 2.08138 2.09777 2.10402 2.08444 2.09877 2.09998 2.08625 2.09866 2.09828 0.02403 -3.08632 3.12407 0.01372 3.02106 -0.13183 -0.07921 3.05109 1.55518 -1.55755 -2.54461 0.62584 -0.48939 2.68106 0.91208 -2.23748 -1.26916 1.86447 2.96219 -0.18737 -1.36531 1.74567 0.84423 -2.32797 2.87645 -0.29575 -3.11490 0.01165 -0.00101 3.12554 3.11376 -0.04022 0.00109 3.13029 3.12999 0.00107 -0.00370 -3.13261 -3.13140 0.00790 0.00244 -3.14145 -0.04775 3.12875 3.10500 -0.00169 -3.13174 0.01791 -0.00176 -3.13529 -1.34932 0.81696 2.82413 1.75685 -2.36005 -0.35289 0.00406 -3.13893 -3.10357 0.03662 0.00061 -3.14120 -3.12594 0.01544 0.00338 -3.13992 3.13226 -0.01104 -0.00077 3.14012 -3.12990 0.01099 -0.00084 3.14112 -3.14013 0.00183 -1.05668 3.13702 1.02551 3.04302 0.95354 -1.15798 1.05320 -1.03628 3.13539 0.00296 -3.14003 3.13633 -0.00666 -0.00293 -3.13945 3.14008 0.00355 -0.00027 -3.14106 3.14155 0.00076 -0.00172 3.13895 3.14158 -0.00093 0.00035 3.14114 -3.14053 0.00025 0.00045 -3.14022 -3.14151 0.00100 -0.00067 3.13584 -3.14085 -0.00434 0.00105 0.00011 -0.00037 0.00017 -0.00078 0.00034 -0.00110 0.00027 -0.00021 -0.00069 -0.00067 -0.00024 -0.00043 0.00019 -0.00018 -0.00023 -0.00042 -0.00007 0.00000 0.00019 -0.00017 -0.00001 -0.00061 -0.00006 0.00046 -0.00014 -0.00004 -0.00028 -0.00004 -0.00032 -0.00002 0.00007 -0.00007 -0.00058 -0.00005 -0.00045 -0.00005 0.00002 -0.00006 -0.00025 -0.00002 -0.00012 -0.00014 -0.00002 -0.00010 -0.00009 -0.00007 0.00090 -0.00082 -0.00008 -0.00016 0.00010 0.00002 -0.00004 0.00014 -0.00006 0.00064 -0.00092 0.00029 0.00029 -0.00047 0.00018 0.00063 -0.00040 -0.00023 -0.00041 0.00062 -0.00022 -0.00032 0.00016 0.00016 -0.00021 0.00002 0.00019 -0.00003 -0.00004 0.00006 -0.00002 0.00002 0.00000 -0.00012 0.00000 0.00012 0.00017 -0.00013 -0.00008 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0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00006 0.00005 0.00006 0.00005 -0.00017 0.00009 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00110 -0.00074 0.00108 -0.00076 0.00024 0.00021 0.00027 0.00023 -0.00053 -0.00034 -0.00110 -0.00090 -0.00103 -0.00084 -0.00150 -0.00235 -0.00097 -0.00182 -0.00104 -0.00188 -0.00200 -0.00021 -0.00277 -0.00098 -0.00237 -0.00058 0.00000 0.00037 -0.00019 0.00019 0.00002 0.00081 0.00021 0.00100 -0.00052 -0.00148 0.00032 -0.00064 0.00057 0.00047 -0.00026 -0.00035 0.00023 0.00017 0.00026 0.00020 -0.00010 -0.00032 -0.00013 -0.00035 0.00003 -0.00012 0.00002 0.00009 -0.00006 0.00008 -0.00014 0.00006 -0.00020 0.00001 0.00004 0.00012 -0.00033 -0.00026 -0.00020 -0.00019 0.00076 0.00077 -0.00009 0.00010 -0.00089 -0.00070 0.00007 0.00013 0.00017 0.00023 0.00004 -0.00015 -0.00004 0.00016 -0.00003 0.00007 -0.00008 -0.00026 -0.00016 -0.00001 -0.00012 0.00022 0.00010 0.00001 -0.00006 -0.00020 -0.00027 0.00008 -0.00001 0.00001 -0.00009 0.00001 0.00002 0.00000 0.00001 -0.00005 0.00004 -0.00024 -0.00015 0.00005 0.00005 0.00000 -0.00001 0.00007 0.00013 0.00019 0.00025 2.39049 2.63122 2.70097 1.92960 2.91372 2.89979 2.93918 2.09403 2.68146 2.68173 2.68011 2.67802 2.70734 2.68265 2.88390 2.67279 2.66964 2.07418 2.66741 2.06604 2.67067 2.07018 2.67292 2.07506 2.93641 2.10109 2.08873 2.66624 2.06184 2.67043 2.07316 2.67206 2.07126 2.67508 2.07104 2.67226 2.07111 2.66986 2.07115 2.66915 2.07040 2.08697 2.08946 2.08912 2.06999 2.07085 2.07106 2.25322 2.02039 2.00891 1.97926 1.92919 1.86841 1.93311 1.85900 1.89033 2.06886 2.14134 2.07262 2.12053 2.08753 2.07510 2.16781 2.13686 1.97813 2.05464 2.12483 2.10366 2.13372 2.06123 2.08771 2.10980 2.08636 2.08693 2.10052 2.08898 2.09363 2.10068 2.08599 2.09646 2.10897 2.08846 2.08575 1.97441 1.94543 1.89757 1.91371 1.89753 1.82883 2.09073 2.07882 2.11360 2.12545 2.06924 2.08849 2.09512 2.09151 2.09656 2.10236 2.08842 2.09240 2.10369 2.08654 2.09296 2.09313 2.09269 2.09736 2.10392 2.08084 2.09843 1.92437 1.93712 1.95628 1.88635 1.87043 1.88659 2.08136 2.09778 2.10403 2.08446 2.09877 2.09996 2.08629 2.09864 2.09826 0.02513 -3.08705 3.12515 0.01297 3.02130 -0.13162 -0.07894 3.05132 1.55465 -1.55788 -2.54571 0.62494 -0.49043 2.68022 0.91058 -2.23983 -1.27014 1.86264 2.96115 -0.18926 -1.36732 1.74546 0.84146 -2.32895 2.87408 -0.29633 -3.11490 0.01202 -0.00120 3.12572 3.11378 -0.03942 0.00130 3.13129 3.12947 -0.00041 -0.00337 -3.13325 -3.13083 0.00837 0.00218 3.14138 -0.04752 3.12892 3.10525 -0.00149 -3.13184 0.01759 -0.00189 -3.13564 -1.34928 0.81684 2.82415 1.75695 -2.36012 -0.35281 0.00392 -3.13886 -3.10377 0.03663 0.00065 -3.14109 -3.12627 0.01518 0.00318 -3.14011 3.13302 -0.01027 -0.00087 3.14021 -3.13079 0.01029 -0.00076 3.14126 -3.13997 0.00205 -1.05665 3.13687 1.02546 3.04318 0.95350 -1.15790 1.05313 -1.03655 3.13523 0.00295 -3.14015 3.13655 -0.00655 -0.00292 -3.13951 3.13988 0.00329 -0.00019 -3.14107 3.14155 0.00067 -0.00171 3.13897 3.14158 -0.00093 0.00030 3.14118 -3.14078 0.00010 0.00051 -3.14017 -3.14152 0.00099 -0.00060 3.13597 -3.14066 -0.00409 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001097 0.000224 0.007639 0.001628 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.670203e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 2 3 3 3 3 4 4 5 5 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 21 22 23 24 6 6 7 26 4 5 6 25 9 11 10 12 8 14 13 15 16 29 17 30 18 31 19 32 21 27 28 20 33 22 34 23 35 24 36 23 37 24 38 22 42 39 40 41 43 44 45 1.2651 1.3924 1.4293 1.0211 1.5419 1.5345 1.5553 1.1081 1.419 1.4191 1.4182 1.4171 1.4326 1.4196 1.5261 1.4144 1.4127 1.0976 1.4115 1.0934 1.4132 1.0955 1.4144 1.0981 1.5539 1.1119 1.1053 1.4109 1.0911 1.4131 1.0971 1.414 1.0961 1.4156 1.096 1.4141 1.096 1.4129 1.096 1.4124 1.0956 1.1044 1.1057 1.1055 1.0954 1.0958 1.096 -DE/DX = 0.0011|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0008|-DE/DX = 0.0003|-DE/DX = -0.0011|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 6 6 7 4 4 4 5 5 6 3 3 9 3 3 10 1 1 2 2 2 8 7 7 13 4 4 16 5 5 17 4 4 18 5 5 19 8 8 8 21 21 27 7 7 20 8 8 22 9 9 23 10 10 24 11 11 23 12 12 24 14 14 22 13 13 13 39 39 40 15 15 20 16 16 18 17 17 19 2 2 2 3 3 3 3 3 3 4 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 7 26 26 5 6 25 6 25 25 9 11 11 10 12 12 2 3 3 8 14 14 13 15 15 16 29 29 17 30 30 18 31 31 19 32 32 21 27 28 27 28 28 20 33 33 22 34 34 23 35 35 24 36 36 23 37 37 24 38 38 22 42 42 39 40 41 40 41 41 20 43 43 18 44 44 19 45 45 129.101 115.7691 115.0918 113.4318 110.5365 107.0306 110.7656 106.4873 108.3145 118.531 122.697 118.752 