Gaussian 09 GINC-KIMIK2029 CBGUSER 000237727 EM64L-G09RevD.01 9-Jan-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 252.18339999999984 0 1 AuxInfo=1/0/N:18,19,10,11,20,16,17,5,6,9,14,15,7,8,12,13,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/CRV:5.3,6.3,7.3,11.3,12.3,15.3,16.3,19.1/rA:44OO1NNCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s1s5;s1s6;s3;s7;s8;s2s4s9;s4;s13;s13;s14;s15;s14;s15;s16s17;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s4;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6344.inp" -scrdir="/scratch/" chk=000237727.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 000237727 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 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 7 8 12 5 6 9 12 13 35 7 21 22 8 23 24 10 25 11 26 12 27 28 29 30 31 32 33 34 14 15 16 18 17 19 20 36 20 37 38 39 40 41 42 43 44 1.441 1.4496 1.2171 1.5 1.4976 1.4948 1.4003 1.4436 1.0255 1.545 1.1132 1.1115 1.546 1.1104 1.1089 1.5245 1.1171 1.5214 1.1119 1.5369 1.1108 1.1135 1.095 1.1034 1.0971 1.0991 1.0981 1.0936 1.4166 1.4137 1.4004 1.495 1.4046 1.4905 1.3969 1.0879 1.3939 1.0886 1.0987 1.0991 1.1079 1.1095 1.0982 1.0955 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 7 5 5 6 12 12 13 3 3 3 7 7 21 3 3 3 8 8 23 1 1 1 5 5 10 1 1 1 6 6 11 3 3 3 12 12 27 7 7 7 29 29 30 8 8 8 32 32 33 2 2 4 4 4 14 13 13 16 13 13 17 14 14 20 15 15 20 14 14 14 38 38 39 15 15 15 41 41 42 16 16 17 1 3 3 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 8 6 9 9 13 35 35 7 21 22 21 22 22 8 23 24 23 24 24 5 10 25 10 25 25 6 11 26 11 26 26 12 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 4 9 9 14 15 15 16 18 18 17 19 19 20 36 36 20 37 37 38 39 40 39 40 40 41 42 43 42 43 43 17 44 44 115.1226 109.9593 110.357 111.4951 123.4195 117.4577 114.5746 109.7719 108.3673 112.7778 109.8617 109.2881 106.7052 107.1821 113.3113 109.1358 110.0791 109.8595 107.259 110.5373 111.2702 100.229 112.8934 110.2796 110.9425 109.2763 103.82 108.0776 112.4075 110.8144 112.1004 107.2305 110.7222 114.4154 110.0346 108.2926 106.1078 111.4319 112.0517 110.5369 107.1828 107.7219 107.7143 110.4358 111.4559 112.0168 106.0758 108.1815 108.4402 124.2272 121.5783 114.09 118.7477 120.5868 120.6223 119.089 121.528 119.3745 118.7222 121.7381 119.5396 120.4747 119.8371 119.6872 120.7902 119.4476 119.7622 112.0547 111.0669 112.6644 106.8724 106.2981 107.5473 109.9754 111.8915 113.0762 106.6068 107.3262 107.6539 120.2953 119.7956 119.9091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 7 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 13 13 35 35 12 12 35 35 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 1 1 1 5 5 5 25 25 25 1 1 1 6 6 6 26 26 26 3 3 27 27 28 28 4 4 15 15 4 4 14 14 13 13 18 18 13 13 13 16 16 16 13 13 19 19 13 13 13 17 17 17 14 14 36 36 15 15 37 37 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 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 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 20 20 5 10 25 6 11 26 7 21 22 7 21 22 8 23 24 8 23 24 12 27 28 12 27 28 2 9 2 9 14 15 14 15 1 10 25 1 10 25 1 10 25 1 11 26 1 11 26 1 11 26 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 2 4 2 4 2 4 16 18 16 18 17 19 17 19 20 36 20 36 38 39 40 38 39 40 20 37 20 37 41 42 43 41 42 43 17 44 17 44 16 44 16 44 -53.7881 72.4842 -170.1287 57.8433 177.9692 -62.8306 -59.1919 -179.1764 62.9247 177.4029 57.4184 -60.4805 62.4263 -59.2107 -178.6482 -174.8368 63.5262 -55.9114 -79.9489 159.9968 40.162 157.5424 37.488 -82.3468 -13.8282 169.8477 -168.5711 15.1049 -118.979 63.3985 36.4181 -141.2044 52.7277 -72.6321 162.6408 171.7978 46.438 -78.2891 -71.4442 163.1959 38.4689 -60.0301 -174.734 58.9586 63.6148 -51.0891 -177.3964 -178.4874 66.8088 -59.4986 151.3466 -88.5591 31.5942 -83.6909 36.4034 156.5566 40.6741 160.7684 -79.0784 59.3161 -58.3264 179.9699 177.2959 59.6534 -62.0503 -57.0936 -174.736 63.5602 119.0967 -64.4708 -120.4113 56.0212 -4.8435 171.589 -177.9078 1.0278 -0.2862 178.6494 178.3782 -1.7227 0.8004 -179.3005 -0.425 179.9276 -179.3838 0.9687 162.9813 -77.5698 43.1593 -18.086 101.3628 -137.9081 -0.6187 179.3568 179.4799 -0.5446 -70.0492 48.2312 169.9974 109.8491 -131.8705 -10.1043 0.612 -179.4472 -179.74 0.2008 -0.0796 179.9796 179.945 0.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 14196 NPrTT= 71368 LenC2= 12642 LenP2D= 39966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.46D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00180 0.00483 0.00493 0.00560 0.00734 0.00880 0.00975 0.00991 0.01378 0.01502 0.01606 0.01748 0.01818 0.01998 0.02094 0.02107 0.02124 0.02149 0.02193 0.02492 0.03154 0.03663 0.03917 0.04178 0.04302 0.04631 0.04799 0.05189 0.05193 0.05552 0.05639 0.05722 0.05756 0.05775 0.06249 0.06516 0.07179 0.07188 0.07258 0.07264 0.07380 0.07895 0.08727 0.08958 0.09086 0.09776 0.10157 0.13717 0.14228 0.15002 0.15513 0.15794 0.15913 0.15954 0.15993 0.15996 0.15999 0.16000 0.16000 0.16005 0.16007 0.16022 0.16037 0.16039 0.16121 0.16204 0.16501 0.18374 0.19439 0.20358 0.22018 0.22852 0.23491 0.24182 0.24772 0.24778 0.25019 0.25247 0.26499 0.27950 0.28720 0.30032 0.30366 0.30624 0.31629 0.31887 0.32283 0.32329 0.32424 0.32433 0.32523 0.32542 0.32628 0.32694 0.32754 0.32932 0.33272 0.33539 0.33777 0.33796 0.33846 0.33881 0.33920 0.33976 0.34092 0.34190 0.34331 0.34490 0.34847 0.34940 0.35034 0.35168 0.37027 0.37909 0.39599 0.40917 0.43230 0.43417 0.45072 0.45293 0.45904 0.46438 0.51293 0.68669 0.90681 RFO step: Lambda=-4.04492342D-08. 1 2 0.00072984 0.00000087 0.00000083 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.80284 2.79973 2.39274 2.82063 2.82006 2.80633 2.61542 2.71794 1.95222 2.92136 2.09026 2.11045 2.91068 2.11251 2.09020 2.91012 2.08883 2.88950 2.09955 2.91863 2.09255 2.10063 2.08884 2.08590 2.08560 2.08445 2.08702 2.08852 2.69620 2.69630 2.67321 2.86784 2.67862 2.86220 2.66727 2.07178 2.66480 2.07168 2.08447 2.09274 2.08989 2.08908 2.09067 2.08486 2.07042 1.96690 1.92126 1.94780 1.95869 2.20390 1.96612 2.11152 1.94637 1.90007 1.92416 1.91791 1.89191 1.88239 1.93592 1.94050 1.89534 1.89331 1.90908 1.88897 1.91490 1.95197 1.79795 1.99517 1.88828 1.90407 1.91811 1.84972 1.90610 1.96825 1.89607 1.92471 1.99876 1.89881 1.97300 1.85258 1.87067 1.86159 1.92303 1.95192 1.91383 1.88777 1.88844 1.89748 1.91962 1.92725 1.93596 1.88650 1.89411 1.89934 2.19442 2.11081 1.97657 2.06972 2.09775 2.11541 2.07331 2.11074 2.09908 2.06184 2.12803 2.09320 2.10823 2.07892 2.09595 2.11807 2.07220 2.09286 1.93337 1.95411 1.94169 1.87273 1.88911 1.86960 1.92817 1.94393 1.93527 1.86330 1.90020 1.89087 2.08938 2.09699 2.09681 -0.97468 1.25830 -2.98244 0.99138 3.12298 -1.08697 -0.99301 -3.11202 1.10954 3.10326 0.98425 -1.07738 1.00225 -1.10611 3.10065 -3.10024 1.07459 -1.00184 -1.53644 2.67749 0.61299 2.58074 0.51148 -1.55302 0.04167 -3.04366 -3.03843 0.15943 -2.16063 1.00711 0.91477 -2.20068 0.96890 -1.23987 2.91824 3.07752 0.86875 -1.25633 -1.15247 2.92195 0.79688 -0.99433 -3.05387 1.09017 1.14171 -0.91784 -3.05699 -3.08454 1.13910 -1.00005 2.91240 -1.27056 0.83568 -1.18138 0.91885 3.02508 0.93501 3.03523 -1.14172 1.01601 -1.06454 3.11153 3.11527 1.03472 -1.07239 -1.04489 -3.12544 1.05064 2.82756 -0.36728 -1.36044 1.72790 0.62399 -2.57086 -3.12103 0.03136 -0.00586 -3.13666 3.13075 0.00549 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0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00005 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00008 0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00005 -0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00008 0.00025 0.00014 0.00007 0.00000 -0.00001 0.00015 0.00006 0.00009 0.00014 0.00004 0.00008 -0.00001 0.00004 -0.00002 -0.00004 0.00001 -0.00004 -0.00066 -0.00071 -0.00067 -0.00069 -0.00074 -0.00071 0.00013 -0.00033 0.00017 -0.00029 0.00000 0.00002 -0.00005 -0.00002 -0.00022 -0.00047 -0.00038 -0.00023 -0.00048 -0.00039 -0.00016 -0.00041 -0.00032 -0.00007 0.00002 0.00000 -0.00013 -0.00003 -0.00005 -0.00005 0.00004 0.00002 -0.00026 -0.00029 -0.00022 -0.00007 -0.00010 -0.00004 -0.00011 -0.00014 -0.00008 0.00004 0.00004 0.00003 -0.00004 -0.00003 -0.00005 0.00001 0.00002 0.00000 0.00026 0.00070 0.00033 0.00077 0.00032 0.00076 0.00007 -0.00007 0.00005 -0.00009 -0.00006 -0.00011 -0.00003 -0.00008 -0.00001 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-0.00004 -0.00005 -0.00001 0.00008 -0.00003 -0.00004 -0.00003 0.00008 -0.00005 0.00004 0.00007 -0.00011 0.00004 -0.00001 -0.00003 0.00000 -0.00004 0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00008 0.00007 0.00000 0.00002 -0.00003 0.00004 0.00001 0.00002 -0.00004 0.00005 -0.00007 -0.00003 0.00006 -0.00003 -0.00014 -0.00005 -0.00017 0.00008 -0.00004 -0.00006 0.00002 -0.00012 -0.00008 0.00014 0.00000 0.00004 -0.00008 -0.00008 -0.00011 -0.00019 -0.00019 -0.00022 -0.00023 -0.00023 -0.00018 -0.00019 -0.00019 -0.00014 -0.00001 -0.00021 -0.00027 -0.00047 -0.00044 -0.00033 -0.00016 -0.00005 0.00004 -0.00019 -0.00007 0.00002 -0.00021 -0.00009 0.00012 -0.00011 0.00001 0.00009 0.00017 0.00016 0.00006 0.00014 0.00013 0.00016 0.00024 0.00023 -0.00078 -0.00087 -0.00073 -0.00069 -0.00078 -0.00064 -0.00068 -0.00077 -0.00063 0.00003 0.00003 0.00000 -0.00006 -0.00006 -0.00009 0.00003 0.00003 0.00000 0.00043 0.00063 0.00044 0.00064 0.00042 0.00061 0.00017 -0.00008 0.00006 -0.00019 -0.00015 -0.00016 -0.00004 -0.00005 -0.00002 -0.00003 0.00022 0.00021 -0.00280 -0.00284 -0.00288 -0.00304 -0.00308 -0.00313 -0.00002 -0.00002 -0.00001 0.00000 0.00100 0.00098 0.00090 0.00099 0.00096 0.00089 -0.00003 0.00005 -0.00002 0.00006 0.00005 -0.00003 0.00005 -0.00003 2.80282 2.79975 2.39266 2.82072 2.82019 2.80639 2.61544 2.71790 1.95223 2.92134 2.09026 2.11043 2.91066 2.11247 2.09020 2.91017 2.08882 2.88949 2.09952 2.91864 2.09256 2.10063 2.08884 2.08587 2.08559 2.08447 2.08702 2.08853 2.69620 2.69627 2.67324 2.86783 2.67862 2.86220 2.66728 2.07178 2.66481 2.07169 2.08447 2.09280 2.08987 2.08908 2.09071 2.08486 2.07041 1.96696 1.92131 1.94773 1.95861 2.20400 1.96601 2.11154 1.94633 1.89998 1.92414 1.91808 1.89186 1.88241 1.93591 1.94047 1.89529 1.89333 1.90909 1.88904 1.91485 1.95219 1.79783 1.99515 1.88838 1.90393 1.91808 1.84972 1.90611 1.96816 1.89620 1.92469 1.99876 1.89882 1.97298 1.85257 1.87072 1.86156 1.92293 1.95196 1.91385 1.88774 1.88845 1.89756 1.91965 1.92728 1.93599 1.88646 1.89406 1.89933 2.19450 2.11078 1.97653 2.06968 2.09783 2.11536 2.07335 2.11082 2.09897 2.06188 2.12802 2.09317 2.10823 2.07888 2.09599 2.11808 2.07218 2.09287 1.93338 1.95403 1.94176 1.87274 1.88914 1.86957 1.92821 1.94393 1.93529 1.86326 1.90024 1.89079 2.08934 2.09705 2.09678 -0.97482 1.25825 -2.98261 0.99146 3.12294 -1.08703 -0.99299 -3.11213 1.10946 3.10339 0.98425 -1.07734 1.00217 -1.10619 3.10054 -3.10043 1.07440 -1.00206 -1.53668 2.67725 0.61281 2.58055 0.51129 -1.55315 0.04166 -3.04387 -3.03870 0.15896 -2.16107 1.00678 0.91460 -2.20073 0.96894 -1.24005 2.91817 3.07754 0.86854 -1.25642 -1.15234 2.92185 0.79689 -0.99423 -3.05370 1.09033 1.14176 -0.91770 -3.05686 -3.08439 1.13934 -0.99982 2.91163 -1.27142 0.83494 -1.18207 0.91807 3.02444 0.93433 3.03447 -1.14235 1.01603 -1.06451 3.11154 3.11521 1.03467 -1.07247 -1.04486 -3.12541 1.05064 2.82799 -0.36666 -1.36000 1.72854 0.62441 -2.57024 -3.12086 0.03128 -0.00580 -3.13684 3.13060 0.00532 0.01596 -3.10932 -0.00799 -3.13539 3.12313 -0.00427 2.93537 -1.25818 0.83317 -0.19551 1.89412 -2.29772 -0.01280 3.13954 3.11282 -0.01803 -1.29968 0.76801 2.87506 1.85851 -2.35699 -0.24993 0.01118 -3.13368 3.13844 -0.00642 -0.00051 -3.13884 3.13021 -0.00811 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000008 0.005090 0.000730 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.418862e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 7 8 12 5 6 9 12 13 35 7 21 22 8 23 24 10 25 11 26 12 27 28 29 30 31 32 33 34 14 15 16 18 17 19 20 36 20 37 38 39 40 41 42 43 44 1.4832 1.4816 1.2662 1.4926 1.4923 1.485 1.384 1.4383 1.0331 1.5459 1.1061 1.1168 1.5403 1.1179 1.1061 1.54 1.1054 1.5291 1.111 1.5445 1.1073 1.1116 1.1054 1.1038 1.1037 1.103 1.1044 1.1052 1.4268 1.4268 1.4146 1.5176 1.4175 1.5146 1.4115 1.0963 1.4102 1.0963 1.1031 1.1074 1.1059 1.1055 1.1063 1.1033 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 6 12 12 13 3 3 3 7 7 21 3 3 3 8 8 23 1 1 1 5 5 10 1 1 1 6 6 11 3 3 3 12 12 27 7 7 7 29 29 30 8 8 8 32 32 33 2 2 4 4 4 14 13 13 16 13 13 17 14 14 20 15 15 20 14 14 14 38 38 39 15 15 15 41 41 42 16 16 17 1 3 3 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 8 6 9 9 13 35 35 7 21 22 21 22 22 8 23 24 23 24 24 5 10 25 10 25 25 6 11 26 11 26 26 12 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 4 9 9 14 15 15 16 18 18 17 19 19 20 36 36 20 37 37 38 39 40 39 40 40 41 42 43 42 43 43 17 44 44 112.695 110.08 111.6007 112.2248 126.2741 112.6507 120.9812 111.5188 108.866 110.2464 109.8879 108.3983 107.8531 110.9202 111.1826 108.5952 108.4784 109.3821 108.2299 109.7158 111.8398 103.015 114.315 108.1903 109.0949 109.8995 105.9813 109.2116 112.7725 108.6368 110.2776 114.5203 108.7935 113.0444 106.1449 107.1816 106.6615 110.1814 111.8368 109.6544 108.1614 108.1997 108.7177 109.9858 110.4232 110.9223 108.0882 108.5247 108.8242 125.731 120.9407 113.2494 118.5862 120.1925 121.204 118.792 120.9367 120.2685 118.1346 121.9272 119.9316 120.7927 119.1132 120.0891 121.3564 118.7285 119.9123 110.7738 111.9622 111.2507 107.2996 108.2382 107.1205 110.4758 111.3789 110.8826 106.7592 108.8732 108.3387 119.7125 120.1488 120.1384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 7 7 7 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 13 13 35 35 12 12 35 35 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 1 1 1 5 5 5 25 25 25 1 1 1 6 6 6 26 26 26 3 3 27 27 28 28 4 4 15 15 4 4 14 14 13 13 18 18 13 13 13 16 16 16 13 13 19 19 13 13 13 17 17 17 14 14 36 36 15 15 37 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 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 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 7 7 7 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 20 5 10 25 6 11 26 7 21 22 7 21 22 8 23 24 8 23 24 12 27 28 12 27 28 2 9 2 9 14 15 14 15 1 10 25 1 10 25 1 10 25 1 11 26 1 11 26 1 11 26 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 2 4 2 4 2 4 16 18 16 18 17 19 17 19 20 36 20 36 38 39 40 38 39 40 20 37 20 37 41 42 43 41 42 43 17 44 17 44 16 44 16 -55.8448 72.0953 -170.8811 56.8019 178.9338 -62.2789 -56.8951 -178.3055 63.572 177.8035 56.3931 -61.7294 57.4246 -63.3753 177.6543 -177.6309 61.5692 -57.4012 -88.0317 153.4087 35.1217 147.8654 29.3058 -88.9812 2.3873 -174.3887 -174.0895 9.1346 -123.7947 57.7033 52.4123 -126.0897 55.5139 -71.039 167.2031 176.3287 49.7757 -71.9821 -66.0315 167.4155 45.6577 -56.9708 -174.9739 62.4619 65.4149 -52.5882 -175.1524 -176.7313 65.2655 -57.2987 166.8684 -72.7976 47.8807 -67.688 52.646 173.3243 53.572 173.906 -65.4156 58.2128 -60.9939 178.2777 178.492 59.2853 -61.4432 -59.8678 -179.0745 60.1971 162.0074 -21.0438 -77.9476 99.0013 35.752 -147.2992 -178.8218 1.7966 -0.3355 -179.7171 179.3787 0.3144 0.9166 -178.1478 -0.4565 -179.6427 178.9293 -0.2568 168.3446 -71.926 47.902 -11.0279 108.7015 -131.4704 -0.732 179.8834 178.3518 -1.0329 -74.5238 43.9474 164.6773 106.4282 -135.1005 -14.3707 0.6424 -179.5498 179.8206 -0.3716 -0.0325 -179.8403 179.345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18339999999984 AuxInfo=1/0/N:18,19,10,11,20,16,17,5,6,9,14,15,7,8,12,13,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/CRV:5.3,6.3,7.3,11.3,12.3,15.3,16.3,19.1/rA:44OO1NNCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s1s5;s1s6;s3;s7;s8;s2s4s9;s4;s13;s13;s14;s15;s14;s15;s16s17;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s4;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.928240 0.000000 2.837125 3.376675 0.000000 5.510171 2.315000 2.933977 0.000000 2.454701 3.596014 1.499964 3.827090 0.000000 2.443589 4.738029 1.497589 4.120489 2.454840 0.000000 1.441005 4.978323 2.490932 4.815344 1.544988 2.901564 0.000000 1.449597 5.813664 2.449655 4.976732 2.885156 1.546003 2.439574 0.000000 4.251894 2.408811 1.494796 2.465712 2.458504 2.473403 3.822767 3.803671 0.000000 2.448382 5.231213 3.127270 4.627719 2.558075 3.745373 1.524529 3.070499 