Gaussian 09 GINC-KIMIK2019 CBGUSER 000195614 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 302.1808999999998 0 1 AuxInfo=1/0/N:23,20,11,21,15,17,22,12,13,10,16,14,19,18,8,9,6,7,5,3,2,4,1/CRV:4.3,6.3,7.3,11.3,12.3,13.3,14.3,15.2,16.2,22.1/rA:40OOOO1NNNN2N2CCCCC3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s5;s10;s2s11;s1s12;s5s6;s3s13;s8s14;s5s8;s6s7s9;s4s7s16;s6;s7;s9s21;s22;s10;s11;s11;s12;s13;s15;s15;s17;s2;s20;s20;s20;s21;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32083.inp" -scrdir="/scratch/" chk=000195614.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000195614 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 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 17 20 20 20 21 21 22 23 23 23 10 13 12 32 15 37 19 10 14 17 14 18 20 18 19 21 16 17 18 22 11 24 12 25 26 13 27 15 28 16 29 30 19 31 33 34 35 22 36 23 38 39 40 1.4408 1.4574 1.4334 0.9808 1.4298 0.9808 1.2015 1.4775 1.4057 1.4481 1.3991 1.4241 1.4838 1.4321 1.4658 1.42 1.4045 1.3273 1.352 1.4169 1.5352 1.1165 1.5372 1.1056 1.1109 1.5543 1.1089 1.5341 1.1112 1.4223 1.1043 1.1073 1.4513 1.088 1.1041 1.1063 1.1107 1.3896 1.0744 1.4766 1.1025 1.0979 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 15 10 10 14 14 14 18 18 18 19 16 18 1 1 1 5 5 11 10 10 10 12 12 25 2 2 2 11 11 13 1 1 1 12 12 15 5 5 6 3 3 3 13 13 29 8 8 14 5 5 8 6 6 7 4 4 7 6 6 6 33 33 34 7 7 22 9 9 21 22 22 22 38 38 39 1 2 3 5 5 5 6 6 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 13 32 37 14 17 17 18 20 20 19 21 21 17 22 5 11 24 11 24 24 12 25 26 25 26 26 11 13 27 13 27 27 12 15 28 15 28 28 6 16 16 13 29 30 29 30 30 14 19 19 8 31 31 7 9 9 7 16 16 33 34 35 34 35 35 22 36 36 21 23 23 38 39 40 39 40 40 109.8932 110.9317 110.6475 127.2036 127.137 105.432 114.2146 121.2889 117.3605 126.3117 105.2959 128.3772 106.6743 105.4984 107.5917 106.3613 104.519 113.0503 110.0934 114.5558 105.2479 110.6536 113.6342 111.3922 110.6192 105.4236 105.4005 109.5142 109.2927 105.4552 113.79 113.0352 106.5563 104.9339 106.8978 113.895 111.1585 112.7503 129.0215 106.3024 124.4226 108.6252 111.3138 103.8619 111.4586 112.4594 108.8945 109.9138 125.4662 124.6197 111.5674 121.0984 127.3306 121.1402 127.1591 111.6124 118.8916 132.1829 108.9242 109.0515 112.3555 110.8225 109.8971 106.7973 107.7621 106.9857 121.4315 131.5826 110.6055 120.6853 128.7092 110.9655 112.1907 111.0924 107.8754 106.568 107.9096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 10 32 32 32 37 37 37 14 14 14 17 17 17 10 10 17 17 10 10 14 14 18 18 20 20 14 14 20 20 14 14 14 18 18 18 19 19 21 21 18 18 21 21 18 18 19 19 17 17 16 16 22 22 18 18 1 1 1 5 5 5 24 24 24 10 10 10 25 25 25 26 26 26 2 2 2 11 11 11 27 27 27 1 1 1 12 12 12 28 28 28 5 5 6 6 8 8 14 14 7 7 36 36 9 9 9 21 21 21 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 21 21 21 21 22 22 22 22 22 22 10 10 10 13 13 13 12 12 12 15 15 15 10 10 10 10 10 10 14 14 14 14 17 17 17 17 14 14 14 14 18 18 18 18 20 20 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 16 16 17 17 18 18 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 22 22 22 22 23 23 23 23 23 23 5 11 24 12 15 28 11 13 27 13 29 30 1 11 24 1 11 24 6 16 6 16 8 31 8 31 5 16 5 16 7 9 7 9 33 34 35 33 34 35 6 9 6 9 4 16 4 16 22 36 22 36 14 19 5 31 6 7 21 23 12 25 26 12 25 26 12 25 26 2 13 27 2 13 27 2 13 27 1 15 28 1 15 28 1 15 28 3 29 30 3 29 30 3 29 30 8 19 8 19 4 7 4 7 9 23 9 23 38 39 40 38 39 40 94.7721 -26.6384 -148.2013 19.3555 140.4628 -99.5824 164.7465 -82.2445 42.0815 -80.612 42.4732 159.4936 78.7951 -164.0714 -34.5351 -94.9138 22.2197 151.7559 7.6745 -177.9918 -177.5249 -3.1912 178.0586 -1.3065 3.2534 -176.1116 179.6396 6.2364 -30.7043 155.8924 -7.0592 176.6524 -157.9751 25.7365 89.2837 -32.8121 -153.4303 -121.9664 115.9378 -4.6804 4.9761 -178.205 -176.3506 0.4682 178.5266 -1.1155 0.1591 -179.483 -0.3032 179.5551 178.333 -1.8086 -0.26 179.5422 -1.8508 177.4654 176.1542 -0.4291 0.2275 -179.7427 22.7806 -97.6688 143.9593 -95.0746 144.476 26.1041 137.7036 17.2542 -101.1177 104.7951 -11.0309 -135.4721 -135.2431 108.9309 -15.5103 -18.334 -134.16 101.3987 -117.1992 127.602 -1.0814 -4.2259 -119.4247 111.892 120.6878 5.489 -123.1943 177.1611 54.1631 -68.452 -66.6885 170.3135 47.6983 61.1816 -61.8164 175.5685 2.2655 -177.5387 176.9297 -2.8745 0.6533 -179.7697 -179.5728 0.0043 0.0577 -179.9752 -179.7807 0.1864 60.6747 -178.5746 -57.6908 -119.2895 1.4611 122.3449 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 12582 LenP2D= 39920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 9.66D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00137 0.00366 0.00388 0.00571 0.00847 0.00996 0.01076 0.01089 0.01152 0.01208 0.01254 0.01447 0.01510 0.01578 0.01584 0.01712 0.01843 0.01933 0.02471 0.03164 0.03469 0.03624 0.04302 0.04369 0.04742 0.04834 0.05107 0.05370 0.05474 0.05669 0.05820 0.06235 0.06914 0.07135 0.07329 0.07391 0.07471 0.07735 0.07898 0.08347 0.09161 0.11320 0.12665 0.13756 0.15275 0.15709 0.15895 0.15938 0.15999 0.16003 0.16007 0.16023 0.16094 0.16184 0.16545 0.17346 0.19309 0.21016 0.21932 0.23557 0.23885 0.24078 0.24929 0.24989 0.24999 0.25014 0.25398 0.25605 0.25939 0.26433 0.28532 0.29001 0.29617 0.31188 0.32188 0.32468 0.32565 0.32598 0.32753 0.32907 0.33025 0.33082 0.33194 0.33251 0.33431 0.33489 0.33902 0.34385 0.34807 0.34960 0.35201 0.35409 0.35876 0.36446 0.36730 0.36937 0.37933 0.39115 0.39969 0.40141 0.40788 0.41258 0.42189 0.42529 0.43065 0.45109 0.45617 0.49799 0.51175 0.51742 0.53934 0.57524 0.93447 RFO step: Lambda=-1.16479816D-07. 