Gaussian 09 GINC-KIMIK2075 CBGUSER 000288942 EM64L-G09RevD.01 13-Apr-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 286.2194999999998 0 1 AuxInfo=1/0/N:23,22,20,21,18,19,16,17,14,15,4,5,7,8,11,6,13,12,9,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,17.3,18.3,19.3,20.3,22.1/rA:44OO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s1s5;s6;s2s9;s9;s10;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7906.inp" -scrdir="/scratch/" chk=000288942.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000288942 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 7 8 10 4 5 6 7 24 25 8 26 27 9 28 29 30 31 32 33 10 11 12 13 34 14 15 16 17 18 35 19 36 20 37 21 38 22 39 22 40 23 41 23 42 43 44 1.4422 1.4425 1.2129 1.4998 1.4996 1.5006 1.5363 1.1117 1.112 1.5373 1.1119 1.1109 1.5087 1.1126 1.1167 1.1039 1.104 1.1039 1.1044 1.5081 1.3373 1.4926 1.4744 1.0966 1.4015 1.4032 1.4036 1.4043 1.3976 1.0947 1.3968 1.0919 1.3973 1.0889 1.397 1.0885 1.3989 1.0883 1.3995 1.0886 1.3986 1.0893 1.3988 1.0891 1.0895 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 5 3 3 3 7 7 24 3 3 3 8 8 26 3 3 3 9 9 28 1 1 1 4 4 30 1 1 1 5 5 32 6 6 10 2 2 9 9 9 13 10 10 14 11 11 16 12 12 18 12 12 19 13 13 20 13 13 21 14 14 22 15 15 22 16 16 23 17 17 23 18 18 19 20 20 21 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 5 6 6 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 4 30 31 30 31 31 5 32 33 32 33 33 10 11 11 9 12 12 13 34 34 14 15 15 16 17 17 18 35 35 19 36 36 20 37 37 21 38 38 22 39 39 22 40 40 23 41 41 23 42 42 19 43 43 21 44 44 112.3865 110.0658 110.8832 111.3545 108.5473 112.9336 108.3065 109.7106 110.3115 107.0126 108.3331 108.3696 113.043 109.7113 109.8185 107.5251 107.2225 113.3277 110.7756 110.9934 108.7154 105.7636 110.5917 108.9183 102.3863 111.9193 112.2129 110.374 110.6866 102.3943 108.9868 112.2136 111.725 110.4201 113.5244 125.7607 120.7027 120.5834 122.4696 116.9424 125.1405 121.0612 113.7982 120.6812 119.1125 120.1898 120.5981 119.5038 119.8837 119.7415 119.7456 120.5038 119.84 119.5978 120.5609 119.877 119.9191 120.2013 119.8687 119.9805 120.1505 120.0694 119.9242 120.0062 119.9538 119.9724 120.0724 120.2367 119.8106 119.9526 120.2364 119.8385 119.9247 120.1942 119.9298 119.8754 119.8947 120.0557 120.0492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 28 28 29 29 6 6 11 11 6 6 10 10 2 2 9 9 9 9 34 34 10 10 15 15 10 10 14 14 11 11 17 17 11 11 16 16 12 12 35 35 12 12 36 36 13 13 37 37 13 13 38 38 14 14 39 39 15 15 40 40 16 16 41 41 17 17 42 42 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 7 7 7 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 4 30 31 5 32 33 7 24 25 7 24 25 8 26 27 8 26 27 9 28 29 9 28 29 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 10 11 10 11 10 11 2 12 2 12 13 34 13 34 14 15 14 15 16 17 16 17 18 35 18 35 19 36 19 36 20 37 20 37 21 38 21 38 22 39 22 39 22 40 22 40 23 41 23 41 23 42 23 42 19 43 19 43 18 43 18 43 21 44 21 44 20 44 20 44 58.2933 -65.0955 178.0281 -58.4509 -178.2354 64.8029 59.1322 -62.7543 178.9116 -177.2061 60.9074 -57.4268 -59.1048 -178.0798 62.8389 177.5083 58.5333 -60.548 93.556 -29.2739 -147.9613 -143.5243 93.6458 -25.0416 -57.6772 63.9585 -171.3138 66.1571 -172.2071 -47.4794 -176.197 -54.5612 70.1665 57.8295 171.5343 -63.8266 175.9534 -70.3418 54.2972 -66.0693 47.6355 172.2745 77.8477 -103.4254 -157.8884 20.8385 -41.9612 136.7657 61.325 -119.4378 -117.4735 61.7637 -0.7702 179.2941 177.8722 -2.0635 -143.8434 34.6809 36.935 -144.5407 -69.1499 112.2332 110.79 -67.827 179.289 0.3815 0.7806 -178.1269 -179.7982 -0.2173 -1.2665 178.3144 -179.0078 0.4129 -0.3961 179.0246 179.2292 -0.5536 0.6022 -179.1806 0.1334 -179.6894 179.0325 -0.7902 0.8358 -179.5982 -178.7409 0.8251 -0.0636 179.8252 -179.4826 0.4062 -0.3498 179.8752 179.4326 -0.3424 -0.5627 179.7215 179.2599 -0.4559 0.0754 179.7914 -179.4902 0.2258 0.3173 -179.9192 -179.5714 0.1921 -0.1096 -179.8731 179.6652 -0.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83167 LenC2= 14424 LenP2D= 45522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 9.09D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00357 0.00549 0.00618 0.00772 0.01004 0.01121 0.01565 0.01643 0.01726 0.01885 0.01920 0.02059 0.02068 0.02080 0.02092 0.02099 0.02105 0.02107 0.02108 0.02112 0.02113 0.02116 0.02117 0.02119 0.02124 0.02141 0.02346 0.02657 0.03153 0.03879 0.04317 0.04518 0.04930 0.05156 0.05468 0.05765 0.06198 0.06283 0.06297 0.06933 0.08574 0.08762 0.08883 0.09102 0.09286 0.10754 0.11568 0.11689 0.13014 0.13275 0.15002 0.15719 0.15967 0.15983 0.15998 0.15999 0.16000 0.16001 0.16003 0.16009 0.16036 0.16065 0.16261 0.18653 0.21732 0.21983 0.21997 0.22005 0.22042 0.22686 0.23212 0.23470 0.23685 0.23863 0.24423 0.25132 0.25444 0.27513 0.28433 0.28891 0.30657 0.31472 0.31580 0.31753 0.31982 0.32317 0.32401 0.32416 0.32487 0.32869 0.33099 0.33230 0.33283 0.33309 0.33331 0.33784 0.34100 0.34350 0.34598 0.34874 0.34900 0.34913 0.34952 0.34984 0.34992 0.35012 0.35038 0.37391 0.38101 0.38341 0.40104 0.41536 0.41623 0.41991 0.42525 0.45165 0.45337 0.45583 0.45625 0.45846 0.45954 0.46162 0.47441 0.59970 0.86299 RFO step: Lambda=-1.40512722D-08. 