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3.910692 2.540992 1.495009 3.836765 2.500034 4.305027 0.000000 8.261328 2.919733 5.544467 2.932654 6.206364 6.737385 7.422403 7.807406 4.504578 7.289174 9.137598 3.177383 2.537082 3.834763 1.490482 4.307745 2.501730 5.077779 0.000000 8.863414 5.157477 6.860694 4.240886 7.258204 8.133956 7.859279 8.582145 6.594114 7.002940 10.006855 5.167859 2.797795 2.428333 2.433110 1.396907 1.393858 3.789672 3.789429 0.000000 3.407709 2.945412 2.131049 3.499817 1.113187 3.413256 2.189708 3.868719 2.665694 2.715429 5.291839 2.713980 4.275866 4.595037 5.250891 5.755111 6.279214 4.256452 5.604944 6.495156 0.000000 2.804561 3.929497 2.185441 4.604248 1.111465 2.771154 2.181006 3.365921 2.757311 3.488543 4.475893 3.614811 5.687451 6.152126 6.629650 7.404922 7.797609 5.699660 6.714083 8.136195 1.784892 0.000000 2.734821 5.088083 2.189007 4.895439 2.748334 1.110360 3.301131 2.191281 2.807767 4.453274 2.740258 4.270055 6.269975 6.798894 7.304296 8.190546 8.609450 6.181256 7.280287 8.996186 3.770155 2.600592 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1.113547 5.013172 5.446967 2.162497 4.653960 5.618735 5.280060 6.894081 6.624583 5.643333 4.924214 7.322636 2.827035 2.481514 2.897809 3.340664 4.731225 4.827596 1.777705 0.000000 3.351741 5.298005 3.846629 4.961379 3.020740 4.679478 2.177890 4.130068 4.988803 1.095011 5.425723 4.891763 5.274857 4.775357 6.488472 5.660220 7.139570 3.799762 7.364128 6.782949 2.803988 3.873359 5.316661 5.493551 2.432081 3.831472 5.870769 5.462970 0.000000 2.973058 4.705535 2.753668 3.718478 2.679402 3.531622 2.191953 3.091359 3.963472 1.103358 4.505899 3.948734 4.227017 3.797613 5.588538 4.931591 6.391200 2.634586 6.453776 6.119150 2.732306 3.760945 4.425925 4.105782 3.100910 2.511687 4.630347 4.723413 1.769266 0.000000 2.534541 6.280245 3.904477 5.469800 3.473731 4.192883 2.168277 3.136651 5.318565 1.097132 4.175426 5.575881 5.992268 5.440834 7.348730 6.435777 8.087754 4.140558 8.217448 7.694157 3.782115 4.320201 4.911292 4.909004 2.658569 2.668722 5.970629 5.923514 1.770349 1.777007 0.000000 2.575149 7.974963 4.609768 7.056992 4.838131 3.502381 3.955696 2.165707 5.920548 4.434958 1.099084 7.001299 8.134755 8.026971 9.466075 9.282485 10.534993 6.809278 9.922526 10.454605 5.835753 5.134401 3.752934 3.859203 4.429435 2.523417 6.024041 6.378934 5.447722 4.702087 3.972721 0.000000 2.581682 7.419650 4.141922 6.879063 4.377290 2.814864 3.945030 2.177790 5.203605 4.927958 1.098141 6.529311 8.138113 8.324427 9.350473 9.672148 10.556514 7.327045 9.552027 10.699621 5.482007 4.333029 2.551763 3.252641 4.345558 3.112037 5.252679 5.414051 5.907846 5.189632 4.826307 1.755656 0.000000 3.324350 7.511581 4.216488 6.450502 4.937893 2.840116 4.574911 2.181310 5.235962 5.133070 1.093627 6.440127 7.660612 7.774916 8.901546 9.098208 10.066799 6.737657 9.183467 10.154276 5.958993 5.211741 3.095359 2.711403 5.289568 2.584587 5.027679 5.748800 6.216968 5.066102 4.940221 1.775983 1.778115 0.000000 5.019245 3.190194 2.643732 1.025452 3.766085 3.585376 4.533426 4.300767 2.565844 4.279679 5.608367 2.082435 2.089727 2.656659 3.290130 4.015031 4.455157 2.610137 3.826067 4.742116 3.690805 4.629657 4.498989 3.391406 5.571630 3.864783 2.637448 3.643083 4.799871 3.295319 4.978271 6.287404 6.243128 5.631270 0.000000 8.050268 5.943771 6.643324 4.617043 6.941613 7.785479 7.117076 7.841705 6.851699 5.945351 9.208853 5.667827 3.417341 2.158858 3.905370 1.087884 3.402928 2.699074 5.395470 2.154094 6.295424 7.964773 8.763847 7.850507 7.853387 7.025880 7.266922 7.712263 5.703683 5.100814 6.400099 9.449632 10.018878 9.411981 4.741514 0.000000 9.855171 4.950282 7.447614 4.636024 7.917091 8.743027 8.851642 9.516674 6.749182 8.303080 10.930611 5.261129 3.412554 3.898867 2.158988 3.404589 1.088583 5.393509 2.697263 2.152734 7.127168 8.602001 9.448096 8.653160 9.578075 9.052758 6.978289 7.278741 8.131378 7.439076 9.139509 11.547038 11.493596 11.023603 5.393955 4.297248 0.000000 5.873717 5.480169 4.991854 3.954177 5.233297 5.950894 5.077549 5.712593 5.649865 3.779444 7.031813 4.889053 3.443799 2.162314 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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 1.13234 0.85939 0.94191 0.90405 1.13424 1.07923 1.22376 0.36025 0.23595 0.38243 1.13242 0.85924 0.97002 0.83883 1.26873 1.08999 1.05913 0.37853 0.22206 0.38279 1.15951 0.83076 0.83563 0.78288 1.00826 1.00067 0.97034 0.22534 0.16213 0.15791 1.15918 0.83108 0.82191 0.76988 0.99089 0.98554 1.13291 0.18470 0.16242 0.41439 1.17433 0.81414 0.73066 0.64399 0.92651 0.84310 0.86478 0.15993 0.11897 0.09607 1.17435 0.81414 0.73435 0.62036 0.85230 0.88287 0.89494 0.13569 0.13376 0.12903 1.17443 0.81404 0.74644 0.53064 0.83451 0.83454 0.88336 0.10614 0.07056 0.07204 1.17443 0.81404 0.74588 0.52298 0.91550 0.80691 0.83044 0.06383 0.04411 0.06742 1.17431 0.81407 0.72974 0.68818 0.85683 0.94432 0.84566 0.10409 0.22654 0.10263 1.17419 0.81427 0.72499 0.69253 0.91656 0.91718 0.90161 0.18515 0.22526 0.18836 1.17420 0.81427 0.72627 0.69384 0.88381 0.91720 0.93089 0.15625 0.21042 0.23311 1.17451 0.81394 0.79171 0.26365 0.88893 0.84659 0.76259 0.08971 0.06371 0.15530 1.17432 0.81384 0.75303 0.39394 0.82869 0.87076 0.88848 -0.02009 0.16484 -0.01394 1.17435 0.81391 0.75645 0.35886 0.91183 0.80794 0.88341 -0.08371 0.15092 -0.14208 1.17438 0.81386 0.76120 0.35810 0.90649 0.79226 0.89421 -0.14290 0.12836 -0.07018 1.17435 0.81404 0.75147 0.53624 0.90830 0.81304 0.91365 0.07379 0.23419 0.21214 1.17436 0.81403 0.75258 0.53548 0.91965 0.80952 0.90312 0.15356 0.23827 0.13913 1.17414 0.81421 0.71904 0.75388 0.91357 0.91636 0.92094 0.18651 0.21407 0.25173 1.17414 0.81426 0.72094 0.73683 0.94424 0.93288 0.87928 0.25126 0.23812 0.16181 1.17438 0.81411 0.75557 0.50872 0.92734 0.79404 0.90347 0.12230 0.17968 0.05120 0.51083 0.25467 0.51303 0.27452 0.51197 0.28957 0.51435 0.27885 0.51415 0.26776 0.51650 0.27689 0.51000 0.26074 0.50803 0.26164 0.51340 0.25495 0.51576 0.25314 0.51059 0.25294 0.51060 0.25029 0.51060 0.26055 0.51365 0.28421 0.49243 0.18561 0.52048 0.24175 0.51994 0.24068 0.51251 0.24955 0.51192 0.25608 0.51085 0.24934 0.49880 0.20937 0.51125 0.26782 0.51590 0.26184 0.51980 0.25293 0.9035 2.8299 0.2909 2.9849 -123.8610 -125.1000 -114.7335 -0.6654 7.1487 2.8642 -2.6295 -3.8685 6.4980 -0.6654 7.1487 2.8642 -122.2435 56.7853 -43.6648 10.9952 -2.7294 6.7315 -16.1067 17.1090 -24.0664 11.3674 -6942.5819 -998.2653 -1503.6721 -263.2740 242.7630 -392.9540 243.0764 122.3329 203.8589 -1291.8511 -1361.3044 -421.4971 41.2117 23.9015 -140.5128 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:18,19,10,11,20,16,17,5,6,9,14,15,7,8,12,13,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/CRV:5.3,6.3,7.3,11.3,12.3,15.3,16.3,19.1/rA:44OO1NNCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s1s5;s1s6;s3;s7;s8;s2s4s9;s4;s13;s13;s14;s15;s14;s15;s16s17;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s4;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.523381 0.000000 2.899971 3.701656 0.000000 5.314973 2.359133 2.750260 0.000000 2.477251 4.303038 1.492612 3.497013 0.000000 2.474038 4.884529 1.492309 4.019924 2.446299 0.000000 1.483197 5.721559 2.512076 4.469685 1.545916 2.906237 0.000000 1.481553 6.161898 2.498175 4.875461 2.896566 1.540265 2.467899 0.000000 4.294046 2.449399 1.485044 2.447135 2.462775 2.471602 3.838812 3.833127 0.000000 2.504152 6.043648 3.173404 4.286201 2.592651 3.737263 1.539967 3.100812 4.498421 0.000000 2.404255 7.428834 3.866302 6.279953 4.276599 2.556105 3.765629 1.529059 5.026587 4.435717 0.000000 5.389152 1.266185 2.548434 1.384022 3.305281 3.795941 4.628390 4.979412 1.544473 4.889558 6.297615 0.000000 6.552918 2.977663 4.160367 1.438273 4.778475 5.402592 5.610516 6.136799 3.837350 5.133875 7.542806 2.517861 0.000000 6.819529 4.073622 4.856596 2.463341 5.130784 6.160265 5.702750 6.633917 4.822263 4.946249 8.101751 3.607237 1.426766 0.000000 7.717597 3.257859 5.153324 2.483653 5.975037 6.253581 6.895980 7.121872 4.565695 6.471109 8.425368 3.184997 1.426820 2.486132 0.000000 8.174784 5.092401 6.254884 3.752571 6.536890 7.528175 7.053026 7.969815 