1 2 3 0.00069837 0.00000111 0.00000000 0.00000111 0.00000016 0.00000016 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 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 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 2.79730 2.80968 2.76885 1.87363 2.79555 1.86977 2.37492 2.78704 2.65077 2.69830 2.61596 2.64807 2.79653 2.65983 2.74780 2.66517 2.66039 2.51515 2.53423 2.68202 2.92033 2.07464 2.93148 2.08112 2.07951 2.94938 2.09225 2.88895 2.09958 2.68625 2.09077 2.08315 2.74621 2.05610 2.08851 2.08279 2.08022 2.63442 2.05003 2.83400 2.08879 2.08387 2.08884 1.84015 1.88376 1.91072 2.23300 2.20361 1.84440 2.01585 2.21576 2.05062 2.21199 1.84811 2.22285 1.84260 1.82982 1.94339 1.81885 1.84413 1.98446 1.89775 1.96960 1.83990 1.88486 1.98993 1.92819 1.93672 1.88373 1.90095 1.96113 1.91588 1.82450 1.93865 1.92133 1.84263 1.91082 1.90600 1.98311 1.89058 1.92782 2.26256 1.85063 2.16992 1.87779 1.95320 1.84904 1.94661 1.93387 1.90115 1.92279 2.21253 2.14787 1.96374 2.12202 2.19689 2.10931 2.20998 1.96385 2.10613 2.26634 1.91071 1.94256 1.92517 1.86172 1.92850 1.88522 1.91908 1.85609 2.10816 2.31893 1.92691 2.10889 2.24739 1.93537 1.93733 1.93522 1.89202 1.86986 1.89191 1.46187 -0.68436 -2.76384 0.61026 2.75134 -1.41911 3.08152 -1.18870 0.95549 -1.56338 0.58084 2.65059 1.34583 -2.88916 -0.67900 -1.71452 0.33368 2.54383 0.02222 -3.10604 3.09579 -0.03247 3.10541 -0.00314 0.03034 -3.07820 3.11661 -0.04050 -0.07350 3.05257 0.01689 -3.13627 -3.08099 0.04903 1.36244 -0.78468 -2.86830 -1.82853 2.30754 0.22392 0.01248 -3.11907 3.13158 0.00004 3.12248 -0.01747 0.00810 -3.13185 -0.00124 3.14053 3.11768 -0.02374 -0.00738 3.13620 -0.01424 3.09262 -3.12969 0.00115 -0.00196 -3.14121 0.48795 -1.57343 2.61643 -1.63123 2.59058 0.49725 2.48000 0.41862 -1.67470 1.97998 -0.11947 -2.19106 -2.27116 1.91257 -0.15901 -0.18252 -2.28197 1.92963 -2.34796 1.84106 -0.30811 -0.28920 -2.38337 1.75065 1.79411 -0.30007 -2.44923 -3.10529 1.02962 -1.09146 -1.05020 3.08471 0.96363 1.07843 -1.06984 3.09226 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0.00013 -0.00013 -0.00041 -0.00014 -0.00024 0.00003 -0.00045 -0.00045 -0.00051 -0.00074 -0.00074 -0.00081 2.79736 2.80983 2.76892 1.87370 2.79548 1.86975 2.37496 2.78713 2.65072 2.69830 2.61596 2.64807 2.79668 2.65963 2.74794 2.66507 2.66051 2.51515 2.53423 2.68204 2.92031 2.07459 2.93149 2.08110 2.07950 2.94939 2.09225 2.88891 2.09956 2.68620 2.09076 2.08318 2.74613 2.05616 2.08848 2.08285 2.08021 2.63452 2.05003 2.83404 2.08877 2.08388 2.08883 1.84003 1.88342 1.91088 2.23309 2.20355 1.84442 2.01582 2.21574 2.05063 2.21197 1.84818 2.22279 1.84255 1.82982 1.94344 1.81894 1.84409 1.98443 1.89760 1.96970 1.83986 1.88475 1.98986 1.92803 1.93682 1.88400 1.90113 1.96095 1.91584 1.82453 1.93863 1.92135 1.84261 1.91085 1.90599 1.98299 1.89056 1.92795 2.26254 1.85065 2.16991 1.87756 1.95318 1.84954 1.94661 1.93375 1.90107 1.92279 2.21249 2.14791 1.96375 2.12182 2.19709 2.10936 2.20991 1.96386 2.10605 2.26646 1.91068 1.94250 1.92514 1.86152 1.92822 1.88535 1.91952 1.85607 2.10825 2.31886 1.92684 2.10893 2.24742 1.93535 1.93721 1.93515 1.89209 1.86996 1.89196 1.46186 -0.68442 -2.76403 0.61039 2.75134 -1.41895 3.08148 -1.18870 0.95537 -1.56762 0.57642 2.64636 1.34660 -2.88827 -0.67812 -1.71484 0.33348 2.54364 0.02093 -3.10675 3.09540 -0.03228 3.10620 -0.00265 0.03024 -3.07861 3.11747 -0.04031 -0.07344 3.05197 0.01668 -3.13676 -3.08048 0.04925 1.36214 -0.78457 -2.86859 -1.82963 2.30684 0.22282 0.01254 -3.11876 3.13185 0.00055 3.12235 -0.01737 0.00772 -3.13199 -0.00129 3.14034 3.11784 -0.02372 -0.00722 3.13670 -0.01427 3.09290 -3.13017 0.00041 -0.00125 -3.14075 0.48793 -1.57319 2.61645 -1.63135 2.59072 0.49717 2.48002 0.41890 -1.67464 1.98003 -0.11933 -2.19094 -2.27134 1.91248 -0.15913 -0.18241 -2.28177 1.92980 -2.34830 1.84076 -0.30849 -0.28939 -2.38352 1.75042 1.79391 -0.30021 -2.44946 -3.10520 1.02991 -1.09099 -1.05019 3.08492 0.96403 1.07844 -1.06964 3.09265 0.02555 -3.11827 -3.10307 0.03630 -0.00637 3.13312 3.13783 -0.00587 0.00160 3.14088 -3.14004 -0.00075 1.03596 3.14018 -1.03908 -2.10310 0.00112 2.10503 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000015 0.004965 0.000698 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.484216e-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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 17 20 20 20 21 21 22 23 23 23 10 13 12 32 15 37 19 10 14 17 14 18 20 18 19 21 16 17 18 22 11 24 12 25 26 13 27 15 28 16 29 30 19 31 33 34 35 22 36 23 38 39 40 1.4803 1.4868 1.4652 0.9915 1.4793 0.9894 1.2568 1.4748 1.4027 1.4279 1.3843 1.4013 1.4799 1.4075 1.4541 1.4103 1.4078 1.331 1.3411 1.4193 1.5454 1.0979 1.5513 1.1013 1.1004 1.5607 1.1072 1.5288 1.111 1.4215 1.1064 1.1024 1.4532 1.088 1.1052 1.1022 1.1008 1.3941 1.0848 1.4997 1.1053 1.1027 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 12 15 10 10 14 14 14 18 18 18 19 16 18 1 1 1 5 5 11 10 10 10 12 12 25 2 2 2 11 11 13 1 1 1 12 12 15 5 5 6 3 3 3 13 13 29 8 8 14 5 5 8 6 6 7 4 4 7 6 6 6 33 33 34 7 