Gaussian 09 GINC-KIMIK2063 CBGUSER 000219447 EM64L-G09RevD.01 28-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 310.2408999999998 0 1 AuxInfo=1/0/N:24,25,20,22,21,23,13,19,15,17,16,18,10,14,5,6,11,12,4,7,8,9,3,1,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(21,22)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,20.3,21.3,22.3,23.2,24.1,25.1/rA:44O1O1N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s1s5;s2s6;s7;s8;s9;s10;s3;s11;s12;s11;s12;s13s14;s15;s16;s17;s18;s20s22;s21s23;s4;s5;s5;s6;s6;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4109.inp" -scrdir="/scratch/" chk=000219447.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219447 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 8 9 7 14 5 6 7 26 8 27 28 9 29 30 10 11 12 13 31 15 17 16 18 19 32 19 33 20 34 21 35 22 36 23 37 38 24 39 25 40 24 41 25 42 43 44 1.213 1.213 1.3633 1.3583 1.5401 1.5401 1.5221 1.1283 1.5147 1.1132 1.109 1.5147 1.1132 1.109 1.4084 1.498 1.498 1.3959 1.0908 1.4017 1.4041 1.4017 1.4042 1.3987 1.0899 1.4035 1.0955 1.3975 1.0891 1.3975 1.0891 1.3971 1.0938 1.3971 1.0938 1.086 1.3994 1.0887 1.3994 1.0887 1.3983 1.089 1.3983 1.089 1.0896 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 5 6 6 7 4 4 4 8 8 27 4 4 4 9 9 29 3 3 4 1 1 5 2 2 6 7 7 13 8 8 15 9 9 16 10 10 19 3 3 19 11 11 20 12 12 21 11 11 22 12 12 23 13 13 14 15 15 24 16 16 25 17 17 24 18 18 25 20 20 22 21 21 23 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 14 6 7 26 7 26 26 8 27 28 27 28 28 9 29 30 29 30 30 4 10 10 5 11 11 6 12 12 13 31 31 15 17 17 16 18 18 19 32 32 19 33 33 20 34 34 21 35 35 22 36 36 23 37 37 14 38 38 24 39 39 25 40 40 24 41 41 25 42 42 22 43 43 23 44 44 118.2245 110.8759 110.2712 108.4179 110.2612 108.4198 108.5228 112.064 109.5787 110.1568 110.5478 108.5235 105.7748 112.066 109.5762 110.157 110.5476 108.5257 105.7729 117.4936 122.1126 120.3939 122.1569 120.9138 116.9293 122.1514 120.9092 116.9394 118.8784 120.1601 120.9615 122.5347 117.7696 119.6913 122.5448 117.7633 119.6876 119.4834 120.1746 120.342 122.8498 115.8294 121.3208 119.9964 120.6191 119.3835 119.998 120.6215 119.3795 120.2045 119.2554 120.5391 120.2072 119.2518 120.54 118.4514 120.9249 120.6237 120.1386 119.9156 119.9458 120.139 119.9152 119.9457 119.9128 119.9461 120.1407 119.9121 119.9466 120.1408 120.0526 119.9436 120.0036 120.0521 119.9439 120.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 7 7 6 6 6 7 7 7 26 26 26 5 5 5 7 7 7 26 26 26 5 5 6 6 26 26 4 4 27 27 28 28 4 4 29 29 30 30 3 3 4 4 1 1 5 5 2 2 6 6 7 7 31 31 8 8 17 17 8 8 15 15 9 9 18 18 9 9 16 16 10 10 32 32 3 3 33 33 11 11 34 34 12 12 35 35 11 11 36 36 12 12 37 37 15 15 39 39 16 16 40 40 17 17 41 41 18 18 42 42 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 7 7 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 4 10 19 33 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 3 10 3 10 3 10 1 11 1 11 1 11 2 12 2 12 2 12 13 31 13 31 15 17 15 17 16 18 16 18 19 32 19 32 20 34 20 34 22 36 22 36 21 35 21 35 23 37 23 37 14 38 14 38 13 38 13 38 24 39 24 39 25 40 25 40 24 41 24 41 25 42 25 42 22 43 22 43 23 44 23 44 20 43 20 43 21 44 21 44 179.9981 0.0047 -0.0012 179.9981 -162.8368 74.0616 -41.9096 74.7541 -48.3475 -164.3187 -43.9268 -167.0284 77.0004 162.8059 -74.0931 41.8746 -74.7792 48.3218 164.2894 43.8971 166.9981 -77.0343 61.3209 -118.6856 -61.4491 118.5445 179.9376 -0.0688 17.6975 -162.3162 140.2505 -39.7633 -104.169 75.8172 -17.6172 162.4013 -140.1682 39.8503 104.2523 -75.7292 -0.0047 179.9919 -179.998 -0.0014 155.1532 -24.0855 -24.8332 155.9281 -155.3536 23.8896 24.6281 -156.1286 0.0012 -179.9992 -179.9953 0.0043 -179.6039 0.0225 -0.3793 179.2472 179.9735 0.3323 0.7122 -178.9289 179.6077 -0.0209 0.3785 -179.2501 -179.9743 -0.3316 -0.7086 178.934 0.002 -179.9992 -179.9976 0.0012 -0.002 179.9991 179.9987 -0.0002 -0.1615 179.8682 -179.7926 0.237 0.1595 -179.8702 179.7927 -0.237 -0.5021 179.7286 179.1343 -0.6349 0.4986 -179.7306 -179.1394 0.6314 0.374 -179.7557 -179.6557 0.2146 -0.3719 179.7567 179.6578 -0.2136 -0.0416 -179.9119 179.7272 -0.1431 0.0424 179.9137 -179.728 0.1433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 264 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= 17766 NPrTT= 91533 LenC2= 14611 LenP2D= 45242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 9.27D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00236 0.00468 0.00473 0.00546 0.00572 0.00791 0.01342 0.01658 0.01661 0.02019 0.02032 0.02041 0.02055 0.02065 0.02075 0.02078 0.02089 0.02092 0.02096 0.02099 0.02102 0.02104 0.02104 0.02109 0.02110 0.02111 0.02113 0.02114 0.02120 0.02125 0.02126 0.02182 0.03209 0.03291 0.03915 0.04133 0.04208 0.05073 0.05218 0.05295 0.05658 0.09487 0.09586 0.12545 0.13059 0.15745 0.15990 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16005 0.16006 0.16032 0.16329 0.18158 0.21949 0.21977 0.21998 0.22000 0.22000 0.22004 0.22338 0.22449 0.22672 0.23476 0.23718 0.24478 0.24915 0.24997 0.25000 0.25014 0.25541 0.26563 0.28511 0.29470 0.29996 0.30829 0.30885 0.31103 0.32110 0.32273 0.32584 0.32719 0.32728 0.33498 0.34184 0.34379 0.34392 0.34747 0.34825 0.34858 0.34876 0.34915 0.34933 0.34947 0.34964 0.35059 0.35112 0.35335 0.41168 0.41540 0.41551 0.41739 0.41843 0.43843 0.44662 0.45243 0.45340 0.45567 0.45714 0.45803 0.45876 0.45905 0.46077 0.48684 0.51099 0.52423 0.76911 0.98554 RFO step: Lambda=-7.78102668D-08. 1 2 0.00046543 0.00000010 0.00000011 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 2.39377 2.39376 2.59058 2.57743 2.92458 2.92458 2.89052 2.08464 2.89561 2.09397 2.09892 2.89559 2.09400 2.09890 2.67362 2.84412 2.84411 2.66737 2.06465 2.68571 2.68681 2.68571 2.68681 2.67300 2.06989 2.67001 2.07233 2.66710 2.06878 2.66709 2.06879 2.66128 2.06956 2.66128 2.06956 2.06878 2.67293 2.07023 2.67294 2.07023 2.67676 2.07019 2.67676 2.07019 2.07086 2.07087 2.06554 1.92098 1.92040 1.90809 1.92062 1.90803 1.88529 1.97810 1.90031 1.92688 1.91793 1.87713 1.85984 1.97806 1.90040 1.92677 1.91777 1.87733 1.85986 2.01770 2.13097 2.13451 2.11132 2.10052 2.07120 2.11134 2.10053 2.07117 2.07799 2.08502 2.12017 2.13959 2.06546 2.07812 2.13958 2.06546 2.07814 2.07900 2.10042 2.10376 2.14894 2.02436 2.10989 2.10094 2.10023 2.08201 2.10093 2.10023 2.08202 2.10409 2.05881 2.12029 2.10408 2.05881 2.12029 2.06393 2.11912 2.10014 2.09614 2.09331 2.09374 2.09613 2.09332 2.09373 2.09443 2.09476 2.09400 2.09442 2.09477 2.09400 2.09265 2.09462 2.09591 2.09266 2.09462 2.09591 -3.14145 0.00001 0.00002 -3.14158 -2.88796 1.25504 -0.78096 1.27579 -0.86440 -2.90039 -0.79198 -2.93216 1.31503 2.88879 -1.25437 0.78164 -1.27509 0.86493 2.90094 0.79277 2.93279 -1.31438 1.06004 -2.08141 -1.05961 2.08212 -3.14140 0.00033 0.12585 -3.03399 2.25624 -0.90360 -2.00906 1.11429 -0.12433 3.03553 -2.25470 0.90516 2.01055 -1.11277 -0.00003 3.14157 3.14142 -0.00017 3.13351 -0.00395 0.01005 -3.12741 -3.13321 0.00409 -0.00977 3.12752 0.00002 -3.14158 -3.14158 0.00001 -3.13681 0.00751 0.00062 -3.13824 3.13809 -0.00430 0.00048 3.14127 3.13649 -0.00777 -0.00077 3.13816 -3.13779 0.00450 -0.00035 -3.14124 0.00000 -3.14159 -3.14158 0.00002 -0.00003 3.14156 3.14158 -0.00002 -0.00127 -3.14056 3.13762 -0.00167 0.00134 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-0.00009 -0.00003 -0.00007 0.00000 0.00007 0.00013 0.00011 0.00017 -0.00006 -0.00012 -0.00011 -0.00017 2.39400 2.39399 2.59062 2.57746 2.92448 2.92448 2.89055 2.08470 2.89563 2.09397 2.09889 2.89561 2.09401 2.09886 2.67357 2.84391 2.84390 2.66735 2.06465 2.68574 2.68678 2.68574 2.68678 2.67300 2.06988 2.67000 2.07233 2.66706 2.06877 2.66706 2.06877 2.66127 2.06956 2.66126 2.06956 2.06877 2.67293 2.07022 2.67294 2.07022 2.67675 2.07018 2.67674 2.07018 2.07086 2.07086 2.06552 1.92092 1.92041 1.90808 1.92064 1.90803 1.88533 1.97803 1.90034 1.92678 1.91790 1.87718 1.85996 1.97801 1.90042 1.92668 1.91774 1.87737 1.85998 2.01767 2.13100 2.13452 2.11124 2.10046 2.07134 2.11126 2.10047 2.07132 2.07798 2.08502 2.12018 2.13948 2.06554 2.07816 2.13946 2.06554 2.07818 2.07901 2.10042 2.10375 2.14893 2.02437 2.10989 2.10092 2.10019 2.08206 2.10091 2.10019 2.08208 2.10405 2.05875 2.12038 2.10405 2.05875 2.12038 2.06393 2.11911 2.10014 2.09612 2.09336 2.09371 2.09611 2.09336 2.09371 2.09443 2.09476 2.09399 2.09443 2.09477 2.09399 2.09268 2.09459 2.09592 2.09269 2.09459 2.09591 -3.14144 -0.00001 0.00003 -3.14159 -2.88839 1.25467 -0.78143 1.27537 -0.86476 -2.90087 -0.79245 -2.93257 1.31450 2.88904 -1.25418 0.78193 -1.27486 0.86511 2.90123 0.79307 2.93304 -1.31403 1.06008 -2.08135 -1.05952 2.08223 -3.14135 0.00040 0.12596 -3.03396 2.25633 -0.90359 -2.00881 1.11446 -0.12434 3.03551 -2.25468 0.90517 2.01041 -1.11292 -0.00002 3.14158 3.14140 -0.00018 3.13320 -0.00407 0.00981 -3.12745 -3.13302 0.00407 -0.00957 3.12752 0.00002 -3.14159 -3.14158 0.00000 -3.13658 0.00782 0.00065 -3.13813 3.13802 -0.00443 0.00060 3.14133 3.13627 -0.00807 -0.00079 3.13806 -3.13773 0.00463 -0.00048 -3.14130 0.00000 -3.14159 -3.14158 0.00002 -0.00003 3.14156 -3.14159 0.00000 -0.00141 -3.14067 3.13741 -0.00186 0.00147 3.14074 -3.13740 0.00186 -0.00110 3.14011 3.14139 -0.00060 0.00106 -3.14015 -3.14133 0.00065 0.00091 -3.13988 3.14017 -0.00061 -0.00089 3.13990 -3.14015 0.00064 0.00034 3.14112 -3.14086 -0.00008 -0.00037 -3.14116 3.14083 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000015 0.002014 0.000465 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.561917e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 8 9 7 14 5 6 7 26 8 27 28 9 29 30 10 11 12 13 31 15 17 16 18 19 32 19 33 20 34 21 35 22 36 23 37 38 24 39 25 40 24 41 25 42 43 44 1.2667 1.2667 1.3709 1.3639 1.5476 1.5476 1.5296 1.1031 1.5323 1.1081 1.1107 1.5323 1.1081 1.1107 1.4148 1.505 1.505 1.4115 1.0926 1.4212 1.4218 1.4212 1.4218 1.4145 1.0953 1.4129 1.0966 1.4114 1.0948 1.4114 1.0948 1.4083 1.0952 1.4083 1.0952 1.0948 1.4145 1.0955 1.4145 1.0955 1.4165 1.0955 1.4165 1.0955 1.0959 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 5 6 6 7 4 4 4 8 8 27 4 4 4 9 9 29 3 3 4 1 1 5 2 2 6 7 7 13 8 8 15 9 9 16 10 10 19 3 3 19 11 11 20 12 12 21 11 11 22 12 12 23 13 13 14 15 15 24 16 16 25 17 17 24 18 18 25 20 20 22 21 21 23 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 14 6 7 26 7 26 26 8 27 28 27 28 28 9 29 30 29 30 30 4 10 10 5 11 11 6 12 12 13 31 31 15 17 17 16 18 18 19 32 32 19 33 33 20 34 34 21 35 35 22 36 36 23 37 37 14 38 38 24 39 39 25 40 40 24 41 41 25 42 42 22 43 43 23 44 44 118.3469 110.0642 110.0307 109.3256 110.0433 109.3218 108.0192 113.3367 108.8797 110.4023 109.8891 107.5516 106.5608 113.3345 108.8849 110.3959 109.8801 107.5628 106.5621 115.6059 122.0957 122.2984 120.9699 120.351 118.6708 120.9708 120.3515 118.6694 119.0601 119.4631 121.4768 122.5895 118.3423 119.0678 122.5886 118.3423 119.0686 119.1179 120.3454 120.5367 123.1252 115.9873 120.8875 120.375 120.3345 119.2903 120.3744 120.3342 119.2912 120.5555 117.961 121.4835 120.5552 117.961 121.4838 118.2543 121.4167 120.329 120.0997 119.9378 119.9623 120.0996 119.9382 119.9621 120.0018 120.0209 119.9773 120.0016 120.0212 119.9772 119.9001 120.0129 120.087 119.9006 120.0129 120.0866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 7 7 6 6 6 7 7 7 26 26 26 5 5 5 7 7 7 26 26 26 5 5 6 6 26 26 4 4 27 27 28 28 4 4 29 29 30 30 3 3 4 4 1 1 5 5 2 2 6 6 7 7 31 31 8 8 17 17 8 8 15 15 9 9 18 18 9 9 16 16 10 10 32 32 3 3 33 33 11 11 34 34 12 12 35 35 11 11 36 36 12 12 37 37 15 15 39 39 16 16 40 40 17 17 41 41 18 18 42 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 7 7 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 4 10 19 33 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 3 10 3 10 3 10 1 11 1 11 1 11 2 12 2 12 2 12 13 31 13 31 15 17 15 17 16 18 16 18 19 32 19 32 20 34 20 34 22 36 22 36 21 35 21 35 23 37 23 37 14 38 14 38 13 38 13 38 24 39 24 39 25 40 25 40 24 41 24 41 25 42 25 42 22 43 22 43 23 44 23 44 20 43 20 43 21 44 21 -179.9916 0.0005 0.0011 -179.9995 -165.468 71.9084 -44.7455 73.0974 -49.5262 -166.18 -45.3771 -168.0007 75.3455 165.5156 -71.87 44.7847 -73.0573 49.5571 166.2118 45.4224 168.0368 -75.3085 60.736 -119.2561 -60.7111 119.2968 -179.9889 0.019 7.2105 -173.835 129.2733 -51.7722 -115.1106 63.8439 -7.1237 173.9232 -129.185 51.8619 115.1959 -63.7572 -0.0017 179.9988 179.9899 -0.0096 179.5368 -0.2264 0.5757 -179.1875 -179.5195 0.2341 -0.5598 179.1938 0.0012 -179.9993 -179.9992 0.0003 -179.7262 0.4304 0.0354 -179.8081 179.7991 -0.2466 0.0274 179.9816 179.7079 -0.4449 -0.044 179.8032 -179.7823 0.2577 -0.0199 -179.9798 0.0002 -179.9996 -179.9993 0.0009 -0.0015 179.9984 -180.0008 -0.001 -0.0726 -179.9408 179.7725 -0.0958 0.0768 179.9449 -179.7719 0.0961 -0.0528 179.9274 179.9945 -0.0252 0.0507 -179.9297 -179.9907 0.0288 0.047 -179.9033 179.9152 -0.0351 -0.0457 179.9045 -179.9137 0.0365 0.0156 179.9658 -179.9647 -0.0145 -0.0179 -179.9681 179.9626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.2408999999998 