6.153024 6.179600 9.413485 4.836936 2.445592 1.414602 2.847373 0.000000 8.926580 4.471536 6.484026 3.762937 7.205610 7.605456 8.032077 8.376499 5.955957 7.436565 9.692852 4.532259 2.439751 2.834629 1.417464 2.440040 0.000000 5.957556 4.623194 4.517179 2.895669 4.392082 5.835123 4.700086 6.065074 4.835618 3.828437 7.570410 3.951802 2.562230 1.517594 3.878246 2.543301 4.352144 0.000000 7.913300 3.058713 5.171561 2.951438 6.240079 6.051164 7.303165 7.122835 4.323705 7.118570 8.271750 3.153370 2.572080 3.883380 1.514611 4.361487 2.538841 5.133619 0.000000 9.135221 5.260054 6.956848 4.262655 7.452980 8.166208 8.109066 8.755609 6.634590 7.322688 10.141660 5.215518 2.824620 2.457157 2.465353 1.411459 1.410152 3.845544 3.844932 0.000000 3.434949 3.867002 2.125820 3.113262 1.106118 3.402193 2.185578 3.893273 2.673521 2.775000 5.332163 2.997405 4.218403 4.406949 5.488227 5.778906 6.622971 3.600939 5.946964 6.754287 0.000000 2.761238 4.608516 2.151479 4.320801 1.116801 2.733884 2.174150 3.317947 2.741959 3.522614 4.449324 3.808993 5.639754 6.068964 6.756793 7.467578 8.024865 5.360501 6.880874 8.340304 1.796714 0.000000 2.755058 5.193263 2.163858 4.783690 2.746628 1.117892 3.326066 2.171077 2.766489 4.470499 2.734576 4.274063 6.210848 7.007078 7.026297 8.394911 8.412008 6.651925 6.714395 9.020498 3.755928 2.559234 0.000000 3.427486 4.918555 2.122055 4.054594 3.399832 1.106088 3.900631 2.174080 2.688552 4.489563 2.844533 3.872287 5.357961 6.278586 5.994698 7.574908 7.348775 6.195624 5.594955 8.047253 4.228211 3.742940 1.801870 0.000000 2.039641 6.367903 3.438166 5.318389 2.163000 3.820997 1.105362 3.352947 4.615289 2.169570 4.438279 5.385307 6.405806 6.369024 7.735878 7.683565 8.829596 5.217356 8.204151 8.816567 2.578649 2.388155 4.008582 4.876246 0.000000 2.124310 6.235038 2.755074 4.585081 3.293352 2.168076 2.736975 1.111033 4.117825 2.769977 2.179436 4.988490 5.688105 6.094055 6.666511 7.354992 7.831790 5.564954 6.785008 8.140309 4.099674 3.993220 3.085085 2.475582 3.731437 0.000000 4.763237 2.845235 2.119213 2.987548 3.368212 2.504319 4.600723 3.994463 1.107328 5.247340 4.956142 2.136047 4.288638 5.450149 4.738120 6.709251 6.155075 5.658906 4.159075 7.012445 3.738766 3.566566 2.740684 2.284602 5.447653 4.282263 0.000000 4.586545 2.608657 2.175638 3.296983 2.597937 3.012945 4.102794 4.373088 1.111606 5.016955 5.472280 2.152993 4.608382 5.514024 5.325952 6.830903 6.679598 5.426069 5.063284 7.335084 2.755037 2.435462 2.908650 3.412526 4.660784 4.860386 1.779800 0.000000 3.445289 5.967393 3.698975 4.269328 2.914424 4.558427 2.183542 4.132821 4.813317 1.105368 5.508157 4.929015 4.916326 4.476661 6.321613 5.637713 7.165448 3.153405 7.154013 6.887133 2.666720 3.827476 5.244683 5.317344 2.468224 3.823245 5.695979 5.249290 0.000000 2.893518 5.623396 2.860342 3.621967 2.824163 3.434506 2.203283 2.934049 4.138497 1.103813 4.321476 4.408828 4.423564 4.360583 5.679241 5.586535 6.651360 3.496575 6.289576 6.622383 3.017066 3.881005 4.367026 3.953167 3.100859 2.300717 4.756581 4.869875 1.789092 0.000000 2.668781 7.132156 4.095294 5.309358 3.530488 4.371069 2.175509 3.373829 5.495007 1.103650 4.443689 5.958999 6.092003 5.817463 7.405698 6.959954 8.312780 4.657440 8.066277 8.129381 3.817669 4.335730 5.071258 5.096401 2.536435 2.970444 6.167138 6.011451 1.789394 1.793967 0.000000 2.627198 8.309073 4.661483 6.975785 4.876887 3.506599 4.033314 2.169714 5.942599 4.504061 1.103044 7.134037 8.164321 8.575518 9.113530 9.848892 10.317368 7.922813 9.079073 10.655295 5.886800 5.109592 3.747521 3.841996 4.580953 2.515007 5.960049 6.402857 5.593758 4.493532 4.238135 0.000000 2.657722 7.619363 4.157143 6.774103 4.414060 2.808901 4.046972 2.176297 5.170654 5.018634 1.104401 6.580880 8.117967 8.727451 9.000408 10.084253 10.320773 8.169686 8.769689 10.814125 5.516484 4.304095 2.524756 3.224413 4.538261 3.098702 5.093176 5.402913 6.030200 5.057600 5.083260 1.786859 0.000000 3.386764 7.552374 4.229190 6.412707 4.950547 2.833899 4.625125 2.183215 5.220505 5.151290 1.105198 6.445434 7.628483 8.309789 8.354346 9.572251 9.615586 7.961038 8.057015 10.170353 5.972382 5.178812 3.094084 2.676503 5.408921 2.532356 4.926972 5.773591 6.225521 4.824304 5.206637 1.792431 1.796899 0.000000 4.438087 3.204966 2.160485 1.033068 2.939769 3.346973 3.665091 3.982870 2.443470 3.386978 5.415041 2.020892 2.159988 2.835022 3.288682 4.184966 4.498959 2.860173 3.740515 4.864264 2.760350 3.903263 4.241599 3.462624 4.601309 3.605152 3.005823 3.395748 3.533886 2.640500 4.368674 6.039393 5.988729 5.594190 0.000000 8.598817 6.011327 6.948070 4.630983 7.052966 8.231292 7.409434 8.530355 6.979974 6.409818 9.986271 5.727880 3.438074 2.170757 3.943708 1.096340 3.435010 2.735817 5.457798 2.178481 6.241869 7.997383 9.105630 8.364082 7.939272 7.882930 7.616758 7.616263 5.740155 5.927129 7.092042 10.329458 10.675932 10.215901 4.940973 0.000000 9.838951 5.063598 7.313267 4.647339 8.132113 8.356439 9.010412 9.195845 6.671832 8.456971 10.448596 5.269917 3.431663 3.930907 2.169076 3.433952 1.096288 5.448429 2.722970 2.175363 7.591802 8.909441 9.134514 7.995741 9.835211 8.658565 6.734818 7.378235 8.231012 7.634324 9.328548 11.110330 11.069544 10.284803 5.409327 4.341655 0.000000 6.717807 5.539673 5.536661 3.973011 5.243750 6.843221 5.401775 6.962338 5.883760 4.421898 8.455759 4.980126 3.466320 2.169626 4.649571 2.637600 4.849446 1.103055 6.014486 4.042980 4.391192 6.171419 7.640737 7.252136 5.765711 6.440375 6.740696 6.400600 3.570074 4.242481 5.109503 8.721270 9.060097 8.898390 3.958666 2.372311 5.924842 0.000000 5.271231 5.103718 4.189707 3.037300 4.119762 5.336786 4.132149 5.339042 4.812915 3.027065 6.800739 4.202351 2.979295 2.187827 4.305968 3.216707 4.883175 1.107430 5.441622 4.459671 3.553783 5.183240 6.241647 5.694041 4.743889 4.721296 5.573121 5.518448 2.503418 2.580613 3.754296 7.060512 7.487392 7.189049 2.627409 3.393235 5.959440 1.780348 0.000000 5.504400 4.086204 3.996876 2.735857 3.648564 5.406250 4.150023 5.754977 4.239493 3.598192 7.283239 3.458977 2.810955 2.177794 4.183616 3.338802 4.860709 1.105924 5.266514 4.536690 2.713498 4.508098 6.086588 5.899871 4.561430 5.451115 5.188250 4.653101 2.878643 3.479877 4.549589 7.701847 7.751101 7.761301 2.752357 3.607064 5.936980 1.789798 1.780603 0.000000 8.014513 2.364634 5.151896 3.127683 6.138150 6.083657 7.370088 7.308105 4.048915 7.383262 8.460287 2.859477 2.987216 4.310454 2.165090 4.877581 3.178977 5.453666 1.105496 4.429805 5.808701 6.627953 6.588587 5.706692 8.197039 7.129536 3.902631 4.580999 7.384377 6.667322 8.395477 9.337285 8.829743 8.302718 4.031797 5.955086 3.338842 6.336627 5.878818 5.375128 0.000000 7.196402 3.210658 4.531534 2.747758 5.764262 5.217155 6.756698 6.273714 3.802460 6.625645 7.331164 2.958551 2.805967 4.178349 2.177085 4.872599 3.354800 5.241002 1.106335 4.553060 5.658056 6.412963 5.915011 4.645537 7.726414 5.934464 3.462366 4.671148 6.823793 5.742583 7.525182 8.150849 7.852722 7.044068 3.303814 5.948582 3.627036 6.220942 5.336751 5.354794 1.775227 0.000000 8.908361 4.060480 6.206877 4.015368 7.321559 6.990947 8.348754 8.039343 5.365446 8.104924 9.115663 4.247347 3.467752 4.642778 2.168526 4.849906 2.637658 6.002264 1.103259 4.039211 7.044414 7.963667 7.658676 6.433207 9.271723 7.651075 5.090053 6.096308 8.149813 7.225643 9.014389 9.915768 9.643475 8.807678 4.754224 5.924176 2.369983 6.810555 6.306553 6.238984 1.796762 1.791431 0.000000 10.172777 6.263897 8.047217 5.358268 8.516916 9.248673 9.130603 9.803403 7.724562 8.277680 11.180497 6.291219 3.920234 3.448309 3.454719 2.178524 2.177237 4.720685 4.715395 1.095619 7.791802 9.407524 10.112839 9.113009 9.812283 9.151033 8.087144 8.409393 7.795876 7.589400 9.036429 11.664103 11.876982 11.194109 5.944078 2.511384 2.506954 4.725977 5.336215 5.459065 5.296083 5.477765 4.718112 0.000000 0.6154956 0.1787610 0.1578602 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= 244 244 244 244 244 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 71368 LenC2= 12595 LenP2D= 39820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.83D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 243 243 243 243 