7 22 9 9 21 22 22 22 38 38 39 1 2 3 5 5 5 6 6 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 13 32 37 14 17 17 18 20 20 19 21 21 17 22 5 11 24 11 24 24 12 25 26 25 26 26 11 13 27 13 27 27 12 15 28 15 28 28 6 16 16 13 29 30 29 30 30 14 19 19 8 31 31 7 9 9 7 16 16 33 34 35 34 35 35 22 36 36 21 23 23 38 39 40 39 40 40 105.433 107.9317 109.4763 127.9414 126.2574 105.6764 115.4996 126.9536 117.492 126.7375 105.8888 127.3597 105.5732 104.8411 111.3482 104.2127 105.661 113.7012 108.7332 112.8497 105.4183 107.9947 114.0148 110.4773 110.9661 107.9296 108.9162 112.3643 109.7718 104.536 111.0767 110.0839 105.5747 109.4821 109.2059 113.6236 108.3221 110.4559 129.6349 106.0331 124.3274 107.5896 111.9102 105.9423 111.5327 110.8028 108.9276 110.1676 126.7684 123.0639 112.5141 121.583 125.8726 120.8547 126.6224 112.5201 120.6723 129.8519 109.4757 111.3003 110.3043 106.6688 110.4946 108.0149 109.9549 106.3462 120.7886 132.8651 110.4037 120.8304 128.7657 110.8884 111.0006 110.8799 108.4049 107.1352 108.3986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 10 10 10 32 32 32 37 37 37 14 14 14 17 17 17 10 10 17 17 10 10 14 14 18 18 20 20 14 14 20 20 14 14 14 18 18 18 19 19 21 21 18 18 21 21 18 18 19 19 17 17 16 16 22 22 18 18 1 1 1 5 5 5 24 24 24 10 10 10 25 25 25 26 26 26 2 2 2 11 11 11 27 27 27 1 1 1 12 12 12 28 28 28 5 5 6 6 8 8 14 14 7 7 36 36 9 9 9 21 21 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 21 21 21 21 22 22 22 22 22 10 10 10 13 13 13 12 12 12 15 15 15 10 10 10 10 10 10 14 14 14 14 17 17 17 17 14 14 14 14 18 18 18 18 20 20 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 16 16 17 17 18 18 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 22 22 22 22 23 23 23 23 23 5 11 24 12 15 28 11 13 27 13 29 30 1 11 24 1 11 24 6 16 6 16 8 31 8 31 5 16 5 16 7 9 7 9 33 34 35 33 34 35 6 9 6 9 4 16 4 16 22 36 22 36 14 19 5 31 6 7 21 23 12 25 26 12 25 26 12 25 26 2 13 27 2 13 27 2 13 27 1 15 28 1 15 28 1 15 28 3 29 30 3 29 30 3 29 30 8 19 8 19 4 7 4 7 9 23 9 23 38 39 40 38 39 83.7591 -39.2109 -158.3562 34.9654 157.6403 -81.3091 176.5584 -68.1077 54.7454 -89.5753 33.2798 151.8676 77.1101 -165.5367 -38.9041 -98.2348 19.1184 145.751 1.2731 -177.963 177.3756 -1.8605 177.927 -0.1797 1.7386 -176.3681 178.5687 -2.3203 -4.2113 174.8997 0.9678 -179.6949 -176.528 2.8093 78.0619 -44.9591 -164.3417 -104.7668 132.2122 12.8297 0.7148 -178.7094 179.4263 0.0021 178.9047 -1.0012 0.4639 -179.442 -0.0711 179.9389 178.6298 -1.3602 -0.4231 179.6909 -0.8156 177.194 -179.318 0.0661 -0.1124 -179.9779 27.9576 -90.1509 149.9104 -93.4625 148.4291 28.4904 142.0938 23.9853 -95.9534 113.4444 -6.8453 -125.5383 -130.128 109.5823 -9.1107 -10.4578 -130.7475 110.5595 -134.5281 105.4848 -17.6534 -16.57 -136.5571 100.3047 102.7946 -17.1925 -140.3306 -177.9199 58.9931 -62.5362 -60.172 176.741 55.2117 61.7896 -61.2974 177.1733 1.4769 -178.6321 -177.8108 2.0803 -0.3508 179.5438 179.7769 -0.3285 0.115 179.967 -179.8968 -0.0448 59.3821 179.945 -59.5058 -120.4563 0.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.1808999999998 AuxInfo=1/0/N:23,20,11,21,15,17,22,12,13,10,16,14,19,18,8,9,6,7,5,3,2,4,1/CRV:4.3,6.3,7.3,11.3,12.3,13.3,14.3,15.2,16.2,22.1/rA:40OOOO1NNNN2N2CCCCC3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s5;s10;s2s11;s1s12;s5s6;s3s13;s8s14;s5s8;s6s7s9;s4s7s16;s6;s7;s9s21;s22;s10;s11;s11;s12;s13;s15;s15;s17;s2;s20;s20;s20;s21;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.390683 0.000000 3.637229 3.706480 0.000000 6.645301 7.300567 9.515397 0.000000 2.354988 3.504253 5.544279 4.688688 0.000000 3.610323 5.960939 7.174678 4.233910 2.531805 0.000000 5.713416 7.399958 9.014908 2.300869 4.121357 2.487570 0.000000 4.373369 4.261414 6.935292 3.083470 2.296099 3.655716 3.730976 0.000000 5.869426 8.395787 9.303357 4.596066 4.977190 2.486303 2.303241 5.523016 0.000000 1.440834 3.246361 4.682546 6.131396 1.477542 3.184867 5.290159 3.716924 5.635786 0.000000 2.383083 2.363875 4.389786 7.097115 2.513225 4.638130 6.585272 4.300247 7.106548 1.535213 0.000000 2.414705 1.433352 3.032690 7.671222 3.277995 5.490951 7.329893 4.759355 7.935018 2.441585 1.537243 0.000000 1.457429 2.441018 2.408054 7.325021 3.140575 4.901902 6.763418 4.732540 7.184716 2.372587 2.460131 1.554259 0.000000 3.190045 4.834103 6.578810 3.694284 1.405724 1.399083 2.743262 2.314432 3.668208 2.582813 3.855877 4.622702 4.212173 0.000000 2.372741 3.626455 1.429771 8.668015 4.536427 5.916922 7.913290 6.224017 8.014053 3.552495 3.590036 2.588589 1.534091 5.478396 0.000000 4.306359 5.180253 7.351256 2.427220 2.263083 2.496043 2.373770 1.404541 4.130642 3.706877 4.711080 5.346570 5.045703 1.422321 6.423720 0.000000 3.355549 3.066315 5.837289 4.333074 1.448142 3.647084 4.517512 1.327327 5.903754 2.619886 3.004758 3.459788 3.601949 2.270804 5.126990 2.191888 0.000000 4.927179 7.164496 8.389121 3.639023 3.734038 1.424063 1.432065 4.177163 1.351982 4.581245 6.010005 6.821214 6.164171 2.370604 7.160622 2.793253 4.569379 0.000000 5.577156 6.590173 8.639071 1.201451 3.666559 3.038559 1.465847 2.538575 3.711095 5.059716 6.139439 6.783532 6.383075 2.544530 7.693821 1.451277 3.594883 2.585672 0.000000 3.137158 6.138440 6.612137 5.640616 3.122616 1.483794 3.786379 4.799140 2.980145 3.104248 4.610378 5.355105 4.566103 2.513043 