AuxInfo=1/0/N:24,25,20,22,21,23,13,19,15,17,16,18,10,14,5,6,11,12,4,7,8,9,3,1,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(21,22)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,20.3,21.3,22.3,23.2,24.1,25.1/rA:44O1O1N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s1s5;s2s6;s7;s8;s9;s10;s3;s11;s12;s11;s12;s13s14;s15;s16;s17;s18;s20s22;s21s23;s4;s5;s5;s6;s6;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.843801 0.000000 4.250757 4.251774 0.000000 2.792912 2.792626 2.468057 0.000000 2.391965 4.243483 3.013704 1.540122 0.000000 4.243741 2.391909 3.014645 1.540122 2.536619 0.000000 3.274437 3.273877 1.363274 1.522128 2.512618 2.512466 0.000000 1.212993 5.066294 3.820146 2.533564 1.514709 3.868613 3.147411 0.000000 5.066489 1.213013 3.822098 2.533583 3.868537 1.514698 3.147528 4.995447 0.000000 3.438149 3.435357 2.425613 2.543594 3.593284 3.592086 1.408439 3.765215 3.763314 0.000000 2.362744 6.532216 4.696377 3.890493 2.567837 5.100634 4.347966 1.498043 6.363453 4.996787 0.000000 6.532476 2.362698 4.699919 3.890801 5.100747 2.567956 4.348906 6.363585 1.498031 4.995383 7.657024 0.000000 4.535649 4.533325 2.808083 3.816430 4.737615 4.736633 2.414765 4.833044 4.831628 1.395863 5.861500 5.860763 0.000000 5.136906 5.137550 1.358349 3.717900 4.270768 4.271340 2.335630 4.834842 4.836423 2.754382 5.573675 5.577098 2.407606 0.000000 3.602368 7.199421 5.227767 4.512729 2.992431 5.413183 5.121610 2.543083 6.821905 6.017389 1.401650 7.961543 6.887075 6.178115 0.000000 7.199351 3.602931 5.229126 4.512393 5.412653 2.992045 5.121127 6.821554 2.543198 6.015054 7.960961 1.401654 6.884906 6.179099 8.020990 0.000000 2.822912 7.461907 5.480223 4.928667 3.806166 6.282783 5.115639 2.485118 7.441957 5.463267 1.404138 8.797644 6.127713 6.113670 2.426096 9.213700 0.000000 7.462632 2.822075 5.486728 4.929803 6.283698 3.806837 5.118524 7.442745 2.485044 5.463361 8.798411 1.404160 6.129189 6.120814 9.215099 2.426073 9.851565 0.000000 5.294761 5.294022 2.425550 4.286411 5.023947 5.023711 2.764494 5.301763 5.301904 2.413801 6.127037 6.128517 1.398656 1.403526 6.966818 6.966158 6.437635 6.442476 0.000000 4.763086 8.591789 6.358068 5.884245 4.373252 6.775142 6.377451 3.815942 8.203303 7.222344 2.424055 9.311599 7.969196 7.169810 1.397458 9.306903 2.795838 10.574573 7.952344 0.000000 8.591850 4.763446 6.360637 5.884228 6.774927 4.373133 6.377663 8.203177 3.816025 7.220424 9.311273 2.424079 7.967627 7.172240 9.307243 1.397458 10.573353 2.795810 7.952792 10.555895 0.000000 4.207493 8.812810 6.564369 6.208563 4.965551 7.487251 6.371177 3.779357 8.724991 6.766698 2.428436 10.034525 7.321188 7.110852 2.801333 10.350858 1.397094 11.132184 7.490125 2.423536 11.685518 0.000000 8.813546 4.206843 6.571235 6.209706 7.488226 4.966208 6.374112 8.725832 3.779318 6.766811 10.035375 2.428480 7.322770 7.118620 10.352433 2.801332 11.132195 1.397085 7.495397 11.686919 2.423530 12.381158 0.000000 5.005952 9.313081 6.948460 6.611268 5.193400 7.698671 6.916549 4.297966 9.059712 7.546023 2.800836 10.263629 8.159386 7.587641 2.423834 10.392258 2.419838 11.458929 8.185034 1.399393 11.677421 1.398324 12.634051 0.000000 9.313522 5.005822 6.953558 6.611915 7.699154 5.193735 6.918288 9.060146 4.297996 7.545179 10.263987 2.800883 8.159491 7.593193 10.393360 2.423839 11.458381 2.419824 8.188176 11.678272 1.399392 12.633411 1.398325 12.733531 0.000000 2.446628 2.446325 3.390336 1.128316 2.177874 2.177900 2.163601 2.651622 2.651486 2.597213 4.140137 4.139989 3.990001 4.498515 4.945524 4.945367 5.041603 5.041559 4.779304 6.318929 6.318790 6.395148 6.395099 6.939103 6.939018 0.000000 3.208530 4.896268 2.619878 2.181766 1.113162 2.898813 2.665381 2.171886 4.338926 3.913457 2.721469 5.388608 4.828315 3.816018 2.844877 5.544496 3.941344 6.586296 4.797874 4.101687 6.829109 4.924380 7.697061 4.988835 7.801807 3.096037 0.000000 3.000360 4.480974 3.936327 2.186063 1.108968 2.651609 3.462004 2.142768 4.001786 4.552519 2.946311 5.117414 5.764852 5.249448 2.999999 5.228693 4.300313 6.404534 6.067332 4.366206 6.572580 5.344332 7.541295 5.370575 7.612994 2.630799 1.772042 0.000000 4.896560 3.208185 2.620829 2.181731 2.899050 1.113158 2.664947 4.339021 2.171871 3.911883 5.388310 2.722145 4.826837 3.816405 5.545476 2.844267 6.584529 3.943308 4.797203 6.829507 4.101806 7.695169 4.926432 7.800859 4.990133 3.095986 2.824499 3.098624 0.000000 4.481209 3.000846 3.936717 2.186067 2.651382 1.108970 3.461836 4.001923 2.142788 4.551742 5.117598 2.945774 5.764141 5.249630 5.228957 2.999536 6.404529 4.299677 6.067039 6.572754 4.365633 7.541241 5.343626 7.613015 5.369897 2.631075 3.097832 2.286751 1.772019 0.000000 3.178022 3.173288 3.404345 2.751548 3.841623 3.839761 2.171932 3.811740 3.808229 1.090796 5.149721 5.146235 2.169081 3.844761 6.270185 6.266582 5.558071 5.554933 3.410747 7.504712 7.501109 6.920996 6.917834 7.785407 7.781988 2.330178 4.423748 4.679809 4.421631 4.678639 0.000000 5.077582 5.074347 3.898023 4.700537 5.645549 5.644199 3.408510 5.567760 5.565511 2.160055 6.585773 6.583853 1.089941 3.403320 7.712011 7.708939 6.686362 6.686132 2.164347 8.758382 8.755647 7.868984 7.868763 8.827163 8.825703 4.677181 5.825873 6.660097 5.823995 6.659146 2.504890 0.000000 6.016144 6.017567 2.083754 4.551788 4.924996 4.926048 3.307038 5.566035 5.568482 3.849184 6.115637 6.120467 3.414098 1.095534 6.538296 6.540475 6.660347 6.669482 2.183729 7.407855 7.411909 7.511503 7.521740 7.853208 7.861038 5.439539 4.261830 5.836885 4.262911 5.837363 4.939121 4.330142 0.000000 3.932847 6.797615 5.058250 4.201783 2.676778 4.823231 5.003586 2.781164 6.279878 6.074799 2.169291 7.300559 7.034108 6.144932 1.089112 7.216957 3.418343 8.614494 7.073620 2.152345 8.462795 3.890369 9.680601 3.406256 9.613214 4.736366 2.474177 2.384980 4.904024 4.494311 6.355979 7.936793 6.468308 0.000000 6.797206 3.933916 5.056779 4.200687 4.821862 2.675765 5.001503 6.278948 2.781407 6.071600 7.299266 2.169322 7.030575 6.142847 7.216106 1.089115 8.612459 3.418353 7.070593 8.461544 2.152305 9.678303 3.890371 9.611261 3.406235 4.736237 4.901360 4.493889 2.471650 2.384838 6.352449 7.932792 6.466770 6.344874 0.000000 2.528352 7.258094 5.496759 4.941054 4.105228 6.410455 4.970617 2.662649 7.404651 5.033124 2.160799 8.823082 5.625931 6.014740 3.413073 9.396784 1.093772 9.765019 6.100116 3.889492 10.770643 2.168213 11.092241 3.415164 11.548236 4.886632 4.386640 4.734844 6.799518 6.653792 5.012909 6.037371 6.675554 4.318053 8.903476 0.000000 7.259035 2.526775 5.504508 