243 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -882.446221210256 -882.471716759829 -0.025495549573 -882.714767122619 -0.243050362791 -882.027850832601 0.686916290018 -882.813049056379 -0.785198223778 -882.872460961639 -0.059411905260 -882.874664120668 -0.002203159029 -882.874728355870 -0.000064235202 -882.874759621028 -0.000031265158 -882.874675403814 0.000084217214 -882.874675620465 -0.000000216651 -882.874675784167 -0.000000163702 -882.874676074217 -0.000000290050 -882.874676101988 -0.000000027771 -882.874676103151 -0.000000001163 -882.874676103308 -0.000000000157 -882.874676103336 -0.000000000028 -882.874676103 17 8.791391306992e+02 -5.301426088226e+03 1.916958264754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.55462483e-01 1.11337528e+00 1.14466435e-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 7 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 0.020438540 0.001156507 -0.000535998 -0.024246223 -0.065080019 -0.003116454 0.010854601 -0.003396290 0.016192899 -0.002738209 0.000141349 -0.010017869 -0.008353105 -0.001362326 -0.005731603 -0.008326076 0.008376863 -0.009414619 0.000500067 -0.015921808 -0.006214667 0.005832477 0.002835972 0.009546092 -0.002445990 0.004998615 -0.003881813 -0.007401354 0.003958576 -0.003035446 0.002912370 0.005749586 -0.002597206 0.020011365 0.056815683 0.012346885 0.002721897 0.001623155 0.004881054 0.001618222 0.001040717 -0.000725020 -0.000948279 -0.002618715 0.003173168 -0.002313544 0.000991824 -0.003812675 -0.002931409 -0.002935716 0.001839377 0.011520928 -0.000612858 -0.003970960 0.004498886 -0.010411114 0.010577399 -0.010728000 0.000103888 -0.007138027 0.003371994 0.002804591 0.000784925 0.001992484 0.001412296 0.004714247 0.003034059 -0.003710322 -0.000904771 -0.001194017 -0.000785920 -0.001792619 -0.010384001 0.000200387 0.001692195 -0.001373969 0.002202465 0.005821166 0.000622432 0.002046365 -0.005189549 0.000008109 -0.000389063 -0.003880765 -0.002534430 -0.005476999 -0.003562556 0.006284692 -0.000753918 -0.000005045 0.003930591 0.001819585 -0.003290293 -0.000552259 0.001732536 -0.003488223 0.000207597 -0.004617756 0.002921305 -0.002057905 0.006041278 0.004665457 0.005181267 -0.004235561 0.001888589 0.000774957 0.002171388 -0.005107215 -0.003264303 -0.001946432 0.003111194 -0.002733104 0.000738941 -0.002701169 0.003141374 0.006295792 0.001889916 -0.006933762 0.002209172 0.002777280 -0.000980689 0.002685875 0.000909089 0.003532403 0.003231070 0.003097307 -0.006302026 0.000911057 -0.000451667 -0.004248654 -0.000040716 -0.002263320 0.065080019 0.009517882 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -882.897042217153 -882.897047021537 -0.000004804384 -882.897046922374 0.000000099163 -882.897047048327 -0.000000125952 -882.897047053445 -0.000000005118 -882.897047055022 -0.000000001578 -882.897047055118 -0.000000000096 -882.897047055119 0.000000000000 -882.897047055 8 8.784186952578e+02 -5.266127970615e+03 1.899601977340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.762523 -18.729098 -14.024736 -14.018309 -9.996801 -9.958340 -9.955472 -9.939604 -9.937400 -9.934324 -9.933846 -9.914778 -9.912180 -9.899875 -9.898293 -9.896318 -9.896094 -9.893703 -9.891749 -9.878427 -0.942273 -0.936244 -0.860848 -0.844852 -0.770020 -0.732859 -0.707858 -0.696410 -0.677673 -0.655874 -0.640058 -0.625515 -0.608870 -0.583579 -0.564876 -0.549945 -0.524850 -0.502021 -0.497474 -0.478216 -0.460845 -0.447887 -0.434550 -0.429388 -0.423458 -0.416106 -0.402138 -0.396629 -0.380231 -0.379441 -0.375353 -0.369694 -0.365800 -0.359112 -0.356090 -0.355168 -0.352825 -0.344201 -0.338740 -0.334745 -0.330470 -0.325737 -0.320201 -0.312496 -0.306481 -0.300554 -0.299733 -0.292245 -0.259586 -0.240390 -0.216604 -0.209000 -0.203707 -0.201380 -0.187550 -0.041112 -0.027339 -0.012052 0.039858 0.055721 0.069100 0.079807 0.085114 0.087805 0.088899 0.097451 0.101132 0.106873 0.117903 0.119661 0.125101 0.128103 0.137687 0.140518 0.141429 0.146152 0.149572 0.151029 0.151917 0.158415 0.162121 0.166696 0.171260 0.176674 0.181422 0.183569 0.184420 0.191930 0.193966 0.196176 0.205302 0.214787 0.217884 0.222041 0.227408 0.232055 0.239862 0.246979 0.252826 0.257642 0.265330 0.267930 0.275389 0.285751 0.288532 0.297514 0.306481 0.309421 0.313977 0.322653 0.326812 0.330754 0.338666 0.345372 0.356769 0.359960 0.364478 0.368204 0.374303 0.378359 0.382123 0.391356 0.393132 0.399915 0.404555 0.410087 0.410210 0.418608 0.429707 0.433732 0.436855 0.444980 0.455987 0.458298 0.467360 0.475925 0.491294 0.500796 0.508040 0.516884 0.524444 0.542165 0.547456 0.566335 0.578103 0.595978 0.621479 0.630862 0.657223 0.664677 0.685726 0.696389 0.708736 0.719404 0.761629 0.779768 0.808010 0.810766 0.821483 0.846031 0.859501 0.867693 0.878951 0.890432 0.897426 0.902685 0.919079 0.940275 0.949994 0.954987 0.959448 0.971591 0.985578 0.998234 1.017520 1.024799 1.031872 1.053010 1.057551 1.081448 1.081508 1.095800 1.098284 1.104030 1.118307 1.134795 1.142318 1.152326 1.173401 1.180506 1.194668 1.203193 1.211027 1.223589 1.237391 1.259304 1.263570 1.278867 1.314482 1.318902 1.346773 1.389017 1.444028 1.486889 1.521153 1.555238 1.734982 1.747649 22.318869 22.433177 22.475009 22.529048 22.559765 22.573450 22.601578 22.624794 22.630265 22.632791 22.643075 22.655859 22.662783 22.695131 22.703456 22.801838 31.521306 31.539120 41.541745 41.580292 29.117774 29.117300 22.044464 22.049460 15.957276 15.959853 15.959425 15.955454 15.955942 15.957028 15.957089 15.955255 15.955316 15.955660 15.954934 15.954887 15.955622 15.956155 15.955928 15.955383 2.432483 2.357854 1.944872 1.993793 1.567951 1.462329 1.492664 1.608056 1.617500 1.497123 1.435651 1.493833 1.511390 1.583613 1.512839 1.549003 1.454275 1.595988 1.329066 1.325117 1.262910 1.321532 1.184682 1.123410 1.245121 1.172460 1.503181 1.278925 1.227078 1.046814 1.255789 1.367710 1.217701 1.023026 1.110219 1.276692 1.152810 1.783070 1.224786 1.381398 1.554839 1.249506 1.353734 1.298357 1.362226 1.303530 1.327870 1.418939 2.031566 1.674707 2.127576 1.188893 2.151572 1.657277 1.953837 1.655834 1.430400 1.913721 1.619861 1.629175 1.242422 1.247213 1.222420 1.214049 1.286700 1.183545 1.497856 1.281229 1.556486 1.270779 1.166218 1.452478 1.389043 1.185857 1.196435 1.339501 1.368947 1.206339 1.225009 1.138607 1.340010 1.273678 1.385059 1.214468 1.176933 1.170328 1.201510 1.338045 1.262252 1.316387 1.526746 1.522842 1.614190 1.680642 1.498378 1.373538 1.628404 1.175269 1.366042 1.587858 1.536188 1.417071 1.538480 1.567567 1.609130 1.508871 1.416055 1.567778 1.808827 1.480655 1.819638 1.759888 1.666777 2.148947 1.750850 1.877389 2.017791 1.751595 2.174773 2.214973 2.273052 1.921961 2.029425 1.465989 2.049488 2.143118 1.962868 1.900901 2.186931 2.046077 1.878799 1.791875 1.992873 2.111760 1.995268 2.178839 2.279065 1.997470 2.488992 1.867623 1.949258 1.896570 2.332116 2.169524 2.159201 2.088284 1.988123 3.151177 2.323225 2.294159 2.064410 2.182920 2.676956 2.163431 2.558705 2.153706 2.599598 2.676909 2.716414 2.863388 2.872916 2.728090 2.660219 2.868538 2.822041 2.843423 2.927462 2.893066 2.950847 2.922038 2.866987 2.943652 2.951337 2.994327 2.947321 2.887858 2.857367 2.716584 2.629242 2.643513 2.693441 2.711450 2.777049 2.709644 2.745604 2.665785 2.693381 2.588358 2.842154 2.659696 2.936141 2.841856 2.833479 2.778422 2.886675 2.685968 2.820394 2.796328 2.699565 2.898506 2.723103 2.907661 2.962958 3.580609 3.579947 3.804332 5.177853 5.189364 57.410644 57.408365 57.408678 57.415523 57.410250 57.387962 57.409096 57.394348 57.390035 57.393607 57.386637 57.392368 57.390903 57.397724 57.390037 57.383628 80.073571 80.070984 105.845525 105.843554 8.784186952578D+02 PT6728.800S Tue Jan 9 19:03:31 2018 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 N 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 -0.253541 -0.201735 -0.133436 -0.452874 -0.372472 -0.371807 -0.066711 0.014463 -0.486351 -0.740106 -0.740264 0.149364 0.146129 0.368113 0.384196 -0.431218 -0.439702 -0.864455 -0.853772 -0.230810 0.234503 0.212446 0.198464 0.206803 0.218091 0.206610 0.229259 0.230332 0.231647 0.231096 0.236473 0.239110 0.228853 0.202141 0.321955 