121.4994 119.6056 118.8935 124.2085 122.424 113.3423 117.7168 121.7469 120.5331 122.2522 118.0994 119.6184 120.8845 119.5409 119.5691 120.3516 119.6897 119.9547 120.3606 119.5172 120.1184 120.8376 119.6601 119.5021 113.1304 111.4651 108.7289 109.6511 108.7143 104.7743 119.7889 119.1071 121.1023 121.7784 118.5618 119.6598 120.0402 119.8354 120.1244 120.4566 119.6578 119.8855 120.5333 119.5512 119.9154 119.9269 119.9035 120.1697 120.5451 119.2267 120.2281 110.2545 110.9857 112.096 108.0745 107.1687 108.095 119.2546 120.1933 120.5515 119.4295 120.2508 120.3197 119.5335 120.2442 120.2224 -DE/DX = 0.0009|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0009|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 26 26 6 6 26 26 5 5 6 6 25 25 4 4 6 6 25 25 4 4 5 5 25 25 3 3 11 11 3 3 9 9 3 3 12 12 3 3 10 10 2 2 14 14 2 2 8 8 7 7 7 15 15 15 7 7 13 13 4 4 29 29 5 5 30 30 4 4 31 31 5 5 32 32 8 8 8 27 27 27 28 28 28 7 7 33 33 8 8 34 34 9 9 35 35 10 10 36 36 11 11 37 37 12 12 38 38 14 14 42 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 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 13 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 6 6 6 6 7 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 8 8 8 8 14 14 14 14 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 22 22 22 1 3 1 3 8 14 8 14 9 11 9 11 9 11 10 12 10 12 10 12 1 2 1 2 1 2 16 29 16 29 18 31 18 31 17 30 17 30 19 32 19 32 13 15 13 15 20 33 20 33 21 27 28 21 27 28 22 34 22 34 23 35 23 35 24 36 24 36 23 37 23 37 24 38 24 38 39 40 41 39 40 41 39 40 41 22 42 22 42 20 43 20 43 18 44 18 44 19 45 19 45 16 44 16 44 17 45 17 45 15 43 15 1.3769 -176.833 178.9961 0.7862 173.0941 -7.553 -4.5385 174.8144 89.1054 -89.2408 -145.7956 35.8582 -28.0402 153.6136 52.2582 -128.1981 -72.7177 106.826 169.7207 -10.7355 -78.2267 100.0195 48.3709 -133.3829 164.8085 -16.9453 -178.4707 0.6675 -0.0581 179.0801 178.4052 -2.3047 0.0624 179.3525 179.3351 0.0614 -0.2118 -179.4855 -179.4158 0.4524 0.1399 180.008 -2.7357 179.2643 177.9032 -0.0968 -179.4355 1.0262 -0.1007 -179.6389 -77.3102 46.8083 161.8105 100.6603 -135.2212 -20.219 0.2327 -179.8473 -177.8217 2.0983 0.035 -179.9776 -179.1029 0.8845 0.1935 -179.9044 179.4653 -0.6326 -0.0443 179.9154 -179.3301 0.6295 -0.048 179.9732 -179.9164 0.1048 -60.5435 179.738 58.7571 174.3521 54.6336 -66.3472 60.344 -59.3745 179.6447 0.1697 -179.9103 179.6985 -0.3815 -0.1678 -179.8774 179.9131 0.2035 -0.0154 -179.9692 179.9973 0.0434 -0.0987 179.8485 179.9995 -0.0534 0.0201 179.9739 -179.9394 0.0144 0.0259 -179.9213 -179.9953 0.0575 -0.0382 179.6704 -179.9574 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 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0.25441 0.52142 0.25218 0.51090 0.21758 0.51092 0.21762 0.52144 0.25243 0.50373 0.19067 0.51987 0.24419 0.51989 0.25305 0.51936 0.25123 0.51935 0.25121 0.51989 0.25312 0.51228 0.25125 0.51523 0.26181 0.51459 0.26317 0.51888 0.25002 0.52006 0.25063 0.51965 0.24873 0.51966 0.24875 0.6849 0.7361 3.0754 3.2356 -133.1788 -139.5130 -127.7369 0.4649 3.5020 2.3683 0.2974 -6.0367 5.7394 0.4649 3.5020 2.3683 57.4870 -18.6104 3.9217 -60.8550 -39.5837 13.5833 -8.5140 -12.6643 -4.8243 11.7729 -7736.4510 -2955.3771 -1545.5336 308.3768 -44.3334 224.8102 72.0037 -60.7642 65.9315 -1708.5711 -1459.0040 -734.5631 35.9595 5.6953 57.3807 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 AuxInfo=1/0/N:21,13,23,24,16,18,17,19,22,20,15,9,11,10,12,14,8,4,5,7,3,6,2,1/E:(3,4)(5,6,7,8)(12,13,14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,24.1/rA:45O1NCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s2;s7;s4;s5;s4;s5;s8;s7;s8;s9;s10;s11;s12;s14;s13;s15s20;s16s18;s17s19;s3;s2;s13;s13;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s21;s21;s21;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349424 0.000000 2.475767 2.464517 0.000000 3.208410 3.372366 1.541869 0.000000 2.979724 3.638799 1.534474 2.571702 0.000000 1.265085 1.392381 1.555314 2.545365 2.542817 0.000000 3.005829 1.429291 3.860189 4.659139 4.945437 2.547919 0.000000 4.411138 2.449508 4.863924 5.576019 6.047205 3.786860 1.432644 0.000000 4.595521 4.347844 2.545739 1.418961 3.389600 3.784862 5.656624 6.339041 0.000000 3.135328 4.561138 2.576822 3.116640 1.418208 3.244021 5.734629 6.986859 4.051417 0.000000 3.146522 3.911022 2.599050 1.419076 3.447075 2.978883 4.944211 5.970113 2.442212 3.475364 0.000000 4.094806 4.311022 2.551735 3.712771 1.417111 3.525919 5.582274 6.523785 4.190256 2.441656 4.780553 0.000000 5.209829 2.912541 4.919978 5.529884 6.187971 4.277971 2.591292 1.526069 5.963999 7.320703 6.172815 6.504164 0.000000 2.908749 2.488630 4.587316 5.361786 5.448862 3.060716 1.419584 2.476717 6.546348 5.943839 5.351860 6.193115 3.889107 0.000000 5.377570 3.735248 6.191930 6.878352 7.321328 4.980030 2.441660 1.414374 7.689324 8.169564 7.123073 7.803184 2.542209 2.820128 0.000000 5.608885 5.497192 3.858221 2.463134 4.639280 4.946043 6.697619 7.323470 1.412685 5.040635 2.826885 5.496918 6.920783 7.528850 8.610769 0.000000 4.308769 5.788026 3.871226 4.457672 2.454963 4.517911 6.910394 8.167777 5.223349 1.411537 4.809155 2.816285 8.517074 7.027594 9.315169 6.152063 0.000000 4.496113 5.156058 3.890088 2.457297 4.678612 4.357204 6.105728 7.004704 2.816035 4.587555 1.413233 5.957016 7.099631 6.515052 8.107539 2.442136 5.802311 0.000000 5.056104 5.598542 3.860876 4.898414 2.462448 4.730512 6.789653 7.780044 5.336208 2.827531 5.827854 1.414405 7.830680 7.244858 9.000086 6.535016 2.443716 6.940501 0.000000 4.260370 3.768923 5.984472 6.710953 6.847000 4.467952 2.448675 2.848384 7.859898 7.315190 6.623725 7.537142 4.373593 1.410913 2.437766 8.783876 8.352686 7.695927 8.552639 0.000000 5.514961 3.384285 4.970826 5.136893 6.418443 4.552097 3.341415 2.570304 5.358575 7.494649 5.671421 6.917062 1.553879 4.605274 3.499115 6.060554 8.797475 6.336593 8.315199 5.164448 0.000000 5.335481 4.262900 6.677588 7.379524 7.679555 5.270518 2.834045 2.470323 8.371040 8.328059 7.419581 8.259775 3.856491 2.451788 1.413116 9.276816 9.413162 8.426754 9.357439 1.412446 4.719814 0.000000 5.573242 5.841888 4.389754 2.848916 5.175760 5.181985 6.897116 7.625761 2.448478 5.270509 2.455094 6.266106 7.442863 7.519735 8.805085 1.414002 6.411033 1.414099 7.255727 8.715020 6.520054 9.306159 0.000000 5.147650 6.233815 4.379965 5.203738 2.845703 5.139222 7.379807 8.525682 5.777884 2.453961 5.842803 2.447581 8.748027 7.619914 