1 2 0.00055583 0.00000016 0.00000009 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.78224 2.78725 2.40549 2.79577 2.79615 2.80648 2.90655 2.11546 2.09207 2.90640 2.08914 2.11459 2.87577 2.09626 2.08874 2.10136 2.08398 2.08328 2.09942 2.85041 2.59683 2.84382 2.79361 2.07869 2.68456 2.68440 2.69432 2.69471 2.66844 2.06976 2.66279 2.06949 2.66702 2.06812 2.66388 2.07320 2.67288 2.07060 2.67672 2.07027 2.67246 2.07059 2.67456 2.07048 2.07089 2.07028 1.91301 1.95896 1.98597 2.01404 1.91628 1.94459 1.90504 1.90420 1.91379 1.87948 1.90927 1.89503 1.95306 1.90855 1.90326 1.89425 1.87590 1.94688 1.89320 1.95699 1.90133 1.88827 1.93793 1.91412 1.84191 1.91010 1.94234 1.91650 1.94195 1.84063 1.91306 1.94281 1.90706 1.91746 1.96463 2.22325 2.09505 2.07758 2.09007 2.11518 2.25164 2.03765 1.99387 2.13250 2.06736 2.08115 2.15521 2.06778 2.05934 2.09895 2.08729 2.09637 2.10232 2.06516 2.11567 2.10819 2.08869 2.08472 2.11475 2.07746 2.09090 2.09657 2.09285 2.09373 2.09481 2.09424 2.09413 2.10179 2.08799 2.09330 2.09594 2.09223 2.09498 2.09233 2.09528 2.09553 2.08548 2.09913 2.09840 1.02199 -1.09118 3.12868 -1.02746 -3.13616 1.08380 0.97690 -1.13466 3.07517 -2.97869 1.19294 -0.88041 -0.97593 -3.05757 1.13523 2.99345 0.91180 -1.17858 1.54804 -0.60385 -2.68189 -2.43398 1.69731 -0.38073 -0.99341 1.12212 -3.03969 1.14231 -3.02535 -0.90398 -3.08636 -0.97083 1.15054 0.99707 3.04463 -1.11771 3.07035 -1.16528 0.95557 -1.14406 0.90350 3.02435 1.07710 -2.08914 -3.06041 0.05654 -0.97086 2.14608 0.64903 -2.52125 -2.46994 0.64297 -0.12995 3.01949 2.98534 -0.14840 -2.61363 0.45656 0.55685 -2.65615 -0.59912 2.58787 2.53478 -0.56141 3.07697 -0.02808 0.00733 -3.09772 -3.09374 0.03848 -0.02140 3.11082 -3.13277 -0.05190 -0.03637 3.04450 -3.13965 -0.01049 0.04482 -3.10920 0.01078 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0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00010 0.00010 0.00008 -0.00004 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00013 -0.00006 -0.00018 -0.00002 -0.00004 0.00001 0.00003 0.00000 0.00003 0.00002 -0.00002 -0.00004 -0.00003 0.00006 0.00000 0.00002 0.00003 -0.00011 0.00013 -0.00012 0.00005 0.00002 0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00004 0.00002 -0.00002 0.00001 -0.00003 -0.00001 0.00003 0.00004 -0.00007 0.00002 -0.00001 0.00000 0.00010 -0.00005 -0.00005 -0.00001 0.00000 0.00001 0.00009 -0.00007 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 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-0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00003 0.00002 2.78224 2.78724 2.40546 2.79587 2.79626 2.80657 2.90651 2.11545 2.09206 2.90637 2.08914 2.11459 2.87573 2.09626 2.08874 2.10136 2.08397 2.08328 2.09942 2.85044 2.59684 2.84384 2.79361 2.07869 2.68456 2.68439 2.69431 2.69473 2.66843 2.06976 2.66280 2.06949 2.66701 2.06812 2.66388 2.07320 2.67288 2.07060 2.67671 2.07026 2.67246 2.07059 2.67456 2.07048 2.07089 2.07027 1.91299 1.95883 1.98591 2.01385 1.91626 1.94455 1.90504 1.90423 1.91379 1.87951 1.90929 1.89501 1.95302 1.90852 1.90332 1.89424 1.87592 1.94691 1.89309 1.95712 1.90121 1.88832 1.93794 1.91413 1.84191 1.91012 1.94231 1.91648 1.94199 1.84064 1.91303 1.94282 1.90703 1.91745 1.96466 2.22328 2.09498 2.07760 2.09006 2.11517 2.25174 2.03760 1.99382 2.13249 2.06737 2.08116 2.15529 2.06771 2.05933 2.09894 2.08728 2.09638 2.10231 2.06517 2.11566 2.10819 2.08870 2.08472 2.11477 2.07746 2.09089 2.09657 2.09285 2.09374 2.09481 2.09424 2.09412 2.10180 2.08798 2.09329 2.09593 2.09223 2.09499 2.09233 2.09529 2.09553 2.08547 2.09912 2.09842 1.02199 -1.09122 3.12865 -1.02738 -3.13612 1.08386 0.97703 -1.13452 3.07530 -2.97902 1.19262 -0.88075 -0.97599 -3.05761 1.13523 2.99379 0.91218 -1.17817 1.54774 -0.60435 -2.68239 -2.43474 1.69636 -0.38168 -0.99356 1.12200 -3.03983 1.14211 -3.02551 -0.90416 -3.08650 -0.97094 1.15041 0.99708 3.04469 -1.11767 3.07034 -1.16524 0.95558 -1.14406 0.90355 3.02438 1.07736 -2.08884 -3.06002 0.05696 -0.97042 2.14657 0.64900 -2.52113 -2.47000 0.64306 -0.12979 3.01964 2.98555 -0.14820 -2.61343 0.45677 0.55691 -2.65609 -0.59913 2.58787 2.53478 -0.56141 3.07697 -0.02808 0.00732 -3.09773 -3.09374 0.03848 -0.02140 3.11082 -3.13271 -0.05178 -0.03631 3.04461 -3.13969 -0.01051 0.04478 -3.10922 0.01078 -3.12354 3.11564 -0.01868 0.01732 -3.13001 -3.11463 0.02123 0.00465 3.13019 -3.07642 0.04913 -0.02141 3.12866 3.13269 -0.00043 -0.01499 3.13556 3.11933 -0.01331 0.00097 3.13361 -3.13488 -0.00225 0.01974 3.14098 -3.10576 0.01549 -0.01144 -3.13270 3.12167 0.00041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.002914 0.000556 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.529562e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 7 8 10 4 5 6 7 24 25 8 26 27 9 28 29 30 31 32 33 10 11 12 13 34 14 15 16 17 18 35 19 36 20 37 21 38 22 39 22 40 23 41 23 42 43 44 1.4723 1.4749 1.2729 1.4795 1.4797 1.4851 1.5381 1.1195 1.1071 1.538 1.1055 1.119 1.5218 1.1093 1.1053 1.112 1.1028 1.1024 1.111 1.5084 1.3742 1.5049 1.4783 1.1 1.4206 1.4205 1.4258 1.426 1.4121 1.0953 1.4091 1.0951 1.4113 1.0944 1.4097 1.0971 1.4144 1.0957 1.4165 1.0955 1.4142 1.0957 1.4153 1.0957 1.0959 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 4 4 5 3 3 3 7 7 24 3 3 3 8 8 26 3 3 3 9 9 28 1 1 1 4 4 30 1 1 1 5 5 32 6 6 10 2 2 9 9 9 13 10 10 14 11 11 16 12 12 18 12 12 19 13 13 20 13 13 21 14 14 22 15 15 22 16 16 23 17 17 23 18 18 19 20 20 21 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 5 6 6 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 4 30 31 30 31 31 5 32 33 32 33 33 10 11 11 9 12 12 13 34 34 14 15 15 16 17 17 18 35 35 19 36 36 20 37 37 21 38 38 22 39 39 22 40 40 23 41 41 23 42 42 19 43 43 21 44 44 109.6074 112.2402 113.7879 115.3957 109.7949 111.4167 109.1505 109.1028 109.652 107.6865 109.393 108.5773 111.9021 109.3516 109.0488 108.5323 107.4814 111.5477 108.4725 112.1273 108.9383 108.1899 111.035 109.6709 105.5336 109.4405 111.2876 109.8071 111.2657 105.4601 109.6102 111.3146 109.2666 109.8625 112.5651 127.3827 120.0374 119.0366 119.7524 121.1907 129.0092 116.7489 114.2405 122.1831 118.4512 119.2412 123.4842 118.4753 117.9915 120.2608 119.5929 120.1131 120.4538 118.3247 121.2192 120.7905 119.6734 119.4456 121.1665 119.0299 119.7997 120.1249 119.9117 119.9622 120.0235 119.9911 119.9846 120.4235 119.6328 119.9373 120.0886 119.8761 120.0335 119.8818 120.051 120.0653 119.4891 120.2712 120.2294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 7 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 28 28 29 29 6 6 11 11 6 6 10 10 2 2 9 9 9 9 34 34 10 10 15 15 10 10 14 14 11 11 17 17 11 11 16 16 12 12 35 35 12 12 36 36 13 13 37 37 13 13 38 38 14 14 39 39 15 15 40 40 16 16 41 41 17 17 42 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 7 7 7 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 4 30 31 5 32 33 7 24 25 7 24 25 8 26 27 8 26 27 9 28 29 9 28 29 