0.237772 0.239384 0.237935 0.231999 0.239808 0.291834 0.220939 0.222259 0.227273 0.00000 -9.95834 -9.95547 -9.93960 -9.93740 -9.93432 -9.93385 -9.91478 -9.91218 -9.89987 -9.89829 -9.89632 -9.89609 -9.89370 -9.89175 -9.87843 -0.94227 -0.93624 -0.86085 -0.84485 -0.77002 -0.73286 -0.70786 -0.69641 -0.67767 -0.65587 -0.64006 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-0.87803 -0.54420 -2.34254 1.68916 -0.90183 1.37722 -0.25529 0.52151 -0.17316 0.07667 -0.29644 0.13629 0.03303 1.39216 0.17794 -0.06874 0.46347 2.67422 1.11694 -0.99873 0.12731 -0.06836 0.01651 -0.05164 0.00851 -0.00172 0.00534 -0.13440 0.00655 -0.01522 0.00475 -0.01728 -0.01422 -0.00042 -0.05719 0.03754 0.08578 -0.02188 -0.04365 -0.03317 -0.03610 0.00214 -0.01287 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 N 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 H 1S 2S 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 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 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 N 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 H 1S|2S|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 1.13243 0.85932 0.94695 0.92249 1.10940 1.20390 1.08552 0.36326 0.36174 0.28234 1.13251 0.85919 0.97204 0.86250 1.23710 1.06338 1.07958 0.37368 0.28658 0.37762 1.15942 0.83087 0.82751 0.77175 1.02839 1.04363 0.93101 0.23875 0.21641 0.10239 1.15914 0.83110 0.81877 0.75930 0.98040 1.03498 1.10548 0.16258 0.24158 0.37316 1.17433 0.81414 0.73160 0.63273 0.91987 0.87897 0.83439 0.15993 0.13349 0.08436 1.17434 0.81415 0.73391 0.62154 0.85774 0.89054 0.88339 0.13848 0.10889 0.14178 1.17447 0.81403 0.74539 0.54902 0.82107 0.85018 0.86358 0.10041 0.06272 0.08749 1.17444 0.81403 0.74317 0.53381 0.90442 0.86546 0.77287 0.06620 0.08039 0.03740 1.17431 0.81409 0.73175 0.66707 0.86282 0.90407 0.88301 0.09576 0.16512 0.15369 1.17423 0.81434 0.72508 0.69293 0.90776 0.90337 0.90642 0.18616 0.19195 0.20395 1.17422 0.81430 0.72514 0.70289 0.88440 0.91931 0.91640 0.15740 0.21848 0.20874 1.17456 0.81406 0.79079 0.26595 0.89663 0.81037 0.76817 0.08277 0.10201 0.15545 1.17435 0.81387 0.75274 0.40456 0.80706 0.83916 0.93000 -0.02298 0.20007 -0.04509 1.17440 0.81393 0.75619 0.38581 0.91173 0.77259 0.89522 -0.09340 0.20657 -0.18495 1.17442 0.81388 0.75994 0.38369 0.91357 0.75455 0.90225 -0.14279 0.20285 -0.13202 1.17438 0.81407 0.75132 0.55159 0.90732 0.77611 0.93278 0.06304 0.25716 0.19898 1.17439 0.81406 0.75224 0.54850 0.91557 0.77307 0.92521 0.11476 0.25536 0.14480 1.17419 0.81426 0.72032 0.74553 0.91035 0.92104 0.90038 0.20955 0.22622 0.21127 1.17417 0.81427 0.72132 0.73978 0.93003 0.94429 0.86343 0.23597 0.24396 0.16125 1.17441 0.81414 0.75531 0.52020 0.93245 0.75882 0.91546 0.13278 0.24225 -0.01265 0.51417 0.26816 0.51119 0.27243 0.50963 0.29739 0.51456 0.26986 0.51787 0.26381 0.51692 0.28469 0.50958 0.25034 0.50780 0.26017 0.51004 0.26739 0.51113 0.27624 0.50817 0.25173 0.50840 0.25230 0.50829 0.26788 0.50851 0.28901 0.47689 0.18183 0.51678 0.25140 0.51652 0.25139 0.51150 0.25608 0.51002 0.25706 0.50784 0.26059 0.50170 0.21102 0.50853 0.27774 0.51251 0.26876 0.51625 0.25909 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 N 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 -0.267359 -0.244177 -0.150122 -0.466467 -0.363831 -0.364751 -0.068362 0.007797 -0.451698 -0.706184 -0.721266 0.139221 0.146278 0.361906 0.369652 -0.426742 -0.417960 -0.833120 -0.828482 -0.233162 0.217671 0.216380 0.192987 0.215580 0.218317 0.198389 0.240075 0.232029 0.222566 0.212632 0.240100 0.239296 0.223829 0.202478 0.341284 0.231827 0.232094 0.232414 0.232916 0.231566 0.287281 0.213735 0.218726 0.224658 0.00000 6.89656171e-01 1.07060262e+00 -3.18392455e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7529 2.7212 -0.8093 3.3366 -123.1649 -130.8619 -113.5309 -6.4350 7.1704 7.6144 -0.6457 -8.3427 8.9883 -6.4350 7.1704 7.6144 -127.6487 68.6802 -48.7890 26.9866 17.3445 13.1068 -13.9352 22.0891 -29.3306 1.1389 -6961.2977 -972.9454 -1691.9874 -436.2315 117.0463 -390.7091 175.1885 17.9205 147.2319 -1340.8346 -1353.5637 -475.8211 66.8281 19.2245 -139.8067 0 -882.8970471 6.806E-9 1.197E-5 -0.4800309,-6.2025703,6.6826012,-4.7842373,5.3310338,5.661152 C01 [X(C16H24N2O2)] 0.6896562 1.0706026 -0.3183925 @ 0.000007645 0.000002126 0.000016241 0.000012041 -0.000019659 -0.000008670 -0.000036470 0.000009496 0.000006176 -0.000017442 -0.000009033 -0.000005450 0.000023032 -0.000019866 -0.000048275 0.000047337 0.000009196 0.000027921 -0.000024742 -0.000005596 0.000001361 -0.000017575 0.000004004 0.000001197 0.000011612 -0.000011693 -0.000001572 -0.000001781 0.000021513 -0.000010762 -0.000003369 -0.000006133 0.000010262 -0.000002874 0.000019930 0.000016765 0.000012199 -0.000017941 0.000009151 0.000006228 -0.000002255 -0.000004355 0.000007926 -0.000005802 -0.000007651 0.000007157 0.000017049 -0.000007408 -0.000012279 -0.000001363 -0.000001521 -0.000010746 -0.000014951 0.000002336 -0.000021362 -0.000026544 0.000002403 -0.000011155 0.000000989 0.000007547 -0.000006214 0.000007718 0.000009446 0.000000995 0.000009332 -0.000006846 -0.000005238 0.000000824 -0.000010155 -0.000006822 -0.000004781 -0.000005593 0.000004478 0.000023179 -0.000003688 0.000008982 0.000006192 0.000009769 0.000002426 -0.000009542 -0.000004471 0.000005694 -0.000002619 -0.000013555 -0.000007601 0.000004325 0.000002012 0.000005533 -0.000005660 -0.000007478 -0.000008041 0.000007840 0.000000346 0.000000625 0.000008205 0.000003925 0.000000619 0.000001143 -0.000001158 -0.000000624 0.000003926 0.000008041 0.000006292 -0.000008915 -0.000004130 0.000000840 0.000003647 0.000000107 0.000002320 -0.000009670 0.000006797 -0.000000597 -0.000003388 -0.000000700 0.000002637 0.000025230 -0.000003322 -0.000000457 0.000021654 0.000002753 0.000009315 -0.000004267 -0.000004812 0.000008298 -0.000002546 0.000006842 0.000002867 -0.000011236 0.000004201 -0.000001707 -0.000004061 0.000005970 252.18339999999984 AuxInfo=1/0/N:18,19,10,11,20,16,17,5,6,9,14,15,7,8,12,13,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/CRV:5.3,6.3,7.3,11.3,12.3,15.3,16.3,19.1/rA:44OO1NNCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s1s5;s1s6;s3;s7;s8;s2s4s9;s4;s13;s13;s14;s15;s14;s15;s16s17;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s4;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000237727 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:18,19,10,11,20,16,17,5,6,9,14,15,7,8,12,13,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/CRV:5.3,6.3,7.3,11.3,12.3,15.3,16.3,19.1/rA:44OO1NNCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s1s5;s1s6;s3;s7;s8;s2s4s9;s4;s13;s13;s14;s15;s14;s15;s16s17;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s4;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7283.inp" -scrdir="/scratch/" chk=000237727-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 000237727 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 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000342 0.000073 0.074662 0.026083 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.734622e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1605.2102704632 248 576 248 75 75 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 0 252.18339999999984 AuxInfo=1/0/N:18,19,10,11,20,16,17,5,6,9,14,15,7,8,12,13,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/CRV:5.3,6.3,7.3,11.3,12.3,15.3,16.3,19.1/rA:44OO1NNCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s1s5;s1s6;s3;s7;s8;s2s4s9;s4;s13;s13;s14;s15;s14;s15;s16s17;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s4;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.523381 0.000000 2.899971 3.701656 0.000000 5.314973 2.359132 2.750259 0.000000 2.477251 4.303038 1.492612 3.497013 0.000000 2.474038 4.884529 1.492309 4.019923 2.446299 0.000000 1.483196 5.721559 2.512077 4.469685 1.545917 2.906238 0.000000 1.481553 6.161898 2.498174 4.875461 2.896565 1.540266 2.467898 0.000000 4.294046 2.449399 1.485044 2.447135 2.462775 2.471602 3.838813 3.833127 0.000000 2.504152 6.043648 3.173404 4.286201 2.592652 3.737263 1.539967 3.100812 4.498421 0.000000 2.404255 