9.697025 6.824182 1.415571 6.877438 1.412860 8.927148 9.165790 9.891194 7.321703 0.000000 3.328854 2.489211 1.108144 2.146203 2.132548 2.174892 3.903236 4.633558 2.611108 3.439158 3.427607 2.563644 4.384621 4.896136 6.027397 4.007778 4.583463 4.578823 3.974673 6.232391 4.479964 6.719727 4.817068 4.802549 0.000000 3.217767 1.021117 2.504758 3.357608 3.769454 2.053687 2.079276 2.553307 4.026643 4.903060 4.173673 4.240516 2.432331 3.368122 3.959335 5.211181 6.116886 5.323085 5.605002 4.526164 2.831963 4.769900 5.769685 6.418564 2.090298 0.000000 5.064986 2.728199 4.403019 5.191158 5.543762 3.998657 2.845838 2.192468 5.547676 6.784489 6.051440 5.671271 1.111854 4.217871 3.363907 6.637918 7.901838 7.062490 6.973672 4.915978 2.193803 4.584698 7.328207 7.990867 3.699236 2.002677 0.000000 6.234864 3.956464 5.975665 6.611910 7.191389 5.336455 3.460089 2.152632 6.974509 8.356496 7.270940 7.394378 1.105314 4.618947 2.616940 7.905141 9.512612 8.166245 8.683595 4.833637 2.176785 4.023361 8.461917 9.664983 5.374219 3.481309 1.756340 0.000000 5.081774 4.506577 2.726076 2.180374 3.423757 4.107123 5.863319 6.418563 1.097619 4.343730 3.437963 3.853552 5.853212 6.889022 7.814582 2.175039 5.387150 3.913572 5.004445 8.201075 5.359128 8.615763 3.440035 5.672696 2.374542 3.986111 5.270683 6.790740 0.000000 2.830687 4.584513 2.784678 2.919725 2.177800 3.197867 5.661140 6.969114 4.014092 1.093366 2.818095 3.433894 7.410447 5.739348 8.092717 4.806596 2.174648 3.860681 3.920859 7.081563 7.449157 8.158144 4.747579 3.442940 3.822887 5.049200 7.023910 8.484403 4.565995 0.000000 2.417657 3.711930 2.813221 2.178472 3.534236 2.669045 4.558175 5.734643 3.435821 3.357825 1.095497 4.935513 6.206417 4.692648 6.772023 3.922338 4.670941 2.179695 5.913230 5.932769 5.881836 6.872340 3.446647 5.807677 3.792030 4.231792 6.161851 7.302790 4.344414 2.533348 0.000000 4.516409 4.135734 2.745010 3.969247 2.180390 3.694940 5.388178 6.122685 4.255910 3.438304 5.205829 1.098088 5.904305 6.196172 7.426105 5.621413 3.914361 6.368888 2.176246 7.489974 6.378531 8.038964 6.551191 3.439326 2.295503 3.839217 4.969274 6.712615 3.696278 4.343848 5.449955 0.000000 2.178602 2.715130 4.297515 5.064752 4.955326 2.750896 2.170834 3.457838 6.371392 5.225153 4.918972 5.808804 4.759581 1.091069 3.911087 7.343800 6.248917 6.124355 6.749966 2.184381 5.368158 3.445880 7.242222 6.947126 4.826266 3.717623 4.945103 5.579142 6.798098 4.947786 4.115660 6.000734 0.000000 6.416511 4.611240 7.025611 7.669932 8.196990 5.924307 3.433992 2.165119 8.351598 9.124159 7.977057 8.598689 2.717789 3.917197 1.097070 9.232321 10.276222 8.893498 9.816896 3.432143 3.612983 2.175953 9.486549 10.597374 6.739806 4.653287 3.617549 2.346380 8.405467 9.080088 7.709392 8.120633 5.008146 0.000000 6.639809 6.344864 4.722046 3.452402 5.432483 5.896457 7.551425 8.053122 2.176629 5.902509 3.922928 6.107483 7.478811 8.474262 9.352209 1.096063 6.914504 3.438125 7.093565 9.711697 6.538937 10.115888 2.180921 7.458160 4.688590 5.931100 7.153708 8.393535 2.499678 5.767232 5.018380 6.129100 8.350049 9.891856 0.000000 4.850084 6.600109 4.748604 5.147314 3.444887 5.270293 7.645902 8.964213 5.943373 2.173590 5.242312 3.912230 9.410300 7.611060 10.054071 6.713084 1.095952 6.099011 3.437394 8.891142 9.650501 10.038821 6.786431 2.179673 5.558140 7.016840 8.858707 10.424591 6.228851 2.499796 5.007538 5.010310 6.735367 11.052558 7.493194 0.000000 4.909102 5.814894 4.770488 3.446389 5.494656 5.004174 6.600169 7.533160 3.912012 5.205985 2.173993 6.834812 7.772795 6.819243 8.515686 3.436632 6.356258 1.095988 7.751382 7.901767 6.989855 8.693493 2.178701 7.547363 5.543555 6.107217 7.845560 8.828519 5.009550 4.323292 2.503512 7.317887 6.365725 9.324387 4.346318 6.494462 0.000000 5.994754 6.298528 4.730003 5.812826 3.452018 5.588660 7.446897 8.323712 6.115532 3.923514 6.834646 2.178858 8.277426 7.961554 9.525577 7.325161 3.439788 7.933897 1.096001 9.219454 8.852381 9.941732 8.157038 2.180327 4.646248 6.205470 7.338199 9.041775 5.628795 5.016845 6.958579 2.501573 7.543373 10.278607 7.781882 4.346968 8.782665 0.000000 6.045280 4.081960 5.816328 5.861589 7.294162 5.236821 3.735426 2.835950 6.136306 8.274604 6.181464 7.892346 2.195992 4.792076 3.362385 6.688943 9.610744 6.728237 9.287937 5.103587 1.104382 4.504533 6.971616 10.070046 5.448631 3.728637 3.108982 2.518740 6.259084 8.119271 6.313258 7.411773 5.624191 3.327357 7.179199 10.406687 7.244669 9.866583 0.000000 6.338141 4.172206 5.412001 5.506584 6.823380 5.269427 4.323298 3.525902 5.450347 7.986242 6.191834 7.188385 2.206293 5.645512 4.427936 6.084422 9.257537 6.754529 8.582640 6.228398 1.105694 5.723789 6.711461 9.527676 4.752829 3.424847 2.512120 2.524149 5.288094 8.019701 6.561021 6.539625 6.381562 4.373891 6.384462 10.157900 7.488729 9.037466 1.788833 0.000000 4.761539 2.858258 4.134803 4.118873 5.640638 3.804449 3.131248 2.851032 4.387418 6.634468 4.589132 6.294983 2.220151 4.355952 3.961874 5.058326 7.979730 5.231477 7.704301 5.139994 1.105517 4.987704 5.449542 8.453710 3.779819 2.377966 2.603396 3.113280 4.529827 6.513258 4.849994 5.883205 4.936699 4.326609 5.622225 8.790488 5.898123 8.337158 1.778377 1.789984 0.000000 4.680883 4.652620 6.688960 7.392228 7.421946 5.137378 3.437495 3.943978 8.621114 7.716301 7.161077 8.156360 5.469139 2.168080 3.434707 9.509783 8.669003 8.207859 9.067768 1.095610 6.221341 2.180255 9.328786 9.305818 7.055836 5.490562 5.993807 5.908000 9.029005 7.414807 6.350738 8.216245 2.509578 4.342696 10.482272 9.096649 8.298016 9.760425 6.107152 7.297163 6.144616 0.000000 6.349128 5.358170 7.770256 8.452102 8.753958 6.350047 3.929418 3.457850 9.439504 9.369440 8.439276 9.319161 4.722109 3.446015 2.180305 10.310497 10.427564 9.402068 10.386895 2.183527 5.554375 1.095392 10.297262 10.905028 7.811183 5.845179 5.502713 4.698619 9.691888 9.178183 7.861472 9.092029 4.355786 2.506903 11.142598 11.022025 9.608198 10.949563 5.198551 6.516744 5.915660 2.520831 0.000000 6.585145 6.870051 5.485511 3.944762 6.234922 6.245636 7.863291 8.536625 3.442867 6.249067 3.448232 7.307124 8.322206 8.458595 9.667558 2.182096 7.320778 2.182921 8.246075 9.599367 7.282197 10.162424 1.095847 8.254783 5.889253 6.788056 8.265253 9.308467 4.345912 5.679018 4.351922 7.595854 8.189434 10.309787 2.516166 7.609506 2.513905 9.136103 7.641790 7.417999 6.238006 10.187420 11.119463 0.000000 6.131884 7.283751 5.475915 6.266900 3.941660 6.197869 8.387156 9.535734 