Gaussian 09 GINC-KIMIK2020 CBGUSER 000221524 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 182.15649999999994 0 1 AuxInfo=1/0/N:15,13,14,11,12,8,5,6,10,3,4,9,7,2,1/E:(7,8)(10,11)/rA:44NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;;s5s6;s1s7;s7;s7;s10;s11;s12;s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s1;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27822.inp" -scrdir="/scratch/" chk=000221524.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 000221524 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 9 30 3 4 16 5 17 18 6 19 20 8 21 22 8 23 24 9 10 11 25 26 27 28 29 12 31 32 13 33 34 14 35 36 37 38 39 15 40 41 42 43 44 1.4936 1.4949 1.0266 1.5455 1.5489 1.1203 1.5334 1.107 1.1055 1.5334 1.1056 1.1049 1.5353 1.107 1.106 1.5355 1.1059 1.107 1.5472 1.543 1.5439 1.1197 1.1068 1.1055 1.1123 1.1142 1.5335 1.1075 1.1081 1.5271 1.1067 1.1096 1.5355 1.1072 1.107 1.0971 1.095 1.0958 1.5271 1.1077 1.1075 1.0958 1.0958 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 2 9 1 1 1 3 3 4 2 2 2 5 5 17 2 2 2 6 6 19 3 3 3 8 8 21 4 4 4 8 8 23 9 9 9 10 10 11 5 5 5 6 6 26 1 1 1 7 7 28 7 7 7 12 12 31 7 7 7 13 13 33 10 10 10 14 14 35 11 11 11 37 37 38 12 12 12 15 15 40 14 14 14 42 42 43 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 30 30 3 4 16 4 16 16 5 17 18 17 18 18 6 19 20 19 20 20 8 21 22 21 22 22 8 23 24 23 24 24 10 11 25 11 25 25 6 26 27 26 27 27 7 28 29 28 29 29 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 37 38 39 38 39 39 15 40 41 40 41 41 42 43 44 43 44 44 113.0971 110.3747 109.8472 107.4134 113.6508 107.9026 110.2267 108.7159 108.8054 110.6767 109.3861 110.3347 110.4284 110.0747 105.8305 110.6944 110.0223 110.1036 109.8156 110.0 106.1037 111.378 109.8375 109.75 109.8097 109.9338 105.9894 111.3283 109.8568 109.8083 109.9043 109.7396 106.0671 112.5862 111.3773 106.6741 109.943 107.8643 108.1875 111.2348 109.6842 109.9823 109.7116 109.9605 106.1384 112.5734 112.7814 106.7924 108.9704 108.9518 106.5128 112.7535 109.998 109.0246 110.0249 109.402 105.3658 112.3746 109.899 109.5189 109.3379 109.4971 106.0125 111.441 110.0883 109.9781 109.6657 109.7422 105.7688 111.303 111.9103 110.975 107.7312 107.1428 107.5587 111.7038 109.8701 109.9015 109.6867 109.7159 105.7919 111.6559 111.1722 111.614 107.4018 107.3827 107.3824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 9 9 9 30 30 30 2 2 2 30 30 30 1 1 1 4 4 4 16 16 16 1 1 1 3 3 3 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 10 10 10 11 11 11 25 25 25 9 9 9 11 11 11 25 25 25 9 9 9 10 10 10 25 25 25 7 7 7 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 12 12 12 40 40 40 41 41 41 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 2 2 2 2 2 2 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 3 4 16 3 4 16 7 28 29 7 28 29 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 8 21 22 8 21 22 8 21 22 8 23 24 8 23 24 8 23 24 6 26 27 6 26 27 6 26 27 5 26 27 5 26 27 5 26 27 1 28 29 1 28 29 1 28 29 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 37 38 39 37 38 39 37 38 39 15 40 41 15 40 41 15 40 41 42 43 44 42 43 44 42 43 44 167.1785 -70.6183 50.1318 -69.3086 52.8945 173.6446 163.8379 40.0285 -76.6349 40.0351 -83.7743 159.5622 -178.6394 -56.7493 59.279 57.0538 178.9439 -65.0277 -62.1259 59.7642 175.7926 -177.6678 -56.1109 60.4889 -57.0345 64.5224 -178.8778 62.0906 -176.3525 -59.7526 -56.4209 65.4574 -178.3961 -177.697 -55.8187 60.3277 65.8129 -172.3088 -56.1624 56.2899 178.268 -65.4467 -65.3886 56.5894 172.8748 178.194 -59.8279 56.4574 55.3605 -66.1947 177.4331 -66.5339 171.9109 55.5386 177.2293 55.6741 -60.6981 -55.3029 66.2364 -177.388 -177.2534 -55.7142 60.6614 66.4736 -171.9871 -55.6116 -59.9765 65.9206 -178.242 64.0477 -170.0553 -54.2178 -178.1032 -52.2062 63.6313 -62.5752 60.6401 175.7124 172.6113 -64.1734 50.8989 54.849 178.0643 -66.8634 73.8658 -164.1393 -48.0631 -160.6279 -38.633 77.4432 -43.0662 78.9287 -164.9951 -176.5673 61.5219 -54.6355 60.2324 -61.6784 -177.8358 -55.0686 -176.9794 66.8631 -61.2121 59.3968 179.5582 176.4748 -62.9163 57.2451 60.7291 -178.662 -58.5006 -179.4016 58.6347 -57.3792 -57.2467 -179.2104 64.7758 58.5302 -63.4335 -179.4473 60.2377 -179.8375 -59.9657 -177.6932 -57.7684 62.1035 -61.8915 58.0333 177.9052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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= 11026 NPrTT= 53703 LenC2= 10089 LenP2D= 32117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.58D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00223 0.00292 0.00310 0.00322 0.00394 0.00408 0.00435 0.00458 0.00493 0.00537 0.00583 0.01508 0.01812 0.01871 0.03222 0.03312 0.03406 0.03465 0.03481 0.03625 0.03740 0.03842 0.04162 0.04349 0.04672 0.04737 0.04742 0.04771 0.04780 0.04805 0.04820 0.04927 0.05031 0.05229 0.05412 0.05473 0.05480 0.05491 0.05532 0.05559 0.05590 0.05929 0.06541 0.08009 0.08038 0.08080 0.08143 0.08193 0.08259 0.08361 0.08411 0.08485 0.08569 0.08786 0.09100 0.12024 0.12065 0.12103 0.12259 0.12263 0.12292 0.12555 0.12958 0.13966 0.15727 0.15961 0.15997 0.16000 0.16013 0.16028 0.16241 0.16898 0.17351 0.17901 0.21076 0.21687 0.21832 0.21987 0.22518 0.22757 0.23763 0.26827 0.26978 0.27777 0.28009 0.28221 0.28542 0.28743 0.28801 0.28890 0.29014 0.29308 0.29601 0.29779 0.31521 0.31605 0.32138 0.32405 0.32570 0.32727 0.32800 0.32833 0.32860 0.32875 0.32914 0.32919 0.32922 0.32939 0.32951 0.32968 0.33006 0.33026 0.33042 0.33070 0.33078 0.33116 0.33454 0.33855 0.34036 0.34137 0.34146 0.34148 0.34231 0.37162 0.43027 RFO step: Lambda=-3.33370123D-08. 1 2 0.00127027 0.00000081 0.00000053 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.80432 2.79669 1.94733 2.92257 2.94529 2.10106 2.92469 2.08990 2.10172 2.92636 2.10108 2.09293 2.92464 2.09767 2.09277 2.92311 2.09313 2.09816 2.93805 2.93841 2.93391 2.10428 2.09773 2.09296 2.11061 2.09262 2.92194 2.09872 2.09736 2.91851 2.09651 2.09242 2.92200 2.09725 2.09814 2.08897 2.09242 2.08976 2.91763 2.09634 2.09676 2.09125 2.08943 2.09102 2.03891 1.93164 1.94902 1.90828 2.00079 1.86313 1.92223 1.88405 1.88099 1.95558 1.89983 1.89813 1.93671 1.90510 1.86597 1.95323 1.89010 1.91984 1.90749 1.92353 1.86730 1.94766 1.90444 1.91876 1.90357 1.92559 1.86163 1.93968 1.92304 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0.00001 0.00004 0.00004 -0.00002 0.00001 -0.00029 -0.00029 -0.00031 -0.00028 -0.00028 -0.00030 -0.00031 -0.00031 -0.00033 -0.00036 -0.00032 -0.00033 -0.00027 -0.00024 -0.00024 -0.00029 -0.00025 -0.00026 0.00028 0.00031 0.00030 0.00024 0.00027 0.00026 0.00023 0.00025 0.00025 2.80447 2.79680 1.94740 2.92261 2.94521 2.10105 2.92468 2.08988 2.10172 2.92645 2.10108 2.09288 2.92465 2.09764 2.09274 2.92313 2.09311 2.09816 2.93818 2.93833 2.93401 2.10429 2.09773 2.09294 2.11064 2.09259 2.92193 2.09870 2.09736 2.91850 2.09649 2.09240 2.92198 2.09727 2.09813 