4.942567 6.411717 4.106088 4.974547 7.405735 2.662473 5.034258 8.824205 2.160794 5.628942 6.023589 9.398480 3.413054 9.765466 1.093790 6.106881 10.772230 3.889483 11.092731 2.168229 11.549252 3.415176 4.886585 6.801968 6.653806 4.388982 4.734211 5.010118 6.038485 6.686349 8.905668 4.318073 9.558239 0.000000 6.253199 6.252493 3.400578 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7.258060 6.038213 8.546849 7.568851 4.687285 9.768929 7.869664 3.449566 11.112757 8.503809 8.516922 3.923872 11.408891 2.174202 12.262185 8.819981 3.443032 12.770081 1.095497 13.535596 2.181106 13.771851 7.259553 6.217563 6.242496 8.850744 8.513975 7.852593 8.962327 8.982562 5.018557 10.683668 2.528380 12.205643 9.492340 4.348283 13.127710 0.000000 9.791136 4.883510 7.916905 7.258087 8.546818 6.038184 7.569385 9.768733 4.687280 7.871164 11.112813 3.449563 8.505935 8.517826 11.409352 3.923881 12.262083 2.174203 8.821802 12.770712 3.443038 13.535708 1.095497 13.772306 2.181103 7.259479 8.851000 8.513764 6.217904 6.242052 7.854238 8.965041 8.983190 10.684307 5.018569 12.205257 2.528387 9.494534 13.128587 4.348283 14.424989 0.000000 6.150586 10.565728 8.301983 7.825874 6.350458 8.821541 8.270296 5.439495 10.240184 8.941811 3.935229 11.394394 9.607660 8.985874 3.440902 11.377011 3.439249 12.690716 9.632906 2.179959 12.637338 2.182581 13.829852 1.095854 13.808255 8.103064 6.224085 6.325132 8.910284 8.623007 9.131249 10.278113 9.211362 4.337904 10.486483 4.358540 12.849065 10.315957 2.509732 12.787182 2.513222 14.816489 0.000000 10.564906 6.150575 8.303966 7.825961 8.821288 6.350400 8.271870 10.239674 5.439476 8.944365 11.394037 3.935215 9.611527 8.989209 11.377062 3.440903 12.690138 3.439241 9.637152 12.637499 2.179964 13.829428 2.182575 13.808173 1.095855 8.102577 8.910983 8.621761 6.224967 6.324008 9.133363 10.282504 9.214852 10.486788 4.337919 12.848228 4.358535 10.320994 12.787613 2.509733 14.815921 2.513212 14.780162 0.000000 0.3658279 0.1004580 0.0881378 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= 271 272 272 272 273 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 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= 17766 NPrTT= 91533 LenC2= 14469 LenP2D= 44683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 9.72D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 271 271 271 272 272 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1053.13847283537 -1053.16326931407 -0.024796478703 -1053.40015174396 -0.236882429890 -1053.46394806373 -0.063796319771 -1053.52652694927 -0.062578885538 -1053.52881168916 -0.002284739890 -1053.52907920681 -0.000267517647 -1053.52912881891 -0.000049612099 -1053.52913542926 -0.000006610355 -1053.52887666439 0.000258764874 -1053.52888549730 -0.000008832915 -1053.52888273215 0.000002765152 -1053.52888599836 -0.000003266212 -1053.52888609289 -0.000000094522 -1053.52888609407 -0.000000001182 -1053.52888609422 -0.000000000155 -1053.52888609428 -0.000000000058 -1053.52888609 17 1.049294138712e+03 -6.361373144607e+03 2.304411977430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270926 IEndB= 270926 NGot= 402653184 MDV= 402482131 LenX= 402482131 LenY= 402398746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.94004709e-03 -6.04956372e-01 -1.27331810e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005130112 0.050339766 0.057145883 0.005038225 0.050389551 0.057094021 0.000025605 -0.006878506 -0.002021114 0.000051442 -0.003404330 0.013805628 -0.008242832 -0.003940882 -0.010653744 0.008212099 -0.003898531 -0.010670512 0.000021559 -0.001259590 0.007523371 0.009098828 -0.044886590 -0.050436609 -0.009003922 -0.044961021 -0.050357810 0.000018783 -0.003063748 0.007249199 -0.006367404 0.005073895 0.004821850 0.006332009 0.005125021 0.004790516 -0.000037645 0.010545532 0.005161395 0.000008441 -0.003614668 -0.005638680 -0.005461984 -0.006335884 -0.004445599 0.005499234 -0.006295413 -0.004483271 0.003268109 0.008995492 0.005844184 -0.003310391 0.008970061 0.005874377 -0.000019762 0.003395244 -0.007564980 0.000573786 -0.009088721 -0.004410500 -0.000523945 -0.009079788 -0.004432015 0.005680608 0.007909843 0.003066555 -0.005724540 0.007857741 0.003121611 0.009993495 -0.003969896 -0.004441662 -0.009986499 -0.004050738 -0.004396641 -0.000027677 -0.001748142 -0.014344871 0.000058522 0.000642988 0.003974686 0.000248932 -0.000867709 0.001759498 -0.000045403 0.000633757 0.003964436 -0.000235684 -0.000872483 0.001751688 0.000010304 -0.001466677 0.001388308 -0.000012444 0.003472951 0.001634603 -0.000002855 0.000461506 -0.000722934 -0.003459676 -0.002111831 -0.000737236 0.003465558 -0.002076930 -0.000757409 -0.001658852 0.000409989 0.000602844 0.001661507 0.000410263 0.000586575 -0.000020656 0.004436567 -0.004075093 0.000751024 -0.004148852 -0.002075145 -0.000728882 -0.004147559 -0.002082483 0.003556133 0.002718915 0.000341119 -0.003575409 0.002688466 0.000368367 0.003825189 -0.001140497 -0.001570811 -0.003822818 -0.001168563 -0.001551595 0.057145883 0.013402182 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1053.54499319176 -1053.54501698747 -0.000023795717 -1053.54501728900 -0.000000301523 -1053.54501830647 -0.000001017470 -1053.54510756813 -0.000089261664 -1053.54511303144 -0.000005463308 -1053.54510774721 0.000005284232 -1053.54511497711 -0.000007229900 -1053.54511516144 -0.000000184333 -1053.54511516251 -0.000000001070 -1053.54511516264 -0.000000000135 -1053.54511516261 0.000000000032 -1053.54511516266 -0.000000000044 -1053.54511516 13 1.048180182197e+03 -6.310056362490e+03 2.279545329471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270926 IEndB= 270926 NGot= 402653184 MDV= 402482131 LenX= 402482131 LenY= 402398746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.752213 -18.752207 -13.991153 -9.987653 -9.987643 -9.935407 -9.930201 -9.922955 -9.922950 -9.921456 -9.921453 -9.921225 -9.921223 -9.918790 -9.918789 -9.916833 -9.916830 -9.914998 -9.913984 -9.913980 -9.909320 -9.906982 -9.905134 -9.905126 -9.902910 -0.947439 -0.947003 -0.858734 -0.787722 -0.787700 -0.744518 -0.720770 -0.704648 -0.699842 -0.686224 -0.686050 -0.675900 -0.657389 -0.600594 -0.570651 -0.566660 -0.563258 -0.554283 -0.552291 -0.524957 -0.497361 -0.492427 -0.468499 -0.459058 -0.455871 -0.434366 -0.425107 -0.415109 -0.414851 -0.411227 -0.409302 -0.403710 -0.395787 -0.395391 -0.391404 -0.383772 -0.383708 -0.369851 -0.357124 -0.354701 -0.351353 -0.349264 -0.334266 -0.332221 -0.329870 -0.321668 -0.315044 -0.311858 -0.311174 -0.306896 -0.305335 -0.297351 -0.291341 -0.248852 -0.239455 -0.238979 -0.236180 -0.235538 -0.225834 -0.206158 -0.198471 -0.197887 -0.096125 -0.093776 -0.053295 -0.048080 -0.047980 -0.039087 -0.009580 -0.006248 0.081535 0.081705 0.088224 0.089957 0.100293 0.101850 0.112283 0.117183 0.119532 0.122097 0.123717 0.129340 0.130958 0.132002 0.136131 0.138781 0.148576 0.151892 0.157294 0.157621 0.162341 0.170111 0.183776 0.188566 0.198020 0.198790 0.200656 0.205726 0.214197 0.214581 0.216382 0.223985 0.227922 0.246663 0.247102 0.254394 0.258030 0.259748 0.263899 0.265201 0.275604 0.276835 0.278379 0.279318 0.294570 0.298395 0.311880 0.314010 0.318273 0.320418 0.324115 0.325111 0.329745 0.334673 0.341181 0.342668 0.349839 0.354553 0.356651 0.358610 0.361299 0.365648 0.370837 0.371189 0.376031 0.378681 0.388966 0.392433 0.393771 0.395116 0.398315 0.399757 0.403996 0.407419 0.414248 0.414646 0.418265 0.419772 0.423898 0.425467 0.428137 0.452485 0.458691 0.460448 0.475771 0.482081 0.484526 0.492212 0.505063 0.512400 0.518715 0.522916 0.544030 0.547106 0.566900 0.570328 0.578958 0.582555 0.590921 0.594014 0.595632 0.604084 0.609643 0.616123 0.619478 0.630774 0.651618 0.652829 0.660436 0.671962 0.681261 0.699023 0.711436 0.719791 0.728755 0.729129 0.771276 0.805704 0.819260 0.823992 0.833339 0.836899 0.868750 0.891908 0.894608 0.896589 0.901282 0.913083 0.918254 0.922086 0.933648 0.945655 0.951517 0.955327 0.970097 0.979317 0.993846 0.998804 1.033630 1.040207 1.045649 1.061562 1.069879 1.091342 1.099793 1.111387 1.129497 1.130190 1.154104 1.169039 1.174922 1.193314 1.209126 1.225823 1.252777 1.292465 1.293690 1.306388 1.331718 1.387275 1.414791 1.457302 1.477781 1.488857 1.515276 1.548651 1.687131 1.723501 22.282635 22.355748 22.379163 22.496323 22.501620 22.509886 22.544360 22.544409 22.561380 22.588995 22.592510 22.616415 22.647612 22.654230 22.672012 22.682313 22.689869 22.693073 22.733423 22.753755 22.769437 22.770075 31.573838 41.553916 41.557261 29.116862 29.116873 22.045583 15.955411 15.955820 15.954796 15.955702 15.953171 15.953486 15.955957 15.956108 15.954328 15.954497 15.955446 15.955556 15.955576 15.955711 15.955843 15.954366 15.954451 15.955477 15.956440 15.954379 15.954975 15.953964 2.609495 2.620672 1.817909 1.511328 1.509037 1.462075 1.712008 1.621758 1.628474 1.615865 1.620113 1.644106 1.556529 1.582835 1.556158 1.551393 1.546269 1.490331 1.491967 1.525358 1.282244 1.344672 1.193977 1.028063 1.422689 1.318715 1.248021 1.390463 1.375990 1.421089 1.475816 1.312793 1.126506 1.291734 1.349437 1.196227 1.191356 1.766840 1.488789 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73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13253 0.85915 0.97471 0.87487 1.34745 1.01591 1.00226 0.45076 0.26974 0.29448 1.13253 0.85915 0.97471 0.87487 1.34696 1.01630 1.00235 0.45066 0.26941 0.29486 1.15972 0.83031 0.88185 0.75476 0.83557 1.12155 0.97528 0.29889 0.25224 -0.04096 1.17426 0.81394 0.71929 0.63620 0.84452 0.85755 0.93795 0.01471 -0.00365 0.14756 1.17424 0.81406 0.71900 0.71136 0.86049 0.89685 0.92923 0.11384 0.18747 0.20800 1.17424 0.81406 0.71900 0.71133 0.86061 0.89683 0.92914 0.11410 0.18739 0.20789 1.17445 0.81388 0.76746 0.38115 0.75067 0.93275 0.86017 0.23017 -0.03816 -0.09032 1.17465 0.81370 0.79081 0.37029 0.93520 0.77248 0.74219 0.03416 0.09937 0.12690 1.17465 0.81370 0.79081 0.37027 0.93483 0.77307 0.74199 0.03454 0.09871 0.12714 1.17439 0.81401 0.75836 0.53299 0.74564 0.91082 0.95656 0.21078 0.01060 0.19874 1.17438 0.81384 0.75336 0.47623 0.90568 0.85758 0.83847 -0.10092 -0.03817 0.02850 1.17438 0.81384 0.75336 0.47627 0.90555 0.85787 0.83832 -0.10063 -0.03906 0.02912 1.17444 0.81414 0.75974 0.51288 0.73139 0.94361 0.92126 0.24143 0.12654 -0.03167 1.17443 0.81417 0.76847 0.49360 0.75373 0.88393 0.94348 0.22529 0.15359 0.16837 1.17439 0.81398 0.75354 0.57239 0.93993 0.84658 0.82121 0.09645 0.14375 0.17616 1.17439 0.81398 0.75354 0.57241 0.93968 0.84703 0.82102 0.09716 0.14224 0.17698 1.17441 0.81400 0.75565 0.56013 0.91285 0.86402 0.82528 0.03446 0.20361 0.20768 1.17441 0.81400 0.75565 0.56013 0.91252 0.86480 0.82482 0.03474 0.20340 0.20760 1.17440 0.81418 0.75556 0.51277 0.76027 0.92926 0.92226 0.25038 0.07840 -0.01126 1.17441 0.81410 0.75350 0.53391 0.91045 0.86318 0.83337 -0.03086 0.19510 0.20382 1.17441 0.81410 0.75350 0.53391 0.91019 0.86376 0.83304 -0.03064 0.19502 0.20367 1.17441 0.81413 0.75489 0.53318 0.93514 0.84730 0.82347 0.10293 0.09660 0.14968 1.17441 0.81413 0.75489 0.53318 0.93494 0.84770 0.82328 0.10365 0.09494 0.15063 1.17445 0.81413 0.75936 0.53111 0.93547 0.84385 0.81284 0.11975 0.10396 0.12993 1.17445 0.81413 0.75935 0.53111 0.93510 0.84456 0.81249 0.11957 0.10405 0.13002 0.51018 0.21701 0.50415 0.22681 0.50725 0.25824 0.50413 0.22679 0.50727 0.25826 0.51265 0.23307 0.51521 0.24911 0.51736 0.24961 0.51826 0.23409 0.51826 0.23404 0.50976 0.21254 0.50976 0.21255 0.51394 0.25915 0.51565 0.25447 0.51565 0.25447 0.51537 0.25171 0.51537 0.25170 0.51541 0.25169 0.51540 0.25170 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 N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.221844 -0.221793 -0.069226 -0.142352 -0.614547 -0.614577 0.217798 0.140238 0.140282 -0.312884 0.291063 0.290997 -0.193740 -0.379050 -0.338398 -0.338428 -0.352095 -0.352076 -0.186214 -0.250978 -0.250972 -0.231737 -0.231752 -0.224829 -0.224825 0.272805 0.269038 0.234500 0.269078 0.234478 0.254285 0.235679 0.233025 0.247651 0.247701 0.277703 0.277698 0.226903 0.229881 0.229877 0.232917 0.232921 0.232901 0.232899 0.00000 2.24891471e-03 -1.11403751e+00 -1.01944140e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0057 -2.8316 -2.5912 3.8382 -116.2848 -129.2481 -148.3220 0.0698 -0.0868 1.6646 15.0002 2.0369 -17.0371 0.0698 -0.0868 1.6646 1.3685 40.5822 -5.8679 -0.6684 -83.4936 4.2649 0.2185 6.4679 -32.4894 0.3436 -10227.2628 -2614.1826 -1044.7002 -7.8435 4.1167 -16.5290 154.2312 12.9457 93.9413 -2497.5791 -2348.9226 -595.8931 266.7201 5.5727 -7.3989 0 -1053.5451152 3.562E-9 3.089E-5 11.152282,1.5143812,-12.6666632,0.0519081,-0.0645561,1.2375819 C01 [X(C22H19N1O2)] 0.0022489 -1.1140375 -1.0194414 @ -0.000005366 0.000106526 0.000088098 0.000004027 0.000108772 0.000085367 0.000000292 -0.000016693 -0.000009215 0.000000783 -0.000025927 -0.000019601 -0.000020969 -0.000007803 0.000009762 0.000020797 -0.000008144 0.000010115 -0.000000290 0.000025027 0.000014153 0.000042858 -0.000137904 -0.000119980 -0.000041512 -0.000144404 -0.000114318 0.000000653 -0.000008887 -0.000011763 -0.000011714 0.000056307 0.000032912 0.000011290 0.000057337 0.000030889 0.000000553 -0.000007127 -0.000008247 -0.000000850 0.000012387 -0.000008308 0.000000979 -0.000022735 -0.000006087 -0.000000392 -0.000022123 -0.000006011 0.000005896 -0.000005535 0.000000660 -0.000006127 -0.000006523 0.000001046 0.000000002 -0.000003908 -0.000005839 -0.000011008 -0.000000259 0.000005493 0.000011086 -0.000000351 0.000005387 -0.000005648 -0.000007610 -0.000002934 0.000005441 -0.000008129 -0.000003130 -0.000002610 0.000011602 0.000006304 0.000002616 0.000011526 0.000006106 0.000000624 0.000002290 0.000019189 0.000002324 0.000002552 -0.000002635 -0.000007370 0.000014177 0.000004002 -0.000002027 0.000003191 -0.000004026 0.000005955 0.000014973 0.000002956 -0.000000135 0.000002623 -0.000003665 -0.000000386 -0.000001954 -0.000009564 0.000000352 -0.000005865 -0.000003686 0.000000548 0.000008149 0.000002082 -0.000000615 0.000007663 0.000001935 -0.000007273 0.000002734 -0.000000154 0.000007202 0.000002625 -0.000000595 -0.000000169 -0.000007126 -0.000002935 0.000003876 -0.000001654 0.000009715 -0.000003619 -0.000001877 0.000009541 -0.000003124 0.000003843 -0.000006118 0.000002948 0.000003400 -0.000006151 -0.000004284 -0.000002442 0.000004734 0.000004384 -0.000002722 0.000004515 310.2408999999998 AuxInfo=1/0/N:24,25,20,22,21,23,13,19,15,17,16,18,10,14,5,6,11,12,4,7,8,9,3,1,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(21,22)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,20.3,21.3,22.3,23.2,24.1,25.1/rA:44O1O1N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s1s5;s2s6;s7;s8;s9;s10;s3;s11;s12;s11;s12;s13s14;s15;s16;s17;s18;s20s22;s21s23;s4;s5;s5;s6;s6;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000219447 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C22H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:24,25,20,22,21,23,13,19,15,17,16,18,10,14,5,6,11,12,4,7,8,9,3,1,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(21,22)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,20.3,21.3,22.3,23.2,24.1,25.1/rA:44O1O1N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s1s5;s2s6;s7;s8;s9;s10;s3;s11;s12;s11;s12;s13s14;s15;s16;s17;s18;s20s22;s21s23;s4;s5;s5;s6;s6;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14780.inp" -scrdir="/scratch/" chk=000219447-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219447 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000204 0.000048 0.037702 0.010384 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.610004e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1928.7857380919 288 676 288 87 87 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 0 310.2408999999998 AuxInfo=1/0/N:24,25,20,22,21,23,13,19,15,17,16,18,10,14,5,6,11,12,4,7,8,9,3,1,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(21,22)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,20.3,21.3,22.3,23.2,24.1,25.1/rA:44O1O1N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s1s5;s2s6;s7;s8;s9;s10;s3;s11;s12;s11;s12;s13s14;s15;s16;s17;s18;s20s22;s21s23;s4;s5;s5;s6;s6;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.992931 0.000000 4.124552 4.122345 0.000000 2.821500 2.821354 2.455898 0.000000 2.439289 4.314580 2.986472 1.547622 0.000000 4.314335 2.439290 2.986492 1.547620 2.536469 0.000000 3.183461 3.181986 1.370875 1.529600 2.521207 2.521398 0.000000 1.266728 5.199270 3.800263 2.573292 1.532289 3.906990 3.169151 0.000000 5.199030 1.266723 3.799523 2.573252 3.907074 1.532283 3.168908 5.092513 0.000000 3.349903 3.348904 2.437644 2.579551 3.629324 3.629801 1.414820 3.822775 3.823157 0.000000 2.407575 6.665270 4.841194 3.964400 2.612652 5.142838 4.493506 1.505042 6.454697 5.176094 0.000000 6.664799 2.407574 4.841614 3.964431 5.142779 2.612622 4.494119 6.454495 1.505037 5.177447 7.736193 0.000000 4.418256 4.416798 2.829753 3.859751 4.774495 4.775053 2.436003 4.885855 4.886220 1.411511 6.076123 6.077919 0.000000 4.983787 4.981341 1.363919 3.719542 4.251326 4.251539 2.348431 4.819080 4.818540 2.770219 5.751012 5.751995 2.426783 0.000000 3.703810 7.310885 5.200039 4.541580 3.009307 5.407249 5.151821 2.566942 6.863705 6.086857 1.421215 7.973382 6.949162 6.147010 0.000000 7.310195 3.703799 5.201944 4.541664 5.406991 3.009246 5.153301 6.863248 2.566927 6.088995 7.973057 1.421214 6.952227 6.149895 7.956419 0.000000 2.824536 7.641285 5.904683 5.084508 3.903333 6.390907 5.465310 2.513645 7.598199 5.863345 1.421797 8.951198 6.648927 6.647995 2.450475 9.291249 0.000000 7.640858 2.824539 5.904514 5.084512 6.390919 3.903309 5.465559 7.598081 2.513640 5.864445 8.951325 1.421796 6.650368 6.648270 9.291731 2.450483 10.095867 0.000000 5.149937 5.147811 2.441882 4.315073 5.036211 5.036659 2.787031 5.322268 5.322217 2.436441 6.339755 6.341373 1.414493 1.412910 6.981680 6.985083 7.020030 7.021065 0.000000 4.865174 8.719042 6.467662 5.951832 4.420588 6.792289 6.504024 3.854195 8.261242 7.388246 2.457714 9.335362 8.162536 7.304936 1.411366 9.241542 2.825765 10.669330 8.129285 0.000000 8.718235 4.865162 6.470003 5.951932 6.791983 4.420524 6.505769 8.260691 3.854177 7.390783 9.334929 2.457705 8.166308 7.308570 9.241464 1.411365 10.668702 2.825769 8.133572 10.483790 0.000000 4.232674 8.995625 7.044417 6.373796 5.070124 7.596815 6.752739 3.817515 8.878779 7.202731 2.457768 10.181148 7.905898 7.728864 2.828375 10.411034 1.408291 11.374295 8.159690 2.450429 11.759359 0.000000 8.995044 4.232673 7.045010 6.373833 7.596736 5.070087 6.753487 8.878522 3.817504 7.204417 10.181118 2.457761 7.908301 7.730228 10.411396 2.828384 11.374102 1.408288 8.161927 11.759868 2.450438 12.617947 0.000000 5.079027 9.476688 7.290416 6.742091 5.280963 7.772052 7.201744 4.343708 9.173463 7.876665 2.839375 10.355417 8.589259 8.022843 2.448463 10.391661 2.446351 11.636513 8.662551 1.414455 11.678573 1.416482 12.796842 0.000000 9.475932 5.079015 7.292105 6.742166 7.771831 5.280905 7.203142 9.173010 4.343687 7.878992 10.355133 2.839360 8.592716 8.025711 10.391770 2.448463 11.636031 2.446345 8.666265 11.678795 1.414459 12.796516 1.416482 12.818930 0.000000 2.541246 2.541976 3.360114 1.103146 2.177624 2.177573 2.144885 2.711890 2.712081 2.630923 4.187970 4.187834 4.036636 4.490050 4.993118 4.992633 5.112915 5.112934 4.807086 6.376171 6.375602 6.468443 6.468274 7.010515 7.010086 0.000000 3.202735 4.897731 2.579739 2.175499 1.108081 2.864519 2.667176 2.175088 4.328793 3.934319 