6.791943 3.446715 6.856831 3.442504 9.777035 8.562376 10.674157 7.779716 2.183532 7.834894 2.180857 9.831419 10.238749 10.822795 8.260594 1.095960 5.875468 7.478043 8.997115 10.668249 6.661675 4.347498 6.798100 4.345715 7.855750 11.576588 8.365999 2.513671 8.459795 2.515329 11.148929 10.589614 9.542566 10.151743 11.812635 9.149306 0.000000 0.3101642 0.1509319 0.1237590 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= 270 272 272 273 273 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 15001 LenP2D= 46641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.29D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 272 272 272 272 273 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -979.165968075330 -979.196084570871 -0.030116495541 -979.457492692353 -0.261408121482 -978.630501202418 0.826991489935 -979.531905439170 -0.901404236752 -979.604146237772 -0.072240798602 -979.606779069954 -0.002632832182 -979.606914858571 -0.000135788617 -979.606974361235 -0.000059502664 -979.607025746653 -0.000051385417 -979.607034632369 -0.000008885716 -979.607028729728 0.000005902642 -979.607036674118 -0.000007944390 -979.607036883930 -0.000000209812 -979.607036887946 -0.000000004016 -979.607036888290 -0.000000000345 -979.607036888372 -0.000000000081 -979.607036888326 0.000000000045 -979.607036888 18 9.755039604295e+02 -6.068478670429e+03 2.217839114444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260596 IEndB= 260596 NGot= 402653184 MDV= 402489035 LenX= 402489035 LenY= 402409070 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. 2.69463135e-01 2.89600985e-01 1.20995862e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 7 6 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 -0.006731309 -0.014230407 -0.068282183 0.004019194 -0.000830272 -0.001240781 0.009008062 0.000862767 0.010067128 0.005131387 -0.001203320 0.004670799 0.005570371 0.001420593 0.004161667 0.014884748 0.013946254 0.072959636 -0.011973797 0.003737102 0.006664330 -0.000819898 -0.003807002 0.004647576 0.000400472 0.000412298 0.002628299 0.002135359 0.001508016 -0.012118063 0.000784279 -0.006958910 -0.010254469 0.000437273 0.000657804 0.002560732 -0.000766718 -0.008403128 0.007162017 -0.010232691 -0.001175619 -0.014746738 0.004676502 -0.000222858 0.001344936 -0.003677522 0.007331184 0.007025292 -0.002149295 -0.004270855 -0.007593918 -0.001269889 0.001148862 -0.008775536 -0.005224273 -0.002316155 0.009134917 0.002128427 -0.002009820 -0.007387876 0.001244230 0.008005573 0.003509578 0.011313070 -0.001633434 -0.003854049 -0.004576974 0.009068575 -0.003386578 -0.007209600 -0.007890942 0.000413150 -0.002958584 -0.001781228 -0.010165432 -0.003396438 -0.000457800 -0.004253095 -0.000795211 0.000437547 0.001515425 -0.001681504 0.001906753 -0.002942128 0.001648965 -0.001659867 0.006092688 -0.000135436 -0.000737097 0.001318279 0.000167758 0.001202898 0.000794087 0.002472607 0.003461249 0.004960784 0.003185402 0.000371677 0.004521049 0.002637980 -0.000243515 0.004029513 -0.001508036 0.003661081 0.003229310 -0.001129229 -0.002245901 -0.003715551 -0.000669436 0.000730126 -0.004377452 -0.002289130 -0.001375469 0.004350225 0.003990495 0.000681419 -0.001516689 -0.001261480 0.001918132 0.006834842 -0.004917409 0.002573913 -0.003185015 0.000247602 -0.000966375 -0.003895385 0.005244556 -0.001282192 -0.001758832 -0.002320261 0.004610535 -0.001528957 -0.003634617 -0.003952191 0.000382471 0.072959636 0.010002938 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -979.618989106859 -979.618936398528 0.000052708331 -979.618934100103 0.000002298425 -979.619087952788 -0.000153852685 -979.619096260976 -0.000008308188 -979.619095314078 0.000000946898 -979.619096345024 -0.000001030946 -979.619096382298 -0.000000037274 -979.619096382485 -0.000000000187 -979.619096382659 -0.000000000174 -979.619096382661 -0.000000000002 -979.619096383 11 9.744302891059e+02 -6.039672609922e+03 2.204059554775e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260596 IEndB= 260596 NGot= 402653184 MDV= 402489035 LenX= 402489035 LenY= 402409070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.742790 -14.046938 -10.010770 -9.953056 -9.932354 -9.923096 -9.918729 -9.916428 -9.915924 -9.909044 -9.908491 -9.907434 -9.906936 -9.905197 -9.904714 -9.903622 -9.902741 -9.902683 -9.902298 -9.901858 -9.901010 -9.897614 -9.897099 -9.895944 -0.957325 -0.868227 -0.787878 -0.774339 -0.771325 -0.726283 -0.719296 -0.678096 -0.675529 -0.673251 -0.668959 -0.659374 -0.628876 -0.582052 -0.579067 -0.552367 -0.542850 -0.538301 -0.537340 -0.521930 -0.512116 -0.484061 -0.466548 -0.455463 -0.442699 -0.433206 -0.415847 -0.413640 -0.407648 -0.397960 -0.394854 -0.392298 -0.387290 -0.380695 -0.375218 -0.373116 -0.369341 -0.366791 -0.363203 -0.349037 -0.344991 -0.334507 -0.324682 -0.320214 -0.318353 -0.313358 -0.309668 -0.303690 -0.300691 -0.297877 -0.295733 -0.291432 -0.268956 -0.231156 -0.227534 -0.223285 -0.220611 -0.213176 -0.204713 -0.196419 -0.057775 -0.044616 -0.039693 -0.035223 -0.031843 -0.027744 -0.002063 0.032528 0.081514 0.089774 0.092462 0.095687 0.098728 0.101084 0.105686 0.114673 0.120855 0.127969 0.131528 0.133060 0.136004 0.137714 0.138881 0.142277 0.144726 0.149065 0.151587 0.161058 0.165356 0.171765 0.174202 0.180764 0.184829 0.187471 0.197385 0.203402 0.205934 0.215332 0.218337 0.219935 0.228552 0.231791 0.243703 0.249950 0.254093 0.259919 0.263299 0.272398 0.275189 0.279341 0.282467 0.285829 0.289437 0.293361 0.298644 0.301310 0.304941 0.323106 0.326599 0.334513 0.338374 0.340363 0.344746 0.349972 0.354359 0.356214 0.357774 0.361567 0.363972 0.369240 0.370042 0.373797 0.379792 0.383235 0.386298 0.391158 0.396466 0.400612 0.401828 0.409567 0.412740 0.416320 0.419114 0.421848 0.424003 0.428665 0.435259 0.440475 0.451101 0.457855 0.462220 0.465644 0.473995 0.477343 0.486333 0.496204 0.501057 0.506436 0.515923 0.520081 0.534301 0.551561 0.562830 0.576906 0.586057 0.592526 0.608005 0.617891 0.622077 0.624901 0.628615 0.630385 0.634253 0.640355 0.648148 0.657302 0.673761 0.685484 0.695993 0.710159 0.720036 0.726774 0.732054 0.744510 0.767013 0.803272 0.840219 0.849452 0.874031 0.878756 0.893558 0.913941 0.918401 0.921736 0.926839 0.930831 0.936461 0.940295 0.969431 0.980192 0.989805 1.003521 1.015050 1.024634 1.040750 1.057195 1.057389 1.071645 1.073566 1.076048 1.092524 1.100512 1.113556 1.123945 1.153525 1.156075 1.164495 1.181647 1.202655 1.216588 1.228770 1.250702 