2.08895 2.09241 2.08975 2.91762 2.09633 2.09675 2.09122 2.08941 2.09101 2.03874 1.93132 1.94871 1.90817 2.00087 1.86300 1.92228 1.88407 1.88108 1.95560 1.89982 1.89816 1.93673 1.90504 1.86597 1.95327 1.89008 1.91988 1.90746 1.92347 1.86731 1.94759 1.90448 1.91876 1.90353 1.92562 1.86168 1.93975 1.92300 1.90620 1.92702 1.90462 1.86141 1.96179 1.95504 1.85414 1.92329 1.87593 1.88922 1.93682 1.90577 1.92438 1.90431 1.92575 1.86522 1.95741 1.97862 1.87373 1.89678 1.90293 1.85002 2.01417 1.90801 1.88514 1.91318 1.89301 1.84232 1.99626 1.89470 1.88507 1.90086 1.91289 1.86997 1.96955 1.92609 1.90920 1.89811 1.90507 1.85202 1.94856 1.94086 1.93726 1.88195 1.87167 1.88039 1.97341 1.90446 1.90519 1.91198 1.91229 1.85257 1.93807 1.94698 1.93662 1.88089 1.87717 1.88126 2.99359 -1.12160 0.95988 -1.03421 1.13378 -3.06792 -2.89810 1.22888 -0.80822 1.13801 -1.01819 -3.05530 -3.11586 -0.96722 1.05982 0.95396 3.10259 -1.15355 -1.09556 1.05308 3.08012 -3.12178 -1.01810 1.01703 -0.96130 1.14238 -3.10567 1.09007 -3.08944 -1.05430 -0.96643 1.13832 -3.10883 -3.09408 -0.98933 1.04670 1.13709 -3.04134 -1.00531 0.97553 3.11731 -1.12674 -1.11801 1.02377 3.06290 3.11786 -1.02354 1.01559 0.96052 -1.13925 3.09964 -1.14479 3.03863 0.99434 3.09900 0.99923 -1.04507 -0.96470 1.13593 -3.10303 -3.10417 -1.00354 1.04069 1.13850 -3.04406 -0.99983 -1.04527 1.15614 -3.11800 1.13139 -2.95039 -0.94135 -3.09234 -0.89092 1.11811 -0.97103 1.19458 -3.09224 3.11813 -0.99944 0.99692 1.06303 -3.05455 -1.05818 1.17797 -2.97880 -0.95681 -2.90737 -0.78096 1.24103 -0.86049 1.26593 -2.99527 -3.05485 1.10078 -0.93052 1.06544 -1.06212 -3.09342 -0.93789 -3.06544 1.18644 -1.12194 0.98083 3.07398 3.03821 -1.14221 0.95094 0.99761 3.10038 -1.08965 -3.13277 1.01803 -0.99946 -0.98952 -3.12191 1.14379 1.02376 -1.10863 -3.12611 1.04825 -3.13649 -1.03857 -3.10676 -1.00832 1.08960 -1.08108 1.01736 3.11527 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.005101 0.001270 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.088344e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 9 30 3 4 16 5 17 18 6 19 20 8 21 22 8 23 24 9 10 11 25 26 27 28 29 12 31 32 13 33 34 14 35 36 37 38 39 15 40 41 42 43 44 1.484 1.4799 1.0305 1.5466 1.5586 1.1118 1.5477 1.1059 1.1122 1.5486 1.1118 1.1075 1.5477 1.11 1.1074 1.5468 1.1076 1.1103 1.5547 1.5549 1.5526 1.1135 1.1101 1.1075 1.1169 1.1074 1.5462 1.1106 1.1099 1.5444 1.1094 1.1073 1.5463 1.1098 1.1103 1.1054 1.1073 1.1059 1.5439 1.1093 1.1096 1.1066 1.1057 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 2 9 1 1 1 3 3 4 2 2 2 5 5 17 2 2 2 6 6 19 3 3 3 8 8 21 4 4 4 8 8 23 9 9 9 10 10 11 5 5 5 6 6 26 1 1 1 7 7 28 7 7 7 12 12 31 7 7 7 13 13 33 10 10 10 14 14 35 11 11 11 37 37 38 12 12 12 15 15 40 14 14 14 42 42 43 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 30 30 3 4 16 4 16 16 5 17 18 17 18 18 6 19 20 19 20 20 8 21 22 21 22 22 8 23 24 23 24 24 10 11 25 11 25 25 6 26 27 26 27 27 7 28 29 28 29 29 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 37 38 39 38 39 39 15 40 41 40 41 41 42 43 44 43 44 44 116.8209 110.6748 111.6707 109.3366 114.6368 106.7496 110.1359 107.9481 107.7725 112.0464 108.8523 108.7546 110.9656 109.1541 106.9122 111.9117 108.295 109.9986 109.291 110.21 106.9883 111.5927 109.1163 109.9369 109.0664 110.3284 106.6637 111.1353 110.1823 109.2205 110.4063 109.1285 106.6513 112.4063 112.0122 106.2303 110.1947 107.4915 108.2408 110.9738 109.194 110.2582 109.1079 110.3369 106.8677 112.1579 113.3633 107.3625 108.6749 109.0278 105.9934 115.4069 109.3214 108.0109 109.6124 108.4616 105.5576 114.3759 108.5539 108.0122 108.9206 109.5937 107.1388 112.8458 110.3535 109.3928 108.7535 109.1518 106.1142 111.6403 111.2053 110.9947 107.8289 107.2409 107.7389 113.0695 109.1183 109.1566 109.5489 109.5658 106.1453 111.0411 111.553 110.961 107.7674 107.5555 107.7881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 9 9 9 30 30 30 2 2 2 30 30 30 1 1 1 4 4 4 16 16 16 1 1 1 3 3 3 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 10 10 10 11 11 11 25 25 25 9 9 9 11 11 11 25 25 25 9 9 9 10 10 10 25 25 25 7 7 7 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 12 12 12 40 40 40 41 41 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 2 2 2 2 2 2 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 3 4 16 3 4 16 7 28 29 7 28 29 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 8 21 22 8 21 22 8 21 22 8 23 24 8 23 24 8 23 24 6 26 27 6 26 27 6 26 27 5 26 27 5 26 27 5 26 27 1 28 29 1 28 29 1 28 29 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 37 38 39 37 38 39 37 38 39 15 40 41 15 40 41 15 40 41 42 43 44 42 43 44 42 43 171.4798 -64.3054 54.9504 -59.2439 64.971 -175.7733 -166.1182 70.3413 -46.372 65.0812 -58.4593 -175.1727 -178.5267 -55.4206 60.7196 54.6599 177.766 -66.0937 -62.76 60.3461 176.4864 -178.8831 -58.35 58.2529 -55.0934 65.4397 -177.9574 62.4353 -177.0316 -60.4287 -55.3636 65.2337 -178.1152 -177.2685 -56.6713 59.9799 65.1584 -174.2443 -57.5932 55.9055 178.6145 -64.5477 -64.0462 58.6629 175.5006 178.6494 -58.6415 58.1962 55.0246 -65.2841 177.5876 -65.6018 174.0894 56.9611 177.5521 57.2434 -59.8849 -55.2735 65.0863 -177.7908 -177.8532 -57.4934 59.6294 65.2341 -174.4061 -57.2832 -59.8914 66.2387 -178.6604 64.82 -169.0499 -53.949 -177.1898 -51.0597 64.0412 -55.7005 68.3767 -177.239 178.594 -57.3288 57.0555 60.8451 -175.0777 -60.6934 67.4538 -170.7032 -54.8543 -166.6177 -44.7747 71.0742 -49.3324 72.5106 -171.6406 -175.0343 63.0691 -53.3178 61.041 -60.8556 -177.2425 -53.7389 -175.6356 67.9776 -64.2659 56.2144 176.1441 174.0922 -65.4274 54.5022 57.1763 177.6566 -62.4137 -179.4738 58.3474 -57.2456 -56.6797 -178.8585 65.5484 58.6737 -63.5051 -179.0982 60.0442 -179.7254 -59.5232 -178.0182 -57.7878 62.4143 -61.9547 58.2757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.15649999999994 AuxInfo=1/0/N:15,13,14,11,12,8,5,6,10,3,4,9,7,2,1/E:(7,8)(10,11)/rA:44NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;;s5s6;s1s7;s7;s7;s10;s11;s12;s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s1;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.493611 0.000000 2.449708 1.545498 0.000000 2.546805 1.548926 2.538310 0.000000 3.820686 2.532440 1.533352 2.963053 0.000000 3.884288 2.535604 2.964510 1.533434 2.534247 0.000000 2.530598 3.853954 4.978582 4.396393 6.325439 5.879518 0.000000 4.344943 2.968278 2.534654 2.534144 1.535273 1.535482 6.672814 0.000000 1.494850 2.493432 3.805804 3.147451 5.008921 4.530551 1.547172 5.363838 0.000000 3.054656 4.300948 5.285575 4.475119 6.630095 6.005430 1.543038 6.754463 2.570707 0.000000 3.072094 4.522904 5.321260 5.429231 6.778424 6.863908 1.543861 7.415764 2.553153 2.527758 0.000000 3.718420 4.577565 5.731840 4.233147 6.857726 5.667660 2.561858 6.644398 3.103974 1.533536 3.907310 0.000000 3.931112 5.197836 6.036868 6.245390 7.390413 