7.428834 3.866302 6.279953 4.276599 2.556105 3.765628 1.529059 5.026587 4.435716 0.000000 5.389152 1.266185 2.548434 1.384022 3.305280 3.795941 4.628391 4.979412 1.544473 4.889558 6.297615 0.000000 6.552918 2.977663 4.160367 1.438274 4.778475 5.402592 5.610517 6.136800 3.837350 5.133875 7.542806 2.517861 0.000000 6.819529 4.073622 4.856595 2.463341 5.130784 6.160265 5.702750 6.633916 4.822264 4.946249 8.101751 3.607237 1.426766 0.000000 7.717597 3.257858 5.153323 2.483653 5.975036 6.253581 6.895981 7.121872 4.565695 6.471109 8.425368 3.184997 1.426819 2.486132 0.000000 8.174784 5.092400 6.254884 3.752571 6.536890 7.528175 7.053026 7.969815 6.153024 6.179600 9.413485 4.836936 2.445591 1.414603 2.847372 0.000000 8.926579 4.471535 6.484025 3.762937 7.205609 7.605455 8.032077 8.376499 5.955957 7.436565 9.692852 4.532258 2.439750 2.834630 1.417463 2.440040 0.000000 5.957556 4.623194 4.517178 2.895669 4.392081 5.835122 4.700085 6.065074 4.835618 3.828437 7.570410 3.951801 2.562229 1.517593 3.878245 2.543302 4.352144 0.000000 7.913300 3.058713 5.171561 2.951438 6.240079 6.051164 7.303165 7.122835 4.323705 7.118570 8.271750 3.153370 2.572080 3.883380 1.514612 4.361487 2.538841 5.133619 0.000000 9.135221 5.260054 6.956847 4.262656 7.452980 8.166207 8.109066 8.755609 6.634590 7.322688 10.141661 5.215518 2.824620 2.457158 2.465352 1.411459 1.410152 3.845545 3.844933 0.000000 3.434949 3.867002 2.125821 3.113261 1.106118 3.402193 2.185579 3.893273 2.673521 2.775000 5.332163 2.997404 4.218403 4.406949 5.488226 5.778907 6.622971 3.600938 5.946965 6.754287 0.000000 2.761238 4.608515 2.151479 4.320800 1.116801 2.733884 2.174151 3.317947 2.741958 3.522614 4.449324 3.808992 5.639754 6.068963 6.756792 7.467578 8.024864 5.360500 6.880874 8.340303 1.796713 0.000000 2.755058 5.193263 2.163858 4.783689 2.746627 1.117892 3.326067 2.171077 2.766488 4.470499 2.734576 4.274063 6.210848 7.007078 7.026297 8.394911 8.412007 6.651924 6.714395 9.020498 3.755928 2.559234 0.000000 3.427486 4.918555 2.122054 4.054594 3.399831 1.106087 3.900631 2.174080 2.688552 4.489563 2.844532 3.872287 5.357961 6.278586 5.994698 7.574908 7.348775 6.195623 5.594955 8.047253 4.228211 3.742940 1.801870 0.000000 2.039641 6.367903 3.438167 5.318389 2.163000 3.820997 1.105362 3.352946 4.615289 2.169570 4.438279 5.385307 6.405806 6.369024 7.735878 7.683566 8.829595 5.217356 8.204151 8.816567 2.578649 2.388156 4.008582 4.876246 0.000000 2.124309 6.235037 2.755074 4.585081 3.293351 2.168077 2.736974 1.111033 4.117825 2.769976 2.179435 4.988490 5.688106 6.094055 6.666511 7.354992 7.831790 5.564953 6.785009 8.140309 4.099674 3.993220 3.085085 2.475581 3.731437 0.000000 4.763237 2.845235 2.119213 2.987548 3.368212 2.504319 4.600724 3.994463 1.107328 5.247341 4.956142 2.136047 4.288639 5.450149 4.738120 6.709251 6.155075 5.658906 4.159075 7.012445 3.738766 3.566566 2.740685 2.284603 5.447653 4.282263 0.000000 4.586544 2.608658 2.175638 3.296982 2.597936 3.012945 4.102794 4.373087 1.111605 5.016955 5.472280 2.152994 4.608382 5.514024 5.325953 6.830904 6.679597 5.426068 5.063284 7.335084 2.755037 2.435461 2.908650 3.412526 4.660784 4.860386 1.779800 0.000000 3.445289 5.967392 3.698974 4.269328 2.914423 4.558426 2.183541 4.132820 4.813316 1.105368 5.508156 4.929014 4.916326 4.476660 6.321613 5.637714 7.165448 3.153405 7.154014 6.887133 2.666719 3.827476 5.244682 5.317343 2.468223 3.823245 5.695979 5.249289 0.000000 2.893517 5.623396 2.860341 3.621967 2.824162 3.434506 2.203283 2.934048 4.138497 1.103812 4.321476 4.408828 4.423564 4.360583 5.679241 5.586535 6.651360 3.496575 6.289577 6.622383 3.017066 3.881005 4.367026 3.953167 3.100859 2.300717 4.756581 4.869875 1.789092 0.000000 2.668782 7.132156 4.095295 5.309358 3.530489 4.371070 2.175509 3.373829 5.495008 1.103650 4.443689 5.958999 6.092004 5.817463 7.405698 6.959953 8.312779 4.657439 8.066277 8.129381 3.817670 4.335731 5.071258 5.096401 2.536436 2.970444 6.167139 6.011451 1.789394 1.793967 0.000000 2.627198 8.309073 4.661483 6.975785 4.876886 3.506599 4.033314 2.169714 5.942599 4.504061 1.103044 7.134037 8.164322 8.575518 9.113530 9.848893 10.317367 7.922813 9.079073 10.655295 5.886800 5.109592 3.747521 3.841995 4.580953 2.515007 5.960049 6.402857 5.593758 4.493532 4.238136 0.000000 2.657723 7.619364 4.157143 6.774103 4.414060 2.808902 4.046972 2.176297 5.170654 5.018634 1.104401 6.580880 8.117967 8.727451 9.000408 10.084253 10.320772 8.169686 8.769689 10.814125 5.516485 4.304096 2.524756 3.224413 4.538262 3.098701 5.093176 5.402913 6.030199 5.057600 5.083261 1.786859 0.000000 3.386765 7.552375 4.229190 6.412707 4.950547 2.833900 4.625126 2.183216 5.220505 5.151291 1.105199 6.445434 7.628484 8.309789 8.354347 9.572252 9.615585 7.961038 8.057016 10.170353 5.972383 5.178813 3.094085 2.676503 5.408922 2.532357 4.926972 5.773591 6.225521 4.824305 5.206638 1.792431 1.796898 0.000000 4.438087 3.204966 2.160485 1.033069 2.939768 3.346973 3.665091 3.982870 2.443471 3.386977 5.415041 2.020892 2.159989 2.835022 3.288683 4.184966 4.498959 2.860173 3.740516 4.864265 2.760350 3.903262 4.241598 3.462623 4.601308 3.605151 3.005823 3.395748 3.533885 2.640500 4.368674 6.039393 5.988729 5.594190 0.000000 8.598817 6.011327 6.948070 4.630983 7.052966 8.231292 7.409434 8.530355 6.979975 6.409818 9.986271 5.727880 3.438074 2.170758 3.943708 1.096340 3.435010 2.735818 5.457799 2.178481 6.241869 7.997383 9.105630 8.364082 7.939272 7.882930 7.616758 7.616263 5.740156 5.927129 7.092042 10.329458 10.675932 10.215901 4.940974 0.000000 9.838951 5.063598 7.313266 4.647339 8.132112 8.356439 9.010413 9.195845 6.671833 8.456971 10.448596 5.269917 3.431662 3.930907 2.169076 3.433952 1.096288 5.448429 2.722970 2.175363 7.591802 8.909441 9.134514 7.995741 9.835212 8.658566 6.734818 7.378235 8.231012 7.634325 9.328548 11.110330 11.069544 10.284803 5.409328 4.341655 0.000000 6.717807 5.539674 5.536661 3.973011 5.243750 6.843221 5.401775 6.962338 5.883761 4.421898 8.455759 4.980126 3.466321 2.169626 4.649571 2.637600 4.849446 1.103056 6.014487 4.042980 4.391193 6.171419 7.640737 7.252136 5.765711 6.440375 6.740696 6.400600 3.570075 4.242481 5.109502 8.721271 9.060098 8.898391 3.958666 2.372311 5.924842 0.000000 5.271231 5.103718 4.189707 3.037300 4.119762 5.336786 4.132149 5.339042 4.812916 3.027065 6.800739 4.202351 2.979295 2.187827 4.305969 3.216707 4.883175 1.107431 5.441622 4.459672 3.553783 5.183240 6.241647 5.694041 4.743890 4.721296 5.573121 5.518448 2.503419 2.580613 3.754296 7.060512 7.487392 7.189050 2.627410 3.393235 5.959440 1.780348 0.000000 5.504400 4.086204 3.996876 2.735857 3.648564 5.406250 4.150023 5.754977 4.239493 3.598192 7.283239 3.458977 2.810955 2.177793 4.183616 3.338802 4.860708 1.105924 5.266514 4.536690 2.713499 4.508098 6.086588 5.899871 4.561430 5.451115 5.188250 4.653101 2.878643 3.479877 4.549590 7.701847 7.751101 7.761301 2.752357 3.607064 5.936980 1.789799 1.780604 0.000000 8.014512 2.364634 5.151895 3.127683 6.138150 6.083657 7.370089 7.308105 4.048915 7.383262 8.460287 2.859477 2.987216 4.310454 2.165090 4.877581 3.178977 5.453666 1.105496 4.429805 5.808701 6.627953 6.588587 5.706692 8.197039 7.129536 3.902631 4.580999 7.384377 6.667322 8.395478 9.337285 8.829743 8.302718 4.031797 5.955086 3.338842 6.336627 5.878819 5.375128 0.000000 7.196402 3.210657 4.531533 2.747758 5.764261 5.217154 6.756699 6.273714 3.802460 6.625645 7.331165 2.958550 2.805967 4.178349 2.177085 4.872599 3.354799 5.241001 1.106335 4.553060 5.658056 6.412963 5.915011 4.645537 7.726414 5.934465 3.462366 4.671148 6.823793 5.742583 7.525183 8.150849 7.852722 7.044069 3.303815 5.948582 3.627036 6.220942 5.336751 5.354793 1.775226 0.000000 8.908361 4.060480 6.206876 4.015368 7.321559 6.990947 8.348754 8.039343 5.365446 8.104924 9.115663 4.247347 3.467752 4.642779 2.168527 4.849906 2.637658 6.002264 1.103259 4.039211 7.044414 7.963666 7.658676 6.433207 9.271723 7.651075 5.090053 6.096308 8.149814 7.225643 9.014389 9.915768 9.643475 8.807678 4.754225 5.924176 2.369983 6.810556 6.306553 6.238984 1.796762 1.791431 0.000000 10.172776 6.263896 8.047216 5.358268 8.516915 9.248673 9.130603 9.803403 