Gaussian 09 GINC-KIMIK2022 CBGUSER 000262533 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.19809999999984 0 1 AuxInfo=1/0/N:14,9,7,5,4,6,20,21,8,18,19,10,13,16,11,12,15,17,3,2,1/CRV:7.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:46OO1NCCCCCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;;s11;s11;s9;s3s12;s3s11;s1s2s13;s12;s15;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s14;s16;s3;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13762.inp" -scrdir="/scratch/" chk=000262533.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 000262533 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 16 18 18 19 19 20 20 21 10 17 17 15 16 42 5 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 14 32 33 34 35 12 13 16 15 18 17 36 37 38 39 40 19 41 20 43 21 44 21 45 46 1.4686 1.3747 1.2095 1.405 1.4077 1.0004 1.5346 1.5346 1.1073 1.1074 1.5345 1.1072 1.1072 1.5326 1.1078 1.1078 1.5353 1.107 1.107 1.5242 1.1088 1.1091 1.5271 1.1076 1.1076 1.1029 1.1026 1.4446 1.4828 1.3885 1.4368 1.4075 1.5064 1.1165 1.1172 1.0959 1.0957 1.0959 1.4099 1.0815 1.3842 1.0872 1.3832 1.0844 1.4202 1.0881 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 A85 10 15 15 16 5 5 5 6 6 22 4 4 4 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 14 14 32 1 1 1 8 8 34 12 12 13 11 11 15 11 11 11 17 17 36 9 9 9 38 38 39 3 3 12 3 3 11 1 1 2 12 12 20 15 15 21 18 18 21 19 19 20 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 17 16 42 42 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 14 32 33 32 33 33 8 34 35 34 35 35 13 16 16 15 18 18 17 36 37 36 37 37 38 39 40 39 40 40 12 19 19 11 41 41 2 13 13 20 43 43 21 44 44 21 45 45 20 46 46 117.1509 108.475 125.9669 125.553 111.3722 109.8608 109.856 109.925 109.9141 105.7607 111.3856 109.9078 109.9142 109.8429 109.8468 105.792 111.1792 109.7981 109.788 110.0297 110.0134 105.8971 111.4764 109.9814 109.9858 109.7651 109.7667 105.7042 110.8213 110.6917 110.6803 109.6917 109.6355 105.1701 111.7005 109.8689 109.8709 109.6994 109.7011 105.8312 103.4175 107.8074 107.8269 113.7174 113.7636 109.7939 125.2044 107.6832 127.0995 106.804 134.199 118.997 112.6939 110.4932 109.8833 109.8776 108.3592 105.2445 111.6238 111.1818 111.6263 107.4041 107.3671 107.4068 107.6767 130.3133 122.01 109.3611 122.3051 128.3277 121.5298 108.2745 130.1776 118.8012 119.9527 121.2461 117.1652 120.9756 121.8592 121.4348 120.082 118.4832 121.5918 119.8933 118.5149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D117 D118 D119 D120 17 17 17 10 10 16 16 42 42 15 15 42 42 6 6 6 22 22 22 23 23 23 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 13 13 16 16 12 12 12 16 16 16 12 12 13 13 11 11 18 18 11 11 15 15 11 11 36 36 37 37 3 3 12 12 12 12 43 43 15 15 44 44 18 18 45 45 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 10 10 10 17 17 15 15 15 15 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 34 35 2 13 12 19 12 19 11 41 11 41 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 14 32 33 14 32 33 14 32 33 1 34 35 1 34 35 1 34 35 38 39 40 38 39 40 38 39 40 15 18 15 18 17 36 37 17 36 37 3 41 3 41 3 19 3 19 20 43 20 43 1 2 1 2 1 2 21 44 21 44 21 45 21 45 20 46 20 46 19 46 19 46 179.4648 58.7379 -59.746 0.2604 178.8607 0.0211 -179.8993 -179.187 0.8927 -0.0477 -179.2162 179.1644 -0.0041 -179.9961 58.0301 -58.013 -57.9598 -179.9336 64.0233 57.9846 -63.9892 179.9677 -179.9989 58.0043 -58.0297 58.0019 -63.9949 179.9711 -58.0133 179.9899 63.956 179.9972 -58.0159 58.0052 -57.9916 63.9954 -179.9835 57.975 179.962 -64.0169 179.9533 -58.1091 58.0948 -58.1845 63.753 179.957 58.1151 -179.9473 -63.7434 179.9871 58.0103 -58.0326 57.8753 -64.1014 179.8556 -57.8945 -179.8712 64.0858 179.89 -63.4812 63.2154 57.3691 173.9979 -59.3055 -57.6415 58.9873 -174.3162 -60.0813 -179.9939 60.0885 61.9929 -57.9197 -177.8374 177.8408 57.9282 -61.9895 -178.8096 1.1353 -0.0408 179.9042 -149.9908 -26.6415 89.0591 31.4799 154.8292 -89.4702 0.0547 179.1588 178.7934 -2.1025 0.0119 179.9403 -179.943 -0.0146 -179.9468 0.0879 -0.0071 -179.9723 142.3432 -39.2183 18.6523 -162.9092 -95.8404 82.5981 179.9303 -0.0877 0.0197 -179.9983 0.0229 -179.9566 179.9877 0.0082 -0.0038 179.9793 -179.9857 -0.0026 -0.0178 179.9989 179.962 -0.0213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 276 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 46 46 46 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= 15576 NPrTT= 78331 LenC2= 11039 LenP2D= 34230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.06D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00297 0.00306 0.00313 0.00343 0.00354 0.00407 0.00468 0.00652 0.00759 0.01460 0.01598 0.01714 0.01766 0.01923 0.01969 0.02026 0.02068 0.02124 0.02140 0.02192 0.02217 0.02531 0.03412 0.03422 0.03451 0.03483 0.03558 0.03718 0.04175 0.04342 0.04768 0.04772 0.04780 0.04798 0.04808 0.04840 0.04910 0.05481 0.05547 0.05561 0.05592 0.06457 0.08122 0.08318 0.08395 0.08415 0.08417 0.08427 0.10796 0.11106 0.12032 0.12205 0.12246 0.12273 0.12280 0.12374 0.13279 0.13874 0.14889 0.15921 0.15975 0.15995 0.16000 0.16003 0.16006 0.16009 0.16046 0.21641 0.21745 0.21885 0.21906 0.21914 0.21939 0.22002 0.22446 0.22702 0.22941 0.23651 0.24116 0.24523 0.24953 0.26247 0.26638 0.28954 0.28977 0.29002 0.29012 0.29593 0.29786 0.30291 0.31281 0.31753 0.31972 0.32688 0.32736 0.32837 0.32841 0.32846 0.32855 0.32875 0.32878 0.32890 0.32905 0.32914 0.32923 0.33228 0.33373 0.33544 0.34136 0.34149 0.34344 0.34901 0.35052 0.35146 0.35260 0.35487 0.35837 0.36794 0.37527 0.40615 0.41514 0.41746 0.42717 0.43327 0.44661 0.45997 0.47137 0.47597 0.47864 0.48612 0.87849 RFO step: Lambda=-7.09086908D-09. 