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 10 11 10 11 10 11 2 12 2 12 13 34 13 34 14 15 14 15 16 17 16 17 18 35 18 35 19 36 19 36 20 37 20 37 21 38 21 38 22 39 22 39 22 40 22 40 23 41 23 41 23 42 23 42 19 43 19 43 18 43 18 43 21 44 21 44 20 44 20 58.5556 -62.5197 179.26 -58.8694 -179.6888 62.0973 55.9721 -65.0112 176.1943 -170.6662 68.3505 -50.444 -55.9164 -175.186 65.044 171.5118 52.2423 -67.5277 88.6961 -34.5982 -153.661 -139.457 97.2487 -21.8141 -56.918 64.2928 -174.1616 65.4496 -173.3396 -51.794 -176.8351 -55.6243 65.9213 57.1281 174.4445 -64.0398 175.9183 -66.7654 54.7503 -65.5496 51.7668 173.2825 61.7134 -119.699 -175.3483 3.2393 -55.6264 122.9612 37.1865 -144.4569 -141.5171 36.8395 -7.4457 173.0042 171.0476 -8.5025 -149.75 26.1589 31.9051 -152.1861 -34.3271 148.274 145.2323 -32.1666 176.2973 -1.6087 0.4197 -177.4864 -177.2582 2.2047 -1.2261 178.2368 -179.4944 -2.9734 -2.0837 174.4373 -179.8884 -0.6007 2.5683 -178.144 0.6177 -178.9657 178.5128 -1.0705 0.9924 -179.3362 -178.4548 1.2166 0.2678 179.3477 -176.2611 2.8189 -1.2269 179.2587 179.4909 -0.0236 -0.859 179.6542 178.7242 -0.7626 0.0558 179.5425 -179.6157 -0.129 1.1319 179.9655 -177.9453 0.8883 -0.6571 -179.4912 178.8567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2194999999998 AuxInfo=1/0/N:23,22,20,21,18,19,16,17,14,15,4,5,7,8,11,6,13,12,9,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,17.3,18.3,19.3,20.3,22.1/rA:44OO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s1s5;s6;s2s9;s9;s10;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.423434 0.000000 2.853941 3.776915 0.000000 2.449216 5.087196 1.499809 0.000000 2.451706 4.381395 1.499593 2.457954 0.000000 4.264904 3.009392 1.500578 2.470964 2.477764 0.000000 1.442238 6.067459 2.464818 1.536260 2.874921 3.812274 0.000000 1.442498 5.502474 2.462183 2.870816 1.537310 3.815274 2.396982 0.000000 5.215662 2.367920 2.422478 3.232715 3.671579 1.508666 4.475803 4.792966 0.000000 5.768327 1.212941 3.107979 4.246289 4.050050 2.523242 5.201257 5.044279 1.508112 0.000000 5.964069 3.377162 3.381021 3.698988 4.777096 2.534232 4.973272 5.799114 1.337250 2.474278 0.000000 5.955171 2.375501 3.722848 4.666713 4.702652 3.641184 5.278282 5.306734 2.557762 1.492612 3.140964 0.000000 6.120414 4.703302 3.868235 3.678420 5.247290 3.067644 5.037517 6.246800 2.496333 3.872603 1.474377 4.548485 0.000000 5.149330 3.558774 3.434444 4.055109 4.475491 3.849039 4.347387 4.729580 3.004635 2.515299 3.452514 1.401457 4.616978 0.000000 7.250821 2.911300 5.094075 6.067560 5.963817 4.924760 6.615199 6.520050 3.763885 2.496939 4.185400 1.403166 5.629124 2.431194 0.000000 6.752934 5.185029 4.502937 4.364121 5.672053 3.428214 5.839489 6.848118 3.235433 4.622996 2.500154 5.584213 1.403636 5.826608 6.626795 0.000000 6.117434 5.804258 4.384547 3.749863 5.804360 4.012048 4.845805 6.527853 3.509865 4.812977 2.487009 5.152057 1.404308 4.865835 6.241060 2.430325 0.000000 5.893644 4.743054 4.671460 5.111636 5.607608 5.228664 5.084506 5.567995 4.367931 3.794023 4.639337 2.420880 5.728465 1.397586 2.800436 7.022049 5.751020 0.000000 7.796251 4.281409 5.996894 6.815922 6.855136 6.062787 7.118762 7.152678 4.918511 3.782249 5.202613 2.422861 6.565239 2.803043 1.396771 7.693146 6.945713 2.425840 0.000000 7.316916 6.564767 5.451731 4.997597 6.543037 4.547560 6.386133 7.627354 4.549872 5.983263 3.778485 6.884771 2.424206 6.985596 7.953979 1.397330 2.799406 8.117978 8.958281 0.000000 6.733272 7.061479 5.351835 4.469780 6.654417 4.998593 5.492187 7.338755 4.747086 6.129848 3.769627 6.539787 2.424424 6.208845 7.636657 2.799432 1.397028 7.050854 8.327625 2.421341 0.000000 7.201091 5.032555 5.821338 6.411109 6.702411 6.187536 6.458696 6.737983 5.160679 4.286238 5.390105 2.793770 6.606652 2.422697 2.421044 7.865142 6.729566 1.398925 1.399460 9.030259 8.064000 0.000000 7.307103 7.389405 5.822735 5.043915 6.989704 5.224716 6.230035 7.851569 5.171899 6.627303 4.275065 7.295426 2.800832 7.150443 8.396922 2.424200 2.424173 8.132895 9.240310 1.398567 1.398842 9.120260 0.000000 2.761280 5.692516 2.187413 1.111721 2.775283 2.776431 2.179004 3.324017 3.801760 4.974470 4.187007 5.600940 3.847540 5.112207 7.002540 4.201518 3.947235 6.208282 7.835189 4.601967 4.368023 7.492067 4.677774 0.000000 3.409181 5.093314 2.129244 1.112002 3.414496 2.677657 2.186925 3.864505 2.947353 4.098083 3.025754 4.400355 2.870522 3.753943 5.769437 3.783019 2.723183 4.763636 6.467271 4.411610 3.545391 6.042858 4.312490 1.787701 0.000000 3.405919 3.799613 2.129767 3.414773 1.111855 2.696252 3.863990 2.180035 3.734396 3.740898 4.996135 4.462162 5.697596 4.496575 5.575564 6.087978 6.428389 5.636061 6.531856 7.096457 7.386633 6.557033 7.687707 3.791935 4.240687 0.000000 2.764538 5.024291 2.187925 2.777133 1.110901 2.783489 3.328356 2.180700 4.207142 4.795762 5.226954 5.632665 5.459660 5.474710 6.905896 5.632062 6.050776 6.650707 7.871160 6.347601 6.717098 7.759794 6.853671 2.633214 3.790046 1.792818 0.000000 4.579797 3.902040 2.193580 2.576676 3.059737 1.112581 4.074258 4.387422 2.171774 3.456664 2.716432 4.596785 2.695500 4.752571 5.867787 2.691571 3.655560 6.107110 7.007263 3.639092 4.395214 7.107611 4.390361 2.457000 2.700253 3.472259 2.993120 0.000000 4.749709 2.643462 2.165079 3.383123 2.522979 1.116714 4.588785 4.011717 2.145761 2.636532 3.314051 3.942095 3.968497 4.405622 5.073534 4.098680 5.046243 5.785481 6.309061 5.239774 6.005297 6.607184 6.089686 3.583541 3.756261 2.323394 2.720814 1.777624 0.000000 2.081130 5.924733 2.770332 2.201119 3.318803 4.145606 1.103928 2.686401 4.494445 4.981043 4.975038 4.753609 5.259864 3.639243 6.003279 6.256914 5.013636 4.164927 6.333436 6.924193 5.826388 5.546152 6.734273 3.108985 2.519339 4.113926 4.034448 4.615992 4.923236 0.000000 1.995508 7.078131 3.442126 2.204862 3.831413 4.658580 1.104040 3.283684 5.312941 6.170935 5.620113 6.226231 5.432766 5.226195 7.557370 6.186153 5.000103 5.849036 7.997231 6.509296 5.395436 7.245470 6.147189 2.473141 2.623525 4.876502 4.079185 4.718440 5.493619 1.812785 0.000000 