1.274133 1.297110 1.345252 1.366076 1.385019 1.397201 1.423888 1.468020 1.511153 1.513402 1.556177 1.766423 22.278233 22.319595 22.380150 22.496648 22.543849 22.553778 22.559956 22.564948 22.573404 22.581275 22.593954 22.644852 22.645929 22.664321 22.669519 22.688013 22.693007 22.700994 22.721206 22.774016 22.786102 22.793922 31.511940 41.579523 29.116710 22.044164 15.956645 15.955994 15.954940 15.955304 15.954991 15.955141 15.957572 15.955636 15.954955 15.955993 15.955864 15.954879 15.954873 15.955958 15.955562 15.954313 15.956226 15.955984 15.955779 15.954351 15.953992 15.957636 2.454675 2.091670 1.477097 1.541962 1.493779 1.517188 1.426243 1.666438 1.601372 1.623946 1.624813 1.556636 1.648656 1.580678 1.447337 1.390742 1.456763 1.435240 1.460360 1.586817 1.498446 1.305886 0.990445 1.149204 1.322397 1.220995 1.323563 1.268887 1.348557 1.220265 1.374485 1.343365 1.290337 1.248447 1.218089 1.262109 1.272656 1.547055 1.219235 1.399106 1.721350 1.186275 1.083665 1.201880 1.162454 1.193497 1.302082 1.276481 1.356501 1.384804 1.412953 1.432653 1.627102 1.341376 1.138350 1.186631 1.174025 1.242336 2.158626 1.542701 1.757862 1.424509 1.410270 1.414153 1.404838 1.476257 1.901643 1.253684 1.382101 1.612210 1.184419 1.361666 1.379665 1.285834 1.398906 1.428924 1.303750 1.207399 1.103592 1.326394 1.256026 1.142519 1.150962 1.196871 1.260800 1.292817 1.237488 1.221793 1.291436 1.401548 1.363668 1.413517 1.380326 1.382559 1.493920 1.416313 1.603935 1.128223 1.263907 0.992230 1.139231 0.985337 1.233188 1.228909 1.310574 1.245765 1.262999 1.314481 1.307169 1.368572 1.414223 1.672433 1.531102 1.800740 1.563851 1.356376 1.375045 1.595562 1.423242 1.656023 1.390104 1.834513 1.768162 1.802047 1.626512 2.111262 1.819645 2.115536 1.733806 1.443686 1.742676 1.780261 1.672409 1.783556 1.775815 1.734990 1.619086 1.826163 1.703062 1.811833 2.021301 1.925269 1.805532 2.024330 1.808697 1.842003 2.130019 2.276112 1.951369 2.189492 2.131154 1.951737 1.974764 1.762983 1.915607 1.988020 2.188210 2.087508 1.968644 1.989724 1.893098 1.874944 1.952927 2.285275 1.941098 2.375340 2.057958 2.508957 2.537706 3.051678 3.238021 2.387720 2.194525 2.001592 2.323074 2.004237 1.875671 2.111826 2.185228 2.557216 2.778115 2.730530 2.284355 2.329839 2.430492 2.708902 2.681922 2.587695 2.643742 2.781334 2.784438 2.907536 2.975572 2.905173 2.927794 2.945961 2.903263 2.940833 2.961470 2.939074 2.955586 2.958646 2.800709 2.973702 2.950534 2.954131 2.879107 2.843144 2.853419 2.580598 2.821921 2.743010 2.659462 2.750909 2.673233 2.665224 2.628348 2.660854 2.596287 2.679575 2.930682 2.783309 2.892264 2.835016 2.853756 2.926900 2.844795 2.891260 2.918468 3.042929 3.007776 3.107975 3.537340 5.179501 57.410368 57.410364 57.405197 57.402070 57.412707 57.405601 57.406610 57.404399 57.404933 57.402913 57.405289 57.398935 57.385099 57.395056 57.395954 57.398288 57.397343 57.396988 57.394682 57.382205 57.383209 57.384711 80.070999 105.842972 9.744302891059D+02 PT11552.100S 2018-04-16T17:20:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13250 0.85918 0.97048 0.86899 1.31430 1.03448 1.03488 0.43653 0.36420 0.23361 1.15915 0.83107 0.82389 0.75321 0.97257 1.13235 1.01421 0.10705 0.44600 0.21119 1.17425 0.81384 0.70999 0.79979 0.87352 0.87559 0.90525 0.13149 0.10274 0.19791 1.17442 0.81389 0.75486 0.40090 0.78973 0.86351 0.91780 0.14069 -0.09479 -0.25561 1.17441 0.81390 0.75448 0.39231 0.83461 0.82990 0.91094 -0.01337 0.00485 -0.22502 1.17454 0.81393 0.78415 0.29882 0.87254 0.75459 0.84535 0.08969 0.13459 0.03446 1.17438 0.81395 0.76066 0.36137 0.81362 0.84178 0.91741 -0.07072 0.13716 -0.04431 1.17436 0.81394 0.75073 0.39990 0.91293 0.81051 0.86609 -0.12099 0.14589 -0.07234 1.17439 0.81404 0.75164 0.55128 0.78758 0.89874 0.92551 0.21986 0.09089 0.21097 1.17439 0.81399 0.75488 0.55388 0.84215 0.85173 0.91721 0.09450 0.15600 0.17667 1.17438 0.81401 0.75191 0.56480 0.78656 0.90971 0.92082 0.22195 0.08932 0.15284 1.17439 0.81404 0.75151 0.54835 0.85749 0.84648 0.90761 0.19080 0.16409 0.19078 1.17426 0.81421 0.71918 0.69283 0.92782 0.86329 0.88078 0.24786 0.08566 0.15725 1.17435 0.81403 0.75199 0.55549 0.95452 0.78899 0.88310 0.07914 0.20917 0.13878 1.17440 0.81405 0.75277 0.54706 0.91939 0.79787 0.89472 0.10915 0.22569 0.15829 1.17442 0.81414 0.75538 0.52614 0.78105 0.90106 0.92131 0.22788 0.08628 0.03987 1.17442 0.81412 0.75532 0.52590 0.85175 0.83813 0.91400 0.14924 0.10249 0.10929 1.17442 0.81411 0.75467 0.53350 0.77548 0.89485 0.93298 0.20416 0.02096 0.13421 1.17441 0.81415 0.75490 0.52348 0.84501 0.84560 0.91414 0.09867 0.15944 0.09797 1.17441 0.81411 0.75398 0.54691 0.91288 0.79089 0.90113 -0.03134 0.22479 0.15204 1.17426 0.81438 0.72520 0.68378 0.92446 0.85044 0.92449 0.23680 0.11854 0.21620 1.17440 0.81416 0.75360 0.52472 0.93473 0.79389 0.88055 0.12857 0.20091 0.04726 1.17442 0.81416 0.75514 0.53813 0.78177 0.91345 0.90716 0.22142 0.15031 -0.01215 1.17442 0.81417 0.75523 0.53687 0.85722 0.84973 0.89462 0.18007 0.18334 -0.00231 0.51678 0.29042 0.49823 0.18550 0.51480 0.29414 0.51381 0.25334 0.51657 0.25587 0.51553 0.23486 0.51194 0.20791 0.51715 0.26403 0.50588 0.18808 0.51665 0.25366 0.51607 0.25878 0.51606 0.25985 0.51599 0.25689 0.51634 0.25999 0.50958 0.25705 0.51075 0.27002 0.51060 0.26633 0.51572 0.25612 0.51590 0.25752 0.51580 0.25509 0.51599 0.25700 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N C 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 -0.249138 -0.450678 -0.584352 0.494591 0.522986 0.197326 0.294706 0.318977 -0.424900 -0.335417 -0.386295 -0.445549 -0.563137 -0.349561 -0.393383 -0.227509 -0.234655 -0.239338 -0.227789 -0.239809 -0.668547 -0.252794 -0.243801 -0.243369 0.192802 0.316270 0.191062 0.232853 0.227560 0.249614 0.280147 0.218815 0.306039 0.229694 0.225151 0.224091 0.227129 0.223666 0.233377 0.219235 0.223065 0.228154 0.226585 0.229118 0.227009 0.00000 3.46523359e-01 6.75173234e-01 1.21979682e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8808 1.7161 3.1004 3.6515 -131.8598 -138.2397 -129.9838 1.6749 3.5799 -0.5500 1.5013 -4.8786 3.3773 1.6749 3.5799 -0.5500 48.4579 13.6044 -2.3550 -57.6029 -31.5169 -6.0920 -8.5330 -4.0351 -2.9522 19.3675 -7594.8515 -3238.5540 -1316.0704 178.7639 67.9987 -5.1780 -65.0885 7.1958 -26.4478 -1753.6016 -1460.4754 -717.9078 88.9788 -36.6499 -8.3616 0 -979.6190964 5.205E-9 3.851E-4 1.1161942,-3.6271505,2.5109563,1.2452474,2.6615679,-0.4089471 C01 [X(C22H21N1O1)] 