Gaussian 09 GINC-KIMIK2022 CBGUSER 000233722 EM64L-G09RevD.01 19-Dec-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 312.23689999999976 0 1 AuxInfo=1/0/N:11,12,15,25,24,23,22,21,20,19,13,7,5,10,17,14,6,16,8,9,18,4,3,1,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1/rA:47OO1NNCC3C3C3C3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s3s7;s1s6;s8;s5;s5;s9s10;;s10;s4s14;s14;s2s3s4;s16;s14;s17;s17;s19s21;s20;s22s24;s5;s7;s11;s11;s11;s12;s12;s12;s13;s3;s15;s15;s15;s4;s19;s20;s21;s1;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6560.inp" -scrdir="/scratch/" chk=000233722.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 000233722 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 9 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 17 17 19 19 20 20 21 21 22 22 23 24 24 25 9 43 18 8 18 35 16 18 39 6 11 12 26 7 9 8 27 10 13 13 15 28 29 30 31 32 33 34 16 17 20 36 37 38 19 21 22 23 40 24 41 23 42 25 44 45 25 46 47 1.3789 0.9871 1.2167 1.4395 1.4149 1.017 1.4305 1.4244 1.0233 1.5151 1.5338 1.5333 1.124 1.3935 1.4121 1.4084 1.0976 1.4148 1.3984 1.4013 1.4949 1.0957 1.095 1.0957 1.096 1.0946 1.0967 1.0859 1.4504 1.4199 1.4303 1.0998 1.0987 1.0997 1.3813 1.4296 1.4332 1.419 1.0964 1.3726 1.0903 1.372 1.0876 1.3713 1.0894 1.0909 1.4244 1.0883 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 9 8 8 18 16 16 18 6 6 6 11 11 12 5 5 7 6 6 8 3 3 7 1 1 6 8 8 13 5 5 5 28 28 29 5 5 5 31 31 32 9 9 10 16 16 17 10 10 10 36 36 37 4 4 14 14 14 21 2 2 3 16 16 23 14 14 24 17 17 23 17 17 25 19 19 21 20 20 25 22 22 24 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 43 18 35 35 18 39 39 11 12 26 12 26 26 7 9 9 8 27 27 7 10 10 6 13 13 13 15 15 28 29 30 29 30 30 31 32 33 32 33 33 10 34 34 17 20 20 36 37 38 37 38 38 14 19 19 21 22 22 3 4 4 23 40 40 24 41 41 23 42 42 25 44 44 21 45 45 25 46 46 24 47 47 111.7722 123.0556 115.7551 120.4972 124.9006 115.5853 119.4077 110.4609 110.3288 108.3996 111.4102 108.0405 108.0931 121.9387 120.7299 117.3313 121.2329 119.2011 119.5592 120.2178 119.1232 120.6347 116.033 121.5202 122.4468 118.5673 121.9842 119.4484 111.9051 111.0276 111.1375 107.3646 107.4877 107.7129 111.1203 111.1842 111.9425 107.7715 107.1323 107.4733 119.7754 120.2844 119.9389 118.0657 123.4251 118.5091 112.1056 111.6524 111.6247 106.3973 106.1878 108.5659 117.1819 122.3228 120.4919 120.1287 119.2839 120.5875 123.6591 123.6409 112.69 120.2057 121.2276 118.5667 121.1252 119.189 119.6858 120.1289 118.8469 121.0242 120.7341 118.386 120.8799 120.9789 118.1601 120.861 120.2318 120.9465 118.8217 120.1157 121.0343 118.85 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 43 43 18 18 35 35 8 8 35 35 18 18 39 39 16 16 39 39 11 11 12 12 26 26 6 6 6 12 12 12 26 26 26 6 6 6 11 11 11 26 26 26 5 5 9 9 5 5 7 7 6 6 27 27 3 3 7 7 1 1 6 6 8 8 15 15 8 8 8 13 13 13 17 17 20 20 16 16 20 20 16 16 17 17 4 4 14 14 14 14 22 22 14 14 21 21 16 16 40 40 14 14 41 41 17 17 42 42 17 17 44 44 20 20 46 46 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 9 9 8 8 8 8 18 18 18 18 16 16 16 16 18 18 18 18 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 25 6 13 7 10 7 10 2 4 2 4 14 19 14 19 2 3 2 3 7 9 7 9 7 9 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 8 27 8 27 1 13 1 13 3 10 3 10 13 15 13 15 10 34 10 34 9 34 9 34 36 37 38 36 37 38 4 19 4 19 21 22 21 22 24 41 24 41 23 40 23 40 23 42 23 42 25 44 25 44 21 45 21 45 25 46 25 46 19 45 19 45 24 47 24 47 22 47 22 47 -179.0431 0.931 31.8211 -149.9619 -157.6877 20.5293 -6.271 174.8437 -176.3275 4.7873 -175.4375 5.2395 0.7738 -178.5493 -0.4525 178.433 -176.5296 2.3559 61.9197 -118.2006 -61.7038 118.1759 -179.8859 -0.0062 -64.5322 175.5208 55.6471 58.4639 -61.4831 178.6432 177.0539 57.1069 -62.7668 -56.9065 -176.9475 62.8337 -179.9781 59.9809 -60.2378 61.4634 -58.5776 -178.7963 179.533 0.4814 -0.3506 -179.4022 0.6702 -179.3036 -179.4448 0.5814 177.6422 -0.5476 -3.3095 178.5007 -176.9881 2.8955 1.2212 -178.8952 -179.8744 -0.2833 0.098 179.6891 -0.9926 179.4148 179.1208 -0.4718 172.4663 -68.2542 53.4732 -7.6511 111.6283 -126.6443 -179.119 0.2171 0.9557 -179.7081 -0.1579 179.9048 179.7711 -0.1662 -179.9542 0.1446 0.1209 -179.7803 179.1869 -0.9064 -0.1143 179.7924 -0.0031 -179.9557 179.9333 -0.0192 0.0945 -179.9268 -179.8425 0.1362 -0.0536 179.9844 -179.9628 0.0752 0.0004 -179.9561 179.9011 -0.0554 0.1128 -179.9262 -179.9357 0.0253 0.0281 179.9898 -179.95 0.0116 -0.0765 179.961 179.8809 -0.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 282 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 15113 LenP2D= 46339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.92D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00315 0.00321 0.00336 0.00589 0.00852 0.01051 0.01323 0.01394 0.01421 0.01507 0.01540 0.01550 0.01675 0.01705 0.01714 0.01787 0.01844 0.01920 0.01942 0.01969 0.01977 0.02010 0.02024 0.02035 0.02052 0.02088 0.02100 0.02103 0.02107 0.02134 0.02175 0.02237 0.02272 0.02326 0.03894 0.04816 0.05451 0.05481 0.05522 0.05559 0.05561 0.05726 0.07006 0.07255 0.14240 0.15550 0.15924 0.15992 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16009 0.16015 0.16021 0.16046 0.16107 0.16304 0.16787 0.18165 0.21985 0.22084 0.22406 0.22844 0.23095 0.23231 0.23443 0.24026 0.24550 0.24574 0.24769 0.24987 0.25007 0.25068 0.25163 0.26084 0.29036 0.29091 0.30916 0.31288 0.32908 0.33674 0.33683 0.33749 0.33855 0.33889 0.34069 0.34140 0.34166 0.34209 0.34267 0.34444 0.34718 0.34825 0.34880 0.34954 0.35020 0.35171 0.35224 0.35745 0.36848 0.37557 0.38554 0.38588 0.39789 0.40455 0.40833 0.41024 0.41388 0.41428 0.42454 0.42783 0.43764 0.43868 0.44651 0.44852 0.45570 0.45680 0.47091 0.48554 0.48904 0.49590 0.49943 0.50607 0.55531 0.59243 0.85303 RFO step: Lambda=-9.80035869D-09. 