1 2 3 0.00400806 0.00001492 0.00000000 0.00000360 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 D117 D118 D119 D120 2.82504 2.64281 2.36711 2.64367 2.65321 1.92204 2.92008 2.92002 2.09759 2.09759 2.92013 2.09816 2.09818 2.92312 2.09763 2.09761 2.92129 2.09823 2.09822 2.88790 2.09202 2.09205 2.91777 2.09625 2.09626 2.09008 2.09018 2.74791 2.84779 2.63633 2.72239 2.68470 2.87520 2.09657 2.09666 2.09104 2.08928 2.09104 2.66860 2.05281 2.66193 2.07186 2.66506 2.07106 2.69602 2.07072 2.07080 2.02819 1.91137 2.19174 2.18008 1.97641 1.90728 1.90738 1.90709 1.90713 1.85460 1.97633 1.90783 1.90764 1.90692 1.90689 1.85425 1.96617 1.90610 1.90607 1.91292 1.91345 1.85584 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0.00006 0.00006 0.00008 0.00006 0.00006 -0.00019 -0.00019 -0.00017 -0.00017 -0.00016 -0.00015 -0.00018 -0.00017 -0.00016 -0.00007 -0.00006 -0.00005 -0.00005 -0.00005 -0.00004 -0.00005 -0.00004 -0.00003 0.00008 0.00006 0.00007 0.00006 0.00004 0.00005 0.00005 0.00004 0.00004 0.00007 0.00006 0.00007 0.00006 0.00005 0.00006 0.00006 0.00005 0.00006 -0.00011 -0.00006 -0.00006 -0.00009 -0.00004 -0.00004 -0.00009 -0.00004 -0.00003 0.00004 0.00003 0.00003 0.00004 0.00003 0.00003 0.00005 0.00004 0.00004 -0.00021 -0.00023 -0.00001 -0.00003 -0.00300 -0.00330 -0.00337 -0.00325 -0.00355 -0.00362 -0.00002 -0.00013 0.00020 0.00009 0.00004 0.00000 0.00005 0.00002 0.00000 0.00004 -0.00003 0.00002 0.00513 0.00557 0.00540 0.00584 0.00546 0.00590 -0.00005 -0.00003 -0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 2.82506 2.64280 2.36712 2.64367 2.65321 1.92204 2.92008 2.92002 2.09759 2.09759 2.92012 2.09816 2.09818 2.92311 2.09763 2.09761 2.92129 2.09823 2.09822 2.88791 2.09202 2.09205 2.91777 2.09625 2.09626 2.09008 2.09017 2.74791 2.84777 2.63633 2.72237 2.68471 2.87521 2.09667 2.09657 2.09104 2.08928 2.09104 2.66861 2.05281 2.66192 2.07186 2.66505 2.07106 2.69603 2.07072 2.07080 2.02817 1.91137 2.19174 2.18007 1.97640 1.90726 1.90739 1.90709 1.90714 1.85461 1.97634 1.90784 1.90763 1.90693 1.90688 1.85425 1.96618 1.90607 1.90608 1.91292 1.91346 1.85584 1.97780 1.90853 1.90848 1.90559 1.90556 1.85379 1.95059 1.91722 1.91760 1.90534 1.90552 1.86555 1.97142 1.90499 1.90494 1.91224 1.91222 1.85434 1.86893 1.89347 1.89292 1.96018 1.95991 1.88644 2.15896 1.86339 2.26083 1.87564 2.33192 2.07563 2.04064 1.92943 1.92935 1.86357 1.86367 1.82325 1.93674 1.94717 1.93670 1.88137 1.87768 1.88139 1.86556 2.28211 2.13551 1.90882 2.12983 2.24454 2.13931 1.90646 2.23741 2.07681 2.10774 2.09864 2.05023 2.12380 2.10915 2.11332 2.09064 2.07922 2.11487 2.08480 2.08352 3.13791 1.01851 -1.02652 -0.00168 3.13991 0.00006 -3.14119 3.14113 -0.00013 -0.00003 3.14077 -3.14110 -0.00030 3.14082 1.01048 -1.01224 -1.01219 3.14065 1.11793 1.01050 -1.11984 3.14062 3.13810 1.00824 -1.01453 1.00784 -1.12203 3.13839 -1.01461 3.13871 1.11594 3.14018 -1.01289 1.01014 -1.01215 1.11796 3.14099 1.00964 3.13976 -1.12040 3.13944 -1.02614 1.02137 -1.01775 1.09985 -3.13583 1.01307 3.13066 -1.10501 3.14151 1.00976 -1.00999 1.00975 -1.12199 3.14144 -1.01001 3.14143 1.12168 3.13667 -1.06974 1.06072 1.01221 3.08899 -1.06374 -1.02147 1.05531 -3.09741 -1.04370 3.14121 1.04294 1.08397 -1.01431 -3.11258 3.11188 1.01361 -1.08466 3.14044 -0.00174 0.00005 3.14106 3.13508 -1.01161 0.99852 -0.00801 2.12849 -2.14457 -0.00001 -3.14075 -3.14031 0.00214 -0.00007 3.14122 -3.14118 0.00011 -3.14095 0.00064 0.00001 3.14159 -3.14150 0.00009 0.97142 -2.17017 -0.97126 2.17033 3.14104 -0.00038 -0.00017 3.14159 -0.00006 3.14147 3.14154 -0.00011 0.00011 -3.14141 3.14154 0.00002 0.00000 3.14153 -3.14153 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.020878 0.004008 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -7.084225e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 16 18 18 19 19 20 20 21 10 17 17 15 16 42 5 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 14 32 33 34 35 12 13 16 15 18 17 36 37 38 39 40 19 41 20 43 21 44 21 45 46 1.4949 1.3985 1.2526 1.399 1.404 1.0171 1.5452 1.5452 1.11 1.11 1.5453 1.1103 1.1103 1.5468 1.11 1.11 1.5459 1.1103 1.1103 1.5282 1.107 1.1071 1.544 1.1093 1.1093 1.106 1.1061 1.4541 1.507 1.3951 1.4406 1.4207 1.5215 1.1095 1.1095 1.1065 1.1056 1.1065 1.4122 1.0863 1.4086 1.0964 1.4103 1.096 1.4267 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 A84 A85 10 15 15 16 5 5 5 6 6 22 4 4 4 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 14 14 32 1 1 1 8 8 34 12 12 13 11 11 15 11 11 11 17 17 36 9 9 9 38 38 39 3 3 12 3 3 11 1 1 2 12 12 20 15 15 21 18 18 21 19 19 20 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 17 16 42 42 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 14 32 33 32 33 33 8 34 35 34 35 35 13 16 16 15 18 18 17 36 37 36 37 37 38 39 40 39 40 40 12 19 19 11 41 41 2 13 13 20 43 43 21 44 44 21 45 45 20 46 46 116.2065 109.5135 125.5772 124.9093 113.24 109.2789 109.2849 109.268 109.2702 106.261 113.2355 109.3108 109.2997 109.2584 109.2568 106.2406 112.6531 109.2113 109.2098 109.6024 109.6326 106.332 113.3198 109.35 109.3476 109.1821 109.1811 106.214 111.7615 109.8493 109.8687 109.1681 109.1781 106.888 112.9542 109.1478 109.1456 109.5627 109.5617 106.246 107.0813 108.4865 108.4578 112.3084 112.296 108.0849 123.704 106.7646 129.5314 107.4655 133.6107 118.9238 116.9177 110.555 110.5364 106.784 106.7707 104.4675 110.9671 111.5642 110.9652 107.7946 107.5833 107.7953 106.8889 130.7549 122.3562 109.3674 122.0303 128.6023 122.5737 109.2338 128.1925 118.9928 120.7655 120.2417 117.47 121.6851 120.8449 121.0846 119.7835 119.1318 121.1725 119.4493 119.3781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D116 D117 D118 D119 17 17 17 10 10 16 16 42 42 15 15 42 42 6 6 6 22 22 22 23 23 23 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 13 13 16 16 12 12 12 16 16 16 12 12 13 13 11 11 18 18 11 11 15 15 11 11 36 36 37 37 3 3 12 12 12 12 43 43 15 15 44 44 18 18 45 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 10 10 10 17 17 15 15 15 15 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 34 35 2 13 12 19 12 19 11 41 11 41 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 14 32 33 14 32 33 14 32 33 1 34 35 1 34 35 1 34 35 38 39 40 38 39 40 38 39 40 15 18 15 18 17 36 37 17 36 37 3 41 3 41 3 19 3 19 20 43 20 43 1 2 1 2 1 2 21 44 21 44 21 45 21 45 20 46 20 46 19 46 19 179.8047 58.3752 -58.7967 -0.1311 179.8456 0.0064 -179.9765 179.983 0.0001 -0.0041 