0.3465234 0.6751732 1.2197968 @ -0.000504561 -0.000275496 -0.000983232 0.001017295 -0.000118459 -0.000457503 0.001339282 0.000198798 -0.001089597 -0.000716540 -0.000079766 0.000286827 -0.001514829 0.000163405 -0.000667871 -0.000648115 0.000614782 0.001769485 -0.000485832 0.000207457 0.000547606 0.000174307 -0.000105156 -0.000145700 -0.000104109 0.000368246 -0.000075571 0.000717692 -0.000532459 0.000512451 0.000190858 -0.000437567 0.000543327 -0.000023134 -0.000347237 0.000063223 -0.000287998 -0.000764529 0.000450577 0.000658586 0.000082160 -0.000496144 -0.000165489 -0.000221863 -0.000251703 0.000128320 -0.000347846 0.000127869 -0.000242709 -0.000275612 0.000409890 -0.000071722 0.000302968 0.000209385 0.000406376 0.000427552 -0.000047984 -0.000020310 0.000246853 0.000325716 0.000149551 0.000615269 0.000036758 -0.000076090 -0.000140313 0.000129863 0.000146216 -0.000321766 -0.000319366 0.000045788 0.000309896 -0.000451180 0.000269303 0.000018215 0.000201939 -0.000388057 0.000190614 0.000083776 -0.000076600 0.000048213 -0.000324082 0.000157589 0.000199584 -0.000266667 0.000176422 0.000007612 -0.000061849 -0.000048695 0.000257469 -0.000077645 -0.000049984 -0.000006589 -0.000013930 -0.000000740 0.000023770 -0.000081694 -0.000034076 -0.000092823 0.000159460 -0.000061027 -0.000025070 0.000059787 -0.000025369 -0.000055699 -0.000071637 0.000086818 -0.000060560 0.000010787 0.000083146 -0.000042116 0.000038032 -0.000007604 0.000072431 -0.000032831 -0.000135504 -0.000089240 -0.000037570 -0.000042059 -0.000145498 -0.000085652 0.000029235 0.000081423 0.000023100 -0.000062327 -0.000015146 0.000020959 -0.000083984 0.000090287 0.000010175 0.000045488 -0.000073485 0.000016222 0.000055190 0.000047290 0.000002193 294.2414999999998 AuxInfo=1/0/N:21,13,23,24,16,18,17,19,22,20,15,9,11,10,12,14,8,4,5,7,3,6,2,1/E:(3,4)(5,6,7,8)(12,13,14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,24.1/rA:45O1NCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s2;s7;s4;s5;s4;s5;s8;s7;s8;s9;s10;s11;s12;s14;s13;s15s20;s16s18;s17s19;s3;s2;s13;s13;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s21;s21;s21;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000295201 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C22H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2414999999998 0 1 AuxInfo=1/0/N:21,13,23,24,16,18,17,19,22,20,15,9,11,10,12,14,8,4,5,7,3,6,2,1/E:(3,4)(5,6,7,8)(12,13,14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,24.1/rA:45O1NCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s2;s7;s4;s5;s4;s5;s8;s7;s8;s9;s10;s11;s12;s14;s13;s15s20;s16s18;s17s19;s3;s2;s13;s13;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s21;s21;s21;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7361.inp" -scrdir="/scratch/" chk=000295201-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 000295201 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 16 14 12 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 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| 0.001754 0.000383 0.074673 0.025768 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.789969e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1881.5636926852 282 660 282 84 84 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 45 45 45 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 0 294.2414999999998 AuxInfo=1/0/N:21,13,23,24,16,18,17,19,22,20,15,9,11,10,12,14,8,4,5,7,3,6,2,1/E:(3,4)(5,6,7,8)(12,13,14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,24.1/rA:45O1NCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s2;s7;s4;s5;s4;s5;s8;s7;s8;s9;s10;s11;s12;s14;s13;s15s20;s16s18;s17s19;s3;s2;s13;s13;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s21;s21;s21;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349424 0.000000 2.475767 2.464518 0.000000 3.208410 3.372366 1.541869 0.000000 2.979723 3.638799 1.534473 2.571702 0.000000 1.265085 1.392382 1.555313 2.545365 2.542816 0.000000 3.005829 1.429291 3.860190 4.659139 4.945437 2.547920 0.000000 4.411138 2.449508 4.863924 5.576019 6.047205 3.786860 1.432644 0.000000 4.595521 4.347844 2.545740 1.418961 3.389600 3.784862 5.656624 6.339041 0.000000 3.135328 4.561138 2.576822 3.116640 1.418208 3.244021 5.734630 6.986859 4.051417 0.000000 3.146522 3.911023 2.599050 1.419076 3.447074 2.978883 4.944211 5.970113 2.442211 3.475365 0.000000 4.094805 4.311022 2.551735 3.712771 1.417112 3.525919 5.582274 6.523785 4.190256 2.441655 4.780553 0.000000 5.209829 2.912541 4.919978 5.529884 6.187971 4.277972 2.591292 1.526068 5.963999 7.320703 6.172815 6.504164 0.000000 2.908749 2.488629 4.587316 5.361786 5.448862 3.060716 1.419583 2.476717 6.546348 5.943839 5.351861 6.193114 3.889106 0.000000 5.377571 3.735248 6.191930 6.878352 7.321328 4.980031 2.441660 1.414374 7.689324 8.169565 7.123073 7.803184 2.542208 2.820128 0.000000 5.608884 5.497191 3.858221 2.463133 4.639280 4.946042 6.697619 7.323469 1.412684 5.040635 2.826884 5.496918 6.920782 7.528849 8.610768 0.000000 4.308768 5.788026 3.871225 4.457672 2.454963 4.517911 6.910394 8.167777 5.223349 1.411536 4.809155 2.816284 8.517073 7.027594 9.315169 6.152062 0.000000 4.496113 5.156059 3.890088 2.457298 4.678612 4.357204 6.105728 7.004704 2.816036 4.587556 1.413233 5.957017 7.099631 6.515052 8.107539 2.442136 5.802311 0.000000 5.056104 5.598543 3.860876 4.898414 2.462449 4.730512 6.789653 7.780044 5.336209 2.827531 5.827854 1.414405 7.830680 7.244858 9.000086 6.535016 2.443716 6.940501 0.000000 4.260370 3.768923 5.984472 6.710953 6.847000 4.467953 2.448674 2.848385 7.859899 7.315190 6.623726 7.537142 4.373592 1.410914 2.437766 8.783875 8.352686 7.695928 8.552639 0.000000 5.514961 3.384285 4.970826 5.136893 6.418443 4.552098 3.341415 2.570303 5.358575 7.494649 5.671421 6.917062 1.553879 4.605274 3.499115 6.060553 8.797474 6.336594 8.315199 5.164448 0.000000 5.335481 4.262900 6.677588 7.379525 7.679555 5.270519 2.834044 2.470323 8.371040 8.328060 7.419582 8.259775 3.856491 2.451789 1.413116 9.276816 9.413162 8.426755 9.357439 1.412446 4.719814 0.000000 5.573241 5.841888 4.389754 2.848916 5.175760 5.181984 6.897116 7.625760 2.448478 5.270510 2.455093 6.266106 7.442862 7.519734 8.805085 1.414002 6.411033 1.414099 7.255727 8.715020 6.520054 9.306159 0.000000 5.147650 6.233816 4.379966 5.203738 2.845704 5.139222 7.379808 8.525683 5.777884 2.453961 5.842803 2.447581 8.748028 7.619914 9.697026 6.824183 1.415571 6.877439 1.412861 