1 2 0.00038917 0.00000075 0.00000011 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 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.67437 1.86866 2.39188 2.70003 2.65203 1.92931 2.68328 2.66697 1.92718 2.89158 2.93270 2.93418 2.08725 2.67012 2.67888 2.67735 2.06280 2.70027 2.67207 2.66674 2.87312 2.08950 2.09015 2.08814 2.08819 2.09036 2.08976 2.07659 2.74848 2.74208 2.71415 2.08311 2.09663 2.09679 2.65600 2.70753 2.71112 2.69247 2.06077 2.64145 2.07481 2.63490 2.07057 2.63637 2.07218 2.06997 2.69969 2.07004 2.06961 1.92686 2.23481 1.99711 2.05126 2.23518 2.00781 2.04019 1.94494 1.93809 1.87564 1.93385 1.88454 1.88397 2.10854 2.11848 2.05616 2.12633 2.09351 2.06335 2.14327 2.04521 2.09470 2.05261 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0.00106 -3.14068 -3.13987 0.00157 3.14105 -1.06302 1.06156 -0.00123 2.07789 -2.08072 3.13251 -0.00596 -0.00939 3.13533 0.00451 -3.13790 -3.13679 0.00398 3.13823 -0.00815 -0.00367 3.13314 -3.13536 0.00633 0.00296 -3.13854 -0.00004 3.14091 -3.14080 0.00015 -0.00146 3.14065 3.13930 -0.00177 0.00169 -3.14155 -3.13999 -0.00005 0.00073 3.14084 -3.13628 0.00383 -0.00315 3.14012 3.13910 -0.00082 -0.00155 -3.14153 3.13952 -0.00047 0.00195 -3.14125 -3.13817 0.00182 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00004 -0.00004 -0.00003 0.00006 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00004 0.00003 -0.00005 -0.00003 -0.00001 -0.00004 0.00000 0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00002 -0.00006 0.00008 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00003 0.00052 0.00048 -0.00003 0.00003 0.00013 0.00019 0.00075 0.00082 0.00059 0.00066 -0.00128 -0.00136 -0.00094 -0.00102 0.00095 0.00088 0.00060 0.00053 0.00007 0.00008 0.00004 0.00004 0.00005 0.00005 -0.00009 -0.00010 -0.00010 -0.00008 -0.00008 -0.00008 -0.00007 -0.00008 -0.00007 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00005 -0.00003 0.00004 0.00005 0.00008 0.00005 0.00009 -0.00004 -0.00010 -0.00011 -0.00017 0.00011 0.00003 0.00017 0.00009 0.00002 -0.00006 -0.00002 -0.00009 -0.00011 -0.00003 -0.00003 0.00005 -0.00040 -0.00042 -0.00039 -0.00048 -0.00051 -0.00047 -0.00018 -0.00010 -0.00019 -0.00011 0.00012 0.00006 0.00013 0.00007 -0.00007 -0.00014 -0.00008 -0.00014 0.00007 0.00015 -0.00001 0.00007 -0.00003 -0.00007 0.00003 -0.00001 -0.00002 0.00000 -0.00007 -0.00006 0.00011 0.00005 0.00003 -0.00003 0.00004 -0.00001 0.00010 0.00005 -0.00009 -0.00003 -0.00005 0.00001 -0.00003 0.00000 -0.00004 -0.00001 0.00002 -0.00002 0.00007 0.00004 2.67435 1.86866 2.39186 2.70005 2.65203 1.92931 2.68333 2.66697 1.92717 2.89158 2.93269 2.93417 2.08724 2.67013 2.67888 2.67734 2.06281 2.70028 2.67209 2.66675 2.87310 2.08951 2.09016 2.08815 2.08819 2.09037 2.08976 2.07659 2.74847 2.74206 2.71417 2.08312 2.09664 2.09679 2.65596 2.70755 2.71114 2.69251 2.06077 2.64143 2.07481 2.63490 2.07058 2.63636 2.07218 2.06997 2.69972 2.07004 2.06962 1.92687 2.23480 1.99709 2.05130 2.23515 2.00778 2.04025 1.94494 1.93809 1.87562 1.93387 1.88453 1.88397 2.10853 2.11848 2.05616 2.12632 2.09353 2.06333 2.14326 2.04520 2.09472 2.05260 2.12192 2.10866 2.06039 2.12353 2.09926 1.94216 1.92480 1.93988 1.88204 1.88355 1.88942 1.93969 1.92686 1.93871 1.88913 1.88389 1.88365 2.12012 2.09118 2.07189 2.06639 2.16028 2.05651 1.93285 1.95862 1.95921 1.86229 1.86230 1.88325 2.05125 2.13654 2.09539 2.09434 2.08106 2.10779 2.16863 2.16524 1.94931 2.10036 2.07702 2.10580 2.12322 2.11797 2.04199 2.09278 2.07845 2.11195 2.11906 2.06391 2.10021 2.11710 2.06787 2.09822 2.09901 2.09332 2.09086 2.08751 2.10368 2.09200 3.13595 -0.00565 -0.00486 3.13653 3.13910 -0.00270 -0.00359 3.13819 3.13557 -0.00583 3.12198 -0.02289 -0.02281 3.11550 -0.00963 3.13177 3.13521 -0.00657 1.04740 -2.09898 -1.11764 2.01917 3.10874 -0.03764 -1.09750 3.09788 1.00228 1.06992 -1.01789 -3.11348 3.12971 1.04190 -1.05369 -1.01499 -3.11145 1.08278 3.09688 1.00041 -1.08854 1.03674 -1.05972 3.13451 3.13868 -0.00525 0.00170 3.14096 0.00187 -3.13972 3.13881 -0.00277 -3.14112 0.00069 0.00277 -3.13861 3.13979 -0.00255 -0.00201 3.13884 -3.14010 0.00156 0.00148 -3.14004 0.00095 -3.14071 -3.13991 0.00162 3.14066 -1.06344 1.06118 -0.00170 2.07738 -2.08119 3.13233 -0.00606 -0.00958 3.13522 0.00464 -3.13783 -3.13667 0.00405 3.13815 -0.00828 -0.00375 3.13300 -3.13528 0.00648 0.00295 -3.13847 -0.00007 3.14085 -3.14077 0.00014 -0.00148 3.14065 3.13923 -0.00183 0.00180 -3.14150 -3.13996 -0.00008 0.00077 3.14083 -3.13618 0.00388 -0.00324 3.14009 3.13905 -0.00081 -0.00158 -3.14152 3.13947 -0.00047 0.00196 -3.14126 -3.13810 0.00186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.004054 0.000389 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.077600e-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 R47 R48 R49 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 9 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 17 17 19 19 20 20 21 21 22 22 23 24 24 25 9 43 18 8 18 35 16 18 39 6 11 12 26 7 9 8 27 10 13 13 15 28 29 30 31 32 33 34 16 17 20 36 37 38 19 21 22 23 40 24 41 23 42 25 44 45 25 46 47 1.4152 0.9889 1.2657 1.4288 1.4034 1.0209 1.4199 1.4113 1.0198 1.5302 1.5519 1.5527 1.1045 1.413 1.4176 1.4168 1.0916 1.4289 1.414 1.4112 1.5204 1.1057 1.1061 1.105 1.105 1.1062 1.1059 1.0989 1.4544 1.451 1.4363 1.1023 1.1095 1.1096 1.4055 1.4328 1.4347 1.4248 1.0905 1.3978 1.0979 1.3943 1.0957 1.3951 1.0965 1.0954 1.4286 1.0954 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 9 8 8 18 16 16 18 6 6 6 11 11 12 5 5 7 6 6 8 3 3 7 1 1 6 8 8 13 5 5 5 28 28 29 5 5 5 31 31 32 9 9 10 16 16 17 10 10 10 36 36 37 4 4 14 14 14 21 2 2 3 16 16 23 14 14 24 17 17 23 17 17 25 19 19 21 20 20 25 22 22 24 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 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121.6524 121.3542 116.9929 119.9073 119.0867 121.006 121.4145 118.2535 120.332 121.3018 118.4798 120.2183 120.2638 119.9365 119.7996 119.6049 120.5306 119.8644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 43 43 18 18 35 35 8 8 35 35 18 18 39 39 16 16 39 39 11 11 12 12 26 26 6 6 6 12 12 12 26 26 26 6 6 6 11 11 11 26 26 26 5 5 9 9 5 5 7 7 6 6 27 27 3 3 7 7 1 1 6 6 8 8 15 15 8 8 8 13 13 13 17 17 20 20 16 16 20 20 16 16 17 17 4 4 14 14 14 14 22 22 14 14 21 21 16 16 40 40 14 14 41 41 17 17 42 42 17 17 44 44 20 20 46 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 9 9 8 8 8 8 18 18 18 18 16 16 16 16 18 18 18 18 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 6 13 7 10 7 10 2 4 2 4 14 19 14 19 2 3 2 3 7 9 7 9 7 9 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 8 27 8 27 1 13 1 13 3 10 3 10 13 15 13 15 10 34 10 34 9 34 9 34 36 37 38 36 37 38 4 19 4 19 21 22 21 22 24 41 24 41 23 40 23 40 23 42 23 42 25 44 25 44 21 45 21 45 25 46 25 46 19 45 19 45 24 47 24 47 22 47 22 179.647 -0.3515 -0.2767 179.7078 179.8498 -0.1657 -0.2486 179.7583 179.6215 -0.3716 178.95 -1.2335 -1.253 178.5635 -0.6064 179.3867 179.5998 -0.407 60.0077 -120.267 -64.0383 115.6871 178.115 -2.1596 -62.8765 177.5012 57.4325 61.3063 -58.3159 -178.3847 179.3232 59.701 -60.3678 -58.1564 -178.2748 62.0371 177.4369 57.3185 -62.3696 59.4001 -60.7183 179.5936 179.8343 -0.3038 0.0993 179.9613 0.1042 -179.8972 179.8376 -0.1638 -179.9709 0.045 0.1648 -179.8193 179.8906 -0.1479 -0.1244 179.8371 -179.9156 0.0928 0.0859 -179.9057 0.0606 -179.9477 -179.9015 0.0902 179.9691 -60.9065 60.8231 -0.0702 119.0542 -119.2162 179.4796 -0.3415 -0.5378 179.6411 0.2587 -179.7882 -179.725 0.2282 179.8073 -0.4667 -0.21 179.5159 -179.6427 0.3626 0.1694 -179.8254 -0.0023 179.961 -179.9546 0.0086 -0.0838 179.946 179.8689 -0.1013 0.097 -179.9975 -179.9083 -0.0028 0.0416 179.957 -179.6957 0.2196 -0.1805 179.9156 179.8569 -0.0469 -0.0886 -179.9963 179.881 -0.0267 0.1114 -179.9802 -179.804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.23689999999976 AuxInfo=1/0/N:11,12,15,25,24,23,22,21,20,19,13,7,5,10,17,14,6,16,8,9,18,4,3,1,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1/rA:47OO1NNCC3C3C3C3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s3s7;s1s6;s8;s5;s5;s9s10;;s10;s4s14;s14;s2s3s4;s16;s14;s17;s17;s19s21;s20;s22s24;s5;s7;s11;s11;s11;s12;s12;s12;s13;s3;s15;s15;s15;s4;s19;s20;s21;s1;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.330807 0.000000 5.589252 2.321776 0.000000 7.820944 2.330158 2.363389 0.000000 2.792231 4.787895 5.012116 6.765819 0.000000 2.367400 4.083732 3.752641 5.767837 1.515067 0.000000 3.632538 2.803362 2.469089 4.384289 2.543832 1.393513 0.000000 4.150734 2.883472 1.439472 3.728339 3.841521 2.441481 1.408411 0.000000 1.378907 5.084734 4.211384 6.457975 2.544782 1.412100 2.396426 2.772608 0.000000 3.694082 4.214882 2.460952 4.766589 4.366849 2.852068 2.452798 1.414848 2.421934 0.000000 3.862080 5.079324 5.370506 6.943334 1.533846 2.504560 3.104697 4.414053 3.588275 5.125115 0.000000 3.869928 4.542498 5.384801 6.770440 1.533343 2.502141 3.099958 4.403983 3.585822 5.106387 2.533954 0.000000 2.423479 5.154377 3.734459 6.060982 3.845231 2.463452 2.802816 2.421109 1.398436 1.401345 4.772608 4.762114 0.000000 10.269263 4.352401 4.801986 2.458830 9.035622 8.160775 6.773002 6.186322 8.911552 7.179481 9.077438 8.883593 8.502540 0.000000 4.925105 4.995772 2.907978 4.886541 5.861351 4.346805 3.834165 2.545039 3.786958 1.494916 6.581514 6.552534 2.501681 7.101667 0.000000 8.997066 2.921360 3.730829 1.430536 7.654166 6.835920 5.462761 5.016316 7.662784 6.127170 7.756284 7.444626 7.378910 1.450423 6.281124 0.000000 11.458081 5.302492 6.111892 3.749824 10.031515 9.281690 7.909521 7.450996 10.121966 8.502182 10.029253 9.731939 9.795326 1.419867 8.475787 2.461216 0.000000 6.477478 1.216741 1.414873 1.424402 5.358878 4.371173 2.993581 2.509134 5.135013 3.725653 5.633860 5.385766 4.897093 3.806765 4.216336 2.531218 4.987522 0.000000 9.110692 2.784193 4.378707 2.463265 7.448006 6.862372 5.569178 5.437634 7.850821 6.666961 7.551284 6.990984 7.783559 2.458671 7.055294 1.381338 2.820059 2.986008 0.000000 10.533276 5.143697 4.944300 2.892951 9.603158 8.573904 7.193664 6.382969 9.155498 7.181067 9.640368 9.642394 8.562328 1.430321 6.845399 2.536748 2.449592 4.309218 3.784538 0.000000 11.521666 5.200817 6.517819 4.250205 9.841516 9.273820 7.958861 7.724820 10.241711 8.886573 9.839205 9.349615 10.086881 2.469331 9.060347 2.820191 1.429621 5.218060 2.429009 3.764313 0.000000 12.724275 6.675157 7.258179 4.920680 11.387231 10.587015 9.202092 8.648108 11.370195 9.618559 11.349585 11.139886 10.954529 2.461909 9.440897 3.776139 1.433241 6.251013 4.253299 2.803619 2.486617 0.000000 10.446605 4.134016 5.791485 3.756343 8.648870 8.179530 6.921523 6.851662 9.214897 8.080978 8.690968 8.066027 9.187298 2.831296 8.439000 2.427720 2.428034 4.404012 1.418971 4.260738 1.372017 3.737316 0.000000 11.854915 6.501186 6.269337 4.265492 10.962009 9.926247 8.549331 7.707239 10.476686 8.438489 10.958745 11.008432 9.830431 2.441253 7.983205 3.785185 2.818496 5.681465 4.899673 1.372650 4.248110 2.422751 5.079040 0.000000 12.900977 7.174076 7.324975 5.123398 11.798327 10.869005 9.477787 8.758168 11.526616 9.592571 11.761490 11.704911 10.971005 2.829203 9.230988 4.278766 2.437952 6.534739 5.091801 2.425304 3.740805 1.371325 4.865698 1.424431 0.000000 2.249779 5.844114 5.884239 7.774444 1.124007 2.152642 3.443123 4.593861 2.595605 4.827122 2.164236 2.164494 3.993668 10.090182 6.287524 8.714738 11.112934 6.360688 8.532860 10.610342 10.937254 12.463695 9.740170 11.968373 12.844364 0.000000 4.517417 2.176723 2.690656 4.065261 2.750080 2.153812 1.097563 2.171046 3.396740 3.442450 2.980421 2.967581 3.900251 6.295658 4.713752 4.933832 7.318948 2.697334 4.855469 6.885378 7.238033 8.654356 6.142179 8.242964 9.051002 3.823797 0.000000 4.648345 4.347020 4.883814 6.180674 2.192523 2.814120 2.894961 4.184741 4.088469 5.150181 1.095677 2.795523 5.095331 8.189761 6.549318 6.889575 9.087201 4.948099 6.648680 8.807733 8.873835 10.400347 7.746243 10.108345 10.850440 3.097259 2.422020 0.000000 4.499656 5.911240 6.416017 7.869710 2.181093 3.462140 4.137165 5.480456 4.473054 6.180861 1.095044 2.805719 5.740999 9.913079 7.649258 8.580811 10.782707 6.576070 8.252269 10.551761 10.487479 12.117527 9.299466 11.862108 12.599815 2.485046 3.915134 1.765163 0.000000 3.724231 5.595762 5.469952 7.206581 2.182933 2.732527 3.371065 4.480770 3.512846 5.016624 1.095656 3.491792 4.593918 9.382140 6.405289 8.134201 10.414819 5.947193 8.094337 9.799733 10.355981 11.678218 9.286978 11.087840 11.977073 2.524261 3.458625 1.767049 1.769081 0.000000 3.735988 4.763051 5.515332 6.942393 2.182518 2.739080 3.381303 4.482863 3.515171 4.999816 3.492170 1.095979 4.585787 9.082148 6.370961 7.642517 9.943062 5.562626 7.203537 9.826417 9.569924 11.350276 8.287097 11.195091 11.905104 2.515819 3.458374 3.806636 3.809693 4.338390 0.000000 4.520743 5.424473 6.420476 7.698417 2.182265 3.461806 4.127841 5.468180 4.479065 6.166407 2.795842 1.094585 5.738716 9.712920 7.625167 8.273310 10.478307 6.344473 7.704951 10.539151 9.992621 11.896070 8.676088 11.894872 12.528510 2.497063 3.892782 3.143521 2.622808 3.808275 1.769633 0.000000 4.643920 3.667305 4.880121 5.962569 2.193343 2.798572 2.872676 4.153008 4.070457 5.108804 2.810204 1.096730 5.065147 7.953538 6.495671 6.511078 8.735582 4.636347 5.971907 8.794519 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2.545414 5.034528 0.000000 9.466896 2.885570 4.415080 2.476124 7.726127 7.129024 5.763886 5.563714 8.133146 6.828631 7.501482 7.597821 7.998740 2.477572 7.171513 1.405493 2.849058 3.044545 0.000000 10.516000 5.217087 4.874381 2.909965 9.736882 8.624468 7.251167 6.295996 9.103289 6.962416 9.839234 9.864419 8.368860 1.436267 6.463532 2.549678 2.472696 4.308716 3.814788 0.000000 11.863425 5.329689 6.543344 4.278826 10.183034 9.559161 8.175937 7.828005 10.503636 8.980066 9.920515 10.009596 10.242690 2.497424 9.060401 2.859301 1.432765 5.284681 2.457333 3.789262 0.000000 12.871856 6.786712 7.232642 4.947119 11.651453 10.762135 9.349715 8.648226 11.461632 9.526973 11.548292 11.604067 10.904777 2.489428 9.200496 3.806933 1.434664 6.287926 4.283702 2.822287 2.492824 0.000000 10.851202 4.246714 5.828850 3.771998 8.988190 8.488062 7.145051 6.988043 9.533198 8.249700 8.672258 8.776314 9.423059 2.853821 8.546026 2.455337 2.447266 4.467531 1.424795 4.288653 1.394327 3.761754 0.000000 11.820193 6.602814 6.217018 4.307635 11.126202 9.989956 8.627832 7.626121 10.413038 8.195266 11.228639 11.248763 9.606302 2.474617 7.546222 3.824253 2.848704 5.705741 4.951492 1.397794 4.281453 2.440588 