7.562044 2.551521 8.157390 3.189090 3.872047 1.527053 5.067423 0.000000 4.858818 5.631608 6.577879 5.085091 7.649125 6.413217 3.920800 7.273412 4.530763 2.535961 5.055744 1.535520 6.351000 0.000000 5.868969 6.363472 7.379323 5.484811 8.235737 6.595253 5.095814 7.595097 5.472443 3.896236 6.390204 2.534567 7.579235 1.527065 0.000000 2.124763 1.120278 2.180529 2.184700 2.783044 2.787525 4.163045 3.345261 2.650582 4.922860 4.783907 5.185297 5.135957 6.395723 7.063891 0.000000 2.656860 2.179436 1.107045 3.497567 2.182130 3.969469 5.066416 3.497337 3.987092 5.566352 5.096445 6.256205 5.649975 7.185416 8.127064 2.502870 0.000000 2.691608 2.190492 1.105533 2.827016 2.176485 3.391051 5.076382 2.831726 4.149916 5.078976 5.393814 5.546757 6.335878 6.168392 7.019311 3.103948 1.765072 0.000000 2.783865 2.189544 2.818954 1.105574 3.381334 2.173275 4.480149 2.823663 3.526251 4.186398 5.507630 3.890380 6.546618 4.452181 4.873191 3.104823 3.824252 2.658077 0.000000 2.817821 2.190095 3.500724 1.104916 3.967699 2.175142 4.053038 3.491773 2.853561 4.186683 5.298129 3.695403 6.036627 4.679058 4.938806 2.517140 4.341811 3.833158 1.766579 0.000000 4.154955 2.819552 2.174534 3.396836 1.106978 2.833704 6.576188 2.175863 5.150836 7.103305 7.001258 7.339264 7.394737 8.283540 8.848029 2.609470 2.493115 3.089117 4.079159 4.226098 0.000000 4.617732 3.492767 2.172655 3.963180 1.105966 3.492188 7.147546 2.176696 5.919806 7.387944 7.453261 7.706657 8.088707 8.397911 9.030241 3.794536 2.520044 2.487220 4.201213 5.011335 1.767213 0.000000 4.707904 3.496939 3.964544 2.174055 3.491862 1.105910 6.465069 2.176461 5.220489 6.411338 7.586251 5.825385 8.355816 6.390757 6.323640 3.800361 5.013425 4.211750 2.487639 2.510908 3.839977 4.329152 0.000000 4.216283 2.821668 3.397047 2.174284 2.832241 1.107048 6.121859 2.175200 4.657584 6.487973 7.088413 6.170601 7.575738 7.085894 7.247183 2.613482 4.225231 4.086378 3.087123 2.489133 2.683344 3.838892 1.768127 0.000000 3.461191 4.626350 5.892354 5.026863 7.149100 6.456165 1.119675 7.415361 2.154418 2.166710 2.171699 2.747520 2.656047 4.159826 5.158523 4.758707 5.999731 6.079952 5.205105 4.465802 7.300401 8.038649 6.965821 6.580785 0.000000 4.571066 3.407846 2.830147 2.830230 2.174113 2.174648 6.834878 1.106790 5.691102 6.676331 7.573505 6.542575 8.486986 6.952517 7.266915 4.057932 3.838754 2.679126 2.670762 3.832612 3.087534 2.483323 2.483709 3.087430 7.647861 0.000000 5.392160 3.964142 3.491812 3.491306 2.176955 2.176860 7.709557 1.105482 6.349919 7.827069 8.461894 7.648118 9.131458 8.256463 8.464243 4.151564 4.335210 3.838709 3.831465 4.328660 2.485032 2.519457 2.518605 2.484288 8.406264 1.768406 0.000000 2.181647 2.662542 4.159469 2.767994 5.137241 4.095623 2.179438 5.192084 1.112338 2.858395 3.501559 2.798300 4.089847 4.243659 4.907102 2.762834 4.573509 4.525250 3.222698 2.120544 5.260781 6.142886 4.616354 4.181737 2.418095 5.546478 6.117548 0.000000 2.106754 2.849691 4.092081 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0.27389 0.51550 0.26588 0.51487 0.28963 0.51523 0.28794 0.51512 0.27171 0.51566 0.26563 0.51513 0.27081 0.3174 -1.1224 0.0778 1.1690 -95.9039 -101.8328 -96.2056 1.6098 -0.5688 0.7288 2.0769 -3.8520 1.7751 1.6098 -0.5688 0.7288 -8.2720 -10.0204 -10.2708 -4.8469 0.4700 -0.1217 -5.7564 -2.4985 -4.7210 -1.4339 -4193.2400 -2478.9043 -472.9425 -208.0570 69.2042 -206.1001 -167.4346 74.3427 -154.2110 -1126.8703 -769.3164 -490.3473 -52.4529 16.3444 -76.0143 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:15,13,14,11,12,8,5,6,10,3,4,9,7,2,1/E:(7,8)(10,11)/rA:44NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;;s5s6;s1s7;s7;s7;s10;s11;s12;s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s1;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.483985 0.000000 2.472634 1.546557 0.000000 2.561195 1.558580 2.545699 0.000000 3.859163 2.565940 1.547681 2.977878 0.000000 3.917819 2.574606 2.984596 1.548565 2.549856 0.000000 2.518556 3.874918 4.950959 4.647208 6.337119 6.101624 0.000000 4.388103 3.009751 2.559981 2.553076 1.547654 1.546844 6.831408 0.000000 1.479944 2.524741 3.844753 3.158642 5.079615 4.580710 1.554748 5.420246 0.000000 3.047752 4.501857 5.331543 5.135426 6.815444 6.664589 1.554939 7.244905 2.584198 0.000000 3.087690 4.346489 5.151412 5.486035 6.534041 6.799294 1.552561 7.334779 2.576261 2.548540 0.000000 3.635466 4.882627 5.807785 5.048518 7.182123 6.585645 2.621400 7.293015 3.107361 1.546225 3.965992 0.000000 3.884936 4.807950 5.716143 5.944037 6.889804 7.075903 2.602858 7.718086 3.192096 3.941844 1.544407 5.205499 0.000000 4.840230 6.057495 6.741874 6.176172 8.126004 7.667221 3.988481 8.212289 4.573644 2.576475 5.119818 1.546254 6.489778 0.000000 5.826936 6.844518 7.569323 6.621764 8.813752 8.019299 5.197797 8.640946 5.525966 3.958190 6.487942 2.577905 7.768302 1.543941 0.000000 2.095084 1.111834 2.165126 2.173299 2.808743 2.811954 4.063639 3.377739 2.715578 5.011306 4.316406 5.539119 4.409545 6.839381 7.677303 0.000000 2.670211 2.172617 1.105927 3.500452 2.200739 3.987677 4.891667 3.524349 4.033008 5.321964 4.758573 6.069020 5.284045 6.988268 7.992387 2.483074 0.000000 2.714011 2.175967 1.112181 2.821044 2.182158 3.397031 5.127011 2.839959 4.150850 5.177588 5.468960 5.501368 6.282499 6.219938 6.976211 3.082118 1.782034 0.000000 2.796659 2.180210 2.811071 1.111844 3.376808 2.184462 4.826607 2.824267 3.503098 4.971044 5.797598 4.665970 6.499340 5.582474 5.899054 3.084906 3.813896 2.629394 0.000000 2.821052 2.199204 3.508804 1.107532 3.987752 2.193097 4.366592 3.514954 2.856463 4.991078 5.371470 4.778707 5.711376 6.034427 6.399911 2.509988 4.343652 3.828124 1.783928 0.000000 4.181302 2.846729 2.180076 3.394264 1.110037 2.829484 6.508845 2.179404 5.236063 7.211408 6.560267 7.696512 6.665977 8.771450 9.523668 2.635548 2.509607 3.094712 4.064969 4.228752 0.000000 4.656821 3.521488 2.188750 3.982273 1.107445 3.513145 7.130961 2.193745 5.984087 7.485144 7.219442 7.894626 7.642397 8.706673 9.412220 3.816743 2.541975 2.502073 4.200255 5.034453 1.778660 0.000000 4.742172 3.534011 3.992808 2.192820 3.514203 1.107636 6.772668 2.194170 5.252321 7.252235 7.628234 6.952285 7.928179 7.967774 8.111625 3.820841 5.038419 4.228264 2.515595 2.527432 3.839294 4.360742 0.000000 4.231528 2.848784 3.392123 2.182398 2.827214 1.110297 6.263615 2.179693 4.726042 7.057049 6.828506 7.113957 6.859205 8.325388 8.757967 2.632267 4.216157 4.075310 3.098202 2.511107 2.653918 3.838472 1.778879 0.000000 3.438846 4.660259 5.886292 5.231274 7.191133 6.663167 1.113537 7.567585 2.150577 2.167636 2.175476 2.855053 2.757252 4.249548 5.310246 4.728057 5.888403 6.107973 5.460181 4.730582 7.294924 8.053652 7.237277 6.746209 0.000000 4.590604 3.418763 2.840692 2.829136 2.181086 2.179258 7.028306 1.110070 5.697072 7.205103 7.637902 7.111676 8.216352 7.851388 8.174139 4.062576 