8.927148 9.165791 9.891195 7.321704 0.000000 3.328854 2.489212 1.108144 2.146203 2.132548 2.174892 3.903237 4.633558 2.611108 3.439157 3.427606 2.563644 4.384621 4.896136 6.027397 4.007777 4.583462 4.578822 3.974673 6.232391 4.479965 6.719728 4.817067 4.802549 0.000000 3.217767 1.021117 2.504758 3.357608 3.769453 2.053687 2.079276 2.553307 4.026643 4.903060 4.173673 4.240515 2.432332 3.368121 3.959335 5.211180 6.116885 5.323085 5.605002 4.526163 2.831963 4.769900 5.769684 6.418564 2.090298 0.000000 5.064986 2.728199 4.403019 5.191158 5.543762 3.998657 2.845838 2.192468 5.547675 6.784489 6.051440 5.671271 1.111855 4.217871 3.363907 6.637917 7.901837 7.062490 6.973672 4.915978 2.193803 4.584699 7.328206 7.990867 3.699236 2.002677 0.000000 6.234864 3.956464 5.975665 6.611909 7.191388 5.336455 3.460089 2.152632 6.974509 8.356496 7.270940 7.394378 1.105314 4.618946 2.616940 7.905140 9.512611 8.166246 8.683595 4.833637 2.176785 4.023361 8.461917 9.664983 5.374219 3.481309 1.756340 0.000000 5.081774 4.506577 2.726076 2.180374 3.423757 4.107122 5.863319 6.418563 1.097619 4.343730 3.437962 3.853552 5.853212 6.889022 7.814581 2.175039 5.387149 3.913573 5.004445 8.201075 5.359128 8.615763 3.440035 5.672696 2.374542 3.986111 5.270682 6.790740 0.000000 2.830687 4.584513 2.784678 2.919726 2.177800 3.197866 5.661140 6.969114 4.014093 1.093366 2.818095 3.433894 7.410447 5.739347 8.092717 4.806597 2.174648 3.860681 3.920859 7.081563 7.449157 8.158144 4.747579 3.442941 3.822886 5.049200 7.023910 8.484403 4.565995 0.000000 2.417657 3.711929 2.813220 2.178472 3.534235 2.669045 4.558175 5.734643 3.435822 3.357825 1.095498 4.935513 6.206416 4.692648 6.772023 3.922338 4.670941 2.179695 5.913230 5.932769 5.881836 6.872340 3.446647 5.807677 3.792030 4.231792 6.161851 7.302790 4.344414 2.533348 0.000000 4.516408 4.135735 2.745010 3.969247 2.180391 3.694939 5.388179 6.122685 4.255909 3.438304 5.205829 1.098089 5.904305 6.196171 7.426105 5.621412 3.914361 6.368888 2.176247 7.489974 6.378530 8.038964 6.551191 3.439327 2.295503 3.839216 4.969273 6.712615 3.696278 4.343848 5.449955 0.000000 2.178602 2.715130 4.297515 5.064751 4.955326 2.750896 2.170834 3.457838 6.371392 5.225154 4.918973 5.808803 4.759580 1.091069 3.911088 7.343799 6.248917 6.124355 6.749966 2.184381 5.368157 3.445880 7.242222 6.947126 4.826266 3.717623 4.945103 5.579141 6.798097 4.947786 4.115660 6.000734 0.000000 6.416511 4.611240 7.025611 7.669932 8.196989 5.924307 3.433991 2.165119 8.351598 9.124159 7.977057 8.598689 2.717789 3.917196 1.097069 9.232320 10.276221 8.893498 9.816896 3.432142 3.612983 2.175953 9.486549 10.597374 6.739807 4.653288 3.617550 2.346381 8.405466 9.080087 7.709392 8.120632 5.008145 0.000000 6.639809 6.344864 4.722046 3.452402 5.432482 5.896457 7.551425 8.053122 2.176629 5.902509 3.922927 6.107483 7.478811 8.474262 9.352209 1.096064 6.914504 3.438125 7.093565 9.711697 6.538937 10.115889 2.180921 7.458160 4.688590 5.931100 7.153708 8.393535 2.499679 5.767233 5.018381 6.129100 8.350049 9.891856 0.000000 4.850084 6.600110 4.748604 5.147315 3.444887 5.270293 7.645903 8.964213 5.943374 2.173590 5.242313 3.912230 9.410301 7.611060 10.054071 6.713084 1.095953 6.099011 3.437394 8.891142 9.650502 10.038822 6.786431 2.179674 5.558140 7.016840 8.858707 10.424591 6.228851 2.499796 5.007538 5.010311 6.735367 11.052558 7.493194 0.000000 4.909102 5.814893 4.770487 3.446388 5.494655 5.004173 6.600169 7.533159 3.912011 5.205985 2.173992 6.834811 7.772794 6.819243 8.515685 3.436631 6.356257 1.095988 7.751382 7.901767 6.989855 8.693493 2.178701 7.547363 5.543554 6.107216 7.845559 8.828518 5.009550 4.323292 2.503512 7.317886 6.365724 9.324386 4.346318 6.494462 0.000000 5.994753 6.298528 4.730003 5.812826 3.452019 5.588659 7.446897 8.323712 6.115532 3.923514 6.834646 2.178858 8.277426 7.961553 9.525577 7.325161 3.439788 7.933898 1.096001 9.219453 8.852381 9.941732 8.157038 2.180327 4.646248 6.205469 7.338198 9.041775 5.628795 5.016845 6.958579 2.501573 7.543373 10.278607 7.781881 4.346968 8.782665 0.000000 6.045280 4.081960 5.816328 5.861589 7.294161 5.236822 3.735426 2.835950 6.136306 8.274605 6.181464 7.892346 2.195992 4.792076 3.362385 6.688942 9.610743 6.728236 9.287937 5.103587 1.104382 4.504534 6.971615 10.070047 5.448631 3.728638 3.108982 2.518741 6.259084 8.119271 6.313258 7.411773 5.624191 3.327358 7.179199 10.406688 7.244668 9.866583 0.000000 6.338141 4.172206 5.412001 5.506585 6.823380 5.269427 4.323298 3.525902 5.450347 7.986242 6.191834 7.188385 2.206293 5.645512 4.427936 6.084422 9.257536 6.754530 8.582640 6.228398 1.105694 5.723789 6.711461 9.527676 4.752830 3.424847 2.512119 2.524149 5.288094 8.019701 6.561021 6.539624 6.381561 4.373891 6.384463 10.157900 7.488729 9.037465 1.788833 0.000000 4.761539 2.858258 4.134804 4.118874 5.640638 3.804449 3.131247 2.851032 4.387418 6.634468 4.589132 6.294983 2.220150 4.355951 3.961873 5.058326 7.979729 5.231478 7.704302 5.139994 1.105517 4.987703 5.449542 8.453711 3.779820 2.377966 2.603395 3.113280 4.529828 6.513258 4.849994 5.883205 4.936698 4.326609 5.622226 8.790489 5.898122 8.337158 1.778376 1.789985 0.000000 4.680884 4.652620 6.688960 7.392229 7.421946 5.137378 3.437495 3.943978 8.621115 7.716302 7.161078 8.156360 5.469139 2.168081 3.434707 9.509783 8.669003 8.207860 9.067768 1.095610 6.221341 2.180255 9.328786 9.305819 7.055836 5.490561 5.993807 5.907999 9.029005 7.414807 6.350738 8.216245 2.509578 4.342695 10.482272 9.096649 8.298016 9.760425 6.107152 7.297163 6.144615 0.000000 6.349128 5.358170 7.770257 8.452103 8.753958 6.350048 3.929418 3.457850 9.439505 9.369441 8.439277 9.319161 4.722109 3.446015 2.180305 10.310497 10.427564 9.402069 10.386896 2.183527 5.554376 1.095392 10.297262 10.905028 7.811184 5.845179 5.502713 4.698619 9.691888 9.178183 7.861472 9.092029 4.355786 2.506903 11.142598 11.022026 9.608198 10.949562 5.198551 6.516745 5.915659 2.520831 0.000000 6.585146 6.870052 5.485511 3.944762 6.234922 6.245636 7.863291 8.536625 3.442867 6.249067 3.448232 7.307124 8.322206 8.458595 9.667558 2.182096 7.320778 2.182921 8.246076 9.599368 7.282197 10.162425 1.095847 8.254784 5.889253 6.788056 8.265253 9.308468 4.345912 5.679018 4.351922 7.595854 8.189434 10.309787 2.516166 7.609507 2.513906 9.136103 7.641790 7.418000 6.238006 10.187421 11.119464 0.000000 6.131883 7.283751 5.475915 6.266900 3.941660 6.197869 8.387157 9.535734 6.791943 3.446714 6.856831 3.442504 9.777035 