179.9447 -179.9809 -0.0321 179.9505 57.8921 -58.0013 -57.999 179.9426 64.0492 57.8927 -64.1657 179.9409 179.8113 57.7786 -58.1185 57.7547 -64.278 179.8249 -58.1227 179.8446 63.9475 179.9232 -58.0304 57.8799 -57.9891 64.0572 179.9675 57.851 179.8974 -64.1923 179.8725 -58.7971 58.5161 -58.316 63.0143 -179.6724 58.0414 179.3717 -63.315 179.9912 57.8515 -57.8721 57.8512 -64.2884 179.988 -57.8727 179.9877 64.2641 179.7239 -61.288 60.7781 58.0001 176.9882 -60.9457 -58.521 60.4671 -177.4668 -59.802 179.976 59.7544 62.1046 -58.1174 -178.339 178.295 58.073 -62.1486 179.9462 -0.0862 0.0038 179.9714 179.7992 -57.7718 57.4039 -0.2724 122.1566 -122.6677 0.0001 -179.9444 -179.9377 0.1178 -0.0063 179.9784 -179.9795 0.0052 -179.9627 0.034 0.002 179.9987 -180.289 -0.314 55.3488 -124.6762 -55.9623 124.0127 179.9716 -0.0203 -0.0091 179.9991 -0.005 179.9919 179.9983 -0.0048 0.0059 -179.9903 179.9979 0.0017 0.001 179.9972 -179.996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:14,9,7,5,4,6,20,21,8,18,19,10,13,16,11,12,15,17,3,2,1/CRV:7.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:46OO1NCCCCCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;;s11;s11;s9;s3s12;s3s11;s1s2s13;s12;s15;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s14;s16;s3;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.256473 0.000000 5.550689 4.293553 0.000000 4.878372 6.571773 10.250554 0.000000 6.222510 7.682502 11.499314 1.534621 0.000000 3.740686 5.163063 9.011543 1.534613 2.535068 0.000000 7.413037 9.054194 12.748669 2.535140 1.534454 3.899747 0.000000 2.349221 4.158859 7.781083 2.530512 3.896027 1.532634 5.065651 0.000000 8.736777 10.211726 14.005984 3.901405 2.537031 5.072099 1.535252 6.394129 0.000000 1.468644 2.691579 6.577398 3.881385 5.051557 2.516489 6.377887 1.524165 7.588587 0.000000 3.563776 2.989823 2.281486 8.374986 9.724650 7.239419 10.896271 5.869959 12.232162 4.823422 0.000000 4.689107 4.408222 2.294438 9.326720 10.729239 8.315798 11.805995 6.891995 13.190091 6.018980 1.444623 0.000000 2.336178 2.466361 3.723276 7.157324 8.543196 6.076257 9.680967 4.650308 11.042794 3.718635 1.482773 2.599098 0.000000 9.947174 11.557663 15.257919 5.069425 3.897246 6.394619 2.534291 7.599937 1.527060 8.894692 13.422224 14.304832 12.209003 0.000000 5.769047 5.024401 1.405039 10.430103 11.771641 9.330984 12.912042 7.985780 14.247099 6.974468 2.313310 1.436785 3.749942 15.410896 0.000000 4.273210 2.922250 1.407655 9.028356 10.267907 7.752543 11.544137 6.532393 12.793000 5.274012 1.388452 2.287634 2.571012 14.065660 2.282351 0.000000 1.374711 1.209486 4.338066 6.172226 7.444622 4.917919 8.704041 3.649922 9.977468 2.426808 2.488233 3.815383 1.506383 11.236250 4.732528 2.991860 0.000000 5.227333 5.464785 3.617221 9.557892 11.025566 8.733505 11.961317 7.247775 13.406936 6.634479 2.627351 1.407486 3.286984 14.410650 2.450714 3.680575 4.648364 0.000000 7.052315 6.423786 2.554457 11.602042 12.962949 10.571268 14.047210 9.209504 15.402290 8.281129 3.663029 2.489933 5.034910 16.519404 1.409913 3.666705 6.092871 2.866653 0.000000 6.574198 6.731614 4.155052 10.791795 12.257667 10.012821 13.148700 8.540430 14.599320 7.957701 3.814709 2.402973 4.650288 15.562657 2.771204 4.620492 5.983131 1.384209 2.447053 0.000000 7.369283 7.137501 3.742196 11.741872 13.162512 10.854103 14.133051 9.429484 15.543292 8.687549 4.215239 2.803030 5.368310 16.567599 2.383636 4.613570 6.593052 2.446080 1.383169 1.420156 0.000000 4.987195 6.822297 10.498622 1.107347 2.176223 2.177038 2.765850 2.762087 4.194793 4.177759 8.488381 9.417428 7.166743 5.189340 10.608558 9.247601 6.312617 9.558047 11.778325 10.808976 11.844137 0.000000 4.987745 6.817656 10.173449 1.107408 2.176207 2.176945 2.765996 2.762035 4.194894 4.177169 8.316716 9.135131 7.172564 5.189397 10.243054 9.037726 6.309740 9.261563 11.332981 10.422426 11.390526 1.765995 0.000000 6.424059 7.700254 11.433433 2.176715 1.107201 2.766922 2.175738 4.191609 2.767853 5.172075 9.812624 10.818863 8.745236 4.189711 11.766561 10.249731 7.569428 11.188814 12.944216 12.389916 13.208854 3.093717 2.539977 0.000000 6.423594 7.704209 11.723633 2.176778 1.107174 2.766876 2.175767 4.191630 2.767772 5.172438 9.958500 11.058270 8.740443 4.189814 12.086057 10.435167 7.571746 11.435506 13.335863 12.716883 13.602009 2.540328 3.093762 1.766056 0.000000 4.066776 5.195957 9.296923 2.175722 2.765233 1.107761 4.192717 2.176951 5.190407 2.751485 7.551283 8.736864 6.351064 6.576063 9.725411 7.973516 5.108847 9.246200 11.026174 10.570627 11.383800 2.539665 3.093752 3.089558 2.534280 0.000000 4.067399 5.190003 8.927627 2.175648 2.765307 1.107837 4.192748 2.176799 5.190528 2.750707 7.357480 8.431296 6.357552 6.576061 9.324768 7.728842 5.105304 8.938779 10.548404 10.174295 10.910286 3.093770 2.539164 2.534368 3.089646 1.768256 0.000000 7.486903 9.235647 12.688273 2.767986 2.177360 4.195763 1.107000 5.186659 2.175290 6.563547 10.853008 11.656693 9.693638 2.765545 12.762927 11.552957 8.803524 11.727295 13.827319 12.848685 13.843994 3.090188 2.536484 2.540554 3.093798 4.735805 4.393978 0.000000 7.486440 9.238939 12.950144 2.767960 2.177399 4.195732 1.106977 5.186612 2.175293 6.563814 10.984907 11.878966 9.689237 2.765712 13.057771 11.717626 8.805472 11.962583 14.194258 13.163889 14.219201 2.536333 3.090378 3.093807 2.540795 4.394067 4.735817 1.764716 0.000000 2.556085 4.535475 8.092879 2.774896 4.203864 2.186194 5.198144 1.108837 6.590853 2.165998 6.017580 7.000653 4.651432 7.693680 8.204361 6.820313 3.871324 7.234026 9.417291 8.548280 9.542847 2.543649 3.095296 4.745342 4.405446 2.551866 3.102511 5.377282 5.079975 0.000000 2.557675 4.529101 7.667897 2.774716 4.203692 2.186252 5.197917 1.109105 6.590660 2.165478 5.773957 6.617360 4.660784 7.693381 7.727561 6.534152 3.867176 6.838755 8.855768 8.055424 8.975380 3.095063 2.543250 4.405183 4.745265 3.102730 2.551572 5.079726 5.376997 1.761614 0.000000 8.881888 10.225473 13.952268 4.196299 2.768800 5.192375 2.177101 6.578892 1.107642 7.669779 12.302595 13.263460 11.200250 