Gaussian 09 GINC-KIMIK2027 CBGUSER 000264335 EM64L-G09RevD.01 27-Feb-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 294.1968999999998 0 1 AuxInfo=1/0/N:22,23,18,19,21,20,17,16,15,12,8,6,14,9,7,13,10,11,5,3,4,1,2/E:(1,2)(3,4)(17,18)(20,21)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,19.2,20.1,21.1/rA:44OOO1O1N2CCCC3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s8;s1s3s7;s2s4s7;s9;s5;s13;s12s14;s13;s14;s1;s2;s16;s17s20;s18;s19;s6;s6;s7;s8;s8;s12;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14936.inp" -scrdir="/scratch/" chk=000264335.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 000264335 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 12 12 13 13 14 14 15 16 16 17 17 18 18 18 19 19 19 20 20 21 22 22 22 23 23 23 10 18 11 19 10 11 9 13 7 8 24 25 10 11 26 9 27 28 12 15 29 14 16 15 17 30 20 31 21 32 22 33 34 23 35 36 21 37 38 39 40 41 42 43 44 1.3714 1.4745 1.3733 1.465 1.2049 1.2045 1.3323 1.3921 1.5397 1.5345 1.1089 1.1127 1.5203 1.5218 1.1303 1.506 1.1207 1.1093 1.4422 1.3693 1.0866 1.4235 1.4336 1.4314 1.4279 1.0901 1.3714 1.0921 1.373 1.089 1.5127 1.1068 1.1022 1.5138 1.1055 1.1049 1.4272 1.0901 1.0889 1.0966 1.098 1.1002 1.0966 1.1009 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 9 7 7 7 8 8 24 6 6 6 10 10 11 6 6 6 9 9 27 5 5 8 1 1 3 2 2 4 9 9 15 5 5 14 13 13 15 12 12 14 13 13 20 14 14 21 1 1 1 22 22 33 2 2 2 23 23 35 16 16 21 17 17 20 18 18 18 39 39 40 19 19 19 42 42 43 1 2 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 18 19 13 8 24 25 24 25 25 10 11 26 11 26 26 9 27 28 27 28 28 8 12 12 3 7 7 4 7 7 15 29 29 14 16 16 15 17 17 14 30 30 20 31 31 21 32 32 22 33 34 33 34 34 23 35 36 35 36 36 21 37 37 20 38 38 39 40 41 40 41 41 42 43 44 43 44 44 116.6004 118.2248 118.796 114.133 108.6718 107.8753 109.4052 110.2849 106.1505 112.0467 111.0014 108.1752 110.6224 106.6744 108.116 112.0043 110.3003 110.2614 110.4125 109.5207 104.0508 117.7803 122.4949 119.7243 122.8495 108.0207 129.0332 123.0379 107.1439 129.7825 119.2106 119.071 121.7183 121.8493 118.3631 119.7872 117.8126 119.0109 123.1763 119.8348 121.2719 118.8932 119.5985 118.1563 122.2443 120.2109 118.7557 121.0333 103.9391 108.3205 106.3166 113.481 113.8095 110.3753 109.9834 100.6318 108.3254 113.445 112.8028 110.8734 120.7723 120.6628 118.5646 120.6201 120.8263 118.5533 111.1331 111.5047 111.2803 108.0897 107.7243 106.912 111.3881 111.1212 111.699 107.3559 107.7638 107.2952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 10 10 10 19 19 11 11 11 13 13 9 9 8 8 8 24 24 24 25 25 25 7 7 7 24 24 24 25 25 25 6 6 11 11 26 26 6 6 10 10 26 26 6 6 27 27 28 28 5 5 8 8 9 9 29 29 5 5 16 16 5 5 14 14 13 13 17 17 13 13 15 15 13 13 31 31 14 14 32 32 1 1 1 33 33 33 34 34 34 2 2 2 35 35 35 36 36 36 16 16 37 37 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 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 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 10 10 18 18 18 11 11 19 19 19 9 9 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 21 21 21 21 3 7 22 33 34 4 7 23 35 36 8 12 14 16 10 11 26 10 11 26 10 11 26 9 27 28 9 27 28 9 27 28 1 3 1 3 1 3 2 4 2 4 2 4 5 12 5 12 5 12 15 29 15 29 14 30 14 30 15 17 15 17 20 31 20 31 12 30 12 30 21 32 21 32 21 37 21 37 20 38 20 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 17 38 17 38 -6.9216 176.3568 -160.9389 -39.9657 78.6595 -3.9137 178.0689 77.3621 -162.703 -46.3392 179.9131 -0.3499 0.0042 -179.7574 -58.0834 66.1454 -175.3918 179.5258 -56.2455 62.2174 64.8492 -170.9221 -52.4592 99.7505 -23.6563 -138.0176 -138.2608 98.3324 -16.0288 -21.8621 -145.2689 100.3698 -58.284 125.262 177.2764 0.8224 59.9196 -116.5345 140.0263 -37.811 -94.9395 87.2233 21.5276 -156.3097 -107.9597 72.2957 15.3839 -164.3607 129.3867 -50.3579 0.3359 -179.52 -179.932 0.2121 0.0339 -179.8241 179.8858 0.0279 0.3442 -179.8024 -179.8975 -0.0441 179.7592 -0.5679 -0.0075 179.6654 -0.3523 179.509 179.8009 -0.3378 0.1024 -179.7583 179.9474 0.0868 0.0033 179.8401 -179.6558 0.181 -0.1083 -179.9115 179.7491 -0.0541 -175.7078 -55.0375 64.2379 66.8449 -172.4848 -53.2094 -60.4992 60.1711 179.4465 172.0125 -68.3352 51.4486 60.193 179.8453 -60.3709 -66.9364 52.7159 172.4997 0.0555 179.8631 -179.7846 0.023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83167 LenC2= 14038 LenP2D= 44143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.56D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00223 0.00412 0.00446 0.00585 0.00600 0.00691 0.00838 0.01122 0.01669 0.01714 0.01717 0.01833 0.01895 0.01938 0.01951 0.02004 0.02047 0.02091 0.02095 0.02133 0.02170 0.02176 0.02268 0.02455 0.03638 0.03931 0.04251 0.04297 0.04885 0.05004 0.05103 0.05329 0.05513 0.05601 0.05657 0.05672 0.05722 0.05850 0.05862 0.06698 0.07853 0.08828 0.09557 0.11197 0.11676 0.12680 0.13026 0.13611 0.13774 0.15428 0.15932 0.15984 0.15998 0.16000 0.16000 0.16001 0.16002 0.16005 0.16032 0.16050 0.16267 0.18139 0.20077 0.21924 0.22010 0.22229 0.22462 0.22753 0.22921 0.23619 0.24425 0.24610 0.24785 0.24879 0.25009 0.25021 0.25253 0.25594 0.26234 0.29043 0.30409 0.30608 0.30767 0.31044 0.31095 0.31244 0.31663 0.32288 0.32635 0.32699 0.32919 0.33052 0.33090 0.33296 0.33480 0.33636 0.33675 0.33923 0.34035 0.34070 0.34396 0.34591 0.34803 0.34822 0.34934 0.34986 0.35220 0.35535 0.36428 0.37645 0.38736 0.39062 0.39859 0.40762 0.41041 0.42723 0.45500 0.48324 0.48616 0.49786 0.50115 0.52915 0.56983 0.90216 1.01565 RFO step: Lambda=-5.24091010D-08. 