3.853234 2.669102 2.646291 3.835054 3.092643 2.505417 2.506223 3.092254 7.804051 0.000000 5.440172 4.014948 3.520206 3.516150 2.192922 2.193215 7.862627 1.107545 6.422458 8.335229 8.319931 8.375836 8.594771 9.299657 9.678544 4.201702 4.367857 3.849293 3.837199 4.360441 2.500587 2.537422 2.537519 2.504201 8.566413 1.781121 0.000000 2.179138 2.934663 4.349380 2.988743 5.456097 4.446556 2.185570 5.484322 1.116888 2.869798 3.521836 2.803633 4.110283 4.294033 4.971483 3.248470 4.768137 4.531932 3.198224 2.404322 5.693978 6.410711 4.901429 4.685570 2.405212 5.673362 6.471288 0.000000 2.096333 2.662650 4.056333 3.350715 5.092615 4.546414 2.183148 5.480924 1.107368 3.530431 2.762720 4.131215 2.796407 5.631666 6.555273 2.381529 4.177934 4.619702 3.993374 2.940744 5.013144 6.061041 5.266887 4.425876 2.493742 5.959067 6.380411 1.776303 0.000000 1.030483 2.084209 2.681281 2.831689 4.133023 4.236089 2.795643 4.557432 2.092474 2.756911 3.518953 3.148672 4.595114 4.128284 5.093153 2.968432 2.963962 2.480063 2.646184 3.201402 4.684139 4.797226 4.951939 4.773587 3.760524 4.507892 5.657127 2.499335 2.975138 0.000000 2.787108 4.216949 4.744618 5.005921 6.275398 6.478151 2.189521 6.826908 2.894743 1.110593 2.759779 2.185640 4.265824 2.833450 4.263627 4.848767 4.651404 4.469533 4.756753 5.104600 6.757180 6.818941 7.139162 6.947796 3.088481 6.716749 7.925692 3.354668 3.870433 2.280304 0.000000 4.061565 5.536991 6.311466 6.234241 7.819886 7.758810 2.171837 8.322027 3.523435 1.109874 2.736635 2.170141 4.104099 2.757602 4.211088 5.973213 6.185976 6.157909 6.079056 6.059673 8.182609 8.449532 8.355691 8.115728 2.475883 8.283361 9.411224 3.838829 4.338676 3.803841 1.768172 0.000000 4.017079 5.357386 6.064117 6.473648 7.498554 7.832300 2.176563 8.325008 3.516782 2.649876 1.109427 4.133041 2.174211 5.051754 6.498754 5.400943 5.613327 6.268423 6.680820 6.357356 7.573410 8.116658 8.640543 7.910737 2.576275 8.556773 9.332014 4.342452 3.810161 4.258044 2.891072 2.372785 0.000000 2.686865 3.869345 4.386809 5.191597 5.795591 6.425804 2.167862 6.744799 2.752793 2.855693 1.107261 4.291318 2.181319 5.334487 6.732934 3.915548 3.852532 4.688971 5.474198 5.302193 5.864293 6.373104 7.335524 6.505835 3.076385 7.025348 7.724153 3.809403 3.007773 3.076951 2.621659 3.204768 1.783496 0.000000 3.132598 4.160522 5.102897 4.100945 6.376312 5.609827 2.913473 6.337064 2.805092 2.194586 4.328754 1.109816 5.482980 2.173938 2.787905 4.915919 5.535670 4.762454 3.628256 3.867582 6.945915 7.114981 5.912742 6.214255 3.277899 6.117534 7.405805 2.297047 3.852521 2.583209 2.535730 3.096890 4.735159 4.495873 0.000000 4.249584 5.431963 6.543253 5.471322 7.853532 6.986454 2.824710 7.877104 3.361682 2.182571 4.253498 1.110286 5.275001 2.179471 2.810045 5.949621 6.835276 6.351256 5.202082 4.982951 8.278613 8.653093 7.274691 7.419957 2.608799 7.772902 8.926799 2.861208 4.220650 3.963087 3.100552 2.552376 4.397106 4.812005 1.774382 0.000000 3.529395 4.151761 5.115051 5.269777 6.132342 6.256902 2.918328 6.931954 2.928363 4.384828 2.205985 5.506157 1.105435 6.893557 8.079264 3.563981 4.748905 5.825457 5.967565 5.044715 5.800121 6.940982 7.128356 5.930298 3.146043 7.533399 7.742679 3.849369 2.222091 4.409318 4.640207 4.783822 3.105954 2.525878 5.567046 5.594075 0.000000 4.572379 5.513433 6.584269 6.461085 7.734293 7.624769 2.850910 8.427949 3.569979 4.199531 2.201889 5.304362 1.107261 6.612310 7.805433 5.103499 6.258576 7.130472 7.015559 6.050551 7.501136 8.554336 8.384756 7.376709 2.549530 8.927526 9.299569 4.271362 3.134433 5.252953 4.766605 4.233108 2.564653 3.109751 5.676227 5.143991 1.788165 0.000000 4.671164 5.530984 6.233872 6.795221 7.368092 7.844678 3.555675 8.350778 4.194926 4.728593 2.198164 6.106167 1.105855 7.286190 8.641688 5.079320 5.630617 6.830432 7.364801 6.660596 7.075731 8.021056 8.759997 7.583871 3.770363 8.879118 9.188307 5.169419 3.797785 5.356226 4.912864 4.750153 2.490109 2.549833 6.434674 6.237506 1.780322 1.787480 0.000000 5.525910 6.851277 7.543712 7.104656 8.985403 8.623467 4.237987 9.175841 5.135365 2.803776 5.189899 2.178330 6.549951 1.109335 2.181877 7.551706 7.669985 7.072366 6.588755 6.922448 9.577597 9.556206 8.971982 9.219440 4.370705 8.860127 10.272746 4.964079 6.133805 4.896274 3.171200 2.524375 4.890101 5.515702 3.089022 2.527476 7.113474 6.584639 7.263791 0.000000 4.710361 5.887525 6.325252 6.113878 7.720792 7.553978 4.283342 7.893073 4.781446 2.795785 5.230195 2.178991 6.699271 1.109556 2.182261 6.759032 6.523391 5.680163 5.437620 6.172529 8.443988 8.181178 7.915014 8.280722 4.790076 7.452214 8.982954 4.661358 5.878120 3.855020 2.597256 3.052710 5.171567 5.218245 2.535959 3.093666 7.075480 6.991641 7.411368 1.773776 0.000000 5.556557 6.378109 7.062646 5.963058 8.189595 7.268102 5.385696 7.871879 5.399551 4.283032 6.744021 2.848025 7.988370 2.198933 1.106641 7.271301 7.613006 6.424586 5.146840 5.790070 8.950044 8.782693 7.269857 8.075419 5.588106 7.342489 8.872696 4.748405 6.421666 4.790045 4.474103 4.780179 6.922020 6.888862 2.604523 3.180282 8.154100 8.097260 8.905085 3.108904 2.548270 0.000000 6.737592 7.760011 8.356179 7.561129 9.602080 8.924187 6.129715 9.441171 6.537850 4.775555 7.321030 3.541249 8.664712 2.204659 1.105676 8.637763 8.748963 7.671631 6.768040 7.413641 10.369379 10.118971 9.000385 9.714420 6.276550 8.889826 10.471536 6.041144 7.588914 5.932073 4.958143 4.885000 7.227418 7.517077 3.807680 3.823543 9.033289 8.722169 9.481875 2.528396 2.531837 1.787159 0.000000 6.262230 7.277444 8.174418 6.975767 9.394210 8.375365 5.344202 9.160746 5.711308 4.284414 6.708159 2.842685 7.857572 2.197828 1.106521 8.012379 8.618022 7.687124 6.353002 6.582140 10.028358 10.080043 8.409640 9.035419 5.224797 8.772548 10.179709 5.041053 6.651632 5.662901 4.829380 4.456330 6.709336 7.114318 3.143365 2.622308 8.181630 7.740723 8.777131 2.549652 3.108530 1.785426 1.787298 0.000000 0.6108379 0.2765519 0.2110918 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= 202 202 203 203 203 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 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= 11026 NPrTT= 53703 LenC2= 9986 LenP2D= 31667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.71D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 205 205 205 205 205 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -604.331441673253 -604.463246646538 -0.131804973285 -604.772212348663 -0.308965702126 -604.772503950326 -0.000291601662 -604.774661551641 -0.002157601315 -604.774710241695 -0.000048690054 -604.774719058007 -0.000008816312 -604.774714693491 0.000004364516 -604.774715059614 -0.000000366123 -604.774715063099 -0.000000003484 -604.774715117318 -0.000000054219 -604.774715118298 -0.000000000981 -604.774715118368 -0.000000000070 -604.774715118375 -0.000000000007 -604.774715118 14 6.016812547682e+02 -3.537951037724e+03 