1.995755 6.263418 3.440315 3.828935 2.205712 4.664603 3.283648 1.103925 5.756274 5.950705 6.812483 6.266084 7.228535 5.751376 7.417920 7.720308 7.540777 6.539460 8.046311 8.447674 8.280887 7.655564 8.708075 4.076927 4.877495 2.616808 2.476334 5.167163 4.683947 3.641793 3.989888 0.000000 2.082568 5.312475 2.763366 3.311268 2.199971 4.143722 2.685288 1.104388 4.818480 4.804078 5.829090 4.781344 6.469311 4.102029 5.888663 7.241810 6.712170 4.763054 6.368817 8.126380 7.656770 5.878977 8.314316 4.027990 4.112888 2.506458 3.108844 4.902263 4.360842 2.500899 3.642681 1.813576 0.000000 6.805870 3.593216 4.280614 4.616057 5.679636 3.526416 5.752397 6.614341 2.122263 2.697136 1.096604 3.003636 2.163595 3.434276 3.753788 3.201718 2.894650 4.417343 4.664012 4.411547 4.195601 4.944380 4.813204 5.198149 3.852231 5.810596 6.224961 3.800843 4.202115 5.585801 6.389556 7.653904 6.500842 0.000000 4.161690 3.825543 2.562373 2.996073 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5.035342 2.125128 3.030449 6.514668 6.686498 7.270582 6.868392 3.761676 5.410895 6.635918 0.000000 7.720422 6.128271 5.628642 5.337261 7.093460 4.959321 6.405326 7.898299 3.969553 4.937667 2.684863 4.898720 2.180681 4.303274 6.017351 3.438499 1.097092 5.014769 6.535742 3.915275 2.174378 6.098631 3.440473 5.701684 4.313182 7.483540 7.492296 4.751066 5.832285 6.317661 6.615500 8.960909 7.850699 2.479214 3.694863 6.690157 4.346831 0.000000 7.170391 5.768596 6.067791 5.977382 7.226340 6.341824 5.985015 7.205646 5.184422 4.733939 4.991418 3.448233 6.004712 2.176616 3.921772 7.362932 5.902498 1.095717 3.443167 8.396134 7.148462 2.179273 8.308885 6.986115 5.247811 7.456665 8.162726 6.944215 7.088989 5.090025 6.345081 8.230315 6.504489 4.294412 2.508040 5.016318 7.748171 5.029664 0.000000 8.875020 4.923091 7.243771 8.006513 7.962054 7.194354 8.205902 8.158228 5.990614 4.687572 6.246871 3.447924 7.636787 3.924429 2.174633 8.718368 8.099929 3.442904 1.095538 10.013948 9.481641 2.181197 10.364387 9.056114 7.661124 7.562385 9.015155 8.136126 7.323538 7.313649 9.015561 8.939736 7.255436 5.506050 5.019342 2.524440 8.654633 7.508789 4.348356 0.000000 8.370436 7.269514 6.187677 6.153738 7.071717 5.031149 7.651996 8.392546 5.293470 6.726168 4.727531 7.731288 3.455178 7.871429 8.868468 2.172931 3.913682 9.092008 9.959225 1.095710 3.438140 10.062079 2.178799 5.692148 5.809430 7.396436 6.751540 4.067359 5.364804 8.209453 7.912708 9.111754 8.911964 5.546122 7.215072 9.009636 2.491533 5.010602 9.417365 10.858333 0.000000 9.165323 8.221651 7.263195 6.744246 8.637981 6.498304 7.897672 9.533832 5.905737 7.132029 4.669355 7.323285 3.458919 6.768105 8.462095 3.921339 2.174008 7.468831 9.022239 3.438707 1.095650 8.573267 2.180789 6.719681 5.796261 9.143046 8.756328 5.895578 7.332480 8.077431 7.879279 10.530378 9.709072 4.775564 6.051677 9.054517 5.013725 2.500658 7.358740 9.973873 4.346091 0.000000 8.749914 6.130331 7.498974 7.809040 8.450245 7.657769 7.810160 8.434274 6.392408 5.436688 6.360366 3.933753 7.585664 3.442028 3.440020 8.889201 7.663219 2.180352 2.182337 10.046356 8.979904 1.095867 10.094761 8.882802 7.247427 8.373079 9.496291 8.456027 8.126277 6.824118 8.367074 9.342648 7.541751 5.508196 4.347252 4.356464 9.101413 6.826102 2.510467 2.512988 11.025718 9.245474 0.000000 9.442982 8.684627 7.488964 7.081539 8.629838 6.530190 8.431420 9.742356 6.412397 7.839640 5.430053 8.468509 3.952867 8.227537 9.648361 3.444961 3.441051 9.205368 10.484835 2.182244 2.182802 10.285416 1.095543 6.710334 6.415326 9.110719 8.448125 5.635793 7.157340 8.887087 8.450734 10.593865 10.158574 5.938322 7.479212 10.023940 4.341344 4.345866 9.274523 11.427406 2.513321 2.515264 11.101903 0.000000 0.2514179 0.1964753 0.1339782 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= 262 262 262 263 263 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83167 LenC2= 14196 LenP2D= 44369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 9.92D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 261 262 262 264 264 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -978.232816995341 -978.346743411951 -0.113926416611 -978.467696812353 -0.120953400402 -977.150135766953 1.317561045400 -978.395228668106 -1.245092901152 -978.553260187552 -0.158031519446 -978.557920736183 -0.004660548631 -978.558417377189 -0.000496641006 -978.558499380827 -0.000082003638 -978.558506968045 -0.000007587218 -978.558624653304 -0.000117685259 -978.558631367883 -0.000006714579 -978.558629518024 0.000001849859 -978.558631637301 -0.000002119277 -978.558631699032 -0.000000061731 -978.558631699980 -0.000000000947 -978.558631700050 -0.000000000070 -978.558631700068 -0.000000000018 -978.558631700 18 9.745512694242e+02 -6.005199595912e+03 2.188596688754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243854 IEndB= 243854 NGot= 402653184 MDV= 402500227 LenX= 402500227 LenY= 402425802 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. -1.00372136e-01 -6.45662547e-01 -7.79157455e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 7 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 -0.015893365 0.008142426 -0.007624276 0.010091465 0.019731835 0.075332694 -0.016864353 0.000253695 0.010295584 0.013154558 -0.002454005 -0.005910443 0.011965220 0.004854270 -0.000684524 -0.002194114 -0.001804525 0.006532622 -0.007612874 -0.006107605 -0.004377946 -0.005575001 0.006563606 0.007371156 -0.001669109 0.018063660 0.012948751 -0.007940518 -0.019094403 -0.067553362 0.006863134 -0.018365309 -0.010111628 -0.003254888 -0.003380358 0.007479831 0.005168011 0.002843553 0.004967662 -0.010742694 -0.001960178 -0.008015488 0.005896352 -0.000109979 0.008443493 -0.001743250 0.000477864 0.005523683 0.003085850 -0.001074109 -0.004145811 -0.003535640 0.003048306 -0.007654945 0.009179232 -0.000477414 0.004313456 -0.007467548 -0.004704308 0.007314904 -0.001311715 -0.001929492 -0.010963936 0.007808850 0.002765120 -0.008395262 -0.008343645 -0.006164882 -0.002790343 -0.001967664 0.001354733 0.003193844 -0.001942845 0.003836397 