2.167741 14.243234 12.778765 10.071345 13.541879 15.386843 14.710885 15.582881 4.736806 4.395143 2.537316 3.091587 5.370741 5.071683 2.539388 3.093046 6.949281 6.721413 0.000000 8.881666 10.228658 14.191354 4.196415 2.769003 5.192537 2.177118 6.579016 1.107630 7.670199 12.419441 13.459651 11.196597 2.167754 14.508562 12.928229 10.073233 13.746557 15.718035 14.987483 15.917756 4.395165 4.737010 3.092063 2.537466 5.071746 5.371177 3.093059 2.539319 6.721675 6.949256 1.767229 0.000000 2.089057 2.645748 6.344370 4.263381 5.275029 2.844846 6.658505 2.211767 7.774570 1.102947 4.880588 6.058921 4.053838 9.127478 6.845986 5.122568 2.680788 6.789137 8.132258 8.045966 8.639836 4.795165 4.449206 5.160422 5.461360 3.177776 2.626284 6.780543 7.012130 3.112678 2.549871 7.697647 7.902894 0.000000 2.089073 2.656264 6.864932 4.263055 5.273791 2.843261 6.657966 2.212081 7.773431 1.102631 5.175230 6.487571 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9.132809 9.143827 12.000451 11.987251 7.029987 7.043980 13.827406 13.816007 7.013750 7.006515 2.875924 2.868410 14.565037 15.642891 14.553611 5.217754 5.455495 0.000000 8.294840 7.136193 2.903880 13.299210 14.625517 12.052877 15.879606 10.726100 17.202215 9.518849 4.526978 3.497373 5.976456 18.455269 2.195712 4.226982 7.063151 3.979885 1.095956 3.467036 2.185167 13.334676 13.336469 14.716071 14.715036 12.162861 12.161656 15.912620 15.910426 10.762624 10.762869 17.277242 17.275353 9.583696 9.588639 6.315995 6.315029 18.523112 19.380593 18.520906 5.087443 2.885105 5.076153 0.000000 7.575029 7.701529 5.271434 12.135624 13.642801 11.279120 14.589005 9.748881 16.074515 9.062069 4.790420 3.433650 5.403803 17.073169 3.895901 5.697121 6.921394 2.172192 3.452364 1.095779 2.181337 11.951278 11.966090 13.934730 13.922080 11.617414 11.628356 14.450352 14.436483 9.516216 9.529305 16.321168 16.308939 9.423283 9.416874 5.247754 5.241517 16.996885 18.111311 16.984517 6.775600 6.029125 2.505128 4.357660 0.000000 8.856197 8.323182 4.700156 13.733637 15.177001 12.682344 16.271777 11.218688 17.697726 10.261874 5.352767 3.929533 6.487905 18.815516 3.410868 5.685807 7.878377 3.451867 2.170106 2.184057 1.095820 13.642755 13.651557 15.376499 15.368991 12.913338 12.918790 16.204518 16.195901 11.102373 11.109349 17.867171 17.859442 10.479395 10.478243 6.565591 6.561777 18.798544 19.811377 18.790648 6.728086 5.080534 4.353042 2.511002 2.497698 0.000000 1.3141805 0.0572938 0.0550718 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= 236 236 236 236 236 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 15576 NPrTT= 78331 LenC2= 10736 LenP2D= 33376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.66D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 230 230 231 231 231 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -904.448965128666 -904.524425135485 -0.075460006820 -904.805817331498 -0.281392196013 -903.851126882488 0.954690449010 -904.819535717388 -0.968408834899 -904.920343940407 -0.100808223019 -904.922537511422 -0.002193571015 -904.922775809818 -0.000238298396 -904.922847491310 -0.000071681493 -904.922852060300 -0.000004568989 -904.922936639099 -0.000084578799 -904.922936970447 -0.000000331348 -904.922936919247 0.000000051200 -904.922937107847 -0.000000188600 -904.922937116913 -0.000000009066 -904.922937117632 -0.000000000719 -904.922937117718 -0.000000000086 -904.922937117724 -0.000000000006 -904.922937118 18 9.010719180099e+02 -5.070072706982e+03 1.782409048453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753637. IVT= 224562 IEndB= 224562 NGot= 939524096 MDV= 363660120 LenX= 363660120 LenY= 363592079 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.28970594e-01 7.13719643e-02 2.36086358e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001821459 -0.011193206 -0.011857412 -0.011236685 0.044028303 0.050419527 0.011966753 -0.008053738 -0.018129834 0.000680476 0.003592923 0.004487061 -0.000780676 -0.003817409 -0.004661503 -0.000497601 -0.002595419 -0.003132257 0.002001606 0.003334008 0.004449659 0.001062491 0.002076923 0.003029526 0.000991172 -0.000478038 -0.000280338 0.000221972 -0.004765160 -0.005962413 -0.008598170 -0.001757238 0.002605199 -0.002771400 0.008775062 0.010456588 -0.000681994 -0.002684073 -0.014594271 0.006093443 0.000060105 0.001580750 -0.001573223 0.003707814 0.005453310 -0.007728378 -0.001468084 0.003885515 0.007695199 -0.034031983 -0.045756190 0.011900946 0.005639028 -0.002493470 0.004873398 0.013710870 0.011728241 -0.010374445 -0.010563354 -0.003780820 -0.004750786 -0.013528006 -0.011505433 0.000206223 0.001577026 -0.001041900 -0.000370761 -0.001188797 0.001331842 -0.000319095 -0.001528996 0.001224183 0.000302108 0.001471904 -0.001283091 0.000566329 0.001031372 -0.001037618 0.000077214 -0.001280857 0.000866616 -0.000353057 -0.001647167 0.001349574 0.000331706 0.001644947 -0.001443624 0.000113771 0.002582086 0.001732819 -0.000138119 0.001509920 0.002760675 -0.001051159 -0.000751799 0.000736017 -0.000666549 0.001057901 -0.000775099 0.003587216 0.001227924 0.002538801 0.003857542 0.001816561 0.002461312 0.000544875 0.007681019 0.005334373 0.002884504 -0.001047885 0.002588488 -0.002010632 -0.006499340 0.000737409 0.006637105 0.000639498 0.002381518 -0.000210230 0.002099471 -0.006530636 0.000785529 0.002936076 0.002543181 -0.008512592 0.004524439 0.011724371 0.003820406 -0.001672207 -0.004943020 -0.006453267 -0.000095254 0.004679771 -0.000108173 -0.003610838 -0.003930408 -0.003836453 -0.002466328 0.000053013 0.050419527 0.009100337 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -904.934245415772 -904.934345358973 -0.000099943201 -904.934320509679 0.000024849294 -904.934320669936 -0.000000160257 -904.934320696345 -0.000000026409 -904.934320781744 -0.000000085399 -904.934320795183 -0.000000013440 -904.934320796661 -0.000000001477 -904.934320796803 -0.000000000142 -904.934320796853 -0.000000000050 -904.934320797 10 9.002522288925e+02 -5.014372511582e+03 1.755035073370e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753637. IVT= 