1.263708500099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953202. IVT= 150926 IEndB= 150926 NGot= 939524096 MDV= 703135455 LenX= 703135455 LenY= 703091750 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24888323e-01 -4.41573512e-01 3.06156380e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004734719 -0.000838485 0.015553476 0.003683198 0.008345824 -0.011142992 -0.002946308 0.005936958 0.006111984 0.001376030 0.001334762 0.006003289 -0.007348513 0.000967689 -0.005670418 -0.000049852 -0.008870378 0.002130905 0.001940971 0.003923020 -0.001628867 -0.005690440 -0.003798749 0.000875050 -0.005017105 0.006609627 0.001064888 0.000591441 -0.000175639 0.005654928 -0.001563803 0.001875957 -0.003372830 -0.000414953 -0.000405445 -0.005241507 -0.003367383 0.005214134 -0.000711623 0.000154600 -0.000690200 0.000361258 0.002699488 -0.004633719 -0.003249861 0.002501784 -0.001414360 -0.005806154 0.001660611 -0.000231525 0.001488419 0.002580457 -0.003135539 -0.001568236 -0.000478321 0.001064811 -0.004396134 0.001144017 -0.000415293 0.001820640 0.000691291 0.000230635 0.002150604 -0.001478280 0.000057736 -0.000860598 0.000043152 -0.001723898 0.000470678 -0.000723863 0.001714878 0.001114222 -0.002460941 -0.000040135 -0.003831658 0.001664492 0.000102968 -0.001717075 -0.001418887 -0.000987688 0.000542398 0.000414224 -0.001238565 0.000389358 0.002044213 -0.003476613 -0.000852732 -0.001095505 -0.002727600 -0.004331899 -0.000080581 -0.000756248 -0.002255029 0.000701409 0.000209699 0.000733054 0.002337562 -0.000699054 0.000379281 0.000412300 -0.001355796 0.001440493 -0.000577178 -0.001470241 -0.001110419 0.001863716 0.000886029 0.000726244 -0.004352252 -0.000354486 0.003069485 0.006334215 -0.001140656 0.004286309 -0.000416977 0.006582502 -0.001770075 0.000751436 0.001150044 0.000549584 -0.001530070 0.000420266 -0.000342922 -0.006329067 -0.002244930 0.001836467 0.002957825 -0.004736567 -0.004293859 0.004057128 0.000934269 0.005401876 0.015553476 0.003429830 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -604.780830180186 -604.780861576871 -0.000031396685 -604.780861479251 0.000000097620 -604.780861687482 -0.000000208231 -604.780861689218 -0.000000001736 -604.780861690185 -0.000000000966 -604.780861690196 -0.000000000011 -604.780861690 7 6.013132895121e+02 -3.505752301660e+03 1.247882007900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953202. IVT= 150926 IEndB= 150926 NGot= 939524096 MDV= 703135455 LenX= 703135455 LenY= 703091750 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= 21736 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.965615 -9.914437 -9.903778 -9.888015 -9.886220 -9.885505 -9.884487 -9.884140 -9.883488 -9.880871 -9.880847 -9.880494 -9.877928 -9.873083 -9.870802 -0.811990 -0.738034 -0.720577 -0.696486 -0.659780 -0.653439 -0.645553 -0.607678 -0.572979 -0.538900 -0.536235 -0.528421 -0.507442 -0.494086 -0.479124 -0.432375 -0.412817 -0.407318 -0.395437 -0.390769 -0.381361 -0.378161 -0.369763 -0.365837 -0.356699 -0.343700 -0.342549 -0.335915 -0.323240 -0.318874 -0.314849 -0.312248 -0.297914 -0.291274 -0.290981 -0.287267 -0.282694 -0.271698 -0.270509 -0.266982 -0.262591 -0.259364 -0.251238 -0.250303 -0.155238 0.059192 0.086164 0.094086 0.095468 0.103145 0.105553 0.108988 0.113129 0.117374 0.123333 0.128455 0.135624 0.136983 0.147638 0.149689 0.152120 0.153581 0.165053 0.167026 0.171498 0.179089 0.181018 0.182255 0.188285 0.191158 0.191894 0.193660 0.197472 0.200979 0.202239 0.205063 0.210710 0.213249 0.218782 0.219389 0.221624 0.229892 0.234491 0.240955 0.242794 0.248439 0.257637 0.267083 0.272357 0.276647 0.279849 0.294497 0.300177 0.306271 0.315409 0.321389 0.326246 0.330220 0.331825 0.339133 0.346444 0.353046 0.363894 0.374245 0.382267 0.388149 0.391926 0.399915 0.413241 0.417019 0.427352 0.433116 0.448089 0.465918 0.472583 0.476927 0.487169 0.492811 0.497150 0.506504 0.515810 0.528036 0.537352 0.549587 0.563018 0.588774 0.642087 0.671870 0.690304 0.704249 0.725101 0.748173 0.795866 0.831514 0.841053 0.862106 0.888957 0.902890 0.926644 0.950911 0.958840 0.962587 0.977699 0.984173 0.993880 1.008613 1.020435 1.034139 1.050347 1.065260 1.068153 1.087613 1.088612 1.092925 1.105610 1.114970 1.118531 1.121633 1.133997 1.147189 1.157248 1.165666 1.177930 1.188045 1.195013 1.200949 1.217263 1.238727 1.261778 1.262777 1.324887 1.346821 1.384724 1.388279 1.431893 1.465588 1.521153 1.673734 22.468640 22.498113 22.566232 22.595822 22.609689 22.614414 22.628809 22.668136 22.671724 22.676450 22.683083 22.692737 22.699267 22.708071 31.570356 22.048098 15.959948 15.958465 15.958729 15.958841 15.958494 15.958676 15.958388 15.958124 15.957634 15.957469 15.957333 15.957703 15.958202 15.957598 1.683663 1.316261 1.373514 1.354503 1.397623 1.401188 1.445638 1.471418 1.378742 1.384604 1.381312 1.389306 1.256402 1.124126 1.287579 0.974079 0.909263 1.033259 0.999581 1.043731 1.004152 1.004797 1.083798 1.103464 1.003345 1.134004 1.163316 1.162247 1.149272 1.133837 1.268142 1.196167 1.185792 1.124854 1.144156 1.144918 1.164397 1.079772 1.146882 1.122455 1.259218 1.316047 1.415941 1.366732 1.709449 1.108852 1.018299 1.181140 1.040400 1.011755 1.017240 1.031040 0.997775 1.023393 1.087731 1.107314 1.003493 1.039544 1.095502 1.127206 1.264293 0.974702 1.317076 1.028164 1.119902 1.262083 1.138624 1.147043 1.164580 1.137959 1.218128 1.269978 1.282155 1.342300 1.396708 1.208866 1.233818 1.218961 1.306392 1.222623 1.309368 1.217515 1.147799 1.436122 1.530123 1.377614 1.309227 1.510485 1.414733 1.364258 1.468210 1.275141 1.312849 1.479277 1.501128 1.589741 1.645098 1.492497 1.428653 1.480330 1.524519 1.635056 1.455839 1.465260 1.436429 1.783553 1.667840 1.983856 1.922466 2.330228 1.933716 2.161097 2.171004 2.258992 2.197125 2.340842 2.525825 2.485628 2.336150 2.212008 2.355721 2.499738 2.150661 1.974433 1.907912 1.896144 1.892495 1.893353 1.666776 1.670899 1.757040 1.945623 2.280441 2.746691 2.670183 3.008121 2.779755 3.091146 2.777508 2.972346 3.095650 3.112240 2.931279 3.051587 3.049590 3.003209 2.622853 2.989428 2.883884 2.839248 2.894712 2.613309 2.622100 2.715553 2.620371 2.617707 2.679336 2.812086 2.646152 2.682745 2.659577 2.672406 2.663047 2.523907 2.676927 2.694425 2.670139 2.669934 2.688911 2.693246 2.711046 2.862049 2.758622 2.802029 2.955584 2.884931 2.886550 3.745974 57.419009 57.418761 57.413336 57.408827 57.412373 57.408390 57.399969 57.387857 57.367369 57.381900 57.389037 57.382418 57.387615 57.376371 80.071535 6.013132895121D+02 PT2563.100S Mon Dec 4 21:05:33 2017 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.319024 -0.031332 -0.448097 -0.422464 -0.400129 -0.404313 -0.002020 -0.389831 -0.437391 -0.443011 -0.399766 -0.369667 -0.731335 -0.359457 -0.711658 0.200216 0.221083 0.185876 0.188350 0.199223 0.195147 0.198518 0.197012 0.194901 0.172595 0.190607 