0.000740393 -0.001522195 -0.001189449 -0.002931466 -0.003444255 -0.002247361 -0.000988721 -0.001072887 0.002889364 -0.003527143 0.001315137 0.001063943 -0.007557383 0.005962205 -0.003530362 -0.001589379 0.004341755 -0.006143338 -0.001550429 0.005210567 0.001260830 0.005385069 0.005722319 0.000536604 0.003225568 0.004925815 0.004391072 -0.001988361 -0.000549081 0.000023979 0.001885484 -0.000451637 -0.000889455 0.002562104 0.001636232 0.000873894 0.004133410 0.003750635 0.002203314 -0.003097620 -0.001313307 0.001641330 -0.004695585 0.004769050 -0.000373042 0.000783067 -0.002902012 -0.001923177 0.002995387 -0.000817712 -0.000781048 -0.004559373 0.003104726 0.000922944 -0.003188361 -0.003818803 -0.003038939 -0.001526377 0.075332694 0.010791559 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -978.579042218944 -978.580361483071 -0.001319264127 -978.580351918487 0.000009564584 -978.580368694767 -0.000016776280 -978.580371663010 -0.000002968243 -978.580520385214 -0.000148722204 -978.580526049296 -0.000005664082 -978.580524680669 0.000001368627 -978.580526310492 -0.000001629823 -978.580526359922 -0.000000049431 -978.580526361165 -0.000000001243 -978.580526361296 -0.000000000131 -978.580526361336 -0.000000000040 -978.580526361 13 9.735799567759e+02 -5.915596487041e+03 2.144469041876e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243854 IEndB= 243854 NGot= 402653184 MDV= 402500227 LenX= 402500227 LenY= 402425802 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.753443 -18.747519 -13.993793 -9.985334 -9.935467 -9.932686 -9.929745 -9.926322 -9.922784 -9.922103 -9.921544 -9.920429 -9.919660 -9.918803 -9.917479 -9.917353 -9.917180 -9.917111 -9.916931 -9.916857 -9.916627 -9.915827 -9.913747 -0.941290 -0.926346 -0.839860 -0.790584 -0.786313 -0.741656 -0.698280 -0.694877 -0.688857 -0.684976 -0.683452 -0.647562 -0.595887 -0.583947 -0.583410 -0.557988 -0.555676 -0.549051 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13243 0.85935 0.95004 0.90185 1.21178 1.15451 1.03343 0.40893 0.35813 0.23825 1.13254 0.85915 0.97350 0.88133 1.28344 1.03407 1.04543 0.43784 0.32254 0.26231 1.15935 0.83097 0.82508 0.73630 1.18149 0.92120 0.91873 0.39199 0.08360 0.05935 1.17432 0.81419 0.73417 0.60936 0.90715 0.90941 0.82107 0.18162 0.11279 0.07504 1.17432 0.81422 0.73509 0.61291 0.92509 0.82481 0.88841 0.18028 0.04741 0.14280 1.17428 0.81408 0.72464 0.74404 0.90031 0.83640 0.91716 0.16232 0.11098 0.16415 1.17441 0.81415 0.74457 0.61437 0.92958 0.78135 0.87480 0.18482 0.06360 0.13699 1.17441 0.81414 0.74477 0.61412 0.90827 0.91840 0.75859 0.17875 0.14149 0.07030 1.17444 0.81377 0.75332 0.44421 0.87998 0.89479 0.79072 -0.13619 -0.09826 0.16479 1.17462 0.81365 0.78884 0.40869 0.89088 0.75494 0.81891 0.07373 0.14574 0.08471 1.17439 0.81382 0.74785 0.63446 0.92147 0.90128 0.78169 0.17132 0.05301 0.25494 1.17437 0.81386 0.75404 0.45535 0.90635 0.78552 0.91054 -0.11127 0.22148 -0.21984 1.17438 0.81392 0.75651 0.42849 0.86041 0.85720 0.87793 -0.06652 0.00972 -0.13656 1.17440 0.81395 0.75461 0.56159 0.93982 0.75055 0.91505 0.16581 0.23372 0.05180 1.17441 0.81400 0.75492 0.56221 0.90862 0.73749 0.95722 0.05185 0.21395 0.20178 1.17440 0.81398 0.75313 0.56082 0.85183 0.85889 0.89651 0.11406 0.16757 0.20235 1.17440 0.81402 0.75257 0.55955 0.88147 0.84937 0.87615 0.19318 0.13412 0.16523 1.17441 0.81413 0.75445 0.52597 0.90708 0.76109 0.93873 -0.03577 0.23921 0.16027 1.17441 0.81413 0.75473 0.53399 0.93408 0.75854 0.91306 0.13673 0.24345 -0.03167 1.17441 0.81412 0.75472 0.53028 0.87321 0.84805 0.88367 0.18548 0.08292 0.09706 1.17441 0.81413 0.75451 0.53328 0.86091 0.85652 0.88780 0.05450 0.14647 0.15523 1.17444 0.81414 0.75801 0.53746 0.92602 0.74628 0.92163 0.08953 0.23209 0.03166 1.17443 0.81415 0.75606 0.53766 0.86854 0.86252 0.86828 0.13397 0.17915 0.04432 0.50968 0.29153 0.51343 0.27604 0.51176 0.25654 0.51048 0.29751 0.51501 0.25536 0.50829 0.24693 0.51177 0.29606 0.51587 0.27187 0.51587 0.27144 0.51159 0.28828 0.51340 0.23715 0.51493 0.23046 0.51125 0.21825 0.51744 0.23106 0.51592 0.24734 0.51566 0.25446 0.51547 0.25223 0.51578 0.25386 0.51585 0.25481 0.51553 0.25219 0.51552 0.25171 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.248720 -0.232147 -0.108053 -0.339130 -0.345328 -0.548363 -0.318623 -0.323241 0.318432 0.045303 -0.454248 0.309596 0.424514 -0.361285 -0.376440 -0.393543 -0.400070 -0.239572 -0.231472 -0.243932 -0.237771 -0.231265 -0.239077 0.198788 0.210534 0.231704 0.192005 0.229631 0.244786 0.192172 0.212255 0.212690 0.200132 0.249450 0.254608 0.270506 0.251503 0.236739 0.229877 0.232297 0.230361 0.229336 0.232287 0.232774 0.00000 1.75111252e-01 -1.27221617e+00 -7.58268810e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4451 -3.2337 -1.9273 3.7907 -124.9644 -140.0855 -131.1258 11.8670 -10.6513 5.3154 7.0941 -8.0269 0.9327 11.8670 -10.6513 5.3154 116.3998 -51.8044 -45.1022 -1.1316 -25.9886 6.1218 8.2359 -5.8857 -0.9450 -15.6787 -4516.6804 -5320.9355 -1233.5404 -102.2028 49.0397 -97.8076 170.2919 86.9740 -125.5115 -1731.1515 -939.7921 -1058.5354 -22.2170 -22.8566 -135.0668 0 -978.5805264 9.456E-9 1.001E-5 5.2743267,-5.9677999,0.6934732,8.8228253,-7.9190129,3.9518445 C01 [X(C20H21N1O2)] 0.1751113 -1.2722162 -0.7582688 @ 0.000002008 0.000005845 0.000001957 0.000002055 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0.000006094 0.000012676 0.000005394 -0.000003092 -0.000000986 0.000002072 -0.000002043 -0.000002163 -0.000002326 0.000004643 0.000004301 0.000003179 0.000003728 0.000002710 -0.000001141 -0.000000773 -0.000000362 -0.000002367 0.000003474 -0.000000734 0.000001715 0.000000009 0.000004800 -0.000001034 -0.000008605 -0.000000596 0.000003241 0.000001784 -0.000004150 -0.000000849 -0.000000186 -0.000004417 -0.000001348 -0.000005365 0.000000638 -0.000001181 -0.000011907 0.000001571 0.000000833 0.000006469 -0.000004424 0.000001425 0.000003133 -0.000003214 -0.000001726 -0.000010133 -0.000002758 0.000001666 0.000008972 286.2194999999998 