Gaussian 09 GINC-KIMIK2120 CBGUSER 000029827 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 182.15649999999994 0 1 AuxInfo=1/0/N:14,15,9,10,11,12,6,7,8,13,3,4,5,2,1/E:(3,4,5)(7,8,9)(11,12,13)/rA:40NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s1s12;s13;s1;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4670.inp" -scrdir="/scratch/" chk=000029827.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000029827 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 13 15 37 6 7 8 12 6 9 10 16 7 9 11 17 8 10 11 18 19 20 21 22 23 24 25 26 27 28 29 30 13 31 32 14 33 34 35 36 38 39 40 1.4629 1.4544 1.0198 1.5472 1.547 1.5471 1.531 1.5388 1.5377 1.5376 1.0958 1.5387 1.5376 1.5377 1.0961 1.5387 1.5377 1.5377 1.0957 1.0975 1.0951 1.0967 1.086 1.0976 1.0976 1.097 1.0969 1.0969 1.0969 1.0969 1.0969 1.5338 1.0991 1.0985 1.5281 1.0951 1.0948 1.0962 1.0964 1.0953 1.0941 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 15 6 6 6 7 7 8 6 6 6 9 9 10 7 7 7 9 9 11 8 8 8 10 10 11 2 2 2 3 3 19 2 2 2 4 4 21 2 2 2 5 5 23 3 3 3 4 4 25 3 3 3 5 5 27 4 4 4 5 5 29 2 2 2 13 13 31 1 1 1 12 12 14 13 13 13 34 34 35 1 1 1 38 38 39 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 15 37 37 7 8 12 8 12 12 9 10 16 10 16 16 9 11 17 11 17 17 10 11 18 11 18 18 3 19 20 19 20 20 4 21 22 21 22 22 5 23 24 23 24 24 4 25 26 25 26 26 5 27 28 27 28 28 5 29 30 29 30 30 13 31 32 31 32 32 12 14 33 14 33 33 34 35 36 35 36 36 38 39 40 39 40 40 110.7281 110.2903 109.4699 108.6287 108.63 110.3004 108.6239 110.3002 110.3062 109.22 109.2155 109.738 109.2462 109.7232 109.6811 109.2168 109.221 109.8672 109.246 109.6853 109.5877 109.2238 109.2116 109.6997 109.2492 109.7183 109.7215 110.4463 110.3577 111.8398 109.7512 107.3721 106.9643 110.4492 111.3318 114.2904 110.1792 101.0647 109.0604 110.4502 110.2196 110.2618 109.5782 109.5755 106.6799 110.0553 109.8952 110.024 109.8968 110.1587 106.7569 110.0523 109.9719 109.9613 109.9777 109.9541 106.8724 110.0481 109.9682 109.956 109.9541 109.9752 106.8886 113.3747 109.5708 109.213 109.5926 108.8675 105.9509 111.4676 108.7912 110.1995 110.1797 109.2429 106.8519 112.6114 111.9161 110.2636 108.5385 106.0591 107.1411 108.5131 112.8289 112.1675 106.4958 106.7894 109.6989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 15 15 15 37 37 37 13 13 13 37 37 37 7 7 7 8 8 8 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 16 16 16 6 6 6 10 10 10 16 16 16 6 6 6 9 9 9 16 16 16 9 9 9 11 11 11 17 17 17 7 7 7 11 11 11 17 17 17 7 7 7 9 9 9 17 17 17 10 10 10 11 11 11 18 18 18 8 8 8 11 11 11 18 18 18 8 8 8 10 10 10 18 18 18 2 2 2 31 31 31 32 32 32 1 1 1 12 12 12 33 33 33 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 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 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 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 14 33 12 14 33 38 39 40 38 39 40 3 19 20 3 19 20 3 19 20 4 21 22 4 21 22 4 21 22 5 23 24 5 23 24 5 23 24 13 31 32 13 31 32 13 31 32 2 19 20 2 19 20 2 19 20 4 25 26 4 25 26 4 25 26 5 27 28 5 27 28 5 27 28 2 21 22 2 21 22 2 21 22 3 25 26 3 25 26 3 25 26 5 29 30 5 29 30 5 29 30 2 23 24 2 23 24 2 23 24 3 27 28 3 27 28 3 27 28 4 29 30 4 29 30 4 29 30 1 14 33 1 14 33 1 14 33 34 35 36 34 35 36 34 35 36 177.8607 -60.4468 56.3916 -60.8159 60.8766 177.715 -167.9108 74.3241 -50.1773 70.2829 -47.4822 -171.9836 58.9925 -179.4723 -60.5261 -58.9956 62.5396 -178.5142 179.9944 -58.4704 60.4758 -58.9988 178.2596 54.1426 58.9932 -63.7484 172.1346 179.9992 57.2576 -66.8594 58.9859 -179.785 -62.2678 -59.0053 62.2238 179.7411 179.9923 -58.7785 58.7387 -58.8895 178.3338 62.6911 61.1095 -61.6672 -177.31 -178.8939 58.3295 -57.3133 -59.7024 178.4042 62.4813 59.7166 -62.1768 -178.0997 179.9799 58.0864 -57.8364 59.8372 -179.0043 -61.7313 -59.5629 61.5956 178.8686 -179.836 -58.6775 58.5955 -59.8446 61.4623 178.8847 59.5582 -179.1348 -61.7125 179.8572 -58.8359 58.5865 59.7132 -176.8745 -61.6365 -59.7069 63.7054 178.9434 -179.9383 -56.526 58.712 -59.8396 179.0028 61.6485 59.565 -61.5926 -178.9468 179.7004 58.5428 -58.8115 59.8398 -178.8877 -61.451 -59.5622 61.7103 179.147 -179.7574 -58.4849 58.9518 -59.6988 178.692 61.9613 59.7237 -61.8854 -178.6161 -179.9894 58.4015 -58.3292 59.8377 -61.4658 -178.8873 -59.5615 179.135 61.7134 -179.8832 58.8133 -58.6082 -59.8455 178.8736 61.4338 59.5613 -61.7196 -179.1594 179.881 58.6 -58.8397 -60.0798 179.0362 61.9435 62.6848 -58.1992 -175.2918 178.1465 57.2624 -59.8302 70.0181 -52.5845 -171.7398 -167.5079 69.8894 -49.2658 -48.9395 -171.5421 69.3026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 9870 NPrTT= 48595 LenC2= 9421 LenP2D= 31743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.21D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00329 0.00399 0.00486 0.00838 0.00926 0.00941 0.00959 0.01080 0.01088 0.01120 0.02149 0.02725 0.02766 0.03464 0.03890 0.03936 0.04115 0.04138 0.04255 0.04379 0.04619 0.04638 0.04647 0.04684 0.04707 0.04756 0.04850 0.04946 0.05041 0.05202 0.05227 0.05347 0.05459 0.05574 0.06024 0.06116 0.06310 0.06506 0.06843 0.07192 0.07214 0.07621 0.07708 0.07743 0.07744 0.07779 0.07826 0.07864 0.08029 0.08099 0.08701 0.08775 0.09034 0.09131 0.09384 0.09552 0.10184 0.12284 0.13038 0.14779 0.14934 0.15720 0.15857 0.15991 0.16011 0.16043 0.16165 0.17532 0.19719 0.23917 0.24818 0.24911 0.25068 0.25417 0.25698 0.26086 0.26324 0.26521 0.27345 0.28225 0.28547 0.28607 0.28867 0.29363 0.29964 0.32988 0.33836 0.33904 0.33948 0.33964 0.33987 0.34022 0.34026 0.34029 0.34031 0.34058 0.34081 0.34096 0.34115 0.34124 0.34140 0.34154 0.34194 0.34220 0.34248 0.34309 0.34328 0.34564 0.35201 0.37287 0.38030 0.44404 0.46028 RFO step: Lambda=-6.21515869D-08. 1 2 0.00069144 0.00000050 0.00000042 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 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 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 2.80791 2.78581 1.94553 2.94317 2.94916 2.95280 2.94459 2.93524 2.93518 2.93419 2.09532 2.93489 2.93523 2.93276 2.09507 2.93134 2.93462 2.93411 2.09518 2.09912 2.09311 2.09996 2.08865 2.09824 2.09840 2.09601 2.09493 2.09615 2.09553 2.09611 2.09620 2.93138 2.10384 2.09893 2.94299 2.09622 2.08890 2.09334 2.09078 2.08855 2.11010 2.09076 2.03756 1.94181 1.96367 1.89004 1.88862 1.95344 1.88387 1.96268 1.88268 1.90629 1.91759 1.90704 1.90932 1.91178 1.91177 1.90961 1.91423 1.90674 1.90782 1.91182 1.91360 1.90218 1.91183 1.90984 1.91203 1.91395 1.91393 1.93231 1.91708 1.91056 1.91917 1.90826 1.87554 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2.94906 2.95298 2.94444 2.93518 2.93517 2.93422 2.09532 2.93480 2.93525 2.93270 2.09508 2.93135 2.93458 2.93414 2.09518 2.09908 2.09313 2.10004 2.08865 2.09823 2.09839 2.09599 2.09492 2.09614 2.09552 2.09611 2.09617 2.93132 2.10387 2.09891 2.94308 2.09622 2.08887 2.09336 2.09073 2.08850 2.11010 2.09079 2.03755 1.94210 1.96374 1.89000 1.88848 1.95342 1.88383 1.96279 1.88278 1.90623 1.91770 1.90704 1.90930 1.91176 1.91176 1.90969 1.91418 1.90670 1.90782 1.91178 1.91362 1.90213 1.91186 1.90984 1.91205 1.91394 1.91395 1.93236 1.91694 1.91052 1.91926 1.90828 1.87557 1.93419 1.90638 1.89962 1.91272 1.93478 1.87499 1.94192 1.90948 1.91048 1.92040 1.91232 1.86773 1.91030 1.92022 1.91942 1.92150 1.91885 1.87334 1.90900 1.92036 1.92041 1.91940 1.92283 1.87165 1.90870 1.92461 1.91966 1.92128 1.91945 1.86994 2.08191 1.89419 1.88025 1.89204 1.85641 1.84533 1.93694 1.98628 1.85441 1.91078 1.89488 1.87685 1.94551 1.93099 1.93718 1.88697 1.87866 1.88217 1.90919 2.01698 1.90438 1.87963 1.87491 1.87366 3.01328 -1.10531 0.95660 -0.98317 1.18143 -3.03985 -3.06031 1.09874 -1.01386 0.94624 -1.17790 2.99269 1.02757 -3.13273 -1.07739 -1.01009 1.11279 -3.11506 -3.08227 -0.95938 1.09595 -1.02141 -3.13036 1.11057 1.01925 -1.08970 -3.13195 3.09402 0.98507 -1.05718 1.02360 -3.13400 -1.09252 -1.01806 1.10753 -3.13418 3.14008 -1.01752 1.02396 -0.77072 -2.94774 1.34511 1.36153 -0.81549 -2.80583 -2.84627 1.25989 -0.73045 -1.05368 3.10798 1.05261 1.04069 -1.08083 -3.13620 3.13858 1.01706 -1.03830 1.04875 -3.12091 -1.06099 -1.05078 1.06275 3.12267 3.13676 -1.03290 1.02702 -1.04588 1.06431 3.12284 1.04663 -3.12637 -1.06783 -3.14091 -1.03072 1.02781 1.04146 -3.13654 -1.06986 -1.05108 1.05410 3.12078 3.13429 -1.04371 1.02296 -1.04368 3.12676 1.06641 1.05277 -1.05998 -3.12033 -3.13338 1.03705 -1.02330 1.04253 -3.12564 -1.06709 -1.05115 1.06386 3.12241 3.13613 -1.03204 1.02651 -1.05047 3.11350 1.06458 1.04122 -1.07800 -3.12692 3.13994 1.02071 -1.02820 1.04389 -1.06689 -3.12630 -1.04768 3.12473 1.06532 3.13413 1.02336 -1.03606 -1.03521 