5.124718 0.000000 12.948578 7.292753 7.289997 5.166640 12.024447 10.992479 9.598294 8.717593 11.534079 9.413244 12.027135 12.062847 10.819767 2.871512 8.870116 4.325131 2.468007 6.573773 5.146148 2.451035 3.774179 1.395106 4.915153 1.428613 0.000000 2.319132 5.965892 5.907700 7.846065 1.104527 2.139134 3.438436 4.611870 2.604889 4.857591 2.164823 2.165079 4.016537 10.241029 6.346685 8.883343 11.359342 6.442487 8.812666 10.686179 11.269926 12.687242 10.085983 12.065566 13.012384 0.000000 4.592781 2.153847 2.717517 4.144004 2.766313 2.174406 1.091588 2.159056 3.420420 3.441939 2.978599 3.040880 3.892757 6.464284 4.732779 5.078434 7.544390 2.737801 5.026981 7.046117 7.478944 8.885200 6.351521 8.442951 9.282800 3.817695 0.000000 4.760391 3.965664 4.913006 6.156148 2.208267 2.839765 2.886893 4.182153 4.133494 5.167385 1.105717 2.829351 5.118968 8.294140 6.581382 6.868039 9.200808 4.825876 6.488217 9.030838 8.884104 10.591987 7.617001 10.416673 11.139070 3.097231 2.391353 0.000000 4.635669 5.687730 6.473620 7.892869 2.195860 3.504333 4.157042 5.517894 4.545164 6.243383 1.106059 2.790178 5.809810 10.062293 7.732936 8.629743 10.961016 6.530788 8.213587 10.783981 10.597888 12.360144 9.297733 12.174555 12.913505 2.502272 3.912163 1.787470 0.000000 3.872594 5.267670 5.562804 7.179099 2.206068 2.794542 3.417910 4.549182 3.607607 5.103100 1.104995 3.524105 4.685387 9.431329 6.508427 8.070842 10.450560 5.847733 7.888323 9.988464 10.275349 11.787911 9.081746 11.355671 12.200394 2.519094 3.472961 1.787595 1.791691 0.000000 3.758444 5.403686 5.627794 7.278730 2.206644 2.793138 3.472854 4.587122 3.544133 5.095585 3.523630 1.105021 4.634143 9.533606 6.501268 8.196066 10.576313 5.951457 8.059888 10.047406 10.437715 11.897724 9.266226 11.406327 12.277255 2.512866 3.576978 3.853949 3.798421 4.381325 0.000000 4.591325 5.742845 6.493560 7.928427 2.198156 3.501891 4.174131 5.527214 4.519593 6.235552 2.784326 1.106173 5.786892 10.098871 7.724684 8.678664 11.010306 6.568522 8.288803 10.798065 10.667981 12.400747 9.380974 12.184230 12.936570 2.511028 3.951938 3.152919 2.561265 3.799274 1.791608 0.000000 4.695842 4.055582 4.933118 6.204328 2.206552 2.823414 2.904403 4.183234 4.085062 5.139985 2.835263 1.105853 5.071359 8.344234 6.553166 6.937476 9.269079 4.879532 6.598609 9.047847 8.982681 10.647080 7.736629 10.427630 11.169134 3.095923 2.461728 2.660633 3.175222 3.853889 1.787954 1.788727 0.000000 2.713214 6.407415 4.601386 6.897877 4.749609 3.454076 3.900287 3.430375 2.179944 2.165368 5.735746 5.691038 1.098885 9.227628 2.728092 8.299669 10.636813 5.922514 8.965131 9.013685 11.144308 11.646600 10.389172 10.181101 11.455678 4.698219 4.991641 6.122005 6.668010 5.499034 5.424626 6.636041 6.063358 0.000000 6.140343 3.241082 1.020948 2.430952 5.910938 4.543815 3.369387 2.071281 4.744692 2.526925 6.338949 6.359267 3.931542 4.616716 2.376472 3.844584 6.044672 2.082375 4.817742 4.437701 6.695015 7.021939 6.176687 5.694311 6.888404 6.682459 3.718136 5.876739 7.405414 6.386694 6.436124 7.418639 5.884355 4.624699 0.000000 4.964676 6.252907 3.966542 5.898672 6.391285 4.887740 4.635843 3.482828 4.041892 2.171160 7.206383 7.182243 2.629073 7.924841 1.102333 7.304094 9.375087 5.359373 8.273396 7.406371 10.137900 10.182366 9.645377 8.410344 9.771361 6.638185 5.593978 7.276559 8.256976 6.983258 6.950666 8.239051 7.234773 2.346059 3.471160 0.000000 5.698313 5.186289 2.894783 4.526297 6.433613 4.928694 4.256527 2.925061 4.514394 2.195061 6.932885 7.251825 3.284224 6.464486 1.109486 5.890116 7.899939 4.168238 6.910312 5.973428 8.678532 8.706848 8.243181 7.011035 8.336323 6.913342 5.004891 6.765342 8.034863 6.678944 7.248425 8.312341 7.088642 3.497027 2.238438 1.774587 0.000000 5.699982 5.190832 2.892093 4.521435 6.435916 4.931516 4.258241 2.925087 4.516439 2.195552 7.251015 6.923700 3.285603 6.453112 1.109574 5.890001 7.895849 4.168195 6.923858 5.942398 8.686318 8.695981 8.258358 6.976072 8.312676 6.925275 5.007239 7.093681 8.311805 7.243348 6.684934 8.027195 6.727551 3.498100 2.230912 1.774648 1.794148 0.000000 8.071608 3.240097 2.423553 1.019818 7.358659 6.189647 4.835694 3.845644 6.657484 4.592080 7.555244 7.590489 5.981890 2.550294 4.345336 2.069296 3.993547 2.081796 3.352500 2.451282 4.784295 4.940104 4.524339 3.801196 4.877685 8.273846 4.748227 6.843396 8.547403 7.695490 7.770740 8.571057 6.871084 6.706938 2.082480 5.392856 3.981037 3.968050 0.000000 8.725071 2.140896 4.123540 2.706486 6.796644 6.335731 5.029018 5.065688 7.443927 6.423605 6.519994 6.633849 7.474179 3.462002 6.988744 2.156593 3.939570 2.725322 1.090515 4.700321 3.442821 5.374217 2.191735 5.925013 6.212181 7.894438 4.179710 5.487769 7.183876 6.968211 7.164421 7.273978 5.624201 8.495465 4.736354 8.083921 6.817457 6.838266 3.708381 0.000000 9.708579 4.978390 4.166543 2.618586 9.172816 7.958644 6.633826 5.547546 8.307059 6.062962 9.377421 9.385097 7.473869 2.215716 5.445387 2.829177 3.484391 3.893329 4.222479 1.097945 4.703473 3.919021 4.978668 2.133647 3.426094 10.065514 6.579108 8.656676 10.372148 9.478749 9.508065 10.371569 8.652353 8.053766 3.572122 6.354397 4.958163 4.910523 1.832448 4.931821 0.000000 12.910424 6.339984 7.635137 5.374460 11.144888 10.583416 9.212761 8.908409 11.561322 10.072786 10.828598 10.923578 11.328198 3.484745 10.151996 3.954999 2.186256 6.362867 3.454748 4.657227 1.095701 2.713342 2.172256 4.905598 4.104689 12.239478 8.475673 9.770105 11.453492 11.199842 11.371920 11.529409 9.875801 12.236395 7.788892 11.226969 9.757457 9.767332 5.860736 4.354038 5.643818 0.000000 0.988855 7.295811 6.087342 8.401023 3.855229 3.256782 4.410750 4.686356 1.989048 3.921198 4.934729 4.869615 2.515734 10.839610 4.942179 9.719593 12.175032 7.191294 10.111433 10.850962 12.463834 13.318980 11.516127 12.108985 13.299540 3.283513 5.379787 5.690845 5.586453 4.717065 4.598014 5.539646 5.621506 2.332700 6.419689 4.678431 5.657969 5.660845 8.435639 9.432823 9.978802 13.528672 0.000000 13.828896 7.587029 8.223445 5.910176 12.481192 11.665102 10.252850 9.625539 12.424874 10.555110 12.315349 12.380022 11.920669 3.474319 10.274177 4.672794 2.179469 7.204029 4.902538 3.918791 2.699756 1.096549 4.088172 3.440472 2.166534 13.536721 9.720465 11.322715 13.077591 12.581407 12.705858 13.126239 11.388867 12.688105 8.065859 11.265479 9.780810 9.774614 5.984232 5.975531 5.015558 2.456637 14.308439 0.000000 11.197540 4.642273 6.514676 4.644891 9.111860 8.790705 7.516605 7.551466 9.937179 8.882378 8.690237 8.812327 9.970449 3.949008 9.319967 3.434306 3.444586 5.116558 2.172173 5.384026 2.163656 4.652887 1.095383 6.195127 5.891823 10.215314 6.618748 7.605663 9.200513 9.159414 9.370993 9.300974 7.749651 10.980517 6.980355 10.422189 9.057941 9.079900 5.480876 2.503272 6.058026 