AuxInfo=1/0/N:23,22,20,21,18,19,16,17,14,15,4,5,7,8,11,6,13,12,9,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,17.3,18.3,19.3,20.3,22.1/rA:44OO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s1s5;s6;s2s9;s9;s10;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000288942 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:23,22,20,21,18,19,16,17,14,15,4,5,7,8,11,6,13,12,9,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,17.3,18.3,19.3,20.3,22.1/rA:44OO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s1s5;s6;s2s9;s9;s10;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8970.inp" -scrdir="/scratch/" chk=000288942-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000288942 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000269 0.000055 0.086203 0.026138 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.470401e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1818.9669190678 272 636 272 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:23,22,20,21,18,19,16,17,14,15,4,5,7,8,11,6,13,12,9,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,17.3,18.3,19.3,20.3,22.1/rA:44OO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s1s5;s6;s2s9;s9;s10;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.569272 0.000000 2.886223 3.195740 0.000000 2.481733 4.517256 1.479460 0.000000 2.487255 3.664767 1.479660 2.456684 0.000000 4.324919 2.840160 1.485126 2.483320 2.505963 0.000000 1.472298 5.246205 2.468954 1.538083 2.882246 3.818263 0.000000 1.474949 4.542466 2.462950 2.873556 1.538000 3.828465 2.408437 0.000000 5.208596 2.399874 2.424720 3.208848 3.671849 1.521790 4.406940 4.743547 0.000000 5.429717 1.272931 2.926181 3.963583 3.870441 2.520454 4.779787 4.698931 1.508371 0.000000 6.183714 3.556080 3.547399 3.912801 4.908661 2.596834 5.163753 5.935583 1.374186 2.497737 0.000000 6.066863 2.405473 3.983591 4.717724 4.986732 3.850037 5.248434 5.481392 2.625071 1.504886 3.078209 0.000000 6.781848 4.869582 4.285211 4.334964 5.623184 3.232830 5.724896 6.731375 2.575114 3.917921 1.478316 4.542077 0.000000 5.964636 3.651485 4.245541 4.530696 5.424232 4.330722 4.897185 5.713498 3.120026 2.561281 3.213134 1.420608 4.500355 0.000000 7.127366 2.866755 5.175351 6.037534 5.966837 5.026568 6.450261 6.380044 3.854066 2.513849 4.286731 1.420524 5.740142 2.451031 0.000000 7.025594 5.319407 4.527533 4.658229 5.645331 3.292448 6.170078 6.928849 3.202078 4.633198 2.558116 5.565658 1.425773 5.723441 6.723634 0.000000 7.576788 6.050089 5.360701 5.110460 6.770313 4.517230 6.356139 7.726080 3.758705 4.964224 2.495795 5.247081 1.425982 4.868986 6.421112 2.444321 0.000000 6.947149 4.816118 5.564162 5.733895 6.675043 5.739895 5.867163 6.768012 4.516772 3.849295 4.464834 2.456397 5.657603 1.412077 2.826196 6.964928 5.781273 0.000000 7.975176 4.253187 6.304910 6.988290 7.127733 6.280310 7.220130 7.347310 5.048293 3.816907 5.283206 2.456108 6.677941 2.828892 1.409089 7.799733 7.128444 2.450157 0.000000 7.951840 6.726139 5.695331 5.599620 6.756062 4.561987 7.085401 8.011538 4.587142 6.033674 3.842390 6.905401 2.466736 6.939319 8.071673 1.411325 2.818247 8.111054 9.090044 0.000000 8.436335 7.317475 6.373782 5.975531 7.716611 5.509498 7.241580 8.704934 4.991236 6.291213 3.802633 6.651244 2.470060 6.252251 7.822234 2.825726 1.409664 7.119718 8.521802 2.444105 0.000000 7.897641 5.060933 6.471339 6.861631 7.438374 6.582117 6.968993 7.521718 5.318792 4.341001 5.358710 2.837887 6.644684 2.449361 2.447290 7.907408 6.850421 1.414425 1.416460 9.109868 8.209284 0.000000 8.607457 7.613371 6.519843 6.191715 7.712225 5.531454 7.573094 8.834575 5.332219 6.749198 4.334605 7.377416 2.857325 7.170329 8.560922 2.452185 2.447600 8.184845 9.417456 1.414202 1.415319 9.250503 0.000000 2.778204 5.288226 2.156728 1.119452 2.783866 2.841531 2.178497 3.331297 3.848311 4.814573 4.438712 5.706706 4.531299 5.555275 7.036983 4.553191 5.296104 6.778463 8.039280 5.285876 5.931795 7.929954 5.926276 0.000000 3.432857 4.632760 2.118735 1.107078 3.405972 2.663094 2.176380 3.857252 2.901515 3.801654 3.252550 4.346942 3.605279 3.930179 5.742462 4.181633 4.184908 5.097092 6.596867 5.098827 5.096167 6.328204 5.498137 1.797727 0.000000 3.433299 3.064697 2.110415 3.399132 1.105523 2.696521 3.856564 2.171281 3.718546 3.618554 5.059434 4.818152 5.916119 5.525977 5.596234 5.914493 7.164673 6.767172 6.829533 7.113447 8.179201 7.343870 8.159708 3.794070 4.214457 0.000000 2.783739 4.524205 2.162589 2.791133 1.118995 2.869516 3.341898 2.177379 4.276720 4.735776 5.407033 5.951159 5.868556 6.363335 6.973780 5.636957 7.028482 7.653723 8.172013 6.590740 7.809703 8.474152 7.616988 2.652972 3.802506 1.805744 0.000000 4.668733 3.895270 2.155521 2.606581 3.096067 1.109296 4.109295 4.426716 2.195015 3.491685 2.775334 4.742976 2.858752 5.055208 5.976791 2.569943 4.111075 6.451263 7.193627 3.674898 4.876420 7.398776 4.701118 2.552573 2.695593 3.475372 3.093901 0.000000 4.787058 2.549023 2.113660 3.375001 2.526723 1.105315 4.571317 3.994484 2.151602 2.727114 3.301196 4.210968 3.965884 4.978363 5.166514 3.801159 5.342078 6.370264 6.517372 5.060479 6.299367 7.033455 6.185849 3.641463 3.724367 2.296726 2.809816 1.793814 0.000000 2.122826 4.929083 2.752321 2.177318 3.289808 4.077581 1.111989 2.677157 4.327669 4.404365 5.081763 4.593468 5.863654 4.146220 5.708664 6.520298 6.440295 4.976368 6.344549 7.542440 7.467478 6.030005 7.968689 3.097658 2.480463 4.060439 4.020805 4.580661 4.820958 0.000000 2.062390 6.286294 3.433746 2.193958 3.866174 4.660121 1.102793 3.336319 5.217537 5.721937 5.782211 6.093583 6.150268 5.548381 7.331968 6.594563 6.587840 6.404766 8.005041 7.343551 7.330253 7.598465 7.680404 2.478391 2.570668 4.893587 4.133772 4.757225 5.489501 1.812110 0.000000 2.063420 5.269596 3.429460 3.859600 2.193945 4.678855 3.334734 1.102424 5.702734 5.608092 6.936500 6.434659 7.701179 6.751033 7.225841 7.781447 8.741964 7.774605 8.198998 8.826914 9.678858 8.449227 9.718463 4.125987 4.894321 2.571147 2.477315 5.226396 4.662644 3.660321 4.114705 0.000000 2.123587 4.148224 2.739832 3.274663 2.174232 4.080424 