3.13095 1.07454 1.05039 -1.06664 -3.12304 -3.13142 1.03474 -1.02167 -1.11596 2.96021 0.91595 1.06209 -1.14492 3.09401 3.03950 0.83248 -1.21177 0.93194 -1.16841 3.02596 3.11060 1.01025 -1.07856 -1.11702 3.06581 0.97700 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000010 0.005670 0.000691 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.238377e-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 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 13 15 37 6 7 8 12 6 9 10 16 7 9 11 17 8 10 11 18 19 20 21 22 23 24 25 26 27 28 29 30 13 31 32 14 33 34 35 36 38 39 40 1.4859 1.4742 1.0295 1.5575 1.5606 1.5626 1.5582 1.5533 1.5532 1.5527 1.1088 1.5531 1.5533 1.5519 1.1087 1.5512 1.5529 1.5527 1.1087 1.1108 1.1076 1.1112 1.1053 1.1103 1.1104 1.1092 1.1086 1.1092 1.1089 1.1092 1.1093 1.5512 1.1133 1.1107 1.5574 1.1093 1.1054 1.1078 1.1064 1.1052 1.1166 1.1064 -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 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 13 13 15 6 6 6 7 7 8 6 6 6 9 9 10 7 7 7 9 9 11 8 8 8 10 10 11 2 2 2 3 3 19 2 2 2 4 4 21 2 2 2 5 5 23 3 3 3 4 4 25 3 3 3 5 5 27 4 4 4 5 5 29 2 2 2 13 13 31 1 1 1 12 12 14 13 13 13 34 34 35 1 1 1 38 38 39 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 15 37 37 7 8 12 8 12 12 9 10 16 10 16 16 9 11 17 11 17 17 10 11 18 11 18 18 3 19 20 19 20 20 4 21 22 21 22 22 5 23 24 23 24 24 4 25 26 25 26 26 5 27 28 27 28 28 5 29 30 29 30 30 13 31 32 31 32 32 12 14 33 14 33 33 34 35 36 35 36 36 38 39 40 39 40 40 116.7437 111.2577 112.51 108.2912 108.2099 111.9237 107.9377 112.453 107.8697 109.2226 109.8698 109.2654 109.3959 109.5369 109.5362 109.4123 109.6773 109.248 109.3098 109.5389 109.6409 108.9871 109.5398 109.4257 109.5512 109.6613 109.6603 110.7135 109.8407 109.4668 109.9603 109.3352 107.4608 110.8161 109.2283 108.8418 109.5904 110.8504 107.4367 111.2608 109.4079 109.4632 110.0323 109.5681 107.011 109.453 110.0227 109.9745 110.0925 109.9417 107.3327 109.3786 110.029 110.0288 109.9732 110.1726 107.2362 109.3609 110.2746 109.9852 110.0801 109.9778 107.1392 119.2912 108.5305 107.7271 108.4037 106.3583 105.733 110.9657 113.8215 106.2537 109.4705 108.5673 107.5389 111.4763 110.6515 110.9867 108.1165 107.6262 107.8361 109.3862 115.5694 109.1149 107.6902 107.4207 107.3555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 15 15 15 37 37 37 13 13 13 37 37 37 7 7 7 8 8 8 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 16 16 16 6 6 6 10 10 10 16 16 16 6 6 6 9 9 9 16 16 16 9 9 9 11 11 11 17 17 17 7 7 7 11 11 11 17 17 17 7 7 7 9 9 9 17 17 17 10 10 10 11 11 11 18 18 18 8 8 8 11 11 11 18 18 18 8 8 8 10 10 10 18 18 18 2 2 2 31 31 31 32 32 32 1 1 1 12 12 12 33 33 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 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 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 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 12 14 33 12 14 33 38 39 40 38 39 40 3 19 20 3 19 20 3 19 20 4 21 22 4 21 22 4 21 22 5 23 24 5 23 24 5 23 24 13 31 32 13 31 32 13 31 32 2 19 20 2 19 20 2 19 20 4 25 26 4 25 26 4 25 26 5 27 28 5 27 28 5 27 28 2 21 22 2 21 22 2 21 22 3 25 26 3 25 26 3 25 26 5 29 30 5 29 30 5 29 30 2 23 24 2 23 24 2 23 24 3 27 28 3 27 28 3 27 28 4 29 30 4 29 30 4 29 30 1 14 33 1 14 33 1 14 33 34 35 36 34 35 36 34 35 172.7262 -63.2617 54.8927 -56.2754 67.7368 -174.1089 -175.2842 63.0158 -58.0355 54.302 -67.398 171.5507 58.8772 -179.4929 -61.7264 -57.8803 63.7496 -178.4839 -176.6062 -54.9762 62.7902 -58.5329 -179.3639 63.6132 58.4001 -62.4308 -179.4538 177.2662 56.4353 -60.5877 58.6444 -179.5665 -62.5989 -58.3413 63.4478 -179.5846 179.9126 -58.2983 58.6693 -44.1442 -168.8818 77.0776 78.0227 -46.7149 -160.7555 -163.0714 72.1911 -41.8496 -60.3667 178.0737 60.3151 59.6318 -61.9278 -179.6864 179.8291 58.2695 -59.4891 60.0871 -178.8162 -60.7926 -60.2025 60.8942 178.9178 179.7238 -59.1794 58.8441 -59.9276 60.9781 178.9203 59.9655 -179.1288 -61.1867 -179.9604 -59.0547 58.8874 59.6782 -179.7056 -61.2874 -60.2141 60.4021 178.8203 179.589 -59.7948 58.6234 -59.8011 179.1445 61.0986 60.3165 -60.7379 -178.7838 -179.5331 59.4125 -58.6335 59.7281 -179.0901 -61.1444 -60.2268 60.955 178.9007 179.6855 -59.1328 58.8129 -60.1772 178.3974 61.0048 59.6671 -61.7584 -179.151 179.9129 58.4874 -58.9052 59.8094 -61.1302 -179.1256 -60.0278 179.0326 61.0372 179.5735 58.6339 -59.3615 -59.3144 179.386 61.5626 60.1837 -61.1159 -178.9393 -179.417 59.2835 -58.5399 -63.9581 169.5843 52.459 60.8404 -65.6172 177.2575 174.137 47.6794 -69.4458 53.3351 -67.0216 173.2979 178.151 57.7944 -61.8861 -64.0783 175.565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.15649999999994 AuxInfo=1/0/N:14,15,9,10,11,12,6,7,8,13,3,4,5,2,1/E:(3,4,5)(7,8,9)(11,12,13)/rA:40NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s1s12;s13;s1;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.013990 0.000000 4.728913 2.534718 0.000000 4.077788 2.534634 2.520000 0.000000 5.390760 2.534666 2.519982 2.519965 0.000000 3.607406 1.547165 1.538756 2.949777 2.949713 0.000000 2.700792 1.547037 2.949715 1.538729 2.949732 2.513203 0.000000 4.437607 1.547090 2.949800 2.949581 1.538696 2.513266 2.513066 0.000000 4.521158 2.961489 1.537671 1.537644 2.946689 2.507993 2.507898 3.548391 0.000000 5.728104 2.961530 1.537632 2.946774 1.537716 2.507891 3.548474 2.508038 2.507483 0.000000 5.206352 2.961542 2.946825 1.537713 1.537692 3.548564 2.508020 2.507829 2.507524 2.507615 0.000000 2.476930 1.530977 3.888941 3.888855 3.888930 2.526104 2.525995 2.526130 4.361741 4.361805 4.361812 0.000000 1.462927 2.561214 4.443940 4.459344 5.095257 3.023112 3.045629 3.916073 4.723237 5.324901 5.337792 1.533826 0.000000 2.432183 3.896570 5.896827 5.917999 6.377228 4.412262 4.440440 5.034776 6.250006 6.684357 6.703040 2.510951 1.528118 0.000000 1.454388 4.339549 5.678134 5.181407 6.707284 4.606715 3.980153 5.825222 5.394693 6.866828 6.464276 3.770280 2.400313 2.846479 0.000000 5.397903 3.486430 1.095833 3.472535 3.472203 2.169692 3.941520 3.941366 2.168547 2.167976 3.937599 4.688219 5.054718 6.460910 6.156786 0.000000 4.399386 3.487640 3.472509 1.096138 3.471716 3.942520 2.171543 3.941624 2.168266 3.936927 2.167080 4.689869 5.080006 6.496162 5.358117 4.308423 0.000000 6.370315 3.485952 3.472385 3.472421 1.095722 3.941113 3.941193 2.169066 3.937637 2.168442 2.168462 4.687656 6.013756 7.198267 7.725873 4.308005 4.307281 0.000000 4.280066 2.186242 2.171105 3.954096 3.348757 1.097505 3.477961 2.772834 3.465523 2.758767 4.298697 2.761791 3.354754 4.508143 5.226044 2.490293 4.988201 4.160834 0.000000 3.138711 2.203118 2.138555 3.332326 3.944871 1.095148 2.777117 3.486944 2.724766 3.443781 4.284761 2.799180 2.693008 4.093379 3.858060 2.451009 4.145404 4.978994 1.762174 0.000000 2.889100 2.197846 3.962749 2.175952 3.372390 3.484518 1.096726 2.796783 3.467630 4.316275 2.777774 2.766749 3.381786 4.547717 4.224552 4.993797 2.488754 4.187065 4.343297 3.784643 0.000000 2.099010 2.226012 3.262750 2.046613 3.903012 2.760314 1.086049 3.491993 2.617452 4.223904 3.378884 2.880951 2.818124 4.233973 3.139789 4.071782 2.355956 4.941599 3.784956 2.579780 1.777709 0.000000 4.600181 2.184513 3.952078 3.343336 2.168933 3.477099 2.767958 1.097631 4.294524 3.464359 2.753692 2.762227 4.207873 5.151751 6.047856 4.985659 4.155623 2.489029 3.776797 4.346102 2.601630 3.807163 0.000000 5.017459 2.185042 3.344504 3.952239 2.168890 2.769148 3.477229 1.097620 4.295270 2.754532 3.464155 2.762551 4.196963 5.135075 6.352549 4.156339 4.986174 2.488522 2.575834 3.785585 3.799496 4.360363 1.761014 0.000000 5.573828 3.963396 2.171596 2.171592 3.337168 3.466512 3.466443 4.291813 1.096979 2.755477 2.755496 5.414888 5.820126 7.346954 6.392249 2.494756 2.493472 4.147615 4.309970 3.717863 4.313449 3.603889 5.010629 5.011318 0.000000 4.144303 3.353322 2.173185 2.174875 3.949538 2.758703 2.759925 4.296124 1.096910 3.466723 3.467843 4.523513 4.516279 6.024575 4.759996 2.496152 2.499114 4.982345 3.753945 2.518677 3.749643 2.411168 5.018959 5.019293 1.760800 0.000000 6.197460 3.349330 2.172458 3.947949 2.172605 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0.87914 0.89296 0.90882 0.07031 0.20872 0.26984 1.17432 0.81407 0.73068 0.53845 0.88384 0.81403 0.90811 0.02531 0.01811 0.18111 1.17422 0.81422 0.72485 0.68736 0.89983 0.91254 0.91329 0.16757 0.22008 0.24086 1.17422 0.81437 0.73413 0.67949 0.87508 0.90513 0.92672 0.14929 0.18771 0.22577 0.52468 0.27691 0.52489 0.27819 0.52461 0.27876 0.52060 0.27916 0.52258 0.26262 0.52223 0.28567 0.51417 0.19417 0.51997 0.27519 0.52015 0.27851 0.52034 0.28087 0.52007 0.28112 