0.198776 0.187062 0.208298 0.233615 0.183326 0.198847 0.191159 0.229614 0.211469 0.194702 0.222073 0.210137 0.218621 0.195499 0.196826 0.213171 0.218709 0.214065 0.00000 -9.88550 -9.88449 -9.88414 -9.88349 -9.88087 -9.88085 -9.88049 -9.87793 -9.87308 -9.87080 -0.81199 -0.73803 -0.72058 -0.69649 -0.65978 -0.65344 -0.64555 -0.60768 -0.57298 -0.53890 -0.53623 -0.52842 -0.50744 -0.49409 -0.47912 -0.43238 -0.41282 -0.40732 -0.39544 -0.39077 -0.38136 -0.37816 -0.36976 -0.36584 -0.35670 -0.34370 -0.34255 -0.33592 -0.32324 -0.31887 -0.31485 -0.31225 -0.29791 -0.29127 -0.29098 -0.28727 -0.28269 -0.27170 -0.27051 -0.26698 -0.26259 -0.25936 -0.25124 -0.25030 -0.15524 0.05919 0.08616 0.09409 0.09547 0.10315 0.10555 0.10899 0.11313 0.11737 0.12333 0.12845 0.13562 0.13698 0.14764 0.14969 0.15212 0.15358 0.16505 0.16703 0.17150 0.17909 0.18102 0.18226 0.18828 0.19116 0.19189 0.19366 0.19747 0.20098 0.20224 0.20506 0.21071 0.21325 0.21878 0.21939 0.22162 0.22989 0.23449 0.24096 0.24279 0.24844 0.25764 0.26708 0.27236 0.27665 0.27985 0.29450 0.30018 0.30627 0.31541 0.32139 0.32625 0.33022 0.33182 0.33913 0.34644 0.35305 0.36389 0.37424 0.38227 0.38815 0.39193 0.39992 0.41324 0.41702 0.42735 0.43312 0.44809 0.46592 0.47258 0.47693 0.48717 0.49281 0.49715 0.50650 0.51581 0.52804 0.53735 0.54959 0.56302 0.58877 0.64209 0.67187 0.69030 0.70425 0.72510 0.74817 0.79587 0.83151 0.84105 0.86211 0.88896 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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8.86102251e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0556 -0.9210 0.2252 0.9498 -95.5733 -100.1804 -97.1681 0.5720 -0.2925 1.3639 2.0673 -2.5398 0.4725 0.5720 -0.2925 1.3639 -11.4001 -3.6262 -10.5134 -7.7929 3.7509 -0.6848 -5.0035 -2.3414 -5.0476 -1.4848 -4848.0649 -2120.6101 -648.3381 -95.4247 214.9856 -89.5816 -185.6725 222.3899 -169.0276 -1176.7412 -912.5214 -461.3986 -53.3211 68.2703 -39.8776 0 -604.7808617 9.286E-9 1.386E-5 1.5369941,-1.8882492,0.3512551,0.4252365,-0.2174884,1.0139967 C01 [X(C14H29N1)] -0.0218739 -0.362343 0.0886102 @ 0.000001775 0.000072109 -0.000032037 -0.000024393 -0.000048755 0.000036036 0.000000686 0.000002866 -0.000006455 0.000031831 0.000027862 0.000010966 -0.000008414 0.000006556 -0.000005215 -0.000019220 -0.000027606 0.000014505 0.000002147 0.000002285 -0.000009776 -0.000018381 -0.000006755 0.000001735 -0.000012132 -0.000022417 0.000036990 -0.000000577 -0.000006831 0.000011141 -0.000006369 0.000027536 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0.000002911 -0.000011071 -0.000005699 -0.000001898 -0.000005311 -0.000005429 -0.000000298 -0.000002302 0.000001357 -0.000004697 0.000000623 0.000009030 0.000003877 0.000003239 -0.000001427 0.000002711 0.000006744 -0.000001963 0.000005576 -0.000001078 182.15649999999994 AuxInfo=1/0/N:15,13,14,11,12,8,5,6,10,3,4,9,7,2,1/E:(7,8)(10,11)/rA:44NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;;s5s6;s1s7;s7;s7;s10;s11;s12;s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s1;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000221524 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H29N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.15649999999994 0 1 AuxInfo=1/0/N:15,13,14,11,12,8,5,6,10,3,4,9,7,2,1/E:(7,8)(10,11)/rA:44NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;;s5s6;s1s7;s7;s7;s10;s11;s12;s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s1;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16161.inp" -scrdir="/scratch/" chk=000221524-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000221524 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000295 0.000074 0.129076 0.026096 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.104551e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1051.7761800065 208 476 208 60 60 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 0 182.15649999999994 AuxInfo=1/0/N:15,13,14,11,12,8,5,6,10,3,4,9,7,2,1/E:(7,8)(10,11)/rA:44NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;;s5s6;s1s7;s7;s7;s10;s11;s12;s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s1;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.483985 0.000000 2.472635 1.546558 0.000000 2.561194 1.558579 2.545699 0.000000 3.859162 2.565940 1.547681 2.977878 0.000000 3.917818 2.574605 2.984596 1.548565 2.549855 0.000000 2.518556 3.874918 4.950959 4.647208 6.337118 6.101624 0.000000 4.388103 3.009751 2.559981 2.553076 1.547654 1.546843 6.831408 0.000000 1.479943 2.524741 3.844753 3.158642 5.079615 4.580710 1.554749 5.420246 0.000000 3.047752 4.501857 5.331543 5.135425 6.815444 6.664589 1.554939 7.244905 2.584197 0.000000 3.087690 4.346489 5.151412 5.486034 6.534041 6.799294 1.552560 7.334778 2.576261 2.548539 0.000000 3.635467 4.882628 5.807786 5.048518 7.182123 6.585645 2.621400 7.293015 3.107362 1.546226 3.965992 0.000000 3.884936 4.807950 5.716143 5.944037 6.889804 7.075902 2.602858 7.718086 3.192096 3.941844 1.544408 5.205500 0.000000 4.840230 6.057495 6.741874 6.176171 8.126003 7.667221 3.988481 8.212288 4.573643 2.576475 5.119818 1.546253 6.489778 0.000000 5.826936 6.844518 7.569323 6.621764 8.813751 8.019298 5.197797 8.640945 5.525966 3.958191 6.487942 2.577904 7.768302 1.543942 0.000000 2.095084 1.111834 2.165126 2.173299 2.808743 2.811954 4.063639 3.377739 2.715578 5.011306 4.316406 5.539119 4.409545 6.839380 7.677303 0.000000 2.670211 2.172617 1.105927 3.500451 2.200738 3.987676 4.891667 3.524349 4.033008 5.321964 4.758573 6.069021 5.284045 6.988268 7.992387 2.483073 0.000000 2.714012 2.175968 1.112181 2.821044 2.182158 3.397031 5.127011 2.839959 4.150850 5.177587 5.468960 5.501368 6.282499 6.219937 6.976211 3.082118 1.782034 0.000000 2.796660 2.180209 2.811071 1.111844 3.376807 2.184462 4.826607 2.824267 3.503098 4.971044 5.797598 4.665971 6.499340 5.582474 5.899054 3.084906 3.813896 2.629394 0.000000 2.821052 2.199203 3.508804 1.107532 3.987752 2.193097 4.366592 3.514953 2.856463 4.991078 5.371470 4.778707 5.711376 6.034427 6.399910 2.509989 4.343651 3.828124 1.783928 0.000000 4.181302 2.846729 2.180076 3.394264 1.110038 2.829484 6.508845 2.179404 5.236063 7.211407 6.560267 7.696513 6.665976 8.771450 9.523668 2.635548 2.509607 3.094713 4.064969 4.228752 0.000000 4.656821 3.521488 2.188750 3.982273 1.107445 3.513144 7.130961 2.193744 5.984087 7.485144 7.219442 7.894626 7.642397 8.706673 9.412220 3.816743 2.541975 2.502074 4.200255 5.034453 1.778660 0.000000 4.742172 3.534010 3.992808 2.192820 3.514202 1.107636 6.772668 2.194169 5.252321 7.252234 7.628234 6.952285 7.928178 7.967774 8.111624 3.820841 5.038419 4.228265 2.515595 2.527432 3.839293 4.360742 0.000000 4.231528 2.848784 3.392123 2.182398 2.827214 1.110298 6.263615 2.179694 4.726042 7.057049 6.828506 7.113958 6.859205 8.325387 8.757967 2.632267 4.216157 4.075311 3.098202 2.511107 2.653918 