2.672952 1.110966 4.670160 4.308036 5.873415 4.857867 6.862892 5.097749 5.622687 7.250691 7.815835 6.028446 6.488021 8.430023 8.915870 6.670347 9.194072 4.005714 4.058061 2.466212 3.094173 4.866920 4.258819 2.458256 3.660253 1.811585 0.000000 6.852113 3.806462 4.337488 4.683423 5.700890 3.547812 5.758013 6.592388 2.111650 2.649503 1.099996 2.687474 2.175016 2.695373 3.751162 3.429186 2.694411 3.749393 4.558859 4.596864 4.080791 4.559830 4.865036 5.336728 3.928577 5.785441 6.319624 3.855617 4.182921 5.484860 6.359146 7.621141 6.366212 0.000000 5.361768 3.966061 3.713808 3.707753 5.024537 3.873885 4.145407 5.329682 2.820266 2.781817 2.812611 2.180482 3.908839 1.095269 3.442864 5.132384 4.208952 2.178409 3.923828 6.270136 5.537609 3.442157 6.445195 4.687258 2.969048 5.329510 5.866189 4.439167 4.709755 3.516060 4.689231 6.415569 4.875784 2.540687 0.000000 7.455289 2.559646 5.397192 6.462686 6.001506 5.129974 6.947570 6.524106 4.102973 2.681580 4.686591 2.166427 6.123118 3.434099 1.095127 6.932188 6.962648 3.920892 2.187347 8.308026 8.334693 3.448055 8.938083 7.401379 6.299118 5.442747 6.971937 6.118883 5.033037 6.289236 7.908242 7.265995 5.802720 4.282306 4.334454 0.000000 6.789447 4.790036 4.179947 4.600817 5.100599 2.801683 6.131121 6.504869 3.003911 4.346242 2.797981 5.502411 2.185284 5.902491 6.585001 1.094399 3.438882 7.225240 7.785715 2.169826 3.918390 8.067582 3.437953 4.478620 4.360957 5.233447 5.035342 2.125128 3.030449 6.514668 6.686498 7.270582 6.868392 3.761676 5.410895 6.635917 0.000000 7.720423 6.128271 5.628642 5.337260 7.093460 4.959321 6.405326 7.898299 3.969553 4.937666 2.684863 4.898720 2.180681 4.303274 6.017350 3.438499 1.097092 5.014769 6.535742 3.915275 2.174378 6.098630 3.440473 5.701684 4.313181 7.483540 7.492297 4.751067 5.832284 6.317661 6.615499 8.960909 7.850700 2.479214 3.694863 6.690156 4.346831 0.000000 7.170392 5.768596 6.067792 5.977383 7.226340 6.341824 5.985015 7.205647 5.184422 4.733939 4.991418 3.448233 6.004712 2.176616 3.921772 7.362932 5.902498 1.095717 3.443167 8.396134 7.148463 2.179273 8.308885 6.986116 5.247811 7.456665 8.162726 6.944215 7.088989 5.090025 6.345081 8.230316 6.504490 4.294412 2.508041 5.016317 7.748171 5.029664 0.000000 8.875020 4.923091 7.243771 8.006513 7.962054 7.194354 8.205901 8.158228 5.990613 4.687571 6.246871 3.447924 7.636787 3.924429 2.174633 8.718368 8.099928 3.442904 1.095537 10.013947 9.481641 2.181197 10.364387 9.056114 7.661124 7.562385 9.015155 8.136126 7.323538 7.313649 9.015560 8.939735 7.255436 5.506049 5.019342 2.524439 8.654633 7.508788 4.348356 0.000000 8.370436 7.269514 6.187677 6.153738 7.071717 5.031149 7.651996 8.392547 5.293470 6.726169 4.727531 7.731288 3.455178 7.871429 8.868467 2.172931 3.913682 9.092008 9.959225 1.095711 3.438140 10.062079 2.178799 5.692147 5.809430 7.396436 6.751540 4.067359 5.364804 8.209452 7.912707 9.111754 8.911964 5.546122 7.215072 9.009635 2.491533 5.010602 9.417366 10.858333 0.000000 9.165323 8.221651 7.263196 6.744246 8.637981 6.498305 7.897672 9.533833 5.905737 7.132029 4.669355 7.323286 3.458919 6.768104 8.462095 3.921339 2.174008 7.468831 9.022239 3.438706 1.095650 8.573267 2.180789 6.719681 5.796261 9.143047 8.756328 5.895578 7.332480 8.077431 7.879278 10.530379 9.709072 4.775564 6.051677 9.054517 5.013725 2.500659 7.358741 9.973872 4.346091 0.000000 8.749914 6.130331 7.498974 7.809040 8.450246 7.657769 7.810159 8.434274 6.392408 5.436687 6.360365 3.933753 7.585664 3.442028 3.440021 8.889201 7.663218 2.180351 2.182338 10.046356 8.979904 1.095867 10.094761 8.882802 7.247427 8.373080 9.496292 8.456027 8.126277 6.824118 8.367073 9.342648 7.541751 5.508196 4.347253 4.356464 9.101413 6.826102 2.510466 2.512989 11.025718 9.245474 0.000000 9.442982 8.684627 7.488964 7.081539 8.629838 6.530191 8.431421 9.742356 6.412397 7.839640 5.430054 8.468509 3.952867 8.227537 9.648360 3.444961 3.441052 9.205369 10.484835 2.182244 2.182802 10.285416 1.095543 6.710334 6.415326 9.110719 8.448125 5.635793 7.157340 8.887087 8.450734 10.593866 10.158574 5.938322 7.479213 10.023940 4.341344 4.345866 9.274523 11.427405 2.513320 2.515265 11.101903 0.000000 C20H21NO2 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 0 286.2194999999998 AuxInfo=1/0/N:23,22,20,21,18,19,16,17,14,15,4,5,7,8,11,6,13,12,9,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,17.3,18.3,19.3,20.3,22.1/rA:44OO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s1s5;s6;s2s9;s9;s10;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2514179 0.1964753 0.1339782 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83167 LenC2= 14196 LenP2D= 44369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 9.92D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 261 262 262 264 264 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -978.267697093760 -978.369217403463 -0.101520309703 -978.426373628243 -0.057156224780 -976.797508411788 1.628865216455 -978.404480406570 -1.606971994782 -978.565514309557 -0.161033902987 -978.576964835654 -0.011450526098 -978.579890585976 -0.002925750322 -978.580217174797 -0.000326588821 -978.580253360866 -0.000036186069 -978.580486994839 -0.000233633973 -978.580492034512 -0.000005039672 -978.580488112673 0.000003921838 -978.580494808841 -0.000006696168 -978.580495201950 -0.000000393109 -978.580495215131 -0.000000013181 -978.580495215482 -0.000000000352 -978.580495215553 -0.000000000071 -978.580495215595 -0.000000000041 -978.580495216 19 9.735800759241e+02 -5.915596473118e+03 2.144468982911e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244306 IEndB= 244306 NGot= 402653184 MDV= 402499775 LenX= 402499775 LenY= 402425350 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652468 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= 770000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 6.71D+02 1.72D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 1.35D+02 2.39D+00. 132 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 5.07D-01 5.05D-02. 