1 2 3 0.00258405 0.00000289 0.00000000 0.00000113 0.00000003 0.00000003 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 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 2.63217 2.83174 2.62689 2.82843 2.35823 2.36437 2.55093 2.63029 2.94123 2.94855 2.08909 2.08882 2.90664 2.89377 2.09249 2.87242 2.08117 2.09289 2.72653 2.63117 2.07026 2.73761 2.70502 2.71092 2.70547 2.07247 2.64241 2.06824 2.64148 2.07324 2.88121 2.08548 2.08876 2.89346 2.08143 2.08586 2.70617 2.07044 2.07038 2.08880 2.08563 2.08499 2.08998 2.08403 2.08591 2.02146 2.03726 2.07034 2.02435 1.86279 1.88230 1.89842 1.91784 1.87196 1.98823 1.96019 1.88379 1.91116 1.84442 1.86829 1.99353 1.92502 1.87730 1.90645 1.89038 1.86644 2.05778 2.13082 2.09449 2.16323 1.90972 2.21011 2.16295 1.91474 2.20537 2.09370 2.08046 2.10899 2.14053 2.06325 2.07940 2.04459 2.08351 2.15508 2.08636 2.11073 2.08608 2.09975 2.05239 2.13104 2.10007 2.08023 2.10288 1.86358 1.88537 1.88309 1.96795 1.96688 1.89337 1.93334 1.80574 1.89058 1.95902 1.94597 1.92331 2.10406 2.09416 2.08496 2.09957 2.09735 2.08626 1.91342 1.93970 1.93167 1.89210 1.88923 1.89656 1.91347 1.93377 1.93642 1.88795 1.88801 1.90299 -0.05164 3.10658 -3.01417 -0.89310 1.15048 -0.09441 3.06342 1.54692 -2.63365 -0.59247 -3.13284 -0.00567 0.00515 -3.13531 -0.92007 1.26544 -2.96238 -3.03810 -0.85259 1.20277 1.23843 -2.85924 -0.80388 1.58614 -0.56877 -2.59836 -2.59814 1.53014 -0.49945 -0.55376 -2.70866 1.54493 -1.08547 2.07331 2.98639 -0.13802 0.97952 -2.14489 2.79660 -0.32828 -1.25947 1.89885 0.73205 -2.39282 -1.97653 1.17918 0.18836 -2.93912 2.21529 -0.91219 0.00123 -3.13115 3.12810 -0.00427 0.00389 -3.13187 3.13611 0.00035 -0.00018 3.14007 3.14026 -0.00266 3.14135 -0.00222 0.00085 3.14046 -0.00429 3.13155 3.13870 -0.00865 0.00288 -3.13748 -3.14013 0.00269 0.00079 3.14020 -3.13874 0.00068 -0.00127 -3.14091 3.13908 -0.00056 -3.13734 -1.04598 1.06308 1.07794 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0.00000 -0.00003 -0.00002 0.00000 -0.00007 0.00009 0.00000 -0.00002 0.00002 0.00003 0.00004 -0.00003 0.00000 -0.00005 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00006 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00009 -0.00002 -0.00008 0.00000 0.00001 0.00007 0.00005 -0.00006 -0.00011 -0.00018 0.00015 0.00005 0.00011 0.00001 0.00008 0.00011 0.00015 -0.00013 -0.00008 -0.00015 -0.00001 0.00004 -0.00004 0.00001 -0.00003 0.00002 0.00002 0.00004 -0.00006 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00004 -0.00002 -0.00003 0.00004 -0.00006 -0.00003 -0.00004 0.00006 0.00009 -0.00002 0.00003 0.00004 0.00004 -0.00004 0.00000 -0.00006 0.00001 0.00004 -0.00005 0.00000 0.00006 -0.00006 0.00012 -0.00003 -0.00009 0.00002 0.00004 -0.00005 0.00006 0.00003 0.00000 -0.00005 0.00001 -0.00005 -0.00034 -0.00038 -0.00025 -0.00024 -0.00030 0.00011 0.00019 0.00005 0.00004 0.00001 0.00019 -0.00034 0.00021 0.00009 0.00047 0.00030 0.00030 0.00044 0.00026 0.00026 0.00050 0.00032 0.00032 -0.00013 -0.00010 -0.00007 -0.00013 -0.00010 -0.00007 -0.00013 -0.00010 -0.00007 -0.00050 -0.00054 -0.00021 -0.00025 -0.00030 -0.00034 0.00015 0.00023 -0.00010 -0.00002 0.00006 0.00014 -0.00153 -0.00101 -0.00142 -0.00091 -0.00172 -0.00120 0.00032 0.00023 -0.00022 -0.00031 -0.00015 -0.00007 -0.00006 0.00002 -0.00005 -0.00003 0.00007 0.00009 0.00007 0.00002 -0.00004 -0.00010 0.00002 -0.00006 0.00001 -0.00007 -0.00008 -0.00001 -0.00006 0.00001 -0.00002 -0.00008 0.00004 -0.00002 0.00002 0.00003 -0.00005 -0.00003 -0.00010 -0.00002 -0.00016 -0.00005 0.00003 -0.00011 -0.00014 -0.00006 -0.00020 0.00001 0.00000 -0.00004 -0.00003 -0.00004 -0.00009 0.00007 0.00007 0.00002 0.00003 0.00001 0.00009 0.00007 -0.00021 0.00004 0.00013 0.00006 0.00013 -0.00001 0.00004 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00003 -0.00006 0.00003 0.00001 0.00003 0.00000 0.00003 0.00001 0.00004 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00007 -0.00004 0.00000 -0.00031 0.00012 -0.00004 0.00024 0.00004 -0.00003 -0.00043 -0.00011 0.00027 -0.00006 0.00029 0.00012 0.00009 0.00018 0.00020 -0.00026 -0.00001 -0.00021 -0.00008 -0.00002 0.00009 0.00005 0.00012 -0.00017 0.00004 -0.00004 0.00000 0.00001 0.00006 -0.00006 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00012 -0.00013 0.00009 0.00006 0.00012 -0.00003 0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00004 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00011 -0.00009 -0.00003 0.00000 0.00007 -0.00005 0.00003 0.00002 0.00003 -0.00006 0.00003 -0.00005 -0.00034 -0.00061 -0.00161 -0.00168 -0.00173 0.00029 0.00035 0.00005 0.00004 0.00001 0.00055 -0.00017 0.00006 0.00006 0.00123 0.00071 0.00096 0.00104 0.00051 0.00076 0.00103 0.00051 0.00076 0.00097 0.00111 0.00114 0.00109 0.00123 0.00127 0.00122 0.00136 0.00140 -0.00141 -0.00169 -0.00087 -0.00116 -0.00113 -0.00142 0.00032 0.00038 -0.00038 -0.00033 -0.00002 0.00004 -0.00333 -0.00263 -0.00324 -0.00253 -0.00363 -0.00292 0.00021 0.00017 -0.00053 -0.00056 -0.00013 -0.00006 -0.00009 -0.00002 0.00001 0.00003 0.00002 0.00004 0.00000 -0.00002 -0.00001 -0.00002 0.00002 -0.00005 0.00000 -0.00007 -0.00005 -0.00001 -0.00002 0.00002 -0.00002 -0.00004 0.00000 -0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00055 0.00056 0.00041 0.00075 0.00076 0.00061 0.00065 0.00066 0.00051 0.00040 0.00035 0.00033 0.00039 0.00034 0.00032 0.00045 0.00040 0.00038 0.00001 0.00001 0.00003 0.00003 2.63196 2.83178 2.62703 2.82849 2.35837 2.36436 2.55097 2.63028 2.94123 2.94853 2.08907 2.08881 2.90667 2.89380 2.09242 2.87245 2.08118 2.09292 2.72653 2.63120 2.07027 2.73765 2.70502 2.71092 2.70548 2.07248 2.64244 2.06824 2.64150 2.07324 2.88122 2.08551 2.08874 2.89345 2.08142 2.08586 2.70618 2.07045 2.07039 2.08879 2.08565 2.08500 2.08999 2.08405 2.08592 2.02153 2.03722 2.07035 2.02404 1.86291 1.88225 1.89865 1.91788 1.87193 1.98780 1.96007 1.88406 1.91110 1.84471 1.86841 1.99362 1.92520 1.87750 1.90618 1.89037 1.86624 2.05770 2.13081 2.09458 2.16328 1.90984 2.20994 2.16299 1.91470 2.20537 2.09371 