7.724562 8.277680 11.180497 6.291219 3.920233 3.448309 3.454719 2.178524 2.177237 4.720685 4.715395 1.095619 7.791801 9.407523 10.112838 9.113009 9.812283 9.151033 8.087143 8.409393 7.795876 7.589400 9.036428 11.664103 11.876982 11.194110 5.944078 2.511383 2.506955 4.725976 5.336214 5.459064 5.296083 5.477765 4.718113 0.000000 C16H24N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:18,19,10,11,20,16,17,5,6,9,14,15,7,8,12,13,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/CRV:5.3,6.3,7.3,11.3,12.3,15.3,16.3,19.1/rA:44OO1NNCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s1s5;s1s6;s3;s7;s8;s2s4s9;s4;s13;s13;s14;s15;s14;s15;s16s17;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s4;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6154956 0.1787610 0.1578602 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= 14196 NPrTT= 71368 LenC2= 12595 LenP2D= 39820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.83D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 243 243 243 243 243 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -882.480210015194 -882.454362702514 0.025847312680 -882.714435558792 -0.260072856278 -882.727609125404 -0.013173566613 -882.864689532579 -0.137080407175 -882.895648181208 -0.030958648629 -882.896798653482 -0.001150472273 -882.897040365867 -0.000241712385 -882.897056368132 -0.000016002266 -882.897059904791 -0.000003536658 -882.896952443743 0.000107461047 -882.896953940212 -0.000001496469 -882.896953708310 0.000000231903 -882.896953999831 -0.000000291521 -882.896954007565 -0.000000007734 -882.896954009871 -0.000000002306 -882.896954010124 -0.000000000253 -882.896954010076 0.000000000048 -882.896954010 18 8.784190270567e+02 -5.266128342949e+03 1.899602091419e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604668. IVT= 206542 IEndB= 206542 NGot= 939524096 MDV= 462638429 LenX= 462638429 LenY= 462576484 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484410980. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 3.03D+02 6.92D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 8.25D+01 2.19D+00. 132 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 2.18D-01 5.02D-02. 132 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 3.80D-05 4.79D-04. 71 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 6.27D-09 1.36D-05. 4 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 6.87D-13 7.01D-08. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 4.12D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 606 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.916 9.456 199.002 -10.067 4.028 140.737 369.366 10.536 360.260 -24.879 -0.660 250.690 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4288.300S Tue Jan 9 19:21:37 2018 -18.76252 -18.72910 -14.02473 -14.01830 -9.99680 -9.95833 -9.95547 -9.93961 -9.93740 -9.93432 -9.93384 -9.91478 -9.91218 -9.89988 -9.89829 -9.89632 -9.89610 -9.89370 -9.89175 -9.87842 -0.94227 -0.93624 -0.86084 -0.84485 -0.77002 -0.73286 -0.70786 -0.69641 -0.67767 -0.65587 -0.64006 -0.62551 -0.60887 -0.58358 -0.56487 -0.54994 -0.52485 -0.50202 -0.49747 -0.47822 -0.46084 -0.44788 -0.43455 -0.42939 -0.42346 -0.41610 -0.40214 -0.39663 -0.38023 -0.37945 -0.37535 -0.36969 -0.36580 -0.35911 -0.35609 -0.35517 -0.35282 -0.34420 -0.33874 -0.33474 -0.33047 -0.32574 -0.32020 -0.31250 -0.30648 -0.30056 -0.29974 -0.29225 -0.25958 -0.24039 -0.21660 -0.20900 -0.20371 -0.20138 -0.18755 -0.04111 -0.02734 -0.01205 0.03987 0.05572 0.06911 0.07981 0.08512 0.08780 0.08891 0.09746 0.10112 0.10686 0.11790 0.11966 0.12510 0.12810 0.13769 0.14052 0.14143 0.14616 0.14958 0.15103 0.15192 0.15842 0.16212 0.16671 0.17126 0.17667 0.18142 0.18358 0.18442 0.19193 0.19397 0.19617 0.20531 0.21479 0.21789 0.22204 0.22742 0.23206 0.23988 0.24699 0.25283 0.25766 0.26530 0.26792 0.27540 0.28577 0.28855 0.29752 0.30641 0.30943 0.31398 0.32266 0.32681 0.33076 0.33866 0.34538 0.35678 0.35993 0.36449 0.36823 0.37429 0.37835 0.38212 0.39135 0.39310 0.39993 0.40454 0.41007 0.41022 0.41852 0.42972 0.43374 0.43684 0.44493 0.45596 0.45830 0.46737 0.47590 0.49133 0.50080 0.50802 0.51689 0.52443 0.54216 0.54746 0.56635 0.57815 0.59597 0.62148 0.63086 0.65725 0.66470 0.68576 0.69640 0.70876 0.71938 0.76162 0.77977 0.80805 0.81082 0.82149 0.84604 0.85951 0.86770 0.87897 0.89043 0.89744 0.90270 0.91909 0.94026 0.95000 0.95498 0.95944 0.97162 0.98559 0.99822 1.01752 1.02479 1.03186 1.05300 1.05756 1.08145 1.08152 1.09582 1.09831 1.10403 1.11831 1.13481 1.14232 1.15232 1.17341 1.18051 1.19467 1.20318 1.21103 1.22359 1.23738 1.25931 1.26358 1.27887 1.31447 1.31892 1.34676 1.38900 1.44401 1.48687 1.52112 1.55524 1.73496 1.74764 22.31887 22.43318 22.47501 22.52905 22.55976 22.57346 22.60158 22.62480 22.63027 22.63280 22.64308 22.65587 22.66279 22.69513 22.70346 22.80184 31.52131 31.53913 41.54175 41.58029 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 N 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 -0.267496 -0.244156 -0.150148 -0.466440 -0.364068 -0.364669 -0.068028 0.008025 -0.451534 -0.706208 -0.721365 0.139157 0.146271 0.361840 0.369720 -0.426675 -0.417951 -0.833187 -0.828355 -0.233290 0.217664 0.216413 0.192963 0.215541 0.218288 0.198334 0.240039 0.231992 0.222545 0.212605 0.240083 0.239301 0.223844 0.202492 0.341325 0.231804 0.232078 0.232423 0.232923 0.231565 0.287253 0.213687 0.218699 0.224694 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 O O N N C C C C C C C C C C C C C C C C -0.267496 -0.244156 -0.150148 -0.125115 0.070009 0.043836 0.150260 0.206359 0.020496 -0.030974 -0.055728 0.139157 0.146271 0.361840 0.369720 -0.194870 -0.185873 -0.136276 -0.108716 -0.008596 0.00000 -8.24812919e-01 5.28232174e-01 -8.74128853e-01 2.38915549e+02 9.45593176e+00 1.99001554e+02 -1.00666441e+01 4.02808293e+00 1.40737066e+02 -21.7468 -12.3927 -7.1975 -0.0005 -0.0004 -0.0001 16.1817 23.0874 58.9016 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 11.7067 22.7420 58.8986 71.8679 82.0365 99.9201 126.3395 142.3231 149.2649 160.8719 165.0973 187.5893 195.8381 206.3951 226.4754 244.2655 270.4929 305.8347 308.8192 321.2641 328.0842 349.0302 379.8247 394.5666 460.5147 469.1472 476.7707 492.2774 514.3812 517.4296 529.4546 552.8907 587.8511 606.4590 676.3915 711.3561 747.2168 755.1003 759.6019 777.4445 809.6224 843.0895 862.8981 897.2744 902.0613 905.5133 919.1062 936.2589 942.2586 953.7104 974.7026 977.3237 986.8574 1025.3393 1039.8442 1047.6612 1051.6937 1060.8143 1089.5912 1096.5197 1118.2969 1130.4372 1140.9406 1146.0002 1159.0722 1176.7655 1187.5109 1219.1334 1224.3412 1250.3918 1260.0249 1276.5647 1278.5281 1296.8653 1313.6130 1330.0860 1334.6898 1340.4363 1353.0280 1368.6900 1375.2046 1384.0451 1389.1211 1396.2460 1398.9561 1435.0024 1444.5415 1448.9017 1455.0145 1456.4035 1457.7756 1461.9739 1465.5237 1468.4782 1474.3492 1477.4382 1479.5381 1489.7933 1493.5394 1600.7875 1603.8410 1631.6275 2885.6314 2893.8543 2949.4982 2960.4485 2970.8446 2975.5944 2989.4421 2991.3676 3027.2303 3030.6211 3032.3562 3034.7235 3047.7362 3056.6791 3084.0509 3085.4084 3085.9147 3089.1814 3097.1015 3100.5704 3120.2581 3130.2188 3155.7949 3365.7907 3.8492 3.4412 4.6353 4.0264 3.8168 5.3313 3.2938 2.5364 2.0345 1.1121 1.7375 1.7069 1.0377 1.2716 2.6042 2.5055 3.4189 3.1233 3.3155 3.3977 3.9377 3.0114 2.2794 2.6866 3.3429 3.2155 3.3623 3.2333 4.0366 3.0720 4.2840 4.6168 3.9748 4.0724 2.8921 3.9235 4.6916 1.1411 3.3558 1.2312 3.3482 3.2468 2.8750 1.3132 2.7702 1.5949 2.4780 2.0719 2.3419 2.1440 1.3535 2.1932 1.6428 2.0547 1.7751 1.5873 1.5844 2.2447 1.9603 1.6988 2.2797 2.2408 2.1924 2.2770 2.2679 1.1720 3.4652 1.3220 2.2406 1.3535 1.6375 2.1172 1.4627 1.3828 1.4427 1.3411 1.3004 1.3164 1.3196 7.0479 1.3507 1.4068 1.2413 1.2405 1.2600 1.9985 1.1309 1.3552 1.2662 1.1161 1.0674 1.1078 1.1758 1.1071 1.4382 1.1673 1.0664 1.2922 1.2814 6.9627 5.8180 7.9410 1.0686 1.0684 1.0643 1.0827 1.0378 1.0365 1.0360 1.0360 1.0940 1.0924 1.0897 1.0897 1.0961 1.0970 1.0985 1.0985 1.0995 1.0995 1.1001 1.0997 1.0856 1.0919 1.0995 1.0758 0.0003 0.0010 0.0095 0.0123 0.0151 0.0314 0.0310 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