132 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 2.26D-04 8.42D-04. 87 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 3.16D-08 1.48D-05. 4 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 2.93D-12 1.39D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 1.54D-15 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 622 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.476 16.464 219.100 18.651 -34.430 197.880 528.031 26.445 378.907 76.203 -110.229 429.583 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7210.400S 2018-04-14T01:12:03.000+02:00 -18.75343 -18.74751 -13.99377 -9.98533 -9.93546 -9.93268 -9.92975 -9.92632 -9.92277 -9.92211 -9.92153 -9.92042 -9.91967 -9.91881 -9.91749 -9.91736 -9.91719 -9.91710 -9.91694 -9.91686 -9.91664 -9.91584 -9.91375 -0.94128 -0.92633 -0.83986 -0.79060 -0.78632 -0.74165 -0.69828 -0.69488 -0.68885 -0.68498 -0.68345 -0.64756 -0.59589 -0.58395 -0.58341 -0.55799 -0.55568 -0.54905 -0.52396 -0.49956 -0.49080 -0.46976 -0.45798 -0.44059 -0.43767 -0.42689 -0.41742 -0.41552 -0.41155 -0.41025 -0.40181 -0.39407 -0.39187 -0.38417 -0.38274 -0.37601 -0.36063 -0.35715 -0.35331 -0.34572 -0.34047 -0.33454 -0.33245 -0.32134 -0.31567 -0.31255 -0.31094 -0.30946 -0.30393 -0.30098 -0.26604 -0.25201 -0.23721 -0.23670 -0.23525 -0.21412 -0.19988 -0.19881 -0.16633 -0.09976 -0.06618 -0.04846 -0.04653 -0.02205 0.01094 0.05803 0.07853 0.08134 0.08453 0.08859 0.09790 0.10159 0.10690 0.11649 0.11816 0.12096 0.12212 0.12752 0.13026 0.13140 0.13261 0.13813 0.14420 0.15088 0.15397 0.15757 0.16405 0.16456 0.17605 0.18437 0.18570 0.19011 0.19467 0.20585 0.20864 0.21037 0.21221 0.21506 0.21675 0.22284 0.22718 0.24036 0.24086 0.25429 0.25562 0.26063 0.26904 0.27412 0.27642 0.28512 0.28730 0.29737 0.30281 0.31550 0.31823 0.32242 0.32588 0.32891 0.33603 0.34048 0.34763 0.35043 0.35379 0.35739 0.36028 0.36386 0.36859 0.36976 0.37311 0.37582 0.38168 0.38662 0.39146 0.39584 0.39917 0.40221 0.40775 0.40918 0.41543 0.42101 0.42218 0.42911 0.43738 0.44716 0.45313 0.46236 0.46563 0.47016 0.48374 0.49977 0.50513 0.50866 0.51203 0.51512 0.53205 0.54216 0.55140 0.56310 0.57992 0.59308 0.60148 0.61194 0.61700 0.62194 0.62742 0.64078 0.64681 0.66511 0.68435 0.69297 0.71253 0.71441 0.72505 0.75093 0.76688 0.80580 0.81752 0.83341 0.84879 0.87462 0.89035 0.89553 0.90657 0.90836 0.91223 0.92179 0.92836 0.93995 0.94584 0.95481 0.95750 0.96445 0.99310 1.00291 1.00828 1.02399 1.03370 1.03867 1.05987 1.07574 1.08911 1.10922 1.11460 1.12166 1.12536 1.13230 1.14056 1.16066 1.16824 1.17986 1.20154 1.20568 1.22379 1.25186 1.25982 1.27792 1.32685 1.34612 1.36919 1.41243 1.47964 1.49245 1.49800 1.53841 1.70330 1.73125 22.27861 22.38171 22.47598 22.49098 22.53212 22.54217 22.54714 22.55716 22.57068 22.59428 22.61020 22.63932 22.65508 22.65573 22.66980 22.67377 22.68645 22.75665 22.76626 22.77280 31.53980 41.52843 41.56620 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.248755 -0.232203 -0.107987 -0.339136 -0.345169 -0.548616 -0.318427 -0.323363 0.318717 0.045329 -0.454257 0.309528 0.424540 -0.361161 -0.376498 -0.393724 -0.400066 -0.239549 -0.231476 -0.243871 -0.237857 -0.231228 -0.239073 0.198798 0.210503 0.231657 0.191967 0.229669 0.244806 0.192105 0.212214 0.212716 0.200140 0.249443 0.254537 0.270538 0.251566 0.236724 0.229865 0.232301 0.230337 0.229380 0.232265 0.232778 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C C C C C C C C C C C C -0.248755 -0.232203 -0.107987 0.070165 0.078454 -0.074140 0.085891 0.089492 0.318717 0.045329 -0.204815 0.309528 0.424540 -0.106625 -0.105961 -0.142158 -0.163342 -0.009685 0.000825 -0.013534 -0.008477 0.001037 -0.006296 0.00000 9.26638638e-01 -9.70520481e-01 6.50752019e-01 3.03475605e+02 1.64638878e+01 2.19100152e+02 1.86510741e+01 -3.44304258e+01 1.97880199e+02 -11.2213 -0.0009 -0.0006 0.0006 1.6578 7.4962 15.7944 23.7524 30.7422 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3292 23.6560 30.3027 38.3758 47.8064 58.6102 86.6254 92.9705 131.0137 139.5694 172.8393 197.5860 225.5298 247.1486 273.4511 308.5003 326.2772 356.2577 372.7739 392.2612 402.6544 405.4937 409.7812 421.2825 470.1286 494.6493 519.7626 545.6366 591.3334 606.2385 614.2804 615.2607 651.2798 694.1537 702.9103 706.1202 727.2278 760.8029 769.1110 798.5837 809.6331 826.8789 843.6169 853.0595 860.9531 884.7643 898.2290 925.5568 941.5511 946.2892 976.8511 979.8909 987.1484 988.4221 989.5739 996.5996 997.9812 1003.7972 1025.9846 1027.3169 1028.0579 1052.1492 1079.9099 1081.0225 1083.5196 1095.9045 1123.6083 1130.6552 1162.6972 1173.4906 1174.0044 1184.9538 1191.4099 1192.4692 1218.9829 1233.2173 1264.3403 1272.0207 1293.6217 1300.1439 1315.2482 1318.7992 1329.3634 1337.3266 1355.7993 1362.6143 1371.2994 1374.7184 1383.4664 1391.1759 1432.9556 1436.7730 1444.0947 1448.2186 1451.5480 1454.6350 1463.8104 1476.1325 1481.0640 1534.4811 1578.7286 1587.3422 1607.2165 1608.6852 1627.0033 2862.6417 2871.6494 2951.0304 2959.3071 2964.5642 3021.1265 3040.0713 3045.7925 3078.9462 3085.8001 3089.3944 3120.2740 3126.2404 3130.3304 3136.1412 3143.2910 3147.7736 3156.4225 3156.8873 3167.8216 3168.8187 5.2007 5.7208 3.1605 4.2959 3.9450 4.7781 4.9547 4.7243 5.1551 4.4721 5.1372 4.7087 3.9461 1.9594 3.4482 6.1036 3.0855 2.2795 5.0677 2.0676 4.1561 2.9562 3.0245 4.4253 2.7546 3.5315 4.8463 3.7961 3.1818 3.0448 6.3321 6.3880 5.0623 3.5899 1.8971 1.5482 3.9267 1.8535 2.8359 3.2182 3.5259 4.2889 1.5898 1.2575 1.2511 2.4692 1.6420 1.9748 1.5426 1.8487 1.4571 2.4509 1.4011 4.4970 6.0609 1.6041 1.9981 1.3373 2.1978 2.1548 2.1357 2.0474 2.5867 1.9455 1.6315 2.2238 2.5214 2.4364 2.5513 1.0562 1.0586 1.1282 1.0746 1.1212 1.4400 1.8510 2.8222 1.3523 1.2864 1.4898 1.3522 1.3636 1.4662 1.2314 1.3815 1.9444 1.2623 1.9153 8.4532 2.4457 2.2585 2.1970 1.0842 1.0834 1.0874 1.0943 1.1084 2.2518 2.2485 9.8879 5.7675 6.2632 6.0470 6.0154 7.8562 1.0702 1.0693 1.0667 1.0639 1.0660 1.0890 1.0915 1.0949 1.0964 1.0983 1.0874 1.0868 1.0849 1.0868 1.0880 1.0926 1.0925 1.0954 1.0961 1.1011 1.1006 0.0006 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