8.562375 10.674156 7.779716 2.183532 7.834894 2.180857 9.831419 10.238748 10.822794 8.260594 1.095959 5.875467 7.478043 8.997115 10.668249 6.661675 4.347497 6.798099 4.345715 7.855750 11.576587 8.365998 2.513671 8.459794 2.515329 11.148928 10.589614 9.542566 10.151743 11.812635 9.149307 0.000000 C22H21NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 AuxInfo=1/0/N:21,13,23,24,16,18,17,19,22,20,15,9,11,10,12,14,8,4,5,7,3,6,2,1/E:(3,4)(5,6,7,8)(12,13,14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,24.1/rA:45O1NCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s2;s7;s4;s5;s4;s5;s8;s7;s8;s9;s10;s11;s12;s14;s13;s15s20;s16s18;s17s19;s3;s2;s13;s13;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s21;s21;s21;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3101642 0.1509319 0.1237590 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= 17391 NPrTT= 88977 LenC2= 15001 LenP2D= 46641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.29D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 272 272 272 272 273 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -979.196364194963 -979.157094417001 0.039269777963 -979.448932233788 -0.291837816787 -979.456865743213 -0.007933509425 -979.581385884464 -0.124520141251 -979.617487435867 -0.036101551404 -979.618453311634 -0.000965875767 -979.618977903448 -0.000524591814 -979.618989122607 -0.000011219159 -979.619077704155 -0.000088581548 -979.619085576764 -0.000007872609 -979.619081283802 0.000004292962 -979.619087871937 -0.000006588135 -979.619088100898 -0.000000228962 -979.619088112726 -0.000000011828 -979.619088112925 -0.000000000199 -979.619088113020 -0.000000000095 -979.619088113055 -0.000000000035 -979.619088113 18 9.744303230006e+02 -6.039672715118e+03 2.204059611319e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261064 IEndB= 261064 NGot= 402653184 MDV= 402488567 LenX= 402488567 LenY= 402408602 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652448 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= 750000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 4.85D+02 1.34D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 1.16D+02 2.05D+00. 135 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 3.32D-01 4.96D-02. 135 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 1.24D-04 7.06D-04. 92 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 2.56D-08 1.54D-05. 6 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 3.12D-12 1.62D-07. 3 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 2.37D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 641 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.485 2.732 229.315 -1.041 8.653 226.089 459.992 10.434 383.399 15.391 30.710 503.413 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7895.800S 2018-04-16T17:53:26.000+02:00 -18.74279 -14.04693 -10.01077 -9.95306 -9.93235 -9.92310 -9.91873 -9.91643 -9.91592 -9.90904 -9.90849 -9.90743 -9.90694 -9.90520 -9.90472 -9.90362 -9.90274 -9.90268 -9.90230 -9.90186 -9.90101 -9.89761 -9.89710 -9.89594 -0.95732 -0.86822 -0.78788 -0.77434 -0.77132 -0.72628 -0.71930 -0.67810 -0.67553 -0.67325 -0.66896 -0.65937 -0.62888 -0.58205 -0.57907 -0.55237 -0.54285 -0.53830 -0.53734 -0.52193 -0.51212 -0.48406 -0.46655 -0.45546 -0.44270 -0.43321 -0.41585 -0.41364 -0.40765 -0.39796 -0.39485 -0.39230 -0.38729 -0.38069 -0.37522 -0.37312 -0.36934 -0.36679 -0.36320 -0.34904 -0.34499 -0.33451 -0.32468 -0.32021 -0.31835 -0.31336 -0.30967 -0.30369 -0.30069 -0.29788 -0.29573 -0.29143 -0.26895 -0.23116 -0.22754 -0.22329 -0.22061 -0.21318 -0.20471 -0.19642 -0.05777 -0.04462 -0.03969 -0.03522 -0.03184 -0.02774 -0.00206 0.03253 0.08152 0.08977 0.09246 0.09569 0.09873 0.10108 0.10569 0.11467 0.12085 0.12797 0.13153 0.13306 0.13600 0.13771 0.13888 0.14228 0.14473 0.14906 0.15159 0.16106 0.16536 0.17176 0.17420 0.18076 0.18483 0.18747 0.19739 0.20340 0.20593 0.21534 0.21834 0.21994 0.22855 0.23178 0.24371 0.24995 0.25409 0.25992 0.26330 0.27240 0.27519 0.27935 0.28247 0.28583 0.28943 0.29336 0.29865 0.30131 0.30494 0.32311 0.32660 0.33451 0.33838 0.34036 0.34475 0.34997 0.35436 0.35621 0.35778 0.36157 0.36398 0.36924 0.37004 0.37380 0.37979 0.38324 0.38630 0.39116 0.39646 0.40061 0.40184 0.40953 0.41274 0.41634 0.41912 0.42185 0.42400 0.42866 0.43526 0.44048 0.45111 0.45785 0.46222 0.46565 0.47400 0.47735 0.48633 0.49620 0.50106 0.50644 0.51593 0.52008 0.53430 0.55156 0.56283 0.57691 0.58606 0.59253 0.60800 0.61789 0.62208 0.62490 0.62862 0.63039 0.63425 0.64035 0.64815 0.65731 0.67376 0.68548 0.69599 0.71016 0.72003 0.72677 0.73206 0.74450 0.76701 0.80328 0.84022 0.84946 0.87404 0.87876 0.89356 0.91394 0.91840 0.92173 0.92684 0.93083 0.93646 0.94030 0.96943 0.98019 0.98980 1.00352 1.01505 1.02463 1.04076 1.05720 1.05740 1.07165 1.07356 1.07605 1.09252 1.10051 1.11355 1.12395 1.15352 1.15607 1.16450 1.18164 1.20266 1.21659 1.22876 1.25070 1.27414 1.29712 1.34526 1.36608 1.38502 1.39720 1.42389 1.46803 1.51115 1.51340 1.55618 1.76643 22.27823 22.31959 22.38015 22.49665 22.54385 22.55378 22.55995 22.56495 22.57340 22.58128 22.59395 22.64485 22.64593 22.66432 22.66952 22.68801 22.69301 22.70099 22.72121 22.77402 22.78610 22.79392 31.51194 41.57953 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N C 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 -0.249148 -0.450660 -0.584214 0.494540 0.522923 0.197306 0.294642 0.319047 -0.424865 -0.335376 -0.386286 -0.445527 -0.563107 -0.349594 -0.393386 -0.227522 -0.234638 -0.239348 -0.227803 -0.239795 -0.668610 -0.252798 -0.243794 -0.243368 0.192780 0.316249 0.191054 0.232851 0.227545 0.249602 0.280129 0.218808 0.306054 0.229698 0.225157 0.224082 0.227129 0.223669 0.233387 0.219247 0.223077 0.228151 0.226590 0.229113 0.227008 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C C C C C C C C C C C C C C C C -0.249148 -0.134411 -0.391434 0.494540 0.522923 0.197306 0.294642 0.319047 -0.197319 -0.085774 -0.106158 -0.226719 -0.139201 -0.043541 -0.163688 -0.002365 -0.010557 -0.012219 -0.004133 -0.011644 0.007101 -0.026208 -0.014681 -0.016360 0.00000 3.35339479e-01 7.07167800e-01 1.20473678e+00 2.83485346e+02 2.73223356e+00 2.29314648e+02 -1.04094956e+00 8.65260001e+00 2.26088909e+02 -2.4859 -0.0008 -0.0006 -0.0002 4.1150 5.1181 13.6406 23.7143 34.1634 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7309 23.6381 34.0578 36.2546 57.1574 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