5.242463 3.813558 4.475004 2.484318 4.452063 0.000000 6.992927 8.811259 10.282699 2.928553 5.524349 3.627828 1.419986 5.066708 2.307416 6.632659 7.965753 8.720693 8.085734 4.131495 9.156776 3.757904 5.926191 2.267173 2.597996 4.723568 0.000000 7.047059 9.313489 10.415399 4.244912 5.911225 3.599509 2.258332 5.954064 1.416874 6.778728 8.209230 9.012618 8.279842 4.519404 9.187555 4.563264 6.600164 2.204341 3.691219 4.334824 1.389553 0.000000 8.332486 10.749867 11.663125 5.509208 7.342207 4.944945 3.707113 7.423412 2.514640 8.124129 9.576997 10.390368 9.601247 5.963753 10.407413 6.036895 8.073440 3.609475 5.100984 5.456427 2.584122 1.476643 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8.675598 11.360896 12.063490 6.222884 7.673666 5.237253 4.302302 7.952273 2.853108 8.358098 9.810467 10.711454 9.911028 6.342377 10.805309 6.557339 8.493330 4.022966 5.698220 5.534853 3.322717 2.157062 1.105339 7.846183 10.168923 10.030066 11.548956 9.738373 10.399837 11.165717 9.571566 12.046742 5.837182 6.470601 4.785003 3.847283 12.064809 0.000000 9.174405 11.580902 12.285412 5.546772 7.998343 5.718348 4.099761 7.817079 3.454071 8.908579 10.355317 11.111673 10.238816 6.599642 11.151234 6.472851 8.583203 4.339256 5.333830 6.347473 2.768365 2.156488 1.102739 8.597297 10.878011 10.508824 12.035864 9.875410 10.694486 11.667939 9.668861 12.202810 6.854874 7.181674 5.696435 2.844302 12.149884 1.790948 0.000000 8.394654 11.199337 11.483341 6.210859 7.677696 5.233431 4.302910 7.938878 2.853809 8.359475 9.880324 10.551052 9.535942 6.341914 10.264317 6.549671 8.484238 4.023465 5.690512 5.505779 3.323650 2.156976 1.105367 7.989505 10.324190 10.216452 11.385201 9.283699 9.704959 10.705744 9.552557 11.768505 6.101511 6.228958 4.649565 3.848683 11.373216 1.778643 1.790900 0.000000 0.5637460 0.1355904 0.1212889 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= 251 251 252 252 252 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 12594 LenP2D= 39941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 9.58D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 252 252 252 252 252 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1116.47112696772 -1115.71636666824 0.754760299484 -1116.41099039720 -0.694623728962 -1116.83386207321 -0.422871676014 -1116.87758436749 -0.043722294276 -1116.90305895215 -0.025474584656 -1116.90726553849 -0.004206586340 -1116.90760945397 -0.000343915486 -1116.90768896455 -0.000079510576 -1116.90769656223 -0.000007597678 -1116.90783417863 -0.000137616408 -1116.90783401825 0.000000160380 -1116.90783493987 -0.000000921615 -1116.90783515814 -0.000000218274 -1116.90783518655 -0.000000028409 -1116.90783518904 -0.000000002485 -1116.90783518924 -0.000000000201 -1116.90783518929 -0.000000000048 -1116.90783518930 -0.000000000015 -1116.90783519 19 1.112401954325e+03 -6.576425743971e+03 2.363234029766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.84576727e+00 1.97024491e+00 4.83940797e-02 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 8 8 8 8 7 7 7 7 7 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 -0.002922676 0.019471025 0.005277645 0.003159428 -0.026843968 -0.003236791 0.026264702 -0.009456639 0.006190910 -0.033798325 -0.073966805 0.010912542 -0.009242233 -0.010981452 -0.004013685 -0.003636570 -0.007479378 0.022009106 0.003403574 0.022749444 -0.003111046 0.000706482 -0.005188478 0.001949531 0.012114866 -0.004134652 -0.003243423 -0.014278831 0.001658177 -0.004297701 0.000802960 0.004526735 -0.015601866 0.001422104 0.002263403 0.003242892 0.003323438 0.014275812 0.002437336 -0.005927718 -0.002562765 -0.007707783 -0.004804719 0.003939095 -0.003573680 0.008536771 0.001033136 -0.001602713 -0.003886438 0.013992195 -0.004261195 -0.009101525 -0.004447620 -0.003331797 0.025208502 0.070464460 -0.008155829 -0.002369617 0.015126975 -0.002764819 0.011725084 -0.000391818 -0.002819199 0.013418900 -0.006037715 -0.001382963 -0.009884632 0.008359392 0.001915382 0.002444164 -0.013025270 -0.000425710 -0.001863589 0.002044677 0.004022020 0.000890344 0.004200592 0.005596119 -0.003643061 0.004700443 0.001406397 0.007534429 -0.001300078 -0.000942477 -0.004662402 0.001828991 -0.000867777 -0.007579949 -0.001656493 -0.001151006 -0.000900948 -0.000109756 0.001150741 0.004637564 -0.002654731 0.004548966 0.000922200 0.002461265 0.001635631 -0.001088870 -0.003729185 -0.003293523 -0.001358850 -0.008677376 -0.004217490 -0.003699189 -0.006833079 0.001179499 -0.000070151 -0.003477840 0.005989106 -0.000636668 0.001407395 -0.001822797 -0.001605744 -0.003008880 0.000469246 0.000447193 0.001460765 0.001892205 0.073966805 0.012489900 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1116.92825123862 -1116.92827529410 -0.000024055484 -1116.92827464387 0.000000650232 -1116.92827571080 -0.000001066934 -1116.92827571495 -0.000000004146 -1116.92827574083 -0.000000025878 -1116.92827574218 -0.000000001351 -1116.92827574234 -0.000000000160 -1116.92827574236 -0.000000000024 -1116.92827574 9 1.112013535253e+03 -6.566436626946e+03 2.358271617356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.805343 -18.797395 -18.786669 -18.738918 -14.085624 -14.083023 -14.064790 -14.004287 -13.989377 -10.028433 -10.011336 -10.006415 -10.003967 -9.985199 -9.978413 -9.977088 -9.964700 -9.948849 -9.939905 -9.938207 -9.931307 -9.923143 -9.889140 -0.994635 -0.977467 -0.961659 -0.954689 -0.950437 -0.938280 -0.896647 -0.835402 -0.819584 -0.743480 -0.730996 -0.716113 -0.703740 -0.668484 -0.655925 -0.644303 -0.597957 -0.594550 -0.587669 -0.562489 -0.554428 -0.531277 -0.509560 -0.502984 -0.494040 -0.481081 -0.478910 -0.467971 -0.461135 -0.446142 -0.439656 -0.425679 -0.413316 -0.406064 -0.403833 -0.399824 -0.396069 -0.393154 -0.383020 -0.375534 -0.364615 -0.359702 -0.358125 -0.353209 -0.349535 -0.340284 -0.335295 -0.330484 -0.313323 -0.302631 -0.299827 -0.272657 -0.265639 -0.251367 -0.243707 -0.243037 -0.235871 -0.227421 -0.213391 -0.206408 -0.179649 -0.061369 -0.044011 -0.013452 -0.007941 0.022445 0.023337 0.037745 0.043414 0.052792 0.066522 0.075047 0.079238 0.082354 0.094196 0.096048 0.100152 0.103534 0.106086 0.114263 0.117593 0.123360 0.126341 0.129000 0.138196 0.146744 0.151568 0.155785 0.160536 0.166211 0.167825 0.170706 0.177007 0.184734 0.187504 0.195327 0.197580 0.203826 0.209450 0.220088 0.229643 0.233908 0.241097 0.243137 0.253083 0.255481 0.267297 0.270870 0.277487 0.284438 0.287295 0.292355 0.294467 0.300303 0.306500 0.313234 0.318071 0.325276 0.332594 0.341242 0.347103 0.350690 0.356259 0.364380 0.366665 0.373009 0.375834 0.382031 0.387893 0.400480 0.407905 0.415886 0.427493 0.433171 0.436972 0.442411 0.451698 0.454352 0.459310 0.478784 0.479622 0.496867 0.509946 0.514275 0.525478 0.530954 0.537608 0.552025 0.570256 0.583672 0.610795 0.616939 0.620210 0.626534 0.652859 0.656534 0.664739 0.674552 0.686929 0.690408 0.714338 0.739546 0.744092 0.763752 0.779168 0.800278 0.810188 0.813849 0.819245 0.830313 0.840835 0.851408 0.864796 0.875954 0.884745 0.891707 0.895092 0.914452 0.924862 0.939347 0.952439 0.961205 0.976304 0.987328 0.991095 1.009520 1.022415 1.038503 1.051904 1.055127 1.062496 1.070562 1.074851 1.087275 1.100160 1.107221 1.119184 1.147425 1.160599 1.179554 1.208045 1.226768 1.269756 1.277029 1.289098 1.306980 1.322188 1.343932 1.391717 1.435462 1.471917 1.488785 1.529439 1.576680 1.615363 1.690477 1.729295 1.775075 22.335757 22.405326 22.435002 22.448473 22.505122 22.505652 22.537875 22.556120 22.587255 22.597251 22.623752 22.645247 22.679549 22.708889 31.452058 31.483994 31.499907 31.561502 31.572768 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6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13246 0.85926 0.94887 0.92678 1.13621 1.16702 1.08902 0.33591 0.37481 0.29873 1.13234 0.85947 0.94410 0.91786 1.20718 1.01674 1.21729 0.41363 0.31934 0.43051 1.13237 0.85951 0.94625 0.91107 1.13723 1.16821 1.12610 0.42444 0.39886 0.34402 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37 38 39 40 O O O O N N N N N 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 -0.269066 -0.458460 -0.448036 -0.220978 -0.207160 -0.147584 -0.256993 -0.012302 -0.154456 -0.099356 -0.531361 -0.091371 -0.015778 0.342392 -0.432992 -0.187973 -0.273316 0.229014 0.176456 -0.662262 -0.316022 0.231501 -0.786204 0.260903 0.255228 0.277368 0.246876 0.241981 0.231317 0.232198 0.327977 0.356426 0.230793 0.280383 0.296199 0.296055 0.356062 0.237597 0.228125 0.236820 0.00000 2.34203280e+00 2.39272246e+00 -2.78531536e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9529 6.0817 -0.0708 8.5105 -125.0912 -154.8850 -123.4717 -6.1568 2.5070 -5.3516 9.3914 -20.4024 11.0109 -6.1568 2.5070 -5.3516 -62.0991 25.1688 69.7855 40.5525 -9.1431 52.0831 35.2290 -6.5615 19.9435 -23.3155 -8772.3682 -2017.5472 -704.3050 -67.3586 116.2234 41.9677 -101.8339 277.7898 -105.9398 -1854.1466 -1489.6973 -418.1963 -117.2898 85.6423 48.2425 0 -1116.9282757 9.461E-9 3.376E-5 6.9823115,-15.1686592,8.1863477,-4.5774316,1.8639022,-3.9788203 C01 [X(C14H17N5O4)] 2.3420328 2.3927225 -0.0278532 @ -0.000040881 0.000056291 0.000014195 -0.000023696 -0.000040680 0.000008084 -0.000053901 0.000021057 -0.000015223 -0.000038605 -0.000020835 0.000021734 -0.000031452 0.000010533 0.000039809 -0.000011051 -0.000045765 0.000006196 -0.000029605 0.000123762 0.000018622 0.000034569 -0.000047095 -0.000004504 0.000011834 0.000022745 0.000043862 0.000048793 -0.000023047 -0.000047412 0.000010292 -0.000021060 -0.000048688 0.000004848 0.000059964 -0.000017804 0.000035513 -0.000054703 0.000010579 -0.000011041 -0.000006677 -0.000056687 0.000064962 -0.000032237 0.000000910 -0.000093004 0.000051251 0.000012809 -0.000002828 -0.000007657 0.000028215 -0.000013850 -0.000100553 -0.000015526 0.000108999 -0.000012077 -0.000034858 -0.000019752 0.000096415 0.000031489 0.000050096 -0.000074244 -0.000000340 -0.000023903 0.000037837 -0.000028376 -0.000036121 0.000035598 -0.000006802 -0.000002734 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AuxInfo=1/0/N:23,20,11,21,15,17,22,12,13,10,16,14,19,18,8,9,6,7,5,3,2,4,1/CRV:4.3,6.3,7.3,11.3,12.3,13.3,14.3,15.2,16.2,22.1/rA:40OOOO1NNNN2N2CCCCC3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s5;s10;s2s11;s1s12;s5s6;s3s13;s8s14;s5s8;s6s7s9;s4s7s16;s6;s7;s9s21;s22;s10;s11;s11;s12;s13;s15;s15;s17;s2;s20;s20;s20;s21;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000195614 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H17N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.1808999999998 0 1 