0.52051 0.28605 0.52031 0.27933 0.52098 0.28426 0.52058 0.28666 0.51810 0.27236 0.51824 0.27193 0.52551 0.23331 0.51719 0.25212 0.51468 0.28005 0.51494 0.26708 0.51279 0.24437 0.51890 0.25038 0.52190 0.27012 0.51711 0.25831 1.4537 0.2678 0.0666 1.4797 -91.5527 -95.0822 -92.5931 -1.0529 1.2515 -0.0391 1.5233 -2.0062 0.4829 -1.0529 1.2515 -0.0391 -8.4319 -0.5856 4.4722 -6.9474 -8.3299 2.8659 1.3280 -0.4923 -1.6223 -0.4872 -3127.2465 -869.2364 -586.7618 -25.4171 18.4580 -9.8510 -13.4837 12.6031 1.9693 -672.9468 -610.9114 -243.7782 2.0907 -0.5532 -5.7671 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:14,15,9,10,11,12,6,7,8,13,3,4,5,2,1/E:(3,4,5)(7,8,9)(11,12,13)/rA:40NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s1s12;s13;s1;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.195576 0.000000 4.904928 2.559215 0.000000 4.602095 2.563257 2.536151 0.000000 5.714260 2.570142 2.534292 2.533179 0.000000 3.625057 1.557460 1.553262 2.969845 2.978938 0.000000 3.209760 1.560628 2.970441 1.553079 2.971675 2.527236 0.000000 4.659612 1.562555 2.958975 2.963700 1.551199 2.527502 2.525710 0.000000 4.898275 3.000214 1.553229 1.553258 2.969856 2.532541 2.535392 3.573065 0.000000 5.953862 3.005062 1.552706 2.974286 1.552932 2.542234 3.584833 2.526918 2.534805 0.000000 5.708442 3.010610 2.973428 1.551950 1.552664 3.588677 2.538465 2.535365 2.532865 2.536960 0.000000 2.502714 1.558209 3.952468 3.960951 3.918369 2.581847 2.592509 2.522666 4.453510 4.413509 4.423712 0.000000 1.485883 2.683178 4.587833 4.808045 5.223846 3.084589 3.404020 3.963917 5.028269 5.424905 5.614514 1.551218 0.000000 2.549995 3.993974 6.015241 6.262204 6.416209 4.474289 4.800509 4.996426 6.560094 6.704372 6.929376 2.538138 1.557363 0.000000 1.474188 4.528636 5.839129 5.739088 7.020663 4.617441 4.496716 6.040117 5.796023 7.065730 6.984439 3.863661 2.520417 3.129528 0.000000 5.488332 3.516847 1.108797 3.501117 3.499609 2.185990 3.972255 3.961443 2.189479 2.189010 3.976874 4.759096 5.162320 6.553725 6.213523 0.000000 5.015392 3.520468 3.500994 1.108662 3.499351 3.969216 2.185502 3.967345 2.189431 3.979170 2.189599 4.769211 5.492611 6.936461 6.048317 4.348366 0.000000 6.695169 3.527318 3.500488 3.499394 1.108721 3.980928 3.972879 2.186199 3.975708 2.190769 2.190520 4.705779 6.107679 7.171354 8.039285 4.348753 4.348853 0.000000 4.141907 2.198622 2.196471 3.987100 3.387470 1.110805 3.501557 2.791560 3.503467 2.800020 4.350489 2.789124 3.239738 4.371621 5.053315 2.513635 5.029187 4.207315 0.000000 3.032432 2.191421 2.186027 3.348553 3.981291 1.107627 2.767522 3.496348 2.763458 3.502640 4.325404 2.844571 2.777752 4.239822 3.769293 2.510408 4.161491 5.027968 1.788595 0.000000 3.516523 2.193792 3.978184 2.191864 3.355169 3.496410 1.111249 2.768534 3.503211 4.327660 2.777442 2.804110 3.758658 4.939351 4.879614 5.024482 2.517616 4.170774 4.356013 3.784284 0.000000 2.492043 2.184336 3.372560 2.203547 3.982633 2.774295 1.105268 3.488336 2.797157 4.339640 3.509509 2.828812 3.106038 4.556459 3.602454 4.192133 2.526214 5.026278 3.783928 2.553917 1.786778 0.000000 4.885835 2.197148 3.975236 3.366152 2.195235 3.497416 2.780222 1.110338 4.331515 3.499277 2.791305 2.733176 4.271294 5.122579 6.340898 5.020065 4.187248 2.516461 3.799627 4.351614 2.559058 3.781446 0.000000 5.094614 2.197931 3.348927 3.974790 2.189311 2.777056 3.497592 1.110426 4.321537 2.767396 3.501834 2.737198 4.106858 4.923293 6.409427 4.166481 5.021672 2.512089 2.579247 3.794106 3.783725 4.344753 1.785304 0.000000 5.985697 4.013682 2.196015 2.196940 3.363242 3.502623 3.505250 4.324132 1.109159 2.782449 2.780095 5.513308 6.133712 7.661713 6.832879 2.523795 2.526360 4.187716 4.358989 3.774836 4.357170 3.809712 5.057316 5.044930 0.000000 4.488712 3.384959 2.194971 2.194574 3.980321 2.777608 2.783269 4.322566 1.108590 3.503216 3.501286 4.623391 4.859219 6.415528 5.156167 2.520609 2.518740 5.028641 3.786539 2.546059 3.797087 2.587398 5.054937 5.046217 1.786576 0.000000 6.310448 3.390336 2.195692 3.983910 2.195173 2.792333 4.332972 2.774586 3.504372 1.109233 3.505332 4.554514 5.542462 6.664791 7.392111 2.522635 5.031734 2.521157 2.590869 3.800555 5.049299 5.060360 3.784854 2.551204 3.794529 4.358084 0.000000 6.888665 4.018709 2.195446 3.372339 2.197492 3.509464 4.338281 3.498838 2.784750 