2.510066 11.925803 4.794417 0.000000 12.060692 7.309321 6.598138 4.954377 11.615704 10.389300 9.074803 7.957577 10.674169 8.347763 11.796412 11.800512 9.748566 3.463684 7.515132 4.710585 3.944115 6.299146 5.929522 2.163791 5.376856 3.430489 6.195674 1.095416 2.190048 12.503173 9.009656 11.048036 12.783028 11.871559 11.895058 12.779011 11.039815 10.217187 5.932918 8.276986 6.958896 6.911218 4.267982 6.854082 2.442962 5.982893 12.264023 4.343832 7.273443 0.000000 13.954092 8.385551 8.311241 6.235946 13.098412 12.041906 10.654674 9.734539 12.541883 10.367477 13.109968 13.141392 11.777930 3.966657 9.735722 5.420319 3.461928 7.646038 6.214259 3.439017 4.658539 2.167515 5.888158 2.190563 1.095192 14.077336 10.363687 12.226652 14.002349 13.266096 13.335931 14.021688 12.251468 12.369211 7.853690 10.588945 9.180079 9.153518 5.889068 7.287925 4.316709 4.803010 14.273070 2.505232 6.814102 2.518351 0.000000 0.4886962 0.0864065 0.0746766 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= 279 279 279 279 279 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 15009 LenP2D= 45922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.90D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 279 279 279 279 279 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1071.47893266448 -1071.44121650580 0.037716158680 -1071.82043481707 -0.379218311266 -1071.84072508423 -0.020290267162 -1072.00092220880 -0.160197124573 -1072.00734086487 -0.006418656067 -1072.00803495597 -0.000694091101 -1072.00819333019 -0.000158374215 -1072.00820345036 -0.000010120176 -1072.00810797951 0.000095470855 -1072.00812606765 -0.000018088140 -1072.00812175526 0.000004312390 -1072.00812692478 -0.000005169519 -1072.00812708964 -0.000000164869 -1072.00812709216 -0.000000002519 -1072.00812709235 -0.000000000186 -1072.00812709235 -0.000000000002 -1072.00812709 17 1.067560486147e+03 -6.521185442918e+03 2.369204113630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 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. -8.76934225e-02 1.97187241e+00 -3.69693715e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027355257 -0.001823863 0.002109730 0.017494503 -0.059954575 0.013074855 0.003718818 -0.005056212 0.005872243 0.001452828 -0.004638675 -0.000498879 0.012969496 0.001146837 0.001503021 0.007119051 0.003701248 0.002835730 -0.007476059 -0.007860382 -0.004910280 -0.012111757 -0.000718064 -0.003845720 -0.005605977 -0.003382154 -0.001740250 0.000378788 0.000917349 0.000388871 0.001427234 -0.001164023 -0.004409121 -0.000798976 -0.003166138 0.003897849 -0.003615676 -0.004397327 -0.001711320 0.013642601 0.004027957 -0.000323772 -0.003537622 0.008072866 0.004249610 0.008494566 0.023224502 -0.004679312 -0.014507600 -0.009378386 0.001638430 -0.022201657 0.066426393 -0.015097950 0.008242923 -0.021211411 0.006076807 0.016383290 -0.007745695 0.003107445 -0.014836620 0.004503987 -0.001953140 0.003678155 -0.015165908 0.004131952 0.010447649 -0.007373872 0.002180973 -0.013400318 0.009040393 -0.002984986 -0.005473579 0.015917380 -0.004373058 -0.012016307 -0.000090121 -0.001377840 0.002330517 0.005023733 0.001014718 -0.006869099 -0.000811546 -0.000223596 0.003658659 -0.006456275 -0.000986452 0.002180632 0.004528779 -0.003897678 0.001366888 0.001763581 0.005683859 0.003958591 -0.006470353 -0.001924939 -0.005967035 -0.000165757 -0.001441275 0.004018568 0.006487138 0.002458862 -0.003622847 0.001980575 0.000309512 0.002765818 0.000245210 -0.000263942 -0.004619430 0.004395754 -0.004485785 -0.005235043 0.000046150 0.002070365 0.004167763 -0.003305115 0.001473101 -0.003850683 0.004998692 -0.001408938 0.000507365 0.006109535 -0.001785375 -0.004895489 -0.002920102 0.000500548 0.000473423 0.000577027 0.000200895 -0.003627153 -0.002759119 0.000514062 -0.000291576 -0.002912680 0.000761470 0.000583682 0.004778524 -0.001232617 -0.004256566 0.001014143 -0.000498684 0.066426393 0.010303927 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1072.02167935105 -1072.02170575155 -0.000026400502 -1072.02170578179 -0.000000030239 -1072.02170579836 -0.000000016572 -1072.02170584051 -0.000000042146 -1072.02170584223 -0.000000001720 -1072.02170584224 -0.000000000017 -1072.02170584228 -0.000000000039 -1072.02170584 8 1.066603468664e+03 -6.477828075648e+03 2.347928365602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V -18.787410 -18.739345 -14.046969 -14.045189 -10.040032 -9.958068 -9.957855 -9.947743 -9.925880 -9.921308 -9.919940 -9.919366 -9.914538 -9.912742 -9.911168 -9.910288 -9.907022 -9.903998 -9.902974 -9.899845 -9.895190 -9.892599 -9.890964 -9.869311 -9.869200 -0.970187 -0.963128 -0.879405 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57.399598 57.408176 57.408055 57.404419 57.401749 57.403037 57.397327 57.402396 57.400877 57.388196 57.393381 57.397653 57.401452 57.389375 57.377413 57.387644 80.071468 80.071322 105.845327 105.845114 1.066603468664D+03 PT8488.700S 2017-12-19T07:20:31.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.434164 -0.246194 -0.542175 -0.525112 -0.232077 0.465480 -0.512440 0.296493 0.093828 0.352345 -0.714086 -0.710946 -0.635550 0.127940 -0.864215 0.349117 0.428374 0.251845 -0.353904 -0.320695 -0.474125 -0.427526 -0.246969 -0.284895 -0.243344 0.253456 0.288807 0.216215 0.215001 0.227032 0.227996 0.212132 0.224638 0.228441 0.300586 0.243548 0.224744 0.237622 0.281869 0.308631 0.181100 0.240227 0.353924 0.243569 0.229863 0.231178 0.232415 0.00000 -9.95807 -9.95785 -9.94774 -9.92588 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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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13230 0.85945 0.94726 0.89924 1.01610 1.11692 1.32049 0.28715 0.32741 0.53341 1.13249 0.85922 0.96942 0.86310 1.28943 1.03297 1.06899 0.42640 0.23499 0.40914 1.15908 0.83119 0.81549 0.75795 0.96739 0.97411 1.18935 0.17928 0.14556 0.50089 1.15908 0.83119 0.81554 0.75235 0.95872 0.98375 1.19012 0.14681 0.17696 0.49318 1.17429 0.81409 0.71976 0.61691 0.92698 0.84747 0.85201 0.20824 0.05889 0.02331 1.17437 0.81386 0.75047 0.43489 0.91323 0.90013 0.77855 -0.26599 -0.22760 0.22886 1.17430 0.81388 0.74577 0.58589 0.92827 0.93866 0.77313 0.08390 0.23776 0.24141 1.17433 0.81394 0.75508 0.36576 0.79281 0.95336 0.83863 -0.06064 -0.13771 0.20301 1.17442 0.81386 0.76644 0.37965 0.74613 0.96209 0.82769 0.02065 0.03850 0.20683 1.17433 0.81396 0.74703 0.40835 0.90949 0.88153 0.80478 -0.08292 -0.17650 0.21629 1.17428 0.81432 0.72647 0.69360 0.91830 0.90273 0.87664 0.21754 0.21399 0.16248 1.17428 0.81432 0.72666 0.69262 0.91936 0.89462 0.88286 0.22160 0.20065 0.17230 1.17430 0.81404 0.74111 0.55233 0.91417 0.90811 0.81975 0.17818 0.20224 0.29391 1.17430 0.81380 0.74554 0.50487 0.90512 0.90895 0.80220 -0.11214 -0.10347 0.21715 1.17419 0.81429 0.72009 0.74486 0.92440 0.88945 0.91779 0.27709 0.18696 0.20960 1.17437 0.81396 0.76222 0.32248 0.83237 0.92503 0.81482 -0.10622 -0.07992 0.20218 1.17436 0.81383 0.75638 0.44499 0.90998 0.92363 0.77067 -0.28500 -0.14240 0.20047 1.17445 0.81436 0.78875 0.13091 0.84418 0.85982 0.79421 0.14844 0.04316 0.14925 1.17432 0.81408 0.74955 0.56473 0.96288 0.90110 0.76983 0.10661 0.08078 0.23819 1.17435 0.81403 0.74879 0.53199 0.92626 0.91108 0.78241 0.13127 0.03664 0.26781 1.17435 0.81404 0.74967 0.55368 0.93908 0.90635 0.77788 0.20584 0.09714 0.25562 1.17439 0.81400 0.75373 0.55574 0.92508 0.92974 0.75548 0.13009 0.14123 0.24738 1.17440 0.81409 0.75329 0.54439 0.91735 0.94059 0.74951 -0.05004 0.14613 0.24610 1.17440 0.81412 0.75280 0.53887 0.91040 0.93541 0.76004 -0.00454 0.15551 0.24243 1.17440 0.81415 0.75400 0.52796 0.92774 0.92117 0.75982 0.11138 0.01026 0.24352 0.51530 0.22956 0.50599 0.18595 0.51137 0.26806 0.51130 0.27949 0.51113 0.26550 0.51120 0.26499 0.51129 0.27955 0.51125 0.26757 0.51490 0.26827 0.50131 0.18715 0.51085 0.24196 0.50771 0.26464 0.50779 0.26566 0.50213 0.21376 0.50527 0.18555 0.52242 0.29895 0.51574 0.24635 0.48588 0.16165 0.51585 0.24449 0.51599 0.25709 0.51633 0.25689 0.51586 0.25388 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.439733 -0.286149 -0.520312 -0.507716 -0.241976 0.499239 -0.522969 0.301437 0.063738 0.303648 -0.700348 -0.699268 -0.598146 0.143672 -0.858710 0.338711 0.433093 0.252472 -0.362058 -0.324626 -0.473654 -0.426843 -0.235812 -0.279440 -0.244414 0.255136 0.308058 0.220563 0.209209 0.223371 0.223810 0.209154 0.221183 0.216833 0.311535 0.247191 0.227652 0.226552 0.284106 0.309182 0.178636 0.237915 0.352470 0.239659 0.226914 0.226770 0.230263 0.00000 -2.74861824e-01 2.14451797e+00 1.93159918e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6986 5.4508 0.4910 5.5173 -132.0210 -127.7531 -156.5645 10.3856 0.8650 2.5963 6.7586 11.0264 -17.7850 10.3856 0.8650 2.5963 -100.4542 38.4548 40.3847 1.9333 76.8341 18.1301 4.8677 1.0159 14.0997 -3.8237 -14056.2099 -2673.0104 -385.3830 742.5818 65.6058 311.7397 -94.6194 15.3370 -140.0017 -2572.1772 -2857.2696 -579.3410 27.2734 12.7336 70.3900 0 -1072.0217058 6.766E-9 5.512E-6 5.0248339,8.1978864,-13.2227204,7.7214248,0.6430712,1.930268 C01 [X(C21H22N2O2)] -0.2748618 2.144518 0.1931599 @ -0.000004846 0.000003519 -0.000012311 -0.000000120 0.000002315 -0.000003852 0.000005874 0.000001605 0.000009493 -0.000010748 0.000004241 -0.000014177 0.000005002 -0.000002463 0.000005265 0.000000994 0.000007620 0.000005298 -0.000006858 0.000000829 0.000000561 0.000002733 0.000000792 -0.000009116 0.000013224 0.000003000 0.000004086 -0.000003387 0.000008163 0.000009028 0.000002888 0.000006163 -0.000002737 0.000001133 0.000005515 -0.000006035 -0.000009391 -0.000001928 -0.000009116 0.000002390 -0.000004696 0.000001162 0.000004333 -0.000003114 0.000005183 -0.000004969 -0.000007625 0.000010367 0.000009396 0.000002461 -0.000002101 0.000000451 -0.000011096 0.000009705 0.000011958 0.000015380 -0.000005799 -0.000001301 0.000002032 0.000005716 -0.000001516 -0.000005410 -0.000006078 -0.000005765 -0.000003793 -0.000001138 -0.000004760 -0.000010651 -0.000002835 0.000009378 -0.000005369 0.000000194 -0.000008827 -0.000008516 -0.000000584 -0.000003020 0.000004312 0.000000058 0.000000463 0.000000421 0.000000464 -0.000000742 0.000003005 -0.000001659 0.000003898 0.000001801 -0.000003166 0.000001836 0.000005957 -0.000003211 0.000001067 0.000000557 0.000001335 0.000002873 -0.000001578 -0.000002811 -0.000000692 -0.000001204 -0.000001227 0.000001269 0.000005307 0.000005532 -0.000000741 -0.000000881 0.000012974 -0.000001397 0.000001274 0.000008260 -0.000003300 0.000004016 0.000001118 -0.000006665 -0.000000248 0.000003140 -0.000000738 -0.000000911 -0.000011351 -0.000000079 -0.000003957 -0.000005199 0.000002551 -0.000003789 -0.000001791 -0.000000515 -0.000002813 -0.000002893 -0.000002796 0.000001161 0.000014362 0.000000534 -0.000006362 -0.000003007 0.000004634 -0.000002022 -0.000005172 -0.000005249 -0.000002037 0.000002380 -0.000000457 -0.000000983 0.000001686 312.23689999999976 AuxInfo=1/0/N:11,12,15,25,24,23,22,21,20,19,13,7,5,10,17,14,6,16,8,9,18,4,3,1,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1/rA:47OO1NNCC3C3C3C3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s3s7;s1s6;s8;s5;s5;s9s10;;s10;s4s14;s14;s2s3s4;s16;s14;s17;s17;s19s21;s20;s22s24;s5;s7;s11;s11;s11;s12;s12;s12;s13;s3;s15;s15;s15;s4;s19;s20;s21;s1;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000233722 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.23689999999976 0 1 AuxInfo=1/0/N:11,12,15,25,24,23,22,21,20,19,13,7,5,10,17,14,6,16,8,9,18,4,3,1,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1/rA:47OO1NNCC3C3C3C3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s3s7;s1s6;s8;s5;s5;s9s10;;s10;s4s14;s14;s2s3s4;s16;s14;s17;s17;s19s21;s20;s22s24;s5;s7;s11;s11;s11;s12;s12;s12;s13;s3;s15;s15;s15;s4;s19;s20;s21;s1;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7482.inp" -scrdir="/scratch/" chk=000233722-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 000233722 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000184 0.000043 0.127696 0.025243 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.131594e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1991.2745133521 294 688 294 89 89 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.23689999999976 AuxInfo=1/0/N:11,12,15,25,24,23,22,21,20,19,13,7,5,10,17,14,6,16,8,9,18,4,3,1,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1/rA:47OO1NNCC3C3C3C3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s3s7;s1s6;s8;s5;s5;s9s10;;s10;s4s14;s14;s2s3s4;s16;s14;s17;s17;s19s21;s20;s22s24;s5;s7;s11;s11;s11;s12;s12;s12;s13;s3;s15;s15;s15;s4;s19;s20;s21;s1;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.606500 0.000000 5.665351 2.360333 0.000000 7.926202 2.365311 2.329181 0.000000 2.870635 4.897534 5.057795 6.863471 0.000000 2.423167 4.246124 3.793023 5.846155 1.530157 0.000000 3.706265 2.901283 2.498383 4.441685 2.559819 1.412965 0.000000 4.236968 2.997394 1.428792 3.715863 3.873842 2.472917 1.416792 0.000000 1.415216 5.307299 4.250187 6.518089 2.570985 1.417602 2.423839 2.821968 0.000000 3.763939 4.403764 2.438971 4.734032 4.407200 2.877057 2.464687 1.428921 2.464637 0.000000 3.989715 4.851426 5.429027 6.955877 1.551917 2.546685 3.124939 4.449547 3.654300 5.179371 0.000000 3.926554 4.928562 5.459000 7.006372 1.552702 2.541369 3.152324 4.464271 3.615340 5.168604 2.555547 0.000000 2.469404 5.363498 3.724072 6.051754 3.871722 2.462274 2.801411 2.435129 1.413998 1.411179 4.829424 4.796302 0.000000 10.382719 4.429785 4.752515 2.457784 9.224194 8.285113 