2.837359 5.415983 4.846779 3.778245 2.852859 5.480034 4.191897 6.733783 4.789664 4.197512 6.816607 5.199688 7.858057 5.204318 7.896464 3.078423 0.000000 3.102121 4.607873 3.922663 2.197105 1.110701 2.669703 3.478475 2.146635 4.055032 4.592514 2.887372 5.129380 5.807731 5.240401 2.994761 5.238961 4.203947 6.413446 6.087684 4.335500 6.568288 5.243048 7.536853 5.298761 7.605987 2.628415 1.778512 0.000000 4.898095 3.202226 2.580116 2.175576 2.864261 1.108098 2.667749 4.328772 2.174980 3.935261 5.415665 2.837778 4.847905 3.778937 5.479328 2.853906 6.733622 4.192094 4.790691 6.815798 4.198597 7.857712 5.200144 7.895840 5.205133 3.078495 2.750623 3.090682 0.000000 4.606767 3.102749 3.922924 2.197014 2.669866 1.110690 3.478610 4.054723 2.146770 4.592712 5.129733 2.886851 5.808080 5.240791 5.240247 2.993482 6.413447 4.203688 6.088114 6.569803 4.334150 7.537277 5.242459 7.607069 5.297719 2.628008 3.091514 2.323745 1.778531 0.000000 3.143329 3.143361 3.413039 2.790518 3.889112 3.889619 2.171647 3.893205 3.893958 1.092568 5.309877 5.311243 2.190106 3.861983 6.366996 6.368685 5.868198 5.869553 3.439286 7.667850 7.669821 7.256570 7.258264 8.056111 8.058082 2.383775 4.454431 4.728578 4.455332 4.728661 0.000000 4.976910 4.975823 3.925084 4.755186 5.696409 5.697053 3.434340 5.639262 5.639892 2.180440 6.813080 6.815183 1.095336 3.428734 7.797373 7.800666 7.218220 7.220111 2.185170 8.972624 8.976726 8.471533 8.474448 9.275757 9.279679 4.744213 5.856349 6.716113 5.857576 6.716471 2.535411 0.000000 5.855064 5.852381 2.091322 4.547150 4.893049 4.893153 3.321538 5.532249 5.531469 3.866161 6.283491 6.284265 3.432458 1.096630 6.473657 6.476629 7.214250 7.214211 2.188546 7.527406 7.531277 8.170797 8.171959 8.313421 8.316349 5.423242 4.210997 5.814848 4.211489 5.815267 4.957337 4.354664 0.000000 4.059758 6.875964 4.761646 4.157171 2.640619 4.755763 4.854313 2.803459 6.266525 5.978040 2.188586 7.245965 6.871509 5.802148 1.094751 7.090046 3.447773 8.611371 6.800094 2.168471 8.328218 3.923069 9.654693 3.435390 9.532155 4.775503 2.272423 2.481177 4.703874 4.526724 6.347819 7.810409 6.053287 0.000000 6.875232 4.059733 4.764187 4.157265 4.755395 2.640539 4.856082 6.265960 2.803437 5.980269 7.245475 2.188585 6.874735 5.805682 7.089829 1.094755 8.610737 3.447780 6.803901 8.328048 2.168482 9.654140 3.923081 9.531811 3.435401 4.774878 4.704785 4.524919 2.273833 2.479506 6.349413 7.813743 6.057088 6.167189 0.000000 2.457420 7.442593 6.010833 5.111102 4.197997 6.534017 5.387594 2.673774 7.581841 5.525160 2.163571 9.008024 6.284408 6.678473 3.431720 9.508607 1.095162 10.049230 6.836028 3.920614 10.908094 2.189432 11.380131 3.449127 11.772570 4.950382 4.648395 4.614086 6.985377 6.652460 5.383620 6.713564 7.362500 4.339336 8.932020 0.000000 7.442344 2.457429 6.009633 5.111056 6.534148 4.197986 5.387127 7.581900 2.673771 5.525462 9.008362 2.163571 6.284624 6.677320 9.509277 3.431726 10.049478 1.095162 6.835532 10.908932 3.920617 11.380590 2.189432 11.773302 3.449124 4.950683 6.985280 6.653024 4.648259 4.614238 5.384573 6.714259 7.360925 8.932793 4.339338 9.884256 0.000000 6.108156 6.105958 3.421428 5.408235 6.082535 6.083022 3.881140 6.304778 6.304767 3.440511 7.227228 7.229060 2.194000 2.181042 7.843963 7.847808 7.820446 7.821675 1.094753 8.912898 8.917855 8.889636 8.892279 9.392850 9.397208 5.890884 5.765676 7.141770 5.766758 7.142260 4.365716 2.541690 2.528684 7.691291 7.695549 7.617933 7.617443 0.000000 5.835762 9.336753 6.988204 6.591257 5.051458 7.245726 7.171355 4.739936 8.754576 8.168556 3.449295 9.705389 8.923020 7.824106 2.176094 9.453657 3.921283 11.080472 8.769257 1.095519 10.616981 3.443273 12.086526 2.179139 11.879021 7.112880 4.684203 4.851916 7.155367 6.947314 8.517438 9.788838 7.921550 2.493693 8.474663 5.016113 11.415483 9.530166 0.000000 9.335853 5.835752 6.991274 6.591390 7.245334 5.051397 7.173486 8.753905 4.739923 8.171442 9.704777 3.449291 8.927399 7.828731 9.453380 2.176097 11.079644 3.921287 8.774457 10.616747 1.095519 12.085780 3.443278 11.878547 2.179140 7.112176 7.156389 6.945338 4.685493 4.850338 8.519546 9.793522 7.926673 8.474657 2.493714 11.414467 5.016117 9.536213 10.637149 0.000000 4.883501 9.791672 7.916663 7.258060 6.038213 8.546850 7.568851 4.687285 9.768929 7.869664 3.449566 11.112758 8.503809 8.516923 3.923873 11.408891 2.174202 12.262185 8.819982 3.443032 12.770081 1.095498 13.535596 2.181106 13.771852 7.259553 6.217564 6.242496 8.850744 8.513975 7.852594 8.962328 8.982563 5.018557 10.683668 2.528380 12.205643 9.492341 4.348283 13.127710 0.000000 9.791136 4.883510 7.916905 7.258088 8.546818 6.038184 7.569385 9.768733 4.687280 7.871164 11.112813 3.449563 8.505935 8.517826 11.409352 3.923881 12.262083 2.174203 8.821803 12.770712 3.443038 13.535708 1.095497 13.772305 2.181104 7.259479 8.851000 8.513765 6.217905 6.242052 7.854238 8.965040 8.983190 10.684306 5.018569 12.205257 2.528387 9.494534 13.128587 4.348283 14.424990 0.000000 6.150587 10.565729 8.301984 7.825874 6.350458 8.821542 8.270296 5.439496 10.240185 8.941812 3.935230 11.394394 9.607660 8.985875 3.440902 11.377012 3.439249 12.690716 9.632906 2.179959 12.637338 2.182581 13.829852 1.095855 13.808255 8.103064 6.224086 6.325132 8.910284 8.623007 9.131249 10.278113 9.211363 4.337905 10.486483 4.358540 12.849065 10.315957 2.509732 12.787182 2.513223 14.816489 0.000000 10.564906 6.150574 8.303965 7.825961 8.821288 6.350399 8.271870 10.239673 5.439475 8.944365 11.394037 3.935215 9.611527 8.989209 11.377062 3.440903 12.690138 3.439240 9.637152 12.637499 2.179963 13.829427 2.182575 13.808172 1.095855 8.102577 8.910983 8.621761 6.224967 6.324008 9.133363 10.282503 9.214852 10.486787 4.337918 12.848228 4.358534 10.320993 12.787613 2.509733 14.815921 2.513212 14.780162 0.000000 C22H19NO2 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 0 310.2408999999998 AuxInfo=1/0/N:24,25,20,22,21,23,13,19,15,17,16,18,10,14,5,6,11,12,4,7,8,9,3,1,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(21,22)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,20.3,21.3,22.3,23.2,24.1,25.1/rA:44O1O1N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s1s5;s2s6;s7;s8;s9;s10;s3;s11;s12;s11;s12;s13s14;s15;s16;s17;s18;s20s22;s21s23;s4;s5;s5;s6;s6;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3658279 0.1004581 0.0881378 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= 17766 NPrTT= 91533 LenC2= 14469 LenP2D= 44683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 