2.08051 2.10892 2.14054 2.06324 2.07940 2.04457 2.08351 2.15510 2.08637 2.11070 2.08610 2.09975 2.05238 2.13105 2.10007 2.08022 2.10289 1.86346 1.88524 1.88318 1.96801 1.96700 1.89334 1.93336 1.80575 1.89060 1.95900 1.94599 1.92326 2.10406 2.09417 2.08495 2.09957 2.09737 2.08624 1.91353 1.93961 1.93164 1.89210 1.88930 1.89650 1.91350 1.93380 1.93644 1.88789 1.88804 1.90294 -0.05198 3.10597 -3.01578 -0.89478 1.14874 -0.09411 3.06376 1.54698 -2.63361 -0.59246 -3.13229 -0.00584 0.00521 -3.13525 -0.91883 1.26615 -2.96142 -3.03706 -0.85208 1.20354 1.23947 -2.85874 -0.80312 1.58710 -0.56766 -2.59722 -2.59705 1.53138 -0.49818 -0.55254 -2.70730 1.54632 -1.08688 2.07162 2.98551 -0.13918 0.97838 -2.14631 2.79692 -0.32790 -1.25985 1.89852 0.73204 -2.39278 -1.97986 1.17655 0.18512 -2.94165 2.21166 -0.91511 0.00144 -3.13097 3.12757 -0.00484 0.00376 -3.13193 3.13602 0.00033 -0.00017 3.14011 3.14028 -0.00262 3.14135 -0.00224 0.00084 3.14044 -0.00426 3.13151 3.13870 -0.00872 0.00284 -3.13749 -3.14016 0.00271 0.00077 3.14016 -3.13874 0.00066 -0.00125 -3.14089 3.13906 -0.00058 -3.13679 -1.04541 1.06349 1.07870 -3.11311 -1.00421 -1.07219 1.01918 3.12809 3.05645 -1.14425 0.97213 1.04765 3.13013 -1.03667 -1.11985 0.96263 3.07902 -0.00059 3.13907 -3.13999 -0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000011 0.009617 0.002585 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.525896e-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 1 1 2 2 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 12 12 13 13 14 14 15 16 16 17 17 18 18 18 19 19 19 20 20 21 22 22 22 23 23 23 10 18 11 19 10 11 9 13 7 8 24 25 10 11 26 9 27 28 12 15 29 14 16 15 17 30 20 31 21 32 22 33 34 23 35 36 21 37 38 39 40 41 42 43 44 1.3929 1.4985 1.3901 1.4967 1.2479 1.2512 1.3499 1.3919 1.5564 1.5603 1.1055 1.1054 1.5381 1.5313 1.1073 1.52 1.1013 1.1075 1.4428 1.3924 1.0955 1.4487 1.4314 1.4346 1.4317 1.0967 1.3983 1.0945 1.3978 1.0971 1.5247 1.1036 1.1053 1.5312 1.1014 1.1038 1.432 1.0956 1.0956 1.1053 1.1037 1.1033 1.106 1.1028 1.1038 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 10 11 9 7 7 7 8 8 24 6 6 6 10 10 11 6 6 6 9 9 27 5 5 8 1 1 3 2 2 4 9 9 15 5 5 14 13 13 15 12 12 14 13 13 20 14 14 21 1 1 1 22 22 33 2 2 2 23 23 35 16 16 21 17 17 20 18 18 18 39 39 40 19 19 19 42 42 43 1 2 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 18 19 13 8 24 25 24 25 25 10 11 26 11 26 26 9 27 28 27 28 28 8 12 12 3 7 7 4 7 7 15 29 29 14 16 16 15 17 17 14 30 30 20 31 31 21 32 32 22 33 34 33 34 34 23 35 36 35 36 36 21 37 37 20 38 38 39 40 41 40 41 41 42 43 44 43 44 44 115.821 116.7262 118.6219 115.9868 106.7302 107.8477 108.7714 109.884 107.2552 113.9172 112.3104 107.9333 109.5015 105.6776 107.0454 114.2211 110.2956 107.5614 109.2313 108.311 106.9394 117.9019 122.0873 120.0057 123.9437 109.4187 126.6298 123.9277 109.7064 126.3586 119.9604 119.2014 120.836 122.6431 118.2158 119.1411 117.1465 119.3762 123.4772 119.5395 120.9359 119.5238 120.3068 117.5933 122.0998 120.3252 119.1886 120.4862 106.7752 108.0239 107.8933 112.7553 112.6939 108.4819 110.7724 103.4613 108.3224 112.2436 111.4958 110.1974 120.5538 119.9864 119.4596 120.2967 120.1693 119.5339 109.6307 111.1369 110.6765 108.4092 108.2448 108.6647 109.6339 110.797 110.9486 108.1715 108.1749 109.0333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 10 10 10 19 19 11 11 11 13 13 9 9 8 8 8 24 24 24 25 25 25 7 7 7 24 24 24 25 25 25 6 6 11 11 26 26 6 6 10 10 26 26 6 6 27 27 28 28 5 5 8 8 9 9 29 29 5 5 16 16 5 5 14 14 13 13 17 17 13 13 15 15 13 13 31 31 14 14 32 32 1 1 1 33 33 33 34 34 34 2 2 2 35 35 35 36 36 36 16 16 37 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 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 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 10 10 18 18 18 11 11 19 19 19 9 9 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 21 21 21 3 7 22 33 34 4 7 23 35 36 8 12 14 16 10 11 26 10 11 26 10 11 26 9 27 28 9 27 28 9 27 28 1 3 1 3 1 3 2 4 2 4 2 4 5 12 5 12 5 12 15 29 15 29 14 30 14 30 15 17 15 17 20 31 20 31 12 30 12 30 21 32 21 32 21 37 21 37 20 38 20 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 17 38 17 -2.9587 177.9939 -172.699 -51.1707 65.9175 -5.409 175.5209 88.6322 -150.8973 -33.9459 -179.4983 -0.3248 0.2948 -179.6402 -52.7161 72.5045 -169.7317 -174.0705 -48.85 68.9139 70.9569 -163.8225 -46.0587 90.879 -32.5878 -148.8751 -148.8624 87.6707 -28.6166 -31.7282 -155.195 88.5177 -62.193 118.7917 171.1073 -7.908 56.1223 -122.893 160.2331 -18.8088 -72.1621 108.796 41.9436 -137.0983 -113.2468 67.5618 10.7923 -168.3991 126.927 -52.2644 0.0704 -179.4015 179.2269 -0.2449 0.2226 -179.443 179.6857 0.0201 -0.0106 179.913 179.9238 -0.1525 179.9859 -0.1274 0.0485 179.9353 -0.2455 179.4249 179.8343 -0.4954 0.1652 -179.7644 -179.9163 0.1541 0.0452 179.9205 -179.8363 0.0389 -0.0725 -179.961 179.8562 -0.0323 -179.7564 -59.9301 60.9098 61.7616 -178.4121 -57.5721 -61.4693 58.357 179.1969 175.0987 -65.5812 55.6799 60.0036 179.3236 -59.4152 -64.1883 55.1317 176.3929 -0.0343 179.8549 -179.9102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.1968999999998 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3.287884 3.292222 4.371116 3.836426 2.174834 8.245735 4.774827 4.539643 1.103329 9.270869 5.782589 4.091742 4.981820 5.525489 5.735318 4.168413 3.670491 4.999819 4.166833 2.540747 3.112776 8.470591 8.407193 5.634764 5.282874 1.789625 1.792991 0.000000 7.606792 3.445402 6.281675 4.170431 8.801005 6.597891 5.610075 7.293926 8.570998 6.399457 4.227165 9.690826 10.090616 11.111151 10.891385 10.569457 12.419422 8.665881 2.169241 11.911796 12.779195 9.943638 1.105971 6.239488 7.464449 5.629901 6.718768 7.696596 9.698833 11.779508 9.960200 13.225983 