AuxInfo=1/0/N:23,20,11,21,15,17,22,12,13,10,16,14,19,18,8,9,6,7,5,3,2,4,1/CRV:4.3,6.3,7.3,11.3,12.3,13.3,14.3,15.2,16.2,22.1/rA:40OOOO1NNNN2N2CCCCC3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s5;s10;s2s11;s1s12;s5s6;s3s13;s8s14;s5s8;s6s7s9;s4s7s16;s6;s7;s9s21;s22;s10;s11;s11;s12;s13;s15;s15;s17;s2;s20;s20;s20;s21;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-544.inp" -scrdir="/scratch/" chk=000195614-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000195614 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 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000241 0.000067 0.051946 0.016193 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.593772e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1979.2232249238 264 620 264 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 40 40 40 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 0 302.1808999999998 AuxInfo=1/0/N:23,20,11,21,15,17,22,12,13,10,16,14,19,18,8,9,6,7,5,3,2,4,1/CRV:4.3,6.3,7.3,11.3,12.3,13.3,14.3,15.2,16.2,22.1/rA:40OOOO1NNNN2N2CCCCC3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s5;s10;s2s11;s1s12;s5s6;s3s13;s8s14;s5s8;s6s7s9;s4s7s16;s6;s7;s9s21;s22;s10;s11;s11;s12;s13;s15;s15;s17;s2;s20;s20;s20;s21;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.598151 0.000000 3.743425 3.341463 0.000000 6.764287 7.505743 9.140877 0.000000 2.440456 3.723730 5.413766 4.710422 0.000000 3.625434 6.153304 7.093036 4.249074 2.522159 0.000000 5.753155 7.592952 8.772965 2.357581 4.097378 2.442919 0.000000 4.476095 4.445785 6.550117 3.105543 2.294706 3.646268 3.738373 0.000000 5.857490 8.569714 9.228865 4.635005 4.939981 2.450331 2.285925 5.514146 0.000000 1.480267 3.423926 4.749912 6.155027 1.474837 3.194150 5.268835 3.707195 5.605021 0.000000 2.388023 2.454992 4.429258 7.128357 2.528955 4.673738 6.585330 4.292432 7.098333 1.545370 0.000000 2.427482 1.465210 2.965445 7.670811 3.287811 5.482759 7.299807 4.735954 7.898321 2.463599 1.551271 0.000000 1.486818 2.514560 2.427436 7.198920 3.055264 4.787177 6.616711 4.593387 7.061027 2.360758 2.461245 1.560747 0.000000 3.273612 5.052549 6.439157 3.722177 1.402727 1.384308 2.719506 2.320026 3.637820 2.585885 3.874313 4.627001 4.117809 0.000000 2.462497 3.502697 1.479340 8.476011 4.513881 5.903541 7.782459 6.025330 7.988883 3.692136 3.719990 2.585600 1.528764 5.441014 0.000000 4.398048 5.382228 7.057051 2.456011 2.256047 2.481196 2.373868 1.407817 4.120325 3.700954 4.715985 5.330759 4.912987 1.421500 6.277312 0.000000 3.442442 3.276196 5.529523 4.353816 1.427877 3.618297 4.499299 1.330958 5.863493 2.589377 2.982566 3.443975 3.481474 2.255853 4.979503 2.181625 0.000000 4.957449 7.360477 8.276286 3.674952 3.715714 1.401299 1.407522 4.177254 1.341056 4.572602 6.022064 6.804966 6.050617 2.355878 7.122424 2.791104 4.544267 0.000000 5.650259 6.793264 8.313739 1.256755 3.654167 2.996223 1.454073 2.557945 3.683474 5.046958 6.145571 6.763597 6.236540 2.527172 7.516517 1.453230 3.595452 2.558094 0.000000 3.301483 6.441661 6.943696 5.721573 3.171484 1.479860 3.771642 4.873080 2.894690 3.151827 4.651018 5.467900 4.710612 2.563080 5.586150 3.873143 4.523650 2.463370 4.471920 0.000000 7.019434 8.992251 10.035068 2.951288 5.493013 3.586400 1.410349 5.058954 2.310267 6.607232 7.961547 8.681329 7.930435 4.101772 9.016951 3.743542 5.897094 2.248805 2.567543 4.693040 0.000000 7.050855 9.494531 10.263368 4.277018 5.879278 3.561866 2.244823 5.949483 1.419263 6.752784 8.206507 8.976097 8.141089 4.491283 9.107368 4.553981 6.568539 2.188097 3.664164 4.270988 1.394075 0.000000 8.344744 10.951006 11.558033 5.555929 7.332369 4.931910 3.717099 7.441822 2.538706 8.119112 9.596457 10.374397 9.486561 5.958550 10.359673 6.050486 8.064451 3.617347 5.096265 5.396070 2.609713 1.499687 0.000000 2.067331 4.429902 5.602235 6.457603 2.102486 2.972851 5.246713 4.357034 5.213064 1.097854 2.216095 3.366207 3.272125 2.783917 4.410069 4.075636 3.394807 4.347330 5.278105 2.587666 6.494420 6.456446 7.738668 0.000000 2.867440 3.262575 4.876814 8.019496 3.387267 5.203546 7.285614 5.291368 7.537201 2.156968 1.101282 2.194213 3.132492 4.618390 4.102599 5.596290 4.012600 6.577839 6.985575 4.912450 8.619279 8.730915 10.056752 2.351419 0.000000 3.334567 2.456083 5.144850 6.871814 2.671263 4.989592 6.618981 3.948942 7.399228 2.232329 1.100431 2.199777 3.290203 4.004978 4.631954 4.584476 2.696347 6.242187 6.005378 5.216561 8.008194 8.395673 9.824239 2.845874 1.780429 0.000000 3.044417 2.114284 2.813706 8.768736 4.301394 6.365210 8.310990 5.838180 8.747686 3.262941 2.206259 1.107173 2.201942 5.623832 2.604038 6.408779 4.537382 7.723369 7.838965 6.155936 9.678231 9.891360 11.252992 3.975612 2.340450 2.891250 0.000000 2.128828 2.512651 2.696928 6.479801 2.912294 4.679391 6.161757 3.933308 6.895837 2.780283 3.036610 2.181880 1.111049 3.844240 2.181461 4.361471 3.003179 5.804388 5.629260 4.910452 7.469897 7.832170 9.212961 3.796668 3.924597 3.602207 3.021131 0.000000 2.728744 4.419987 2.152682 8.405349 4.817680 5.781884 7.578570 6.271533 7.639920 4.142660 4.516960 3.549302 2.191532 5.497474 1.106387 6.340351 5.383238 6.885579 7.442313 5.415794 8.715484 8.729196 9.902896 4.768875 4.927429 5.446632 3.684523 2.551618 0.000000 2.744463 3.962816 2.073517 9.251127 5.000726 6.317299 8.394046 6.755050 8.390246 3.905087 3.782814 2.811727 2.179298 5.973203 1.102355 