9.72D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 271 271 271 271 271 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1053.16439087751 -1053.28262170083 -0.118230823319 -1053.36973108189 -0.087109381067 -1052.77150717321 0.598223908685 -1053.50004851865 -0.728541345439 -1053.54436269879 -0.044314180145 -1053.54510412019 -0.000741421403 -1053.54513750941 -0.000033389219 -1053.54515399981 -0.000016490398 -1053.54506942665 0.000084573157 -1053.54507920537 -0.000009778717 -1053.54507456476 0.000004640611 -1053.54507978769 -0.000005222928 -1053.54508000430 -0.000000216613 -1053.54508000584 -0.000000001540 -1053.54508000602 -0.000000000179 -1053.54508000607 -0.000000000049 -1053.54508000600 0.000000000074 -1053.54508001 18 1.048180427570e+03 -6.310056700034e+03 2.279545454367e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271402 IEndB= 271402 NGot= 402653184 MDV= 402481655 LenX= 402481655 LenY= 402398270 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652452 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 5.14D+02 1.09D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.40D+02 1.99D+00. 132 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 4.38D-01 8.62D-02. 132 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 2.76D-04 1.27D-03. 96 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 5.94D-08 1.91D-05. 11 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 5.70D-12 2.05D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 2.16D-15 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 638 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.438 -0.037 224.410 -0.023 -42.022 196.860 479.058 -0.076 440.296 -0.061 -155.482 450.357 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6844.800S 2017-11-28T02:48:38.000+01:00 -18.75221 -18.75220 -13.99115 -9.98765 -9.98764 -9.93540 -9.93020 -9.92295 -9.92294 -9.92145 -9.92145 -9.92123 -9.92123 -9.91879 -9.91879 -9.91684 -9.91683 -9.91500 -9.91398 -9.91398 -9.90932 -9.90697 -9.90513 -9.90512 -9.90291 -0.94744 -0.94700 -0.85874 -0.78772 -0.78770 -0.74452 -0.72077 -0.70465 -0.69984 -0.68622 -0.68605 -0.67590 -0.65739 -0.60059 -0.57065 -0.56666 -0.56326 -0.55428 -0.55229 -0.52496 -0.49736 -0.49242 -0.46850 -0.45906 -0.45587 -0.43437 -0.42511 -0.41511 -0.41485 -0.41123 -0.40930 -0.40371 -0.39578 -0.39539 -0.39140 -0.38377 -0.38371 -0.36985 -0.35712 -0.35470 -0.35136 -0.34926 -0.33427 -0.33222 -0.32987 -0.32167 -0.31505 -0.31186 -0.31117 -0.30689 -0.30533 -0.29735 -0.29134 -0.24885 -0.23945 -0.23898 -0.23618 -0.23553 -0.22583 -0.20615 -0.19847 -0.19789 -0.09613 -0.09378 -0.05329 -0.04808 -0.04798 -0.03909 -0.00958 -0.00624 0.08153 0.08170 0.08823 0.08996 0.10029 0.10185 0.11227 0.11718 0.11954 0.12210 0.12372 0.12934 0.13096 0.13201 0.13613 0.13878 0.14858 0.15189 0.15729 0.15763 0.16235 0.17012 0.18378 0.18857 0.19801 0.19879 0.20065 0.20577 0.21420 0.21459 0.21639 0.22399 0.22792 0.24665 0.24712 0.25439 0.25804 0.25978 0.26390 0.26523 0.27561 0.27684 0.27838 0.27933 0.29458 0.29843 0.31189 0.31400 0.31827 0.32044 0.32409 0.32511 0.32974 0.33468 0.34119 0.34268 0.34986 0.35455 0.35668 0.35862 0.36130 0.36565 0.37086 0.37120 0.37604 0.37869 0.38895 0.39241 0.39376 0.39511 0.39831 0.39975 0.40400 0.40741 0.41425 0.41466 0.41828 0.41980 0.42392 0.42548 0.42816 0.45249 0.45870 0.46050 0.47579 0.48206 0.48452 0.49221 0.50505 0.51249 0.51873 0.52292 0.54403 0.54713 0.56694 0.57035 0.57900 0.58257 0.59091 0.59405 0.59563 0.60412 0.60964 0.61614 0.61947 0.63079 0.65154 0.65280 0.66038 0.67198 0.68125 0.69902 0.71144 0.71981 0.72876 0.72913 0.77126 0.80571 0.81928 0.82402 0.83335 0.83690 0.86875 0.89191 0.89461 0.89659 0.90128 0.91310 0.91823 0.92209 0.93362 0.94565 0.95150 0.95534 0.97008 0.97933 0.99384 0.99881 1.03359 1.04014 1.04562 1.06158 1.06988 1.09135 1.09979 1.11139 1.12950 1.13021 1.15411 1.16908 1.17492 1.19333 1.20913 1.22584 1.25276 1.29246 1.29369 1.30638 1.33172 1.38726 1.41479 1.45730 1.47776 1.48885 1.51528 1.54870 1.68713 1.72349 22.28264 22.35575 22.37916 22.49632 22.50162 22.50989 22.54436 22.54441 22.56138 22.58900 22.59251 22.61642 22.64762 22.65423 22.67201 22.68231 22.68987 22.69308 22.73343 22.75376 22.76944 22.77008 31.57384 41.55392 41.55727 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 N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.221863 -0.221805 -0.069314 -0.141928 -0.614724 -0.614742 0.217967 0.140211 0.140249 -0.313031 0.291167 0.291099 -0.193809 -0.378994 -0.338421 -0.338441 -0.352164 -0.352154 -0.186192 -0.250950 -0.250947 -0.231727 -0.231735 -0.224829 -0.224827 0.272720 0.269044 0.234523 0.269082 0.234497 0.254283 0.235693 0.233005 0.247663 0.247709 0.277709 0.277709 0.226898 0.229874 0.229872 0.232907 0.232907 0.232905 0.232904 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N C C C C C C C C C C C C C C C C C C C C C C -0.221863 -0.221805 -0.069314 0.130792 -0.111157 -0.111163 0.217967 0.140211 0.140249 -0.058748 0.291167 0.291099 0.041884 -0.145989 -0.090758 -0.090733 -0.074455 -0.074445 0.040706 -0.021075 -0.021075 0.001180 0.001172 0.008076 0.008077 0.00000 -5.46229301e-04 -9.69438755e-01 1.15761520e+00 3.03437784e+02 -3.68077546e-02 2.24410396e+02 -2.34203750e-02 -4.20217100e+01 1.96859977e+02 -6.2540 -3.8755 0.0001 0.0006 0.0007 4.3736 16.3229 19.1330 25.8025 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 16.2922 19.0954 25.7915 27.1905 28.9126 44.1901 57.2401 69.9588 117.3272 135.0482 147.8460 150.6540 165.2928 205.3686 226.3331 230.8165 300.3395 315.2426 385.5558 399.5198 399.5289 403.1744 413.0203 413.4529 432.0796 469.5419 504.3945 546.7279 547.4580 572.4766 613.2905 613.8002 614.1062 622.4188 647.8198 661.6371 695.7957 696.1420 748.9779 755.3445 763.4971 767.0458 781.2607 798.0919 803.6119 858.3110 858.7301 897.6093 906.2976 937.7422 950.5358 956.6230 959.5144 975.2097 984.6805 990.0372 990.0421 990.6644 990.7053 997.2350 1000.8478 1010.5902 1011.9833 1024.9836 1027.2966 1039.3914 1074.1893 1076.2793 1085.4797 1087.9597 1091.2589 1160.7328 1165.3132 1172.6808 1172.8473 1177.9404 1185.6809 1188.6121 1206.5429 1206.6769 1233.1142 1262.0183 1292.8429 1308.5943 1311.8794 1313.3644 1337.0331 1337.6955 1362.4156 1387.2759 1387.3750 1418.3671 1421.8229 1430.4637 1436.1929 1436.8403 1456.8296 1478.6093 1478.8688 1565.2915 1569.1061 1570.4619 1585.4110 1597.8676 1599.1467 1612.4813 1613.2194 2959.7089 2962.8668 3019.8930 3020.0201 3060.1330 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