6.874459 6.162422 8.973081 7.085812 9.196836 9.248400 8.446766 0.000000 5.011755 5.195885 2.879920 4.807067 5.927474 4.397317 3.869595 2.575761 3.853359 1.520390 6.654806 6.643970 2.542959 6.891161 0.000000 9.187607 2.996494 3.706208 1.419930 7.844731 6.992646 5.580799 5.041708 7.795697 6.134304 7.786179 7.852457 7.425433 1.454432 6.217651 0.000000 11.670671 5.418194 6.105942 3.778060 10.307318 9.488049 8.076378 7.488696 10.271909 8.483531 10.173163 10.239045 9.824027 1.451046 8.337971 2.495645 0.000000 6.642427 1.265727 1.403392 1.411297 5.452810 4.474363 3.062374 2.546064 5.253571 3.785280 5.581682 5.635769 4.973593 3.813030 4.264900 2.545413 5.034527 0.000000 9.466897 2.885570 4.415080 2.476123 7.726127 7.129023 5.763886 5.563713 8.133146 6.828631 7.501482 7.597821 7.998740 2.477571 7.171513 1.405493 2.849057 3.044545 0.000000 10.516000 5.217087 4.874381 2.909965 9.736882 8.624468 7.251166 6.295996 9.103289 6.962417 9.839234 9.864419 8.368860 1.436267 6.463532 2.549678 2.472696 4.308715 3.814788 0.000000 11.863425 5.329689 6.543345 4.278826 10.183035 9.559161 8.175937 7.828005 10.503637 8.980067 9.920515 10.009597 10.242690 2.497424 9.060401 2.859301 1.432765 5.284681 2.457333 3.789261 0.000000 12.871856 6.786712 7.232642 4.947120 11.651453 10.762135 9.349715 8.648226 11.461632 9.526974 11.548291 11.604067 10.904777 2.489428 9.200496 3.806933 1.434665 6.287926 4.283702 2.822287 2.492824 0.000000 10.851202 4.246714 5.828850 3.771998 8.988191 8.488062 7.145051 6.988043 9.533199 8.249701 8.672258 8.776314 9.423058 2.853821 8.546026 2.455337 2.447265 4.467531 1.424795 4.288652 1.394328 3.761754 0.000000 11.820193 6.602814 6.217018 4.307635 11.126203 9.989956 8.627832 7.626121 10.413038 8.195267 11.228639 11.248763 9.606302 2.474617 7.546222 3.824253 2.848704 5.705741 4.951491 1.397794 4.281453 2.440588 5.124718 0.000000 12.948578 7.292753 7.289997 5.166640 12.024447 10.992479 9.598294 8.717592 11.534079 9.413244 12.027135 12.062847 10.819767 2.871512 8.870116 4.325131 2.468007 6.573773 5.146148 2.451034 3.774178 1.395106 4.915153 1.428612 0.000000 2.319132 5.965892 5.907700 7.846065 1.104527 2.139134 3.438436 4.611870 2.604889 4.857591 2.164823 2.165079 4.016538 10.241028 6.346686 8.883342 11.359341 6.442487 8.812666 10.686179 11.269926 12.687242 10.085982 12.065567 13.012384 0.000000 4.592781 2.153847 2.717518 4.144004 2.766313 2.174406 1.091588 2.159056 3.420421 3.441940 2.978599 3.040879 3.892758 6.464284 4.732780 5.078434 7.544390 2.737801 5.026982 7.046117 7.478944 8.885200 6.351521 8.442952 9.282800 3.817694 0.000000 4.760391 3.965664 4.913005 6.156147 2.208267 2.839764 2.886892 4.182152 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4.744692 2.526926 6.338949 6.359268 3.931542 4.616716 2.376472 3.844584 6.044672 2.082375 4.817742 4.437701 6.695015 7.021939 6.176687 5.694312 6.888404 6.682459 3.718137 5.876738 7.405414 6.386694 6.436125 7.418639 5.884356 4.624699 0.000000 4.964676 6.252907 3.966541 5.898672 6.391285 4.887740 4.635843 3.482829 4.041891 2.171160 7.206383 7.182243 2.629073 7.924841 1.102333 7.304094 9.375087 5.359373 8.273395 7.406371 10.137900 10.182366 9.645376 8.410344 9.771361 6.638185 5.593978 7.276559 8.256976 6.983258 6.950666 8.239051 7.234773 2.346059 3.471160 0.000000 5.698314 5.186289 2.894783 4.526297 6.433613 4.928694 4.256528 2.925062 4.514395 2.195062 6.932885 7.251826 3.284224 6.464486 1.109487 5.890115 7.899938 4.168238 6.910311 5.973428 8.678531 8.706847 8.243181 7.011035 8.336322 6.913343 5.004891 6.765342 8.034863 6.678945 7.248426 8.312341 7.088643 3.497028 2.238438 1.774587 0.000000 5.699982 5.190832 2.892093 4.521435 6.435917 4.931515 4.258241 2.925087 4.516439 2.195552 7.251015 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7.958644 6.633826 5.547546 8.307060 6.062963 9.377422 9.385097 7.473869 2.215716 5.445387 2.829177 3.484391 3.893329 4.222479 1.097945 4.703473 3.919021 4.978668 2.133647 3.426094 10.065514 6.579109 8.656676 10.372148 9.478750 9.508065 10.371569 8.652353 8.053766 3.572122 6.354397 4.958163 4.910523 1.832448 4.931821 0.000000 12.910425 6.339984 7.635138 5.374461 11.144889 10.583416 9.212761 8.908410 11.561323 10.072787 10.828598 10.923578 11.328199 3.484746 10.151996 3.955000 2.186256 6.362867 3.454748 4.657227 1.095701 2.713342 2.172257 4.905598 4.104689 12.239478 8.475673 9.770106 11.453492 11.199842 11.371920 11.529409 9.875802 12.236396 7.788893 11.226970 9.757457 9.767332 5.860737 4.354038 5.643818 0.000000 0.988855 7.295811 6.087342 8.401023 3.855229 3.256783 4.410750 4.686356 1.989048 3.921197 4.934730 4.869616 2.515734 10.839610 4.942179 9.719592 12.175032 7.191294 10.111433 10.850962 12.463834 13.318980 11.516126 12.108986 13.299539 3.283513 5.379787 5.690844 5.586453 4.717065 4.598014 5.539646 5.621506 2.332700 6.419689 4.678431 5.657970 5.660845 8.435639 9.432823 9.978802 13.528672 0.000000 13.828897 7.587029 8.223446 5.910176 12.481193 11.665102 10.252850 9.625539 12.424874 10.555110 12.315349 12.380022 11.920669 3.474320 10.274177 4.672795 2.179470 7.204028 4.902537 3.918791 2.699755 1.096549 4.088172 3.440472 2.166534 13.536720 9.720465 11.322715 13.077590 12.581407 12.705858 13.126238 11.388868 12.688106 8.065860 11.265479 9.780810 9.774614 5.984232 5.975531 5.015558 2.456637 14.308439 0.000000 11.197541 4.642273 6.514676 4.644891 9.111861 8.790705 7.516605 7.551466 9.937179 8.882379 8.690237 8.812327 9.970449 3.949008 9.319967 3.434306 3.444585 5.116558 2.172174 5.384026 2.163656 4.652886 1.095383 6.195126 5.891822 10.215314 6.618749 7.605663 9.200513 9.159415 9.370993 9.300974 7.749651 10.980517 6.980355 10.422190 9.057941 9.079900 5.480877 2.503272 6.058026 2.510067 11.925803 4.794416 0.000000 12.060692 7.309321 6.598138 4.954377 11.615704 10.389300 9.074802 7.957577 10.674169 8.347763 11.796412 11.800512 9.748565 3.463684 7.515132 4.710585 3.944115 6.299145 5.929521 2.163791 5.376856 3.430490 6.195674 1.095417 2.190047 12.503173 9.009656 11.048035 12.783027 11.871560 11.895058 12.779011 11.039815 10.217187 5.932918 8.276986 6.958895 6.911218 4.267981 6.854081 2.442961 5.982893 12.264023 4.343832 7.273443 0.000000 13.954092 8.385550 8.311240 6.235945 13.098412 12.041905 10.654673 9.734538 12.541883 10.367477 13.109968 13.141392 11.777929 3.966657 9.735722 5.420319 3.461928 7.646037 6.214258 3.439016 4.658538 2.167514 5.888158 2.190563 1.095192 14.077335 10.363686 12.226651 14.002348 13.266095 13.335931 14.021687 12.251468 12.369211 7.853689 10.588944 9.180078 9.153518 5.889067 7.287924 4.316708 4.803009 14.273069 2.505232 6.814101 2.518351 0.000000 C21H22N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.23689999999976 