8.850517 8.445395 2.538434 2.555689 12.395862 13.827511 10.777632 9.930491 10.276139 0.000000 6.670913 2.801489 5.674782 2.894430 7.695345 5.133493 4.420021 5.878222 7.259785 5.518288 3.092014 8.280609 9.037785 9.936853 9.556298 9.709981 11.305151 7.911508 2.181682 11.077071 11.814826 9.081086 1.102820 4.615155 6.011022 4.482662 5.438741 6.154238 8.173665 10.390433 9.231427 12.042279 8.106410 7.902513 3.110981 2.514519 11.685686 12.890191 10.011550 9.074231 9.253057 1.788892 0.000000 6.645042 2.725692 5.806553 4.033370 8.408365 5.769555 4.722564 6.791602 8.020979 5.637104 3.660909 8.970717 9.656808 10.515866 10.165657 10.279492 11.820892 7.800876 2.184349 11.582995 12.301566 8.925499 1.103818 5.401523 6.453967 4.430073 6.456644 7.248684 8.880454 10.964458 9.818599 12.536437 8.184310 7.586169 2.553627 3.108181 12.160565 13.340282 9.816456 8.751495 9.275390 1.789739 1.796831 0.000000 0.5461539 0.1335622 0.1277210 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= 256 256 256 257 257 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83167 LenC2= 13990 LenP2D= 43670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.85D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 256 256 257 257 257 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1052.36348534395 -1052.33858737679 0.024897967156 -1052.63824308734 -0.299655710546 -1052.62782063069 0.010422456645 -1052.78916168014 -0.161341049446 -1052.81446983128 -0.025308151138 -1052.81512736192 -0.000657530646 -1052.81528443293 -0.000157071003 -1052.81531027996 -0.000025847037 -1052.81542144435 -0.000111164388 -1052.81542045398 0.000000990377 -1052.81542220538 -0.000001751400 -1052.81542228179 -0.000000076418 -1052.81542237373 -0.000000091934 -1052.81542237676 -0.000000003033 -1052.81542237688 -0.000000000117 -1052.81542237691 -0.000000000034 -1052.81542237698 -0.000000000067 -1052.81542238 18 1.048793130629e+03 -6.376045189837e+03 2.315147356936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.09616633e-01 1.08591229e+00 9.11060816e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 7 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 0.003321287 0.007789405 0.013230039 -0.001557724 0.019039967 -0.004201886 -0.005490522 -0.036699036 -0.058766067 0.007447853 -0.070038604 0.008293958 0.005810433 -0.003529336 -0.013792248 -0.003195451 0.010541908 0.013571670 -0.006775841 0.008052242 0.008296916 -0.001693372 -0.020570804 -0.005130691 -0.002764703 -0.002781653 0.009196864 -0.005199355 0.027377303 0.043929391 -0.001530794 0.062670033 -0.005375633 -0.014786565 -0.003759880 -0.001955319 -0.010982319 -0.005652513 -0.008972686 0.007989163 0.003305416 0.006440504 0.016289609 0.003835437 -0.000831276 -0.019671636 -0.003481470 0.005512327 -0.005847234 0.003169281 0.015184759 0.000667003 -0.000391452 0.000327693 -0.003422726 0.003825213 -0.009053699 0.018181802 0.002620367 -0.006397020 0.009095648 -0.002384650 -0.014308152 0.007898268 0.003570703 0.001969407 -0.003891228 -0.007366725 0.007598681 -0.000995371 0.000979377 -0.002399230 -0.003020148 -0.003638109 -0.001182793 0.005933411 -0.013834142 -0.003601028 0.006653874 0.007941034 0.006778760 0.001124548 0.003639910 0.001202271 -0.002313144 0.000857572 0.005145691 0.002489242 0.001635935 0.003444403 -0.001856574 -0.000654238 -0.000297110 0.003529036 0.002142340 0.003631978 0.000100843 0.003510279 -0.001306641 0.003479502 0.000680999 -0.004149780 -0.004006849 -0.006609832 -0.000715891 -0.002745470 -0.001041052 -0.000136489 0.000826992 -0.001013146 -0.003765483 0.004597659 0.001218283 0.000006722 0.004234169 0.001519409 -0.003889533 -0.003027545 0.003782985 -0.000296781 -0.000075741 -0.002407310 -0.000239824 -0.004868977 -0.001877920 -0.003085485 0.001442404 -0.001443809 -0.000696041 -0.001393455 0.005470280 0.000784753 0.070038604 0.012852230 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1052.83311473448 -1052.83315886878 -0.000044134303 -1052.83315672559 0.000002143195 -1052.83312122364 0.000035501947 -1052.83312231487 -0.000001091228 -1052.83312197621 0.000000338652 -1052.83312255819 -0.000000581970 -1052.83312261765 -0.000000059469 -1052.83312261979 -0.000000002131 -1052.83312262008 -0.000000000295 -1052.83312262012 -0.000000000045 -1052.83312262014 -0.000000000011 -1052.83312262 12 1.047728308185e+03 -6.316453315365e+03 2.286072521436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.801457 -18.800155 -18.759227 -18.755359 -13.992483 -10.027994 -10.026063 -9.952228 -9.949403 -9.945176 -9.941662 -9.934526 -9.925523 -9.924956 -9.915840 -9.915721 -9.915132 -9.914300 -9.910311 -9.907174 -9.893616 -9.891908 -9.890661 -1.006945 -1.000206 -0.928182 -0.925721 -0.864832 -0.776837 -0.749216 -0.735054 -0.706260 -0.699073 -0.686368 -0.673787 -0.652067 -0.597472 -0.590206 -0.576549 -0.563481 -0.545689 -0.537769 -0.514550 -0.485401 -0.475197 -0.465390 -0.459374 -0.452719 -0.440666 -0.428145 -0.419881 -0.411632 -0.401302 -0.397803 -0.392861 -0.392268 -0.384841 -0.380521 -0.375027 -0.365723 -0.360244 -0.356757 -0.352695 -0.348099 -0.344359 -0.338011 -0.329767 -0.324098 -0.319600 -0.316066 -0.309512 -0.306211 -0.302042 -0.292269 -0.290744 -0.289224 -0.275875 -0.254651 -0.249338 -0.227132 -0.226152 -0.221739 -0.211144 -0.199082 -0.084040 -0.053341 -0.047028 -0.039517 -0.022849 0.033852 0.052666 0.062107 0.086815 0.095233 0.096733 0.101705 0.103253 0.106811 0.108141 0.114925 0.119889 0.125282 0.129682 0.133264 0.137129 0.140245 0.144495 0.152621 0.157510 0.160877 0.162651 0.168261 0.170639 0.173624 0.181075 0.182216 0.187707 0.197288 0.198891 0.200701 0.206488 0.212596 0.219541 0.226040 0.227089 0.232677 0.236509 0.246441 0.248023 0.251362 0.256833 0.264979 0.268909 0.276439 0.283912 0.286484 