224562 IEndB= 224562 NGot= 939524096 MDV= 363660120 LenX= 363660120 LenY= 363592079 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.801656 -18.760475 -14.036536 -10.029090 -9.951775 -9.931966 -9.922477 -9.919223 -9.901052 -9.899023 -9.898800 -9.897501 -9.896979 -9.896177 -9.895634 -9.891973 -9.891117 -9.888065 -9.887844 -9.886221 -9.879028 -1.004883 -0.927734 -0.890235 -0.756913 -0.738877 -0.729737 -0.714340 -0.687499 -0.669880 -0.661095 -0.642092 -0.628589 -0.585364 -0.558595 -0.542993 -0.531227 -0.522339 -0.514572 -0.510794 -0.488868 -0.478820 -0.445073 -0.444769 -0.425277 -0.423402 -0.415370 -0.411197 -0.403808 -0.391141 -0.382450 -0.379831 -0.376305 -0.368281 -0.367530 -0.356788 -0.355097 -0.351040 -0.341660 -0.333061 -0.325469 -0.320706 -0.315471 -0.308276 -0.299856 -0.293949 -0.293484 -0.290409 -0.288587 -0.280249 -0.280215 -0.273293 -0.265648 -0.255526 -0.236829 -0.225934 -0.194696 -0.173968 -0.043988 -0.038391 -0.005310 0.031641 0.049199 0.059053 0.080594 0.082219 0.089666 0.096860 0.103526 0.104809 0.116214 0.123857 0.124353 0.129549 0.136143 0.136339 0.140689 0.146496 0.151128 0.153699 0.159889 0.160906 0.163194 0.168663 0.177040 0.177960 0.180572 0.182627 0.185163 0.193371 0.196982 0.201792 0.203410 0.210100 0.210608 0.213494 0.221773 0.222557 0.229372 0.230564 0.239611 0.242135 0.248794 0.251145 0.262462 0.264702 0.275357 0.279358 0.279883 0.288020 0.296272 0.300237 0.301884 0.305347 0.307301 0.312945 0.320579 0.325631 0.327062 0.336366 0.347857 0.356774 0.357941 0.359518 0.366483 0.368516 0.372650 0.375458 0.376312 0.382904 0.384147 0.402515 0.404127 0.414831 0.416422 0.422201 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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 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13241 0.85926 0.95077 0.90455 0.97377 1.22100 1.21859 0.15464 0.42609 0.42321 1.13252 0.85918 0.97447 0.86191 1.31319 1.03287 1.03441 0.44754 0.30159 0.29486 1.15912 0.83116 0.82475 0.72867 0.98083 1.07533 1.06606 0.13440 0.31717 0.30000 1.17431 0.81422 0.72374 0.61969 0.85783 0.89715 0.89674 0.04670 0.17404 0.17316 1.17431 0.81422 0.72377 0.61866 0.85876 0.89663 0.89630 0.04726 0.17107 0.17059 1.17430 0.81424 0.72276 0.62185 0.85420 0.89999 0.89938 0.05489 0.16825 0.16738 1.17432 0.81424 0.72492 0.61193 0.85852 0.89561 0.89534 0.03947 0.16933 0.16882 1.17427 0.81421 0.72435 0.61740 0.85464 0.90780 0.90690 0.05588 0.16976 0.16838 1.17431 0.81428 0.72448 0.60721 0.85293 0.89808 0.89784 0.05171 0.16800 0.16769 1.17444 0.81412 0.74764 0.62243 0.73306 0.92310 0.91872 0.02524 0.16456 0.16097 1.17426 0.81404 0.74054 0.38384 0.88296 0.86959 0.87211 -0.15719 0.06330 0.04280 1.17430 0.81384 0.74825 0.48248 0.89238 0.86406 0.87021 -0.11521 0.08813 0.07243 1.17418 0.81412 0.72049 0.69701 0.86700 0.92358 0.92144 0.10200 0.19678 0.19619 1.17426 0.81436 0.72495 0.68438 0.88788 0.90545 0.90544 0.17573 0.21166 0.21159 1.17433 0.81396 0.75978 0.30985 0.95289 0.82080 0.81974 -0.09681 0.11041 0.09933 1.17437 0.81410 0.75271 0.55180 0.80073 0.89000 0.89874 0.08095 0.21545 0.21259 1.17467 0.81389 0.80512 0.25562 0.84408 0.78619 0.79296 0.05141 0.11068 0.10606 1.17436 0.81405 0.74895 0.55399 0.93070 0.83922 0.84714 0.13116 0.18197 0.17228 1.17433 0.81416 0.74612 0.52834 0.91215 0.85569 0.86273 0.10079 0.18392 0.17414 1.17440 0.81416 0.75124 0.52534 0.90453 0.84724 0.85587 -0.02563 0.20870 0.20319 1.17441 0.81419 0.75370 0.52331 0.92977 0.83237 0.83988 0.11330 0.12577 0.11107 0.51356 0.29194 0.51355 0.29181 0.51349 0.29616 0.51349 0.29623 0.51332 0.29196 0.51332 0.29192 0.51346 0.29809 0.51346 0.29814 0.51209 0.27509 0.51212 0.27508 0.51414 0.29064 0.51414 0.29065 0.51309 0.26090 0.51313 0.26112 0.50311 0.24073 0.50310 0.24088 0.51090 0.27921 0.51135 0.27281 0.51090 0.27922 0.50775 0.18983 0.49414 0.20173 0.51681 0.25382 0.51509 0.25846 0.51647 0.26483 0.51624 0.26387 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 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.264283 -0.252550 -0.417487 -0.377575 -0.371570 -0.377241 -0.352508 -0.393602 -0.356537 -0.284286 0.313756 0.109135 -0.612780 -0.695708 0.235714 -0.391438 0.259316 -0.393820 -0.352380 -0.259024 -0.217769 0.194508 0.194632 0.190344 0.190277 0.194725 0.194759 0.188447 0.188399 0.212819 0.212797 0.195215 0.195207 0.226005 0.225755 0.256164 0.256022 0.209884 0.215836 0.209876 0.302424 0.304132 0.229368 0.226444 0.218701 0.219894 0.00000 4.98268802e-01 1.52151571e-01 1.69611038e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2665 0.3867 0.4311 1.3926 -111.0033 -126.5286 -125.9637 -5.6033 -5.7976 3.8463 10.1619 -5.3634 -4.7985 -5.6033 -5.7976 3.8463 -224.5949 8.6446 -4.3992 -44.6425 57.9497 55.8774 -48.9219 -0.1163 -3.8169 -45.7384 -23583.1419 -639.5158 -683.6657 -316.6656 -426.5372 -143.6407 -218.1910 -245.6532 -213.3863 -4147.9409 -4127.8276 -198.6727 142.5690 -74.1287 -39.2009 0 -904.9343208 7.311E-9 4.024E-6 7.5551484,-3.9875545,-3.567594,-4.1659227,-4.3104033,2.8596271 C01 [X(C18H25N1O2)] 0.4982688 0.1521516 0.169611 @ -0.000007656 0.000011093 -0.000014750 0.000007406 0.000005288 0.000003292 -0.000003284 -0.000000072 -0.000001119 0.000001068 -0.000001065 0.000000155 0.000000125 -0.000001388 -0.000000615 -0.000004943 -0.000001480 -0.000001582 -0.000002214 -0.000000939 -0.000000750 0.000003418 -0.000000065 0.000000613 0.000002740 -0.000001362 -0.000001868 0.000005012 -0.000008075 0.000014472 0.000008964 -0.000005027 0.000013573 -0.000006254 0.000006224 0.000003531 -0.000006554 0.000003108 -0.000002966 0.000000316 0.000000692 -0.000000756 0.000007844 -0.000000577 0.000003204 -0.000003624 0.000011656 -0.000006811 0.000001897 -0.000010224 0.000004464 -0.000002988 -0.000003293 -0.000002333 -0.000005506 -0.000003892 -0.000003575 0.000008239 -0.000001916 0.000000944 -0.000002183 0.000006896 0.000007269 -0.000000074 -0.000001509 -0.000001584 0.000000558 0.000000537 0.000000598 0.000001108 0.000000008 -0.000001364 -0.000000986 0.000000600 -0.000002585 0.000001005 0.000001149 -0.000001348 0.000000963 0.000000398 -0.000001180 0.000001378 -0.000000903 0.000000199 -0.000000480 -0.000001776 -0.000001427 0.000001027 -0.000000935 -0.000001075 -0.000001900 0.000001339 0.000000397 -0.000000090 -0.000000200 -0.000001871 -0.000001065 -0.000000561 -0.000002364 -0.000001197 0.000005729 -0.000001418 0.000000851 0.000000504 -0.000006057 -0.000003864 -0.000001119 0.000000942 0.000005256 -0.000005007 0.000000372 0.000000067 -0.000002065 -0.000000228 -0.000000253 -0.000001590 -0.000001565 -0.000002196 -0.000002405 -0.000002005 -0.000001542 -0.000001095 0.000000593 0.000001925 0.000001869 0.000000827 0.000000187 0.000000723 0.000001947 0.000000954 0.000002180 0.000001217 -0.000003169 -0.000000676 0.000003271 -0.000000289 -0.000000777 0.000001316 262.19809999999984 AuxInfo=1/0/N:14,9,7,5,4,6,20,21,8,18,19,10,13,16,11,12,15,17,3,2,1/CRV:7.