3.838472 1.778879 0.000000 3.438846 4.660259 5.886292 5.231273 7.191133 6.663166 1.113537 7.567585 2.150577 2.167636 2.175477 2.855053 2.757252 4.249548 5.310246 4.728057 5.888403 6.107973 5.460180 4.730582 7.294924 8.053652 7.237277 6.746209 0.000000 4.590605 3.418763 2.840692 2.829136 2.181086 2.179258 7.028306 1.110070 5.697072 7.205103 7.637902 7.111676 8.216352 7.851387 8.174138 4.062577 3.853235 2.669102 2.646291 3.835054 3.092644 2.505417 2.506224 3.092255 7.804051 0.000000 5.440172 4.014948 3.520206 3.516150 2.192922 2.193215 7.862627 1.107546 6.422458 8.335229 8.319930 8.375836 8.594771 9.299656 9.678544 4.201702 4.367857 3.849294 3.837199 4.360441 2.500586 2.537421 2.537520 2.504201 8.566413 1.781122 0.000000 2.179138 2.934662 4.349380 2.988743 5.456097 4.446556 2.185571 5.484322 1.116889 2.869798 3.521836 2.803634 4.110283 4.294032 4.971483 3.248470 4.768137 4.531932 3.198224 2.404322 5.693978 6.410711 4.901428 4.685570 2.405212 5.673362 6.471288 0.000000 2.096332 2.662650 4.056333 3.350715 5.092615 4.546414 2.183148 5.480924 1.107369 3.530431 2.762720 4.131215 2.796407 5.631666 6.555273 2.381529 4.177934 4.619702 3.993375 2.940744 5.013144 6.061041 5.266887 4.425876 2.493741 5.959068 6.380411 1.776303 0.000000 1.030483 2.084208 2.681281 2.831688 4.133022 4.236088 2.795643 4.557431 2.092473 2.756911 3.518953 3.148672 4.595114 4.128284 5.093153 2.968431 2.963962 2.480063 2.646184 3.201401 4.684139 4.797226 4.951938 4.773587 3.760524 4.507892 5.657127 2.499335 2.975137 0.000000 2.787108 4.216949 4.744618 5.005920 6.275398 6.478150 2.189521 6.826907 2.894742 1.110592 2.759778 2.185640 4.265823 2.833451 4.263627 4.848767 4.651403 4.469533 4.756752 5.104600 6.757180 6.818941 7.139162 6.947795 3.088481 6.716749 7.925692 3.354668 3.870432 2.280304 0.000000 4.061565 5.536990 6.311466 6.234240 7.819885 7.758809 2.171836 8.322026 3.523434 1.109873 2.736635 2.170141 4.104099 2.757602 4.211087 5.973213 6.185976 6.157909 6.079056 6.059672 8.182608 8.449532 8.355690 8.115728 2.475883 8.283361 9.411223 3.838828 4.338675 3.803841 1.768172 0.000000 4.017078 5.357385 6.064116 6.473647 7.498553 7.832299 2.176562 8.325008 3.516781 2.649875 1.109426 4.133041 2.174211 5.051754 6.498754 5.400942 5.613327 6.268423 6.680820 6.357355 7.573409 8.116657 8.640542 7.910736 2.576275 8.556772 9.332013 4.342452 3.810160 4.258043 2.891071 2.372785 0.000000 2.686864 3.869345 4.386809 5.191596 5.795591 6.425804 2.167861 6.744799 2.752793 2.855692 1.107261 4.291318 2.181319 5.334487 6.732934 3.915547 3.852532 4.688971 5.474198 5.302193 5.864293 6.373104 7.335523 6.505836 3.076386 7.025348 7.724153 3.809403 3.007772 3.076950 2.621658 3.204767 1.783495 0.000000 3.132598 4.160521 5.102897 4.100944 6.376311 5.609826 2.913474 6.337063 2.805092 2.194587 4.328754 1.109817 5.482980 2.173938 2.787905 4.915919 5.535670 4.762454 3.628256 3.867582 6.945914 7.114981 5.912742 6.214255 3.277899 6.117534 7.405804 2.297047 3.852521 2.583209 2.535731 3.096890 4.735159 4.495872 0.000000 4.249584 5.431963 6.543254 5.471322 7.853531 6.986454 2.824710 7.877104 3.361682 2.182572 4.253498 1.110285 5.275001 2.179470 2.810045 5.949621 6.835276 6.351256 5.202082 4.982951 8.278613 8.653093 7.274691 7.419957 2.608799 7.772902 8.926799 2.861208 4.220650 3.963087 3.100552 2.552375 4.397106 4.812005 1.774382 0.000000 3.529395 4.151761 5.115051 5.269777 6.132342 6.256902 2.918328 6.931955 2.928364 4.384828 2.205985 5.506158 1.105435 6.893556 8.079264 3.563981 4.748905 5.825458 5.967565 5.044715 5.800121 6.940983 7.128356 5.930298 3.146043 7.533400 7.742679 3.849369 2.222091 4.409318 4.640206 4.783822 3.105954 2.525879 5.567046 5.594076 0.000000 4.572379 5.513434 6.584269 6.461085 7.734293 7.624769 2.850910 8.427949 3.569980 4.199531 2.201889 5.304362 1.107262 6.612310 7.805434 5.103499 6.258576 7.130472 7.015559 6.050552 7.501136 8.554337 8.384756 7.376709 2.549530 8.927527 9.299569 4.271363 3.134433 5.252953 4.766605 4.233108 2.564653 3.109752 5.676227 5.143991 1.788165 0.000000 4.671164 5.530984 6.233872 6.795220 7.368092 7.844677 3.555675 8.350777 4.194926 4.728592 2.198164 6.106167 1.105854 7.286190 8.641688 5.079319 5.630616 6.830431 7.364801 6.660596 7.075730 8.021056 8.759996 7.583870 3.770363 8.879118 9.188306 5.169419 3.797784 5.356226 4.912863 4.750153 2.490109 2.549833 6.434674 6.237506 1.780321 1.787480 0.000000 5.525911 6.851278 7.543713 7.104656 8.985403 8.623467 4.237987 9.175841 5.135365 2.803777 5.189899 2.178330 6.549951 1.109335 2.181877 7.551706 7.669985 7.072366 6.588756 6.922448 9.577597 9.556207 8.971982 9.219441 4.370706 8.860127 10.272746 4.964079 6.133805 4.896275 3.171201 2.524375 4.890101 5.515702 3.089023 2.527476 7.113474 6.584639 7.263791 0.000000 4.710360 5.887525 6.325252 6.113877 7.720791 7.553978 4.283342 7.893072 4.781445 2.795785 5.230194 2.178990 6.699271 1.109556 2.182261 6.759032 6.523390 5.680162 5.437620 6.172528 8.443987 8.181178 7.915014 8.280722 4.790076 7.452213 8.982953 4.661358 5.878120 3.855020 2.597256 3.052710 5.171566 5.218245 2.535959 3.093665 7.075480 6.991641 7.411367 1.773776 0.000000 5.556557 6.378109 7.062647 5.963058 8.189595 7.268101 5.385696 7.871879 5.399551 4.283033 6.744021 2.848026 7.988371 2.198933 1.106641 7.271301 7.613006 6.424586 5.146840 5.790070 8.950044 8.782693 7.269857 8.075419 5.588106 7.342488 8.872696 4.748405 6.421666 4.790045 4.474104 4.780179 6.922020 6.888862 2.604524 3.180282 8.154101 8.097261 8.905085 3.108905 2.548271 0.000000 6.737593 7.760011 8.356179 7.561129 9.602080 8.924188 6.129716 9.441171 6.537850 4.775556 7.321029 3.541248 8.664712 2.204660 1.105676 8.637764 8.748963 7.671631 6.768040 7.413640 10.369380 10.118972 9.000385 9.714421 6.276550 8.889826 10.471536 6.041144 7.588913 5.932074 4.958144 4.885000 7.227418 7.517077 3.807681 3.823543 9.033289 8.722169 9.481875 2.528396 2.531837 1.787160 0.000000 6.262230 7.277443 8.174418 6.975767 9.394209 8.375365 5.344202 9.160745 5.711307 4.284415 6.708158 2.842684 7.857572 2.197828 1.106521 8.012378 8.618022 7.687124 6.353002 6.582139 10.028358 10.080043 8.409639 9.035419 5.224796 8.772548 10.179709 5.041053 6.651631 5.662900 4.829381 4.456330 6.709336 7.114317 3.143365 2.622307 8.181629 7.740723 8.777130 2.549652 3.108530 1.785426 1.787298 0.000000 C14H29N 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 0 182.15649999999994 AuxInfo=1/0/N:15,13,14,11,12,8,5,6,10,3,4,9,7,2,1/E:(7,8)(10,11)/rA:44NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;;s5s6;s1s7;s7;s7;s10;s11;s12;s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s1;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6108379 0.2765519 0.2110919 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= 11026 NPrTT= 53703 LenC2= 9986 LenP2D= 31667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.71D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 205 205 205 205 205 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -604.352157181082 -604.479338728822 -0.127181547740 -604.777986129383 -0.298647400561 -604.778102395351 -0.000116265968 -604.780245211645 -0.002142816294 -604.780378500027 -0.000133288382 -604.780386836352 -0.000008336325 -604.780879129477 -0.000492293125 -604.780880015512 -0.000000886035 -604.780880005215 0.000000010298 -604.780880077347 -0.000000072132 -604.780880079319 -0.000000001972 -604.780880079555 -0.000000000236 -604.780880079564 -0.000000000008 -604.780880079578 -0.000000000014 -604.780880080 15 6.013132036804e+02 -3.505752371370e+03 1.247882107603e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953558. IVT= 151282 IEndB= 151282 NGot= 402653184 MDV= 166264187 LenX= 166264187 LenY= 166220482 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= 21736 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= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240814896. 