0.290174 0.300319 0.303991 0.305492 0.312467 0.318221 0.321971 0.332862 0.336941 0.343277 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13241 0.85925 0.94997 0.90889 1.09066 1.14606 1.17629 0.28101 0.34247 0.38686 1.13241 0.85925 0.95207 0.89947 1.07227 1.18740 1.15365 0.26565 0.39294 0.34500 1.13254 0.85912 0.97803 0.85687 1.18374 1.11464 1.07622 0.40550 0.36410 0.24418 1.13253 0.85916 0.97605 0.85486 1.22589 1.05242 1.09969 0.42397 0.21767 0.38805 1.15977 0.83020 0.88500 0.79054 0.98717 0.90837 1.02390 0.04976 0.28747 0.11033 1.17431 0.81419 0.72393 0.66092 0.89975 0.89339 0.85592 0.13382 0.11452 0.13796 1.17426 0.81393 0.72271 0.66642 0.86699 0.91415 0.87353 0.09994 0.12134 0.05083 1.17423 0.81412 0.72103 0.69995 0.85293 0.88477 0.94844 0.08441 0.13651 0.22551 1.17447 0.81395 0.77099 0.39253 0.91041 0.77357 0.85472 -0.06562 0.16904 0.03270 1.17464 0.81386 0.80529 0.24315 0.79368 0.76194 0.87607 0.08862 0.11824 0.05835 1.17465 0.81389 0.80245 0.26947 0.81993 0.85786 0.75049 0.09789 0.06917 0.11605 1.17437 0.81404 0.75221 0.53166 0.91028 0.79734 0.91218 0.04525 0.19985 0.19192 1.17438 0.81380 0.76389 0.41651 0.85772 0.80708 0.91499 0.14107 0.18187 0.04143 1.17434 0.81388 0.75699 0.40998 0.90871 0.80607 0.89870 -0.17087 0.09720 -0.13808 1.17440 0.81398 0.75501 0.55072 0.92243 0.78221 0.90113 0.10575 0.23180 0.09267 1.17440 0.81399 0.75585 0.55029 0.91870 0.79039 0.89902 0.05158 0.22224 0.16016 1.17438 0.81403 0.75248 0.55424 0.90099 0.80050 0.91213 0.10431 0.23837 0.15081 1.17444 0.81418 0.74940 0.61721 0.81268 0.94769 0.81467 0.08573 0.12979 0.09126 1.17445 0.81420 0.75142 0.60661 0.78112 0.89929 0.89300 0.05095 0.15405 0.13600 1.17442 0.81414 0.75600 0.53846 0.90308 0.78512 0.91284 0.00795 0.19222 0.13986 1.17441 0.81414 0.75433 0.53993 0.92116 0.78795 0.89452 0.15681 0.18918 0.01898 1.17421 0.81435 0.72565 0.68778 0.90167 0.90106 0.91849 0.17506 0.17882 0.20370 1.17423 0.81441 0.72792 0.67413 0.87873 0.93165 0.90755 0.14254 0.22253 0.19155 0.51281 0.26549 0.51359 0.24625 0.50474 0.22518 0.50696 0.21285 0.51091 0.28173 0.51482 0.24907 0.51503 0.24231 0.51120 0.21487 0.51522 0.24940 0.51233 0.23012 0.51365 0.26068 0.51583 0.25665 0.51025 0.25222 0.51534 0.25196 0.51573 0.25470 0.50713 0.28065 0.50920 0.26598 0.50886 0.25130 0.50703 0.27558 0.50859 0.24283 0.50883 0.26586 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 O O O O N 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 -0.273877 -0.260125 -0.214932 -0.230290 -0.032508 -0.408700 -0.304096 -0.541910 0.173238 0.266156 0.228159 -0.329086 -0.112745 0.443090 -0.330109 -0.336624 -0.402227 -0.237043 -0.261071 -0.224108 -0.251409 -0.680786 -0.665240 0.221701 0.240150 0.270078 0.280194 0.207353 0.236111 0.242663 0.273926 0.235381 0.257556 0.225669 0.227522 0.237529 0.232703 0.229568 0.212214 0.224823 0.239840 0.217382 0.248572 0.225307 0.00000 4.96343838e-01 1.26774728e+00 5.74500574e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2616 3.2223 1.4602 3.7559 -108.1973 -138.7841 -125.1705 2.7914 0.2292 2.6161 15.8533 -14.7335 -1.1198 2.7914 0.2292 2.6161 -12.8774 3.2487 -32.1015 15.2805 8.9262 -55.0160 27.2653 -4.2439 -30.9368 -0.7794 -7791.9040 -1307.4553 -1393.1136 20.2857 97.6343 -169.2369 81.5379 -64.6881 116.9773 -1815.4345 -1616.8793 -444.9101 155.3537 -9.4406 -48.8683 0 -1052.8331226 6.168E-9 1.743E-5 11.7865639,-10.9539877,-0.8325761,2.0753606,0.1704253,1.9449778 C01 [X(C18H21N1O4)] 0.4963438 1.2677473 0.5745006 @ -0.000008932 -0.000014565 0.000018202 -0.000025943 0.000025118 -0.000018883 -0.000008969 -0.000039064 -0.000081398 0.000002042 -0.000022629 0.000007452 -0.000010717 -0.000020435 0.000006505 0.000005642 -0.000035352 0.000002778 0.000019398 0.000053521 0.000014465 -0.000013882 0.000043686 -0.000000185 -0.000012170 0.000016447 -0.000036715 0.000028329 0.000042962 0.000096521 0.000006893 -0.000028527 0.000003961 0.000003741 0.000002188 0.000011576 0.000018982 -0.000002129 0.000007040 -0.000009959 -0.000017101 -0.000014847 0.000005883 0.000008306 0.000005043 -0.000008033 -0.000005531 -0.000005419 0.000006642 0.000006944 0.000000263 -0.000007725 0.000016276 -0.000025464 0.000005322 0.000011939 0.000022926 -0.000006555 -0.000001680 -0.000006802 0.000004249 0.000003102 0.000006865 0.000024407 0.000007425 -0.000013919 0.000010397 0.000005554 -0.000021700 0.000003836 0.000008237 0.000003287 0.000000912 0.000003837 0.000001686 -0.000004986 -0.000010321 -0.000008321 0.000004458 -0.000004003 -0.000004605 0.000001527 -0.000019362 0.000000360 -0.000000350 -0.000000214 0.000002002 0.000004954 -0.000001375 -0.000000905 -0.000004471 0.000000492 0.000003182 -0.000002280 -0.000000827 0.000002355 -0.000000940 -0.000007013 -0.000000634 0.000002042 -0.000015126 -0.000003287 -0.000002634 -0.000006354 -0.000000216 -0.000003118 -0.000002502 -0.000005249 0.000006108 -0.000000687 -0.000001897 -0.000000938 -0.000003408 -0.000012260 -0.000007746 0.000001547 0.000005933 -0.000008398 0.000002293 0.000005021 -0.000009897 -0.000001597 0.000003021 0.000000055 -0.000004949 0.000007118 -0.000006169 -0.000000830 0.000014965 -0.000001006 0.000005708 0.000010178 294.1968999999998 AuxInfo=1/0/N:22,23,18,19,21,20,17,16,15,12,8,6,14,9,7,13,10,11,5,3,4,1,2/E:(1,2)(3,4)(17,18)(20,21)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,19.2,20.1,21.1/rA:44OOO1O1N2CCCC3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s8;s1s3s7;s2s4s7;s9;s5;s13;s12s14;s13;s14;s1;s2;s16;s17s20;s18;s19;s6;s6;s7;s8;s8;s12;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000264335 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H21NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.1968999999998 0 1 