6.954444 5.617670 7.601117 8.224275 5.777361 9.622736 9.601665 10.812237 4.427864 3.859813 4.783731 2.451574 3.101271 1.797363 0.000000 3.662602 2.378685 5.077277 5.262374 2.202272 4.616179 5.581374 2.156957 6.921796 2.881928 2.699871 2.902225 3.312173 3.290986 4.770569 3.242051 1.088043 5.613200 4.618691 5.367126 6.974573 7.654267 9.149233 3.816354 3.763048 2.243978 3.953229 2.872153 5.354311 5.388351 0.000000 4.077724 0.991481 2.776940 8.104087 4.514641 6.853089 8.252540 5.119438 9.227874 4.197623 3.312888 2.006095 2.747328 5.783175 3.344507 6.071124 4.045673 8.036882 7.439394 7.107597 9.631149 10.138973 11.582358 5.219160 4.030383 3.431061 2.332769 2.667507 4.257200 3.870944 3.169012 0.000000 3.623706 6.589398 7.356642 6.265210 3.415440 2.144685 4.372995 5.258317 3.466926 3.169164 4.501602 5.555666 5.070780 3.029195 5.996117 4.356822 4.793967 3.106407 5.025292 1.105193 5.279553 4.828505 5.888933 2.293136 4.560582 5.012889 6.159905 5.423998 5.982835 6.028764 5.563275 7.337497 0.000000 2.425417 5.838338 5.960358 6.206329 3.049362 2.129960 4.457666 4.961903 3.775745 2.715179 4.187553 4.764166 3.844494 2.816805 4.564515 4.169932 4.413510 3.261344 4.966709 1.102166 5.461629 5.114941 6.241425 2.346103 4.456035 4.929987 5.380138 4.140872 4.352037 4.743687 5.121022 6.409140 1.813611 0.000000 4.208837 7.470084 7.714098 6.046552 4.193488 2.082379 3.860539 5.687086 2.356608 4.231033 5.733298 6.483608 5.603037 3.389366 6.325968 4.541811 5.489179 2.463075 4.848209 1.100805 4.479831 3.764147 4.675929 3.656557 5.960105 6.317086 7.139996 5.765134 5.998893 6.509881 6.379064 8.091307 1.784861 1.804071 0.000000 7.884543 9.577375 10.729355 2.754168 6.219033 4.553522 2.175376 5.411893 3.378980 7.439021 8.722894 9.402678 8.686790 4.871544 9.800349 4.236935 6.417334 3.278942 2.856888 5.739517 1.084830 2.275502 3.093780 7.404512 9.439543 8.679961 10.436108 8.130991 9.506586 10.468239 7.462895 10.195539 6.315924 6.475649 5.559967 0.000000 4.162577 3.746566 0.989438 8.932623 5.642193 7.220494 8.690578 6.508941 9.254555 5.204131 5.047208 3.607495 2.851693 6.544782 2.035556 7.022336 5.640020 8.298800 8.188310 7.196297 9.907276 10.196473 11.478940 6.110302 5.628669 5.693266 3.663740 2.750001 2.293580 2.863244 5.238562 3.104426 7.732613 6.228451 7.907892 10.540230 0.000000 8.675597 11.360896 12.063490 6.222884 7.673666 5.237253 4.302302 7.952273 2.853109 8.358099 9.810466 10.711454 9.911028 6.342377 10.805309 6.557339 8.493330 4.022966 5.698221 5.534853 3.322717 2.157062 1.105340 7.846182 10.168923 10.030066 11.548956 9.738373 10.399837 11.165717 9.571567 12.046742 5.837183 6.470602 4.785003 3.847284 12.064810 0.000000 9.174405 11.580902 12.285412 5.546772 7.998343 5.718348 4.099761 7.817079 3.454071 8.908579 10.355317 11.111673 10.238815 6.599642 11.151234 6.472850 8.583204 4.339256 5.333830 6.347473 2.768365 2.156488 1.102739 8.597297 10.878011 10.508823 12.035864 9.875410 10.694486 11.667940 9.668861 12.202810 6.854875 7.181675 5.696435 2.844302 12.149885 1.790948 0.000000 8.394655 11.199337 11.483342 6.210859 7.677696 5.233431 4.302909 7.938878 2.853809 8.359476 9.880324 10.551053 9.535942 6.341914 10.264317 6.549670 8.484239 4.023465 5.690513 5.505779 3.323650 2.156976 1.105368 7.989505 10.324191 10.216452 11.385201 9.283699 9.704959 10.705745 9.552558 11.768506 6.101512 6.228959 4.649566 3.848683 11.373217 1.778643 1.790899 0.000000 C14H17N5O4 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 0 302.1808999999998 AuxInfo=1/0/N:23,20,11,21,15,17,22,12,13,10,16,14,19,18,8,9,6,7,5,3,2,4,1/CRV:4.3,6.3,7.3,11.3,12.3,13.3,14.3,15.2,16.2,22.1/rA:40OOOO1NNNN2N2CCCCC3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s5;s10;s2s11;s1s12;s5s6;s3s13;s8s14;s5s8;s6s7s9;s4s7s16;s6;s7;s9s21;s22;s10;s11;s11;s12;s13;s15;s15;s17;s2;s20;s20;s20;s21;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5637461 0.1355904 0.1212889 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= 14878 NPrTT= 76779 LenC2= 12594 LenP2D= 39941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 9.58D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 251 251 251 252 252 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1116.49278810408 -1115.63764520381 0.855142900261 -1116.40602389310 -0.768378689288 -1116.84889424185 -0.442870348752 -1116.88922794687 -0.040333705020 -1116.92401934825 -0.034791401372 -1116.92802045347 -0.004001105224 -1116.92831888274 -0.000298429270 -1116.92837349806 -0.000054615316 -1116.92838009623 -0.000006598174 -1116.92830075123 0.000079345000 -1116.92830108120 -0.000000329972 -1116.92830129554 -0.000000214337 -1116.92830171621 -0.000000420672 -1116.92830174177 -0.000000025562 -1116.92830174349 -0.000000001721 -1116.92830174391 -0.000000000419 -1116.92830174398 -0.000000000065 -1116.92830174399 -0.000000000007 -1116.92830174 19 1.112013313539e+03 -6.566435989486e+03 2.358271149279e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353692. IVT= 231322 IEndB= 231322 NGot= 939524096 MDV= 327475085 LenX= 327475085 LenY= 327404948 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= 34980 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134309. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 4.55D+02 1.30D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 2.02D+02 2.09D+00. 