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:46OO1NCCCCCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;;s11;s11;s9;s3s12;s3s11;s1s2s13;s12;s15;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s14;s16;s3;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000262533 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:14,9,7,5,4,6,20,21,8,18,19,10,13,16,11,12,15,17,3,2,1/CRV:7.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:46OO1NCCCCCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;;s11;s11;s9;s3s12;s3s11;s1s2s13;s12;s15;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s14;s16;s3;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14792.inp" -scrdir="/scratch/" chk=000262533-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 000262533 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 1 1 1 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 (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| 0.000114 0.000031 0.061410 0.025499 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.252827e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1454.1508836321 260 604 260 78 78 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 46 46 46 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 0 262.19809999999984 AuxInfo=1/0/N:14,9,7,5,4,6,20,21,8,18,19,10,13,16,11,12,15,17,3,2,1/CRV:7.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:46OO1NCCCCCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;;s11;s11;s9;s3s12;s3s11;s1s2s13;s12;s15;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s14;s16;s3;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326199 0.000000 5.816417 4.315735 0.000000 5.004411 6.665176 10.754164 0.000000 6.363394 7.774060 11.990844 1.545242 0.000000 3.829804 5.219263 9.410899 1.545210 2.580651 0.000000 7.584777 9.180391 13.323915 2.580629 1.545265 3.963225 0.000000 2.431544 4.242175 8.200535 2.573246 3.959030 1.546848 5.153854 0.000000 8.925570 10.343607 14.572832 3.964616 2.582415 5.163066 1.545881 6.503416 0.000000 1.494948 2.747981 6.866476 3.928369 5.126428 2.545778 6.472323 1.528213 7.708841 0.000000 3.767879 2.999816 2.283997 8.772240 10.109088 7.544685 11.352654 6.199146 12.681713 5.030530 0.000000 4.992149 4.453933 2.281127 9.958486 11.352806 8.818648 12.527889 7.402259 13.905594 6.354407 1.454129 0.000000 2.381745 2.498158 3.759822 7.356707 8.741938 6.210448 9.931369 4.794132 11.297233 3.777508 1.506984 2.611027 0.000000 10.160498 11.720782 15.893130 5.156564 3.960598 6.503905 2.575943 7.729762 1.544018 9.033271 13.928362 15.095804 12.503371 0.000000 6.100833 5.077181 1.398970 11.105154 12.440799 9.872681 13.685289 8.532348 15.014851 7.347333 2.333960 1.440628 3.784062 16.260745 0.000000 4.470678 2.922989 1.404017 9.368139 10.590489 8.011343 11.933075 6.824824 13.172028 5.468661 1.395084 2.287145 2.625562 14.499625 2.289229 0.000000 1.398517 1.252621 4.467639 6.290099 7.567739 4.991113 8.864775 3.732981 10.148116 2.457084 2.581076 3.949973 1.521493 11.437841 4.890433 3.096502 0.000000 5.549532 5.529454 3.617905 10.318833 11.785798 9.336853 12.839982 7.839095 14.282526 7.012416 2.642480 1.420683 3.278015 15.374778 2.464444 3.692690 4.781322 0.000000 7.425181 6.489211 2.555528 12.419882 13.784321 11.226864 14.995911 9.852492 16.350650 8.716671 3.686208 2.499431 5.064806 17.568172 1.412163 3.675619 6.264403 2.883942 0.000000 6.957976 6.829655 4.176705 11.706898 13.182405 10.743229 14.215087 9.241035 15.668263 8.418364 3.856293 2.437740 4.669547 16.739032 2.800351 4.655265 6.157200 1.408633 2.471277 0.000000 7.774953 7.235210 3.767930 12.676119 14.108677 11.603535 15.223511 10.149672 16.638337 9.172122 4.258589 2.833911 5.401487 17.774689 2.412564 4.648269 6.783255 2.468769 1.410289 1.426671 0.000000 5.112278 6.928137 10.879604 1.109996 2.180016 2.179847 2.809694 2.797492 4.252068 4.217584 8.830832 9.947643 7.384688 5.273754 11.144714 9.516543 6.438710 10.213861 12.423754 11.580390 12.603637 0.000000 5.116856 6.926057 10.877598 1.109999 2.180098 2.179880 2.808958 2.800438 4.252416 4.218193 8.833956 9.953692 7.390745 5.273530 11.147248 9.514225 6.440912 10.225050 12.427668 11.592058 12.611780 1.776005 0.000000 6.557582 7.775462 12.027674 2.180656 1.110299 2.809532 2.179997 4.250819 2.811428 5.246180 10.235388 11.519772 8.922486 4.250058 12.549690 10.627977 7.679725 12.027750 13.910938 13.428688 14.300113 3.095934 2.536280 0.000000 6.554477 7.778221 12.030233 2.180519 1.110308 2.810216 2.179982 4.249226 2.810324 5.246408 10.233241 11.514974 8.917905 4.249415 12.548003 10.630814 7.678518 12.018463 13.907948 13.418815 14.293267 2.535234 3.095900 1.776257 0.000000 4.140776 5.226134 9.462260 2.179129 2.806955 1.110018 4.249415 2.185629 5.278695 2.779957 7.711687 9.028105 6.457312 6.682050 10.008938 8.065721 5.158674 9.630747 11.379920 11.033961 11.829098 2.535128 3.094678 3.129869 2.579076 0.000000 4.142903 5.221306 9.457238 2.179100 2.809592 1.110005 4.250633 2.186010 5.281729 2.778249 7.711965 9.031166 6.460631 6.684043 10.008508 8.060328 5.158388 9.638576 11.380798 11.042130 11.833982 3.094629 2.532886 2.581213 3.135358 1.776853 0.000000 7.661293 