AuxInfo=1/0/N:22,23,18,19,21,20,17,16,15,12,8,6,14,9,7,13,10,11,5,3,4,1,2/E:(1,2)(3,4)(17,18)(20,21)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,19.2,20.1,21.1/rA:44OOO1O1N2CCCC3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s8;s1s3s7;s2s4s7;s9;s5;s13;s12s14;s13;s14;s1;s2;s16;s17s20;s18;s19;s6;s6;s7;s8;s8;s12;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15896.inp" -scrdir="/scratch/" chk=000264335-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 000264335 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000046 0.071427 0.026105 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.683028e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1929.8194206825 272 636 272 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:22,23,18,19,21,20,17,16,15,12,8,6,14,9,7,13,10,11,5,3,4,1,2/E:(1,2)(3,4)(17,18)(20,21)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,19.2,20.1,21.1/rA:44OOO1O1N2CCCC3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s8;s1s3s7;s2s4s7;s9;s5;s13;s12s14;s13;s14;s1;s2;s16;s17s20;s18;s19;s6;s6;s7;s8;s8;s12;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.163954 0.000000 2.332080 3.096300 0.000000 4.673582 2.332227 3.599782 0.000000 3.483809 5.823263 3.533905 4.866012 0.000000 2.989108 3.747740 3.590176 2.922989 3.547164 0.000000 2.393855 2.390163 2.492712 2.486372 3.991483 1.556429 0.000000 3.592142 4.606768 3.761388 3.183098 2.460296 1.560306 2.642950 0.000000 3.363690 5.615232 3.922165 4.513869 1.349896 2.586702 3.485931 1.520018 0.000000 1.392884 2.995032 1.247923 3.438546 3.379147 2.594114 1.538126 3.123391 3.353583 0.000000 3.724028 1.390092 2.833497 1.251170 4.760253 2.564565 1.531320 3.277177 4.418405 2.506664 0.000000 3.900795 6.680185 5.072136 5.688688 2.444006 3.245425 4.367117 2.566254 1.442816 4.314394 5.512980 0.000000 4.072670 7.014427 4.409011 6.234948 1.391889 4.730771 5.152701 3.744521 2.357895 4.318472 6.045673 2.783098 0.000000 4.559775 7.941975 5.483041 7.188098 2.492258 5.186710 5.840587 4.340145 2.820176 5.138903 6.940516 2.442569 1.448682 0.000000 4.464123 7.760700 5.744623 6.915992 2.855927 4.531763 5.472018 3.842310 2.454972 5.111626 6.675518 1.392356 2.460299 1.434555 0.000000 4.823030 7.579345 4.706008 6.938231 2.422880 5.868413 6.028004 4.881404 3.654735 4.961555 6.755096 4.214506 1.431435 2.483406 3.771757 0.000000 5.616625 9.204552 6.561197 8.560349 3.778203 6.581864 7.155818 5.769218 4.249561 6.315351 8.274893 3.776108 2.486598 1.431673 2.524564 2.848034 0.000000 1.498491 5.252854 2.760930 5.858091 3.706450 4.371997 3.791152 4.652430 4.024254 2.450271 4.952862 4.475527 3.825619 4.304411 4.606086 4.224101 5.052139 0.000000 5.575119 1.496742 4.121842 2.779882 6.866216 5.004709 3.789772 5.663195 6.763204 4.323127 2.458455 7.931480 8.091676 9.138328 9.032276 8.524011 10.397748 6.548072 0.000000 5.805924 8.867283 5.907230 8.322868 3.706170 7.097065 7.278875 6.153635 4.811500 6.145974 8.091261 5.070620 2.454461 2.843109 4.276209 1.398304 2.454442 4.965223 9.838136 0.000000 6.155870 9.610996 6.739765 9.051913 4.239861 7.406725 7.777091 6.530187 5.052990 6.743164 8.773827 4.895723 2.848626 2.454469 3.788477 2.458019 1.397813 5.341544 10.707191 1.432043 0.000000 2.426706 6.504254 4.244929 7.052445 4.398599 5.066494 4.797007 5.388518 4.527943 3.716467 6.146087 4.492331 4.179420 4.139586 4.307748 4.698798 4.632437 1.524670 7.880786 5.119730 5.090807 0.000000 6.614181 2.492033 5.476703 3.357956 7.949183 5.567099 4.572503 6.370796 7.642119 5.452903 3.257009 8.706256 9.237989 10.191338 9.913231 9.802745 11.510940 7.744162 1.531154 11.141315 11.935979 8.969352 0.000000 3.992192 3.851544 4.445523 2.797795 4.494961 1.105501 2.152959 2.183304 3.456990 3.507184 2.680642 3.996649 5.717894 6.130199 5.352730 6.873790 7.539124 5.424653 4.957281 8.119710 8.413029 6.088758 5.218546 0.000000 2.764666 4.488156 4.066804 3.997403 3.746218 1.105357 2.167685 2.197626 2.665292 2.909112 3.479998 2.840606 4.696126 4.864398 4.034048 5.935102 6.195552 4.115751 5.855620 7.032063 7.145866 4.491890 6.396208 1.780138 0.000000 2.567670 2.485228 3.156802 3.232103 4.906726 2.170230 1.107296 3.556212 4.316803 2.124243 2.136613 4.959379 5.956987 6.494017 6.020848 6.857044 7.756928 4.001322 3.955403 8.032015 8.435205 4.832507 4.544672 2.517364 2.383054 0.000000 3.901745 4.215654 3.371695 2.572249 2.527819 2.199890 2.734213 1.101308 2.150841 3.080516 2.897406 3.459796 3.915102 4.815214 4.598808 4.798275 6.201716 4.857812 5.071582 6.158879 6.761283 5.837307 5.888544 2.712137 3.077503 3.798622 0.000000 4.612632 5.341522 4.841260 3.618081 3.206898 2.168853 3.498505 1.107508 2.143551 4.194044 3.964306 2.786415 4.384659 4.799710 4.109130 5.577582 6.211564 5.693547 6.291144 6.796354 7.069037 6.303612 6.803856 2.309448 2.700630 4.308309 1.774881 0.000000 4.333420 6.816745 5.665143 5.782410 3.416070 3.133583 4.472880 2.761020 2.196417 4.749031 5.628458 1.095531 3.877607 3.445642 2.168548 5.308807 4.685553 5.132762 8.085768 6.150446 5.892110 5.059842 8.685094 3.642943 2.574006 4.919686 3.810482 2.684591 0.000000 5.225630 8.642384 6.727166 7.836808 3.952592 5.283522 6.298551 4.734565 3.458867 6.012427 7.570242 2.170579 3.461374 2.193466 1.096705 4.668573 2.775114 5.338304 9.957594 4.940380 4.163616 4.761643 10.773832 6.016898 4.633352 6.729522 5.578788 4.868752 2.517697 0.000000 4.918746 7.136541 4.272033 6.513103 2.609102 5.915753 5.883885 4.920491 3.955275 4.779165 6.388996 4.816208 2.167533 3.462139 4.626231 1.094468 3.942192 4.370092 7.935828 2.186231 3.464060 5.151609 9.271088 6.889760 6.163687 6.777482 4.596021 5.675458 5.882523 5.600563 0.000000 6.250254 9.977256 7.444965 9.341581 4.672057 7.144816 7.826025 6.421021 4.917282 7.077250 9.032266 4.149564 3.478148 2.187544 2.768342 3.945138 1.097108 5.728887 