1.108907 2.788542 5.481496 6.467566 7.787386 7.953012 2.521389 4.196052 2.528729 3.807241 4.352173 5.055873 5.069037 4.357954 3.779843 2.571592 3.794309 1.785783 0.000000 6.675163 4.023325 3.370924 2.198167 2.196299 4.341139 3.508849 3.504560 2.784356 2.787852 1.109216 5.490197 6.630786 7.985694 7.880946 4.192008 2.527727 2.526710 5.076579 5.049819 3.790351 4.368148 3.802378 4.354683 2.570406 3.794148 3.798376 2.579477 0.000000 5.909678 3.400175 3.984065 2.194482 2.195015 4.339146 2.788566 2.788761 3.502533 3.505436 1.109260 4.573019 5.859478 7.050674 7.259804 5.030563 2.521266 2.520375 5.076293 5.051833 2.565530 3.798026 2.584494 3.797964 3.791659 4.356197 4.358482 3.799023 1.784939 0.000000 2.745704 2.184059 4.736547 4.173687 4.256255 3.523145 2.719788 2.843411 4.996426 5.063723 4.544343 1.113305 2.176276 2.802908 4.168707 5.647012 4.823952 4.942856 3.842976 3.784557 2.470781 3.012924 2.602728 3.223259 6.025045 5.195266 5.303286 6.083357 5.651184 4.423357 0.000000 3.426714 2.171550 4.301828 4.708989 4.064623 2.943330 3.506164 2.575219 5.098580 4.507399 4.900479 1.110704 2.147197 2.619917 4.655870 5.029953 5.619032 4.673526 2.731174 3.398739 3.698048 3.877087 2.810452 2.325011 6.102254 5.387262 4.385904 5.611075 5.936726 5.059934 1.773050 0.000000 2.088298 2.884927 4.194731 4.961051 5.287061 2.687436 3.772439 4.184765 4.834200 5.165807 5.807204 2.175448 1.109270 2.167269 2.702774 4.556778 5.724192 6.203609 2.657683 2.212951 4.383138 3.442642 4.740288 4.194426 5.904710 4.601140 5.182475 6.182350 6.737098 6.242388 3.087042 2.524049 0.000000 2.792991 4.864551 6.679865 6.994485 7.354849 5.148198 5.550772 5.994351 7.174505 7.523379 7.806411 3.514308 2.215363 1.105399 2.809077 7.104448 7.603100 8.163637 5.051102 4.708561 5.749675 5.122032 6.174362 5.935898 8.275855 6.878659 7.490148 8.584028 8.837989 7.973834 3.800391 3.668726 2.549285 0.000000 2.883622 4.300717 6.589669 6.462436 6.637671 5.099704 4.934408 5.160076 7.001145 7.160449 7.046265 2.770237 2.206664 1.107750 3.598886 7.255498 7.054001 7.324798 5.103217 4.963836 4.821148 4.759431 5.045016 5.174228 8.099182 6.915148 7.187505 8.239813 8.139551 6.992577 2.577620 2.905349 3.096520 1.791797 0.000000 3.496506 4.228767 6.130616 6.690839 6.435684 4.592564 5.314168 4.986889 6.906877 6.656711 7.178800 2.808279 2.209915 1.106396 4.092987 6.612342 7.483662 7.086473 4.227352 4.527709 5.498491 5.236682 5.168138 4.668993 7.978103 6.877481 6.437181 7.759162 8.219172 7.339515 3.218184 2.428754 2.488919 1.785129 1.789418 0.000000 1.029532 3.464478 5.447584 4.684230 5.875692 4.247046 3.218014 4.783845 5.278549 6.358277 5.719398 2.702569 2.092143 2.847012 2.096491 6.161037 4.966509 6.799452 4.831166 3.816430 3.192870 2.581102 4.779159 5.324768 6.342272 4.948642 6.786949 7.278980 6.719462 5.729422 2.509194 3.677563 2.965596 3.181534 2.772413 3.860118 0.000000 2.115742 5.077051 6.241063 5.825830 7.448916 5.203901 4.706883 6.602913 5.926497 7.526880 7.187032 4.610718 3.450169 4.137339 1.105215 6.621226 5.933700 8.495499 5.801072 4.316074 5.035868 3.684320 6.856880 7.112137 6.894091 5.172429 7.984454 8.328794 8.019209 7.428639 4.785816 5.518824 3.681971 3.828665 4.448788 5.146257 2.414627 0.000000 2.200226 5.293115 6.787497 6.730474 7.845597 5.462214 5.396505 6.729774 6.847693 7.944415 7.897231 4.355680 2.907204 2.924573 1.116617 7.158130 7.061931 8.817106 5.750860 4.677275 5.660070 4.578815 6.950333 6.995983 7.902832 6.250072 8.181050 8.882909 8.841212 8.103855 4.563640 4.999343 3.173392 2.277362 3.312502 3.894189 2.589706 1.793975 0.000000 2.113176 4.634161 5.514906 5.847268 7.039957 4.347027 4.766500 6.163323 5.609385 6.842090 7.113672 4.145898 2.767777 3.494022 1.106384 5.702036 6.240931 8.082084 4.686664 3.369697 5.360193 3.890469 6.642126 6.442085 6.606764 4.901759 7.099614 7.694590 7.942404 7.545790 4.700806 4.830702 2.482091 3.118914 4.219146 4.261946 2.989999 1.782626 1.791078 0.000000 1.1590373 0.3807615 0.3534314 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= 199 199 199 199 199 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 9870 NPrTT= 48595 LenC2= 9368 LenP2D= 31356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.30D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 198 198 198 199 199 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -601.962267128480 -602.048422361504 -0.086155233024 -602.363633215651 -0.315210854147 -602.369759847009 -0.006126631358 -602.373074753427 -0.003314906418 -602.373110280461 -0.000035527034 -602.373121513442 -0.000011232981 -602.372889671756 0.000231841686 -602.372890209816 -0.000000538059 -602.372890221663 -0.000000011848 -602.372890316699 -0.000000095036 -602.372890317894 -0.000000001195 -602.372890318104 -0.000000000210 -602.372890318113 -0.000000000009 -602.372890318085 0.000000000028 -602.372890318 15 6.000298730988e+02 -3.679621467978e+03 1.336832607278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216680. IVT= 141430 IEndB= 141430 NGot= 2818572288 MDV= 2616415809 LenX= 2616415809 LenY= 2616375368 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.71945062e-01 1.05360256e-01 2.62193159e-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 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 0.004429200 -0.008844412 -0.016394519 0.004774243 -0.005378477 0.000350002 -0.001422534 0.002349319 0.003063760 -0.011033539 0.012815342 0.005071776 0.002117134 -0.001340202 -0.000462844 -0.005396229 -0.003093704 -0.001339676 -0.024674613 -0.015919111 -0.004567669 -0.001052359 -0.001953136 -0.001150737 -0.000596758 -0.002160311 -0.000418362 -0.002871354 0.000440109 -0.001453752 -0.005386929 -0.003087841 0.001074078 -0.001692608 -0.003690398 -0.003092124 0.007222460 0.017494593 0.012606781 0.006177872 0.017886314 -0.009092563 0.003431000 -0.018775572 0.008340616 -0.001271153 -0.001352731 -0.007858231 0.000826111 -0.006565466 0.004053516 -0.005632929 0.005100616 0.002805918 0.000604090 0.007805482 -0.003386226 0.007427784 -0.003764699 -0.000245064 0.002980598 0.001918598 0.006956956 0.016945924 0.006760716 -0.001409889 0.002598785 0.000987876 0.007601229 0.001089212 0.006919746 -0.004632223 -0.007147300 -0.003469127 -0.000897308 0.005939086 -0.004834786 -0.002717291 -0.000026330 0.006916909 -0.004189399 -0.007161368 -0.003255398 -0.000638660 -0.008508991 -0.002643631 -0.000261806 0.001516411 0.001312208 0.007726277 0.002168226 0.000603821 0.008254265 0.000835620 0.005884201 -0.004233581 -0.003549555 -0.006025148 -0.005557956 0.004852294 -0.003803032 -0.001688144 0.000994697 -0.000344767 0.007257447 0.000758411 0.007967553 -0.002030514 -0.003830303 0.001499855 0.009757580 0.000672270 -0.008857151 0.001406056 0.014350084 0.001794064 -0.003247486 -0.001456660 0.002701778 -0.005360233 0.024674613 0.006609647 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -602.397878127174 -602.397892036289 -0.000013909115 -602.397891910629 0.000000125661 -602.397892121564 -0.000000210935 -602.397892123382 -0.000000001818 -602.397892123898 -0.000000000516 -602.397892123901 -0.000000000003 -602.397892124 7 5.990271273532e+02 -3.630121717897e+03 1.312627136162e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216680. IVT= 141430 IEndB= 141430 NGot= 2818572288 MDV= 2616415809 LenX= 2616415809 LenY= 2616375368 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.970910 -9.918682 -9.906113 -9.891106 -9.884190 -9.883641 -9.881153 -9.879777 -9.875853 -9.874222 -9.873208 -9.873131 -9.872328 -9.871159 -9.863689 -0.811522 -0.772875 -0.704465 -0.677545 -0.675586 -0.666968 -0.602155 -0.587450 -0.583497 -0.580640 -0.523760 -0.506372 -0.504528 -0.485650 -0.447794 -0.413618 -0.409737 -0.386225 -0.384636 -0.383466 -0.383121 -0.375493 -0.357118 -0.356161 -0.345910 -0.341934 -0.336844 -0.328956 -0.327593 -0.323652 -0.314058 -0.300926 -0.295387 -0.286134 -0.269520 -0.268926 -0.266043 -0.262145 -0.259587 -0.227597 -0.224319 -0.223009 -0.156269 0.067637 0.079841 0.100776 0.105759 0.108865 0.116371 0.116644 0.122260 0.124016 0.126140 0.132296 0.138130 0.145146 0.150189 0.152361 0.158504 0.160984 0.166276 0.168254 0.177138 0.177516 0.183633 0.189470 0.199108 0.202130 0.203794 0.208865 0.212451 0.214120 0.218516 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22.732706 22.747177 31.516808 22.049373 15.960228 15.958692 15.959643 15.958855 15.958848 15.958887 15.956330 15.956409 15.957515 15.956639 15.957575 15.957514 15.956681 15.956441 1.721225 1.253672 1.393641 1.387870 1.388097 1.429947 1.393788 1.427903 1.414994 1.439921 1.319437 1.298277 1.338380 1.291593 0.954327 1.295763 1.090691 1.096757 1.077290 