9.373074 13.425428 2.811199 2.181209 4.252644 1.110333 5.272859 2.179573 6.653902 11.402230 12.525974 9.958497 2.801585 13.721281 12.049776 8.974170 12.766737 15.004210 14.122673 15.171924 3.135487 2.582346 2.535925 3.096412 4.785426 4.443517 0.000000 7.657411 9.374514 13.426658 2.809983 2.181177 4.252336 1.110331 5.270383 2.179557 6.653128 11.399071 12.520205 9.953080 2.801736 13.718493 12.051244 8.972035 12.756456 15.000128 14.111717 15.164010 2.581825 3.132313 3.096396 2.536787 4.444342 4.786231 1.775994 0.000000 2.642817 4.635379 8.355804 2.814064 4.255291 2.186597 5.282680 1.107049 6.691020 2.161474 6.275155 7.382050 4.831930 7.818306 8.576725 7.018578 3.971501 7.696871 9.850739 9.076722 10.053945 2.581839 3.138829 4.791776 4.446926 2.541110 3.102357 5.464768 5.163656 0.000000 2.647345 4.632835 8.352292 2.812161 4.256101 2.186858 5.281798 1.107065 6.692143 2.161615 6.277030 7.386846 4.837438 7.818167 8.577768 7.014659 3.973120 7.706929 9.853084 9.086856 10.060422 3.130893 2.582929 4.452243 4.791106 3.102297 2.543860 5.165262 5.458645 1.778543 0.000000 9.062927 10.342482 14.601062 4.250489 2.808371 5.278858 2.178353 6.682892 1.109288 7.786780 12.780555 14.040229 11.435465 2.182087 15.103158 13.200080 10.229771 14.480895 16.455523 15.874125 16.799022 4.784470 4.443779 2.580490 3.130862 5.454709 5.161701 2.533370 3.093427 7.042168 6.816680 0.000000 9.059765 10.343968 14.602350 4.249764 2.808497 5.278764 2.178326 6.681047 1.109292 7.786273 12.777865 14.035190 11.430860 2.182078 15.100753 13.201580 10.228040 14.471907 16.451921 15.864449 16.791967 4.441646 4.784137 3.132839 2.579421 5.158497 5.459494 3.093422 2.533156 6.811396 7.041499 1.774699 0.000000 2.122902 2.690360 6.859761 4.275007 5.312295 2.838417 6.715439 2.200438 7.857140 1.106024 5.206008 6.573597 4.106540 9.229442 7.456186 5.470591 2.713300 7.338500 8.840925 8.725019 9.388785 4.804278 4.459641 5.197361 5.496855 3.169908 2.616209 6.835845 7.065443 3.101721 2.535677 7.777811 7.980387 0.000000 2.122570 2.697296 6.868479 4.273432 5.307278 2.834219 6.712569 2.200323 7.851721 1.106074 5.209278 6.574192 4.106103 9.225691 7.460374 5.479935 2.715914 7.334502 8.843907 8.721049 9.388033 4.461741 4.803580 5.487987 5.192306 2.613273 3.160466 7.063577 6.835645 2.538432 3.101910 7.972603 7.771710 1.790589 0.000000 2.564902 3.183193 4.348783 7.284394 8.715504 6.258532 9.823952 4.792954 11.229567 3.989170 2.162394 2.917309 1.109457 12.375043 4.187364 3.343673 2.126198 3.265364 5.353288 4.637261 5.513908 7.357199 7.151519 8.859918 9.027073 6.686979 6.455925 9.727696 9.878744 4.900557 4.580379 11.340123 11.469949 4.222034 4.575782 0.000000 2.569539 3.179920 4.350180 7.290558 8.718030 6.261032 9.829391 4.799367 11.231995 3.990902 2.162195 2.914699 1.109505 12.379836 4.186532 3.346006 2.126056 3.259797 5.351539 4.632012 5.510287 7.151507 7.374932 9.034079 8.852908 6.449457 6.692659 9.894182 9.727636 4.581113 4.918341 11.476927 11.333856 4.577988 4.217664 1.754125 0.000000 10.257189 11.908698 16.016394 5.314807 4.283026 6.720750 2.842608 7.848916 2.197981 9.201762 14.008239 15.134531 12.564958 1.106531 16.330559 14.633669 11.561353 15.355059 17.615228 16.702197 17.771504 5.494702 5.197364 4.472259 4.813596 7.069075 6.842136 2.615020 3.164118 7.982935 7.780282 2.547974 3.108348 9.353124 9.520136 12.339307 12.472139 0.000000 11.091869 12.548162 16.770437 6.097264 4.780886 7.359591 3.539762 8.662107 2.204809 9.904354 14.855813 16.055711 13.453076 1.105599 17.189768 15.370809 12.335808 16.379327 18.514443 17.752647 18.761981 6.263695 6.264046 4.939337 4.938179 7.460875 7.463820 3.818438 3.818341 8.788946 8.789928 2.530858 2.530565 10.050231 10.045019 13.351279 13.354204 1.787317 0.000000 10.253949 11.909661 16.017189 5.313811 4.282836 6.720337 2.842206 7.846914 2.197955 9.200963 14.005337 15.129364 12.560290 1.106530 16.327886 14.634651 11.559413 15.346019 17.611389 16.692421 17.764299 5.196552 5.492510 4.814015 4.472222 6.841405 7.070605 3.163257 2.614737 7.778376 7.978738 3.108343 2.548221 9.522959 9.351174 12.458981 12.339313 1.785662 1.787325 0.000000 4.355570 2.359916 2.183833 9.014211 10.132586 7.578831 11.538902 6.545021 12.699145 5.087182 2.239946 3.351816 3.048185 14.080603 3.317469 1.086301 2.965469 4.737838 4.661995 5.739701 5.708674 9.238690 9.232683 10.107804 10.114208 7.555091 7.545639 11.711920 11.716578 6.841267 6.833613 12.677241 12.681727 4.973175 4.986831 3.818719 3.822181 14.259140 14.903932 14.262817 0.000000 6.621566 4.889605 1.017100 11.477702 12.652993 10.083604 14.029123 8.953358 15.228069 7.556983 3.258788 3.266454 4.696028 16.585957 2.155756 2.154115 5.238798 4.548618 2.922689 4.937787 4.285937 11.642813 11.638282 12.644262 12.649280 10.080023 10.072406 14.162410 14.165926 9.154715 9.148803 15.218714 15.222159 7.474490 7.485555 5.303009 5.304979 16.736017 17.431726 16.738809 2.563691 0.000000 5.105295 5.543457 4.475174 9.639955 11.141660 8.775696 12.112431 7.243961 13.587211 6.599056 2.986556 2.194062 3.088836 14.615808 3.467906 4.260984 4.598258 1.096381 3.980239 2.177606 3.461294 9.481536 9.496267 11.435625 11.423486 9.132809 9.143827 12.000452 11.987252 7.029987 7.043981 13.827406 13.816007 7.013750 7.006515 2.875925 2.868410 14.565038 15.642891 14.553612 5.217754 5.455495 0.000000 8.294840 7.136193 2.903880 13.299210 14.625517 12.052876 15.879605 10.726100 17.202215 9.518848 4.526978 3.497372 5.976455 18.455269 2.195711 4.226982 7.063151 3.979884 1.095956 3.467036 2.185167 13.334676 13.336469 14.716071 14.715036 12.162861 12.161655 15.912619 15.910425 10.762623 10.762869 17.277242 17.275353 9.583696 9.588638 6.315995 6.315028 18.523111 19.380592 18.520906 5.087443 2.885105 5.076153 0.000000 7.575028 7.701529 5.271434 12.135624 13.642800 11.279119 14.589004 9.748881 16.074514 9.062069 4.790420 3.433650 5.403802 17.073168 3.895901 5.697121 6.921394 2.172191 3.452364 1.095778 2.181337 11.951278 11.966090 13.934730 13.922080 11.617414 11.628355 14.450352 14.436483 9.516216 9.529304 16.321168 16.308939 9.423283 9.416873 5.247754 5.241517 16.996885 18.111311 16.984517 6.775600 6.029125 2.505127 4.357660 0.000000 8.856197 8.323181 4.700155 13.733637 15.177000 12.682343 16.271776 11.218688 17.697725 10.261873 5.352766 3.929532 6.487904 18.815516 3.410867 5.685807 7.878376 3.451867 2.170106 2.184057 1.095820 13.642755 13.651556 15.376499 15.368991 12.913338 12.918789 16.204517 16.195900 11.102372 11.109348 17.867171 17.859442 10.479394 10.478242 6.565591 6.561777 18.798543 19.811376 18.790648 6.728085 5.080533 4.353041 2.511002 2.497698 0.000000 C18H25NO2 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 0 262.19809999999984 AuxInfo=1/0/N:14,9,7,5,4,6,20,21,8,18,19,10,13,16,11,12,15,17,3,2,1/CRV:7.