11.228625 3.453427 2.171075 5.055826 12.281292 8.051785 6.626508 8.339739 6.979364 6.764472 4.884581 2.566503 5.039252 0.000000 2.118195 5.514277 2.620938 5.801849 2.990461 4.526334 4.069879 4.435757 3.642697 2.647528 5.075515 4.261742 2.987464 3.712077 4.294506 3.188068 4.442245 1.103589 6.698090 3.999244 4.562891 2.200951 7.981456 5.618137 4.428238 4.542673 4.501363 5.477347 5.096629 5.146867 3.275006 5.268363 0.000000 2.117785 5.132463 2.782880 6.125445 4.596159 5.039892 4.150929 5.448381 4.990293 2.753020 5.123823 5.546267 4.757018 5.340777 5.708344 4.940827 6.002951 1.105326 6.332531 5.635729 6.133725 2.201530 7.582979 6.030279 4.880885 4.233686 5.517284 6.525368 6.173051 6.435355 4.916015 6.697432 1.792495 0.000000 5.816512 2.054496 4.270856 3.765691 7.379394 5.765181 4.393318 6.447431 7.405401 4.634223 3.266407 8.576010 8.509720 9.587280 9.585543 8.813889 10.771765 6.610568 1.101444 10.068380 10.985475 7.970878 2.198734 5.839899 6.529073 4.453178 5.852997 7.173995 8.801259 10.517790 8.180827 11.624144 6.799748 6.213836 0.000000 5.807914 2.120684 4.070155 2.461632 6.521818 5.073754 4.017086 5.428637 6.529534 4.453493 2.564458 7.802926 7.769380 8.911408 8.891854 8.121841 10.169186 6.711990 1.103790 9.462439 10.411211 8.110742 2.191206 5.062802 6.036079 4.455625 4.664988 6.015533 8.034128 9.870512 7.452468 11.051985 6.681090 6.575017 1.808598 0.000000 6.565462 9.443279 6.421188 8.977448 4.585964 7.991585 8.045748 7.045681 5.779585 6.827254 8.755669 6.138208 3.448591 3.938652 5.371833 2.164961 3.439567 5.604186 10.320162 1.095630 2.189622 5.835871 11.686196 9.018275 7.988246 8.809360 6.933975 7.717037 7.224278 6.020442 2.527584 4.349913 4.608498 6.117191 10.470131 9.901499 0.000000 7.102263 10.642609 7.725966 10.138859 5.335088 8.469528 8.824983 7.616359 6.129863 7.752676 9.840675 5.883522 3.944111 3.449796 4.685724 3.442739 2.166446 6.181200 11.739060 2.190404 1.095599 5.791347 12.988950 9.477498 8.162977 9.446694 7.856213 8.134701 6.835821 4.882872 4.364438 2.505012 5.449770 6.906326 11.978023 11.449620 2.510948 0.000000 3.398768 7.361173 4.888204 7.954643 4.964562 6.100113 5.788425 6.291169 5.303833 4.577417 7.064572 5.254240 4.481982 4.401520 4.829236 4.715673 4.568608 2.163047 8.676142 4.861511 4.791771 1.105346 9.842539 7.145454 5.563369 5.861154 6.668387 7.212646 5.915278 5.220151 5.201028 4.969269 2.552012 2.550186 8.678748 8.869733 5.440986 5.331582 0.000000 2.680440 6.536269 4.714047 7.317964 5.257680 5.255187 4.914829 5.859662 5.184259 4.031139 6.306954 5.054797 5.175600 5.054954 4.994002 5.781110 5.570386 2.180887 7.953755 6.216362 6.120360 1.103664 8.930453 6.178444 4.570690 4.697907 6.380295 6.739863 5.424729 5.322779 6.207074 5.869362 3.116094 2.552718 8.011209 8.326130 6.931036 6.779558 1.791752 0.000000 2.681617 6.839275 4.615171 7.049246 3.929739 4.769807 4.848571 4.934996 3.906572 3.958315 6.267870 3.605776 3.613221 3.287884 3.292222 4.371116 3.836426 2.174833 8.245734 4.774827 4.539642 1.103329 9.270868 5.782589 4.091741 4.981820 5.525488 5.735317 4.168413 3.670491 4.999820 4.166832 2.540747 3.112776 8.470591 8.407193 5.634764 5.282874 1.789625 1.792991 0.000000 7.606792 3.445402 6.281676 4.170431 8.801005 6.597891 5.610076 7.293926 8.570998 6.399458 4.227165 9.690826 10.090616 11.111150 10.891386 10.569458 12.419422 8.665881 2.169241 11.911795 12.779195 9.943638 1.105971 6.239488 7.464449 5.629900 6.718768 7.696596 9.698833 11.779508 9.960200 13.225982 8.850516 8.445395 2.538435 2.555689 12.395862 13.827511 10.777633 9.930491 10.276139 0.000000 6.670912 2.801489 5.674782 2.894430 7.695345 5.133492 4.420021 5.878222 7.259784 5.518288 3.092013 8.280608 9.037784 9.936852 9.556298 9.709981 11.305151 7.911507 2.181683 11.077071 11.814825 9.081085 1.102821 4.615154 6.011022 4.482661 5.438741 6.154238 8.173665 10.390432 9.231427 12.042278 8.106409 7.902512 3.110981 2.514519 11.685686 12.890191 10.011550 9.074230 9.253056 1.788893 0.000000 6.645042 2.725693 5.806553 4.033371 8.408365 5.769555 4.722564 6.791602 8.020979 5.637105 3.660909 8.970717 9.656808 10.515865 10.165658 10.279492 11.820892 7.800877 2.184349 11.582995 12.301566 8.925499 1.103818 5.401523 6.453967 4.430073 6.456644 7.248685 8.880454 10.964458 9.818599 12.536437 8.184310 7.586169 2.553628 3.108181 12.160565 13.340282 9.816457 8.751495 9.275390 1.789739 1.796831 0.000000 C18H21NO4 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 0 294.1968999999998 AuxInfo=1/0/N:22,23,18,19,21,20,17,16,15,12,8,6,14,9,7,13,10,11,5,3,4,1,2/E:(1,2)(3,4)(17,18)(20,21)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,19.2,20.1,21.1/rA:44OOO1O1N2CCCC3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s8;s1s3s7;s2s4s7;s9;s5;s13;s12s14;s13;s14;s1;s2;s16;s17s20;s18;s19;s6;s6;s7;s8;s8;s12;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5461539 0.1335622 0.1277210 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= 16290 NPrTT= 83167 LenC2= 13990 LenP2D= 43670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.85D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 254 256 257 257 258 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1052.38191238625 -1052.26585118208 0.116061204168 -1052.61117331803 -0.345322135949 -1052.64475865638 -0.033585338355 -1052.82310713843 -0.178348482050 -1052.83194955629 -0.008842417857 -1052.83265547815 -0.000705921865 -1052.83286274493 -0.000207266781 -1052.83289036186 -0.000027616923 -1052.83305390661 -0.000163544754 -1052.83305198819 0.000001918420 -1052.83305491068 -0.000002922485 -1052.83305491916 -0.000000008480 -1052.83305503656 -0.000000117404 -1052.83305504192 -0.000000005362 -1052.83305504207 -0.000000000145 -1052.83305504219 -0.000000000126 -1052.83305504218 0.000000000014 -1052.83305504 18 1.047728765334e+03 -6.316454262991e+03 2.286073021932e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680134. IVT= 244306 IEndB= 244306 NGot= 939524096 MDV= 250017035 LenX= 250017035 LenY= 249942610 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= 37128 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699448856. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 4.81D+02 1.13D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 1.60D+02 3.02D+00. 132 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 5.14D-01 4.45D-02. 132 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 1.85D-04 7.73D-04. 86 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 3.74D-08 1.98D-05. 7 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 5.17D-12 1.59D-07. 3 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 1.48D-15 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 624 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.107 32.646 175.035 -0.400 -30.618 180.179 463.166 79.570 333.970 5.635 -92.271 385.373 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4904S 2018-02-27T04:24:03.000+01:00 -18.80147 -18.80016 -18.75922 -18.75535 -13.99247 -10.02798 -10.02606 -9.95224 -9.94941 -9.94516 -9.94165 -9.93451 -9.92551 -9.92495 -9.91583 -9.91571 -9.91513 -9.91428 -9.91031 -9.90716 -9.89362 -9.89191 -9.89067 -1.00694 -1.00020 -0.92818 -0.92572 -0.86483 -0.77682 -0.74921 -0.73505 -0.70626 -0.69907 -0.68637 -0.67378 -0.65207 -0.59747 -0.59021 -0.57654 -0.56348 -0.54568 -0.53777 -0.51455 -0.48540 -0.47519 -0.46538 -0.45937 -0.45271 -0.44067 -0.42815 -0.41988 -0.41163 -0.40130 -0.39780 -0.39286 -0.39227 -0.38484 -0.38052 -0.37502 -0.36572 -0.36024 -0.35676 -0.35270 -0.34810 -0.34436 -0.33801 -0.32977 -0.32410 -0.31960 -0.31606 -0.30951 -0.30621 -0.30204 -0.29227 -0.29074 -0.28923 -0.27587 -0.25465 -0.24934 -0.22713 -0.22615 -0.22173 -0.21114 -0.19907 -0.08404 -0.05334 -0.04703 -0.03951 -0.02284 0.03385 0.05267 0.06211 0.08683 0.09523 0.09675 0.10171 0.10325 0.10681 0.10814 0.11493 0.11989 0.12529 0.12969 0.13327 0.13713 0.14025 0.14450 0.15262 0.15752 0.16088 0.16265 0.16826 0.17064 0.17363 0.18108 0.18222 0.18771 0.19729 0.19890 0.20069 0.20649 0.21263 0.21956 0.22605 0.22710 0.23269 0.23652 0.24645 0.24803 0.25140 0.25682 0.26497 0.26891 0.27643 0.28391 0.28649 0.29018 0.30034 0.30400 0.30549 0.31246 0.31825 0.32199 0.33289 0.33694 0.34329 0.34983 0.35269 0.35813 0.36258 0.36742 0.37109 0.37518 0.38052 0.38783 0.39064 0.39332 0.40052 0.40902 0.41158 0.41749 0.42437 0.42895 0.43126 0.44191 0.45037 0.46093 0.47191 0.47440 0.47612 0.48186 0.50281 0.51150 0.51975 0.52242 0.52865 0.54110 0.55625 0.55662 0.57254 0.58124 0.59163 0.60332 0.62005 0.62593 0.63086 0.64852 0.67199 0.68334 0.69503 0.72242 0.72525 0.73879 0.75336 0.75472 0.77442 0.80495 0.80874 0.82097 0.82551 0.85131 0.86415 0.88540 0.89286 0.90343 0.91098 0.92477 0.93000 0.93811 0.94930 0.96200 0.97066 0.98720 0.99508 0.99886 1.00614 1.01544 1.02572 1.03767 1.05868 1.05950 1.08052 1.09130 1.09696 1.10189 1.11001 1.12122 1.13524 1.14535 1.16089 1.17210 1.19598 1.20959 1.22869 1.24140 1.25898 1.28641 1.30110 1.31243 1.33904 1.40960 1.42501 1.45859 1.47431 1.55287 1.67139 1.72450 1.77078 1.78049 22.29649 22.38802 22.46206 22.49081 22.49754 22.51456 22.53647 22.57103 22.57945 22.61124 22.61576 22.63007 22.66872 22.67911 22.68718 22.69400 22.74434 22.77091 31.58812 41.51537 41.53795 41.55016 41.57042 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 O O O O N 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 -0.273874 -0.260106 -0.214985 -0.230267 -0.032732 -0.408567 -0.304010 -0.542125 0.173575 0.266152 0.228124 -0.329273 -0.112392 0.442908 -0.330096 -0.336594 -0.402252 -0.237064 -0.261193 -0.224154 -0.251405 -0.680826 -0.665191 0.221654 0.240142 0.270043 0.280237 0.207388 0.236134 0.242670 0.273905 0.235384 0.257552 0.225678 0.227548 0.237578 0.232712 0.229556 0.212237 0.224838 0.239838 0.217373 0.248574 0.225306 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 C C C C C C C C C C C C C C C C C C -0.273874 -0.260106 -0.214985 -0.230267 -0.032732 0.053229 -0.033967 -0.054499 0.173575 0.266152 0.228124 -0.093139 -0.112392 0.442908 -0.087426 -0.062689 -0.166867 0.246166 0.203933 0.008558 -0.021850 -0.003913 0.026062 0.00000 5.66172717e-01 2.41155853e-01 1.34347624e+00 2.81106840e+02 3.26457139e+01 1.75035440e+02 -4.00338673e-01 -3.06175670e+01 1.80178965e+02 -12.4504 -6.6318 -4.1917 0.0003 0.0008 0.0009 3.8781 19.5529 25.7160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1.7255 18.8096 25.3401 35.5038 48.9280 52.3551 69.0019 80.6218 90.9322 109.4476 115.6841 144.5544 165.6683 175.2493 185.8238 205.0080 244.2651 250.1112 267.1541 268.8024 311.2913 328.8009 364.3342 378.8544 396.8429 410.3561 427.1421 461.7148 480.0319 489.5355 517.8320 547.4928 558.8920 610.2014 649.6914 665.8420 673.7568 702.3977 748.0904 754.4858 765.0195 783.9986 800.0810 803.3423 808.5205 829.5612 835.6724 840.3168 870.8600 884.6973 887.7175 911.1352 931.0109 965.2166 983.6466 993.6726 997.9806 1002.8144 1015.9568 1017.5138 1028.0299 1085.1207 1095.6575 1108.6642 1111.4889 1118.2348 1138.5117 1142.9061 1149.5262 1157.6708 1165.3156 1174.3763 1208.5536 1228.0777 1237.7589 1251.7154 1264.1664 1269.4368 1278.0725 1296.9239 1305.6362 1334.4293 1351.4920 1358.0881 1360.2441 1369.0220 1388.9177 1398.7312 1402.8472 1418.2422 1454.7425 1457.8142 1462.5295 1462.9058 1464.3762 1470.1982 1474.8826 1484.7756 1486.4759 1500.9638 1550.4366 1596.7513 1624.0246 1640.3156 1645.0418 2992.0685 2993.4739 2994.6230 3004.5092 3014.1614 3018.4958 3033.4142 3062.9465 3075.8617 3086.8849 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