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= 21736 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= 8.88D-15 1.00D-09 XBig12= 1.32D+02 1.58D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 8.88D-15 1.00D-09 XBig12= 1.16D+01 4.38D-01. 132 vectors produced by pass 2 Test12= 8.88D-15 1.00D-09 XBig12= 3.59D-02 1.55D-02. 132 vectors produced by pass 3 Test12= 8.88D-15 1.00D-09 XBig12= 4.68D-06 1.43D-04. 46 vectors produced by pass 4 Test12= 8.88D-15 1.00D-09 XBig12= 1.19D-10 6.39D-07. 3 vectors produced by pass 5 Test12= 8.88D-15 1.00D-09 XBig12= 3.37D-15 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 577 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.290 -1.177 160.001 0.402 1.468 136.543 243.968 -0.870 236.241 0.556 -2.953 232.963 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2795S Mon Dec 4 21:17:20 2017 -13.96561 -9.91444 -9.90377 -9.88801 -9.88622 -9.88551 -9.88450 -9.88415 -9.88348 -9.88087 -9.88086 -9.88050 -9.87793 -9.87309 -9.87080 -0.81199 -0.73805 -0.72058 -0.69649 -0.65978 -0.65344 -0.64555 -0.60768 -0.57298 -0.53890 -0.53623 -0.52842 -0.50744 -0.49408 -0.47912 -0.43239 -0.41283 -0.40732 -0.39544 -0.39077 -0.38136 -0.37816 -0.36976 -0.36584 -0.35670 -0.34370 -0.34255 -0.33591 -0.32323 -0.31887 -0.31485 -0.31225 -0.29791 -0.29127 -0.29098 -0.28727 -0.28269 -0.27170 -0.27051 -0.26698 -0.26259 -0.25936 -0.25124 -0.25030 -0.15523 0.05919 0.08617 0.09408 0.09547 0.10314 0.10556 0.10899 0.11313 0.11737 0.12333 0.12846 0.13562 0.13698 0.14764 0.14970 0.15212 0.15359 0.16506 0.16703 0.17150 0.17909 0.18102 0.18226 0.18829 0.19116 0.19189 0.19366 0.19748 0.20098 0.20224 0.20506 0.21070 0.21325 0.21879 0.21939 0.22162 0.22990 0.23449 0.24096 0.24280 0.24844 0.25764 0.26708 0.27235 0.27665 0.27985 0.29449 0.30018 0.30628 0.31540 0.32139 0.32625 0.33022 0.33182 0.33913 0.34646 0.35305 0.36390 0.37425 0.38226 0.38814 0.39190 0.39994 0.41324 0.41702 0.42734 0.43313 0.44810 0.46593 0.47258 0.47692 0.48716 0.49282 0.49715 0.50653 0.51582 0.52803 0.53737 0.54957 0.56302 0.58876 0.64206 0.67186 0.69030 0.70423 0.72512 0.74817 0.79587 0.83151 0.84106 0.86211 0.88895 0.90289 0.92665 0.95092 0.95884 0.96259 0.97769 0.98418 0.99388 1.00861 1.02044 1.03415 1.05034 1.06527 1.06816 1.08761 1.08861 1.09293 1.10561 1.11497 1.11854 1.12164 1.13400 1.14719 1.15725 1.16566 1.17794 1.18805 1.19500 1.20095 1.21727 1.23872 1.26178 1.26278 1.32490 1.34682 1.38473 1.38828 1.43190 1.46562 1.52114 1.67378 22.46864 22.49811 22.56623 22.59582 22.60969 22.61441 22.62881 22.66814 22.67172 22.67645 22.68308 22.69274 22.69927 22.70808 31.57037 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.315138 -0.042725 -0.444875 -0.411549 -0.390955 -0.393043 0.018357 -0.384185 -0.460762 -0.444689 -0.389093 -0.373198 -0.723945 -0.353549 -0.698250 0.196188 0.219875 0.176250 0.176403 0.210756 0.191347 0.196547 0.195737 0.189300 0.172667 0.186521 0.197438 0.196855 0.207379 0.236377 0.197806 0.194953 0.186146 0.227763 0.200387 0.190632 0.217185 0.206142 0.214200 0.195152 0.193182 0.208338 0.215770 0.210304 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 N C C C C C C C C C C C C C C -0.078761 0.153463 -0.048750 -0.024390 -0.003060 -0.008006 0.191025 -0.000227 -0.056528 -0.051930 0.024816 0.017821 -0.086419 0.034785 -0.063838 0.00000 5.16586608e-02 -3.31315067e-01 -1.64977182e-01 1.74290421e+02 -1.17712267e+00 1.60000825e+02 4.02155846e-01 1.46755485e+00 1.36543493e+02 -22.2230 -7.0073 -0.0006 -0.0005 0.0002 5.5330 13.5972 17.4642 41.4281 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 -17.2806 16.4938 41.3520 56.2097 61.3936 86.6678 107.7085 116.1159 143.7418 175.3619 196.0839 212.9695 225.9654 235.8749 257.7903 288.3903 309.3580 322.1079 347.9514 410.9865 435.7575 438.3789 448.6309 481.3286 512.5078 596.7867 653.1457 728.9574 765.0054 774.6642 776.3827 795.6619 823.0924 841.3460 872.9843 889.1112 891.9986 909.4264 915.7259 921.6010 946.5142 978.5714 1004.1056 1031.8074 1033.7874 1041.5919 1049.2394 1051.8583 1070.9150 1080.4723 1089.6895 1104.1808 1111.7638 1118.0005 1145.6595 1164.8629 1165.8143 1187.0991 1206.4651 1221.2826 1239.6348 1247.6616 1252.9387 1254.8294 1267.4563 1270.4218 1284.9872 1288.4831 1300.8745 1305.9381 1325.7926 1328.4464 1332.7764 1336.5453 1337.6172 1342.3094 1348.7139 1352.3269 1357.0472 1375.7652 1385.9098 1388.0691 1443.9187 1455.6423 1458.9711 1460.4895 1461.9356 1464.7217 1466.5556 1472.2908 1473.2223 1473.7701 1476.5952 1482.8284 1483.7385 1489.2445 1496.7863 2877.2957 2941.1982 2944.6908 2947.7768 2951.0458 2956.1751 2961.5419 2962.0259 2963.6300 2965.2779 2966.4530 2970.2566 2971.4224 2973.0309 2987.9114 3006.5629 3011.7774 3022.0927 3024.0764 3027.6949 3028.5162 3032.3453 3035.3748 3044.1541 3064.8637 3067.4437 3070.5050 3071.0602 3419.7280 2.7741 3.5901 2.2712 1.6827 2.5999 2.9538 3.0434 2.4126 1.7880 2.4419 2.3330 1.7987 1.2086 1.3004 2.6383 3.0169 1.9479 2.3333 2.7599 3.0696 2.8016 1.9330 2.6267 2.2836 2.1790 1.8858 1.5387 1.0823 1.2856 1.7622 1.5077 1.9121 1.5428 2.0116 1.8050 1.5397 1.7774 2.0163 1.9584 1.2896 1.8597 1.7818 2.3934 1.7347 1.6973 1.7829 1.1961 2.2914 1.3950 2.4616 2.0825 2.1381 2.3833 2.0132 2.4915 2.3030 2.8458 1.5491 1.4906 1.2692 1.2599 1.2647 1.3016 1.3047 1.2652 1.1957 1.2123 1.1087 1.3063 1.2295 1.3761 1.3772 1.4236 1.4660 1.4923 1.4690 1.6106 1.5097 1.4301 1.3531 1.2247 1.2165 1.1963 1.0886 1.0894 1.0889 1.0786 1.0706 1.0799 1.0719 1.0606 1.0889 1.0428 1.0661 1.0625 1.0911 1.0699 1.0713 1.0822 1.0739 1.0655 1.0590 1.0597 1.0703 1.0636 1.0625 1.0643 1.0589 1.0397 1.0365 1.0583 1.0976 1.1008 1.0868 1.0963 1.0969 1.0990 1.1011 1.1008 1.1001 1.0991 1.0990 1.1006 1.0993 1.0995 1.0732 0.0005 0.0006 0.0023 0.0031 0.0058 0.0131 0.0208 0.0192 0.0218 0.0442 0.0529 0.0481 0.0364 0.0426 0.1033 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