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:46OO1NCCCCCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;;s11;s11;s9;s3s12;s3s11;s1s2s13;s12;s15;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s14;s16;s3;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3141805 0.0572938 0.0550717 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= 15576 NPrTT= 78331 LenC2= 10736 LenP2D= 33376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.66D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 230 230 230 230 230 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -904.475912324034 -904.507168915246 -0.031256591212 -904.776347024560 -0.269178109314 -903.679604020889 1.096743003672 -904.823672328114 -1.144068307225 -904.930245399472 -0.106573071359 -904.933549518291 -0.003304118819 -904.933891156141 -0.000341637850 -904.933955522854 -0.000064366713 -904.933961778086 -0.000006255232 -904.934288245223 -0.000326467137 -904.934288126013 0.000000119210 -904.934288486109 -0.000000360096 -904.934288540254 -0.000000054145 -904.934288561242 -0.000000020987 -904.934288562302 -0.000000001060 -904.934288562499 -0.000000000197 -904.934288562534 -0.000000000035 -904.934288563 18 9.002522521150e+02 -5.014372487334e+03 1.755035063025e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754073. IVT= 224998 IEndB= 224998 NGot= 939524096 MDV= 363659684 LenX= 363659684 LenY= 363591643 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584542724. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 4.22D+02 1.17D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 1.52D+02 3.59D+00. 138 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 9.85D-01 9.31D-02. 137 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 3.50D-04 1.69D-03. 73 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 5.57D-08 2.34D-05. 10 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 5.66D-12 1.86D-07. 2 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 1.08D-15 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 636 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.500 12.594 209.062 0.016 -0.146 122.375 412.464 18.851 445.314 0.039 -0.560 204.810 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3080.500S Wed Mar 7 12:08:16 2018 -18.80165 -18.76046 -14.03654 -10.02908 -9.95178 -9.93197 -9.92248 -9.91922 -9.90106 -9.89902 -9.89880 -9.89750 -9.89698 -9.89618 -9.89564 -9.89197 -9.89112 -9.88807 -9.88785 -9.88623 -9.87903 -1.00488 -0.92773 -0.89024 -0.75691 -0.73888 -0.72974 -0.71434 -0.68750 -0.66988 -0.66109 -0.64209 -0.62859 -0.58536 -0.55860 -0.54299 -0.53123 -0.52234 -0.51457 -0.51079 -0.48887 -0.47882 -0.44507 -0.44477 -0.42528 -0.42340 -0.41537 -0.41120 -0.40381 -0.39114 -0.38245 -0.37983 -0.37631 -0.36828 -0.36753 -0.35679 -0.35510 -0.35104 -0.34166 -0.33306 -0.32547 -0.32071 -0.31547 -0.30828 -0.29985 -0.29395 -0.29349 -0.29041 -0.28859 -0.28025 -0.28022 -0.27330 -0.26565 -0.25552 -0.23683 -0.22592 -0.19469 -0.17397 -0.04399 -0.03839 -0.00532 0.03164 0.04920 0.05905 0.08059 0.08222 0.08966 0.09686 0.10352 0.10480 0.11621 0.12386 0.12435 0.12954 0.13614 0.13633 0.14069 0.14650 0.15112 0.15370 0.15989 0.16091 0.16320 0.16866 0.17704 0.17796 0.18057 0.18263 0.18516 0.19336 0.19697 0.20178 0.20341 0.21011 0.21061 0.21350 0.22178 0.22254 0.22936 0.23056 0.23961 0.24213 0.24879 0.25115 0.26246 0.26470 0.27532 0.27935 0.27987 0.28801 0.29624 0.30023 0.30187 0.30535 0.30729 0.31295 0.32058 0.32563 0.32706 0.33639 0.34784 0.35678 0.35794 0.35951 0.36648 0.36851 0.37265 0.37546 0.37634 0.38290 0.38410 0.40254 0.40410 0.41484 0.41641 0.42219 0.43290 0.43812 0.44654 0.45076 0.45865 0.46886 0.47939 0.48601 0.49066 0.49318 0.49544 0.50757 0.52027 0.52353 0.52829 0.53280 0.54892 0.55552 0.56770 0.58767 0.59318 0.60178 0.62592 0.62780 0.63736 0.67233 0.69197 0.71722 0.72538 0.73066 0.77727 0.79588 0.81603 0.81800 0.83821 0.83944 0.84664 0.87625 0.91139 0.91374 0.91784 0.94226 0.94450 0.95525 0.96218 0.96747 0.96849 0.97796 0.98819 0.99532 1.00703 1.01133 1.02346 1.04470 1.06752 1.08231 1.08461 1.09304 1.10524 1.11117 1.11668 1.12401 1.14302 1.15348 1.16038 1.16296 1.16523 1.16976 1.18706 1.20409 1.22379 1.25098 1.25379 1.29203 1.31496 1.32102 1.41520 1.45313 1.47161 1.49044 1.52867 1.65056 1.76660 22.30278 22.44753 22.47849 22.52183 22.53462 22.57578 22.58264 22.59203 22.61235 22.64160 22.64254 22.66314 22.67458 22.67865 22.68694 22.69172 22.75471 22.80626 31.50859 41.51020 41.55195 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 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.264322 -0.252614 -0.417449 -0.377549 -0.371554 -0.377207 -0.352468 -0.393613 -0.356539 -0.284240 0.313658 0.109086 -0.612659 -0.695681 0.235791 -0.391308 0.259464 -0.393841 -0.352471 -0.259066 -0.217720 0.194496 0.194619 0.190333 0.190265 0.194716 0.194750 0.188433 0.188386 0.212809 0.212784 0.195203 0.195193 0.225968 0.225717 0.256097 0.255955 0.209880 0.215838 0.209873 0.302377 0.304139 0.229389 0.226470 0.218733 0.219878 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 O O N C C C C C C C C C C C C C C C C C C -0.264322 -0.252614 -0.113310 0.011566 0.009045 0.012259 0.024351 0.031980 0.033857 0.167446 0.313658 0.109086 -0.100607 -0.060090 0.235791 -0.088931 0.259464 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