120 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 1.05D+00 7.86D-02. 120 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 5.27D-04 1.55D-03. 95 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 9.23D-08 1.99D-05. 16 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 9.13D-12 2.49D-07. 2 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 1.70D-15 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 593 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.316 -13.396 196.021 16.184 14.844 129.568 443.648 -7.931 433.625 45.644 61.006 221.241 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4137.700S Wed Nov 1 14:04:48 2017 -18.80536 -18.79740 -18.78667 -18.73893 -14.08562 -14.08303 -14.06480 -14.00429 -13.98938 -10.02843 -10.01134 -10.00643 -10.00397 -9.98521 -9.97842 -9.97710 -9.96470 -9.94884 -9.93991 -9.93821 -9.93131 -9.92315 -9.88914 -0.99464 -0.97747 -0.96166 -0.95469 -0.95044 -0.93828 -0.89665 -0.83540 -0.81958 -0.74349 -0.73100 -0.71611 -0.70374 -0.66848 -0.65593 -0.64431 -0.59796 -0.59455 -0.58767 -0.56249 -0.55443 -0.53128 -0.50956 -0.50299 -0.49404 -0.48109 -0.47891 -0.46798 -0.46114 -0.44615 -0.43966 -0.42568 -0.41332 -0.40607 -0.40383 -0.39983 -0.39607 -0.39316 -0.38302 -0.37554 -0.36462 -0.35971 -0.35813 -0.35321 -0.34954 -0.34028 -0.33529 -0.33049 -0.31333 -0.30263 -0.29983 -0.27267 -0.26564 -0.25137 -0.24371 -0.24304 -0.23587 -0.22742 -0.21339 -0.20641 -0.17965 -0.06137 -0.04401 -0.01346 -0.00795 0.02245 0.02332 0.03774 0.04342 0.05280 0.06652 0.07505 0.07923 0.08235 0.09419 0.09604 0.10015 0.10353 0.10608 0.11425 0.11758 0.12335 0.12632 0.12899 0.13819 0.14674 0.15157 0.15579 0.16053 0.16623 0.16779 0.17072 0.17698 0.18475 0.18750 0.19532 0.19756 0.20378 0.20942 0.22002 0.22961 0.23388 0.24103 0.24313 0.25306 0.25548 0.26725 0.27085 0.27747 0.28445 0.28728 0.29234 0.29445 0.30027 0.30644 0.31319 0.31808 0.32527 0.33257 0.34123 0.34708 0.35066 0.35623 0.36437 0.36666 0.37300 0.37581 0.38195 0.38792 0.40046 0.40788 0.41591 0.42748 0.43316 0.43700 0.44241 0.45167 0.45436 0.45931 0.47877 0.47963 0.49689 0.50994 0.51428 0.52546 0.53096 0.53761 0.55200 0.57025 0.58360 0.61080 0.61692 0.62019 0.62655 0.65288 0.65653 0.66472 0.67456 0.68693 0.69038 0.71428 0.73953 0.74406 0.76376 0.77914 0.80027 0.81018 0.81383 0.81925 0.83032 0.84084 0.85141 0.86482 0.87596 0.88474 0.89170 0.89504 0.91444 0.92485 0.93930 0.95243 0.96119 0.97632 0.98733 0.99110 1.00949 1.02238 1.03851 1.05193 1.05511 1.06243 1.07056 1.07483 1.08723 1.10016 1.10722 1.11917 1.14741 1.16058 1.17955 1.20805 1.22677 1.26972 1.27701 1.28902 1.30697 1.32215 1.34393 1.39169 1.43544 1.47190 1.48876 1.52943 1.57665 1.61529 1.69048 1.72932 1.77507 22.33575 22.40532 22.43500 22.44847 22.50512 22.50565 22.53787 22.55613 22.58725 22.59724 22.62375 22.64524 22.67955 22.70888 31.45206 31.48399 31.49991 31.56150 31.57276 41.42998 41.48821 41.52145 41.56973 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 O O O O N N N N N 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 -0.268986 -0.458477 -0.448013 -0.220934 -0.206945 -0.147519 -0.256890 -0.012282 -0.154399 -0.099343 -0.531332 -0.091209 -0.016015 0.342173 -0.433013 -0.187769 -0.273334 0.228694 0.176300 -0.662172 -0.315949 0.231550 -0.786201 0.260808 0.255237 0.277371 0.246861 0.241978 0.231347 0.232229 0.327958 0.356428 0.230741 0.280363 0.296161 0.295999 0.356066 0.237596 0.228111 0.236813 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 O O O O N N N N N C C C C C C C C C C C C C C -0.268986 -0.102049 -0.091947 -0.220934 -0.206945 -0.147519 -0.256890 -0.012282 -0.154399 0.161464 0.001275 0.155652 0.225963 0.342173 0.030563 -0.187769 0.054625 0.228694 0.176300 0.145093 -0.019950 0.231550 -0.083680 0.00000 -2.25989466e+00 -2.44513866e+00 -3.54406346e-01 2.83316391e+02 -1.33955116e+01 1.96021109e+02 1.61841844e+01 1.48440366e+01 1.29568482e+02 -5.7825 -4.6860 -0.0008 -0.0006 -0.0002 3.0324 23.0077 33.1887 57.3813 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.9357 32.8600 57.3619 64.7933 81.1654 104.9504 112.6025 116.3168 126.8824 157.2925 172.3183 208.4652 217.8900 227.0779 236.2057 238.6139 262.6109 311.5146 313.3348 320.7986 328.7446 362.6995 374.9204 389.3641 396.0580 417.7684 438.2837 481.5356 485.1715 510.9708 541.2907 605.7211 619.0030 624.8570 647.9502 661.3515 678.9604 679.2449 720.9296 743.9142 768.6122 771.8935 791.1332 809.1426 824.7485 874.6059 896.7476 925.8235 948.0267 955.8237 958.9467 970.1595 986.4634 992.0132 1026.8873 1040.6716 1043.4680 1048.4167 1074.6823 1113.3054 1121.6502 1126.7632 1132.4995 1140.2640 1164.2292 1192.6774 1212.1085 1222.3079 1239.0339 1262.2393 1274.9487 1275.9499 1296.9289 1300.3095 1306.8057 1317.0140 1317.4636 1334.8075 1342.7727 1345.9947 1371.6342 1374.1552 1381.6731 1402.8785 1425.4658 1444.1065 1458.3453 1467.1655 1470.0390 1475.6484 1477.2277 1489.6126 1496.7104 1536.4125 1563.9659 1581.7045 1661.0127 2972.2390 2985.5594 2986.6608 3003.8116 3010.9536 3053.0224 3064.7387 3083.4431 3094.2519 3098.0352 3110.3034 3117.2662 3120.2962 3223.8632 3264.8992 3556.9544 3583.3132 5.3005 5.7562 4.6101 4.4436 5.9593 5.0412 1.0599 4.2257 5.3953 4.4398 5.0715 3.4839 4.5162 3.2936 1.2148 1.1604 4.1972 3.5042 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