AuxInfo=1/0/N:11,12,15,25,24,23,22,21,20,19,13,7,5,10,17,14,6,16,8,9,18,4,3,1,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1/rA:47OO1NNCC3C3C3C3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s3s7;s1s6;s8;s5;s5;s9s10;;s10;s4s14;s14;s2s3s4;s16;s14;s17;s17;s19s21;s20;s22s24;s5;s7;s11;s11;s11;s12;s12;s12;s13;s3;s15;s15;s15;s4;s19;s20;s21;s1;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4886962 0.0864065 0.0746766 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= 18915 NPrTT= 96732 LenC2= 15009 LenP2D= 45922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.90D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 278 279 279 279 279 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1071.50939314065 -1071.40746035361 0.101932787042 -1071.82350936553 -0.416049011917 -1071.90336327995 -0.079853914426 -1072.01344363592 -0.110080355971 -1072.02079009457 -0.007346458652 -1072.02148068201 -0.000690587435 -1072.02163345776 -0.000152775750 -1072.02164959249 -0.000016134726 -1072.02167172801 -0.000022135523 -1072.02168368475 -0.000011956737 -1072.02168002448 0.000003660263 -1072.02168437457 -0.000004350092 -1072.02168450212 -0.000000127545 -1072.02168450454 -0.000000002418 -1072.02168450464 -0.000000000098 -1072.02168450466 -0.000000000026 -1072.02168450470 -0.000000000035 -1072.02168450 18 1.066603695134e+03 -6.477828684379e+03 2.347928791388e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 939524096 MDV= 939345499 LenX= 939345499 LenY= 939258622 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523328 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= 660000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 9.58D+02 1.56D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 2.39D+02 3.21D+00. 141 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 1.08D+00 8.01D-02. 141 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 5.07D-04 1.96D-03. 96 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 6.14D-08 1.81D-05. 16 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 6.88D-12 2.65D-07. 2 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 2.90D-15 5.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 678 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 418.904 -4.286 295.735 -0.383 1.390 120.452 707.082 -12.583 629.972 -1.154 4.461 183.696 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6234.400S 2017-12-19T07:46:45.000+01:00 -18.78740 -18.73935 -14.04696 -14.04519 -10.04003 -9.95806 -9.95785 -9.94775 -9.92588 -9.92131 -9.91993 -9.91936 -9.91453 -9.91274 -9.91116 -9.91028 -9.90702 -9.90399 -9.90296 -9.89984 -9.89518 -9.89260 -9.89096 -9.86930 -9.86919 -0.97019 -0.96313 -0.87940 -0.85926 -0.79365 -0.77472 -0.74580 -0.72675 -0.70568 -0.68456 -0.67499 -0.67434 -0.65227 -0.62794 -0.60132 -0.59879 -0.57212 -0.56929 -0.55576 -0.54314 -0.53129 -0.51716 -0.51054 -0.48633 -0.47869 -0.45883 -0.45432 -0.44122 -0.43037 -0.42295 -0.40773 -0.39550 -0.39122 -0.39008 -0.38502 -0.38299 -0.37543 -0.37404 -0.36452 -0.36131 -0.35869 -0.35530 -0.35489 -0.35061 -0.33422 -0.33288 -0.32357 -0.32207 -0.31558 -0.31092 -0.30332 -0.29998 -0.29421 -0.28442 -0.27693 -0.27572 -0.26670 -0.24573 -0.23554 -0.22415 -0.21725 -0.21266 -0.18644 -0.17016 -0.07247 -0.04338 -0.03437 -0.03312 -0.00451 0.00970 0.02226 0.03257 0.05146 0.06661 0.08249 0.10046 0.10582 0.10638 0.11053 0.11198 0.11736 0.12761 0.13053 0.13266 0.13409 0.13569 0.14051 0.14674 0.14819 0.15775 0.16248 0.16423 0.16591 0.17496 0.18440 0.18816 0.19054 0.19414 0.19599 0.20171 0.20704 0.21441 0.21910 0.22088 0.23035 0.23134 0.23365 0.23809 0.24520 0.25000 0.25233 0.25828 0.26507 0.27095 0.27235 0.27969 0.28360 0.29358 0.29938 0.30027 0.30387 0.30609 0.31389 0.31692 0.32009 0.32912 0.33916 0.34151 0.34566 0.34647 0.35324 0.35464 0.35693 0.36213 0.36282 0.36895 0.37436 0.37819 0.38160 0.38353 0.38573 0.39090 0.39467 0.39931 0.40097 0.40457 0.41508 0.42085 0.42289 0.42625 0.43280 0.43465 0.43711 0.44618 0.44917 0.45973 0.46565 0.47102 0.47168 0.48622 0.49169 0.51233 0.51337 0.51445 0.52475 0.54196 0.55026 0.56223 0.56519 0.57813 0.57944 0.58565 0.58860 0.60599 0.62203 0.62705 0.63155 0.64174 0.64480 0.65919 0.67914 0.68455 0.70841 0.71881 0.72724 0.74145 0.75058 0.75573 0.77474 0.79170 0.80219 0.81777 0.83802 0.83966 0.84917 0.88201 0.89193 0.90516 0.91564 0.92843 0.93672 0.95468 0.96464 0.96606 0.97508 0.98000 0.99676 1.00363 1.01533 1.02617 1.02687 1.05407 1.05728 1.06767 1.08119 1.09044 1.10336 1.12477 1.12914 1.13364 1.14203 1.14523 1.16392 1.17188 1.18317 1.20237 1.20888 1.21297 1.22631 1.24540 1.25263 1.26614 1.29409 1.30581 1.36164 1.38907 1.40137 1.41234 1.43203 1.46255 1.50271 1.55287 1.73869 1.76772 22.26858 22.32763 22.40885 22.47834 22.55926 22.56586 22.57529 22.57985 22.62174 22.62323 22.63588 22.63827 22.65843 22.68781 22.69589 22.71552 22.71863 22.73660 22.76467 22.78956 22.81995 31.47043 31.53359 41.52637 41.55978 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.439779 -0.286144 -0.520348 -0.507733 -0.242140 0.499084 -0.523051 0.301395 0.064068 0.303625 -0.700274 -0.699054 -0.598074 0.144073 -0.858739 0.338790 0.433277 0.252573 -0.362411 -0.324799 -0.473769 -0.426956 -0.235923 -0.279487 -0.244382 0.255130 0.308099 0.220539 0.209212 0.223363 0.223755 0.209116 0.221142 0.216825 0.311530 0.247199 0.227653 0.226557 0.284089 0.309230 0.178664 0.237943 0.352467 0.239691 0.226935 0.226788 0.230254 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 N C C C C C C C C C C C C C C C C C C C C C -0.087311 -0.286144 -0.208819 -0.223645 0.012990 0.499084 -0.214952 0.301395 0.064068 0.303625 -0.047160 -0.045041 -0.381249 0.144073 -0.157330 0.338790 0.433277 0.252573 -0.053181 -0.146135 -0.235825 -0.187266 -0.008987 -0.052699 -0.014129 0.00000 -3.46940230e-01 2.14267948e+00 -2.25190144e-02 4.18904156e+02 -4.28568776e+00 2.95735424e+02 -3.83109573e-01 1.38997979e+00 1.20452396e+02 -11.6300 -7.7525 -0.8014 -0.0007 0.0004 0.0006 5.3166 14.3024 26.6626 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.9081 13.7993 26.6566 47.4364 51.3621 58.2947 81.3922 97.5955 105.3429 143.2813 174.7793 182.1938 185.5219 193.9701 210.6200 221.8027 243.0853 254.8573 259.6512 294.4377 305.3564 309.5861 318.0505 345.9500 398.3700 415.6877 416.4025 424.1963 436.5495 464.3419 470.4570 477.8487 498.7862 510.5634 526.0824 558.8897 567.5864 600.8832 608.5119 644.6720 658.6298 661.5304 696.1489 709.3446 732.2238 732.8950 739.2739 780.0718 781.0874 799.8064 803.5223 824.0294 839.7701 864.1046 881.7143 893.0222 922.2210 923.0234 943.4401 946.6795 956.6982 970.4787 984.1028 992.9386 993.7292 1024.6125 1038.7883 1038.9757 1063.2871 1092.2703 1103.3128 1115.0055 1137.1367 1150.3353 1155.3981 1182.0872 1182.6475 1196.3400 1204.1815 1216.6004 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