1.055121 1.003755 1.008732 1.041053 1.154877 1.176053 1.113660 1.049874 1.093693 1.101386 1.129620 1.127301 1.250763 1.283485 1.164064 1.307789 1.309552 1.256006 1.283228 1.323368 1.419172 1.330475 1.340238 1.717095 1.134674 1.063985 1.139965 1.097378 1.137912 1.065326 1.035036 1.098076 1.255155 1.112438 1.129130 1.165533 0.855321 1.291279 0.947201 1.227372 1.133237 1.307616 1.181092 1.244414 1.320187 1.263199 1.364852 1.237747 1.272793 1.171559 1.230622 1.209085 1.372338 1.330800 1.243400 1.286538 1.427462 1.564411 1.484175 1.551516 1.404326 1.461978 1.640821 1.420015 1.590422 1.481383 1.682251 1.384631 1.220485 1.408177 1.213177 1.434623 1.585921 1.716011 1.884500 1.536472 1.952601 1.734722 2.197887 1.932934 2.121515 2.069842 1.959993 1.842258 1.966987 2.303318 2.581236 2.375173 2.426929 2.095956 2.112289 2.137614 2.224036 2.175787 2.340317 2.292381 2.207060 2.175782 2.228829 2.168369 2.055483 1.846551 2.121260 1.575054 1.609029 1.606751 2.339298 2.210733 1.878823 2.362212 2.761087 2.619373 2.614997 2.912382 2.885527 3.024203 3.088650 3.050393 2.746596 2.966078 2.737686 3.034109 2.877218 3.079995 3.005266 2.940708 2.995116 2.975217 2.696417 2.669656 2.814305 2.856782 2.701502 2.703302 2.812410 2.763193 2.783778 2.733833 2.774745 2.743667 2.737848 2.745415 2.876065 2.823502 2.920016 2.888721 3.023971 3.152695 3.085632 3.330182 3.281058 57.421082 57.404502 57.406439 57.416690 57.417104 57.409922 57.387475 57.394683 57.399605 57.364016 57.387822 57.390760 57.392814 57.389342 80.072859 5.990271273532D+02 PT2018.800S Tue May 2 00:29:08 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 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 -0.283267 0.601739 -0.120486 -0.147335 -0.103889 -0.580381 -0.556143 -0.581818 -0.470848 -0.461473 -0.455936 -0.621861 -0.088041 -0.754818 -0.671900 0.198411 0.196922 0.196627 0.200241 0.214807 0.192097 0.291656 0.204833 0.201346 0.198789 0.198803 0.193441 0.200364 0.194759 0.192764 0.209545 0.209823 0.241180 0.230683 0.205270 0.217976 0.242846 0.230719 0.207978 0.224576 0.00000 -9.88364 -9.88115 -9.87978 -9.87585 -9.87422 -9.87321 -9.87313 -9.87233 -9.87116 -9.86369 -0.81152 -0.77288 -0.70446 -0.67755 -0.67559 -0.66697 -0.60215 -0.58745 -0.58350 -0.58064 -0.52376 -0.50637 -0.50453 -0.48565 -0.44779 -0.41362 -0.40974 -0.38623 -0.38464 -0.38347 -0.38312 -0.37549 -0.35712 -0.35616 -0.34591 -0.34193 -0.33684 -0.32896 -0.32759 -0.32365 -0.31406 -0.30093 -0.29539 -0.28613 -0.26952 -0.26893 -0.26604 -0.26214 -0.25959 -0.22760 -0.22432 -0.22301 -0.15627 0.06764 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -13.97091 -9.91868 -9.90611 -9.89111 -9.88419 -9.88364 -9.88115 -9.87978 -9.87585 -9.87422 -9.87321 -9.87313 -9.87233 -9.87116 -9.86369 -0.81152 -0.77288 -0.70446 -0.67755 -0.67559 -0.66697 -0.60215 -0.58745 -0.58350 -0.58064 -0.52376 -0.50637 -0.50453 -0.48565 -0.44779 -0.41362 -0.40974 -0.38623 -0.38464 -0.38347 -0.38312 -0.37549 -0.35712 -0.35616 -0.34591 -0.34193 -0.33684 -0.32896 -0.32759 -0.32365 -0.31406 -0.30093 -0.29539 -0.28613 -0.26952 -0.26893 -0.26604 -0.26214 -0.25959 -0.22760 -0.22432 -0.22301 -0.15627 0.06764 0.07984 0.10078 0.10576 0.10886 0.11637 0.11664 0.12226 0.12402 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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 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.15934 0.83105 0.83138 0.75093 1.12951 0.97868 0.93785 0.36817 0.20290 0.12812 1.17437 0.81397 0.72067 0.50572 0.85407 0.85663 0.85587 -0.07409 -0.12225 -0.11101 1.17433 0.81411 0.71847 0.59816 0.85272 0.85461 0.90084 0.02902 0.02730 0.14479 1.17433 0.81412 0.71899 0.59242 0.85585 0.88688 0.86615 0.02212 0.10514 0.06238 1.17433 0.81412 0.71881 0.59568 0.87536 0.87751 0.85647 0.08039 0.07963 0.02576 1.17429 0.81412 0.71822 0.68615 0.87957 0.90819 0.87105 0.13274 0.24058 0.13946 1.17429 0.81410 0.71883 0.67421 0.88530 0.88561 0.88847 0.13561 0.17466 0.20749 1.17431 0.81410 0.71949 0.66646 0.86449 0.87989 0.90783 0.07733 0.17987 0.25643 1.17431 0.81419 0.72083 0.64774 0.91329 0.87810 0.86135 0.21592 0.15330 0.07317 1.17431 0.81419 0.72106 0.64602 0.89212 0.89179 0.86877 0.17492 0.16178 0.10425 1.17431 0.81419 0.72100 0.64660 0.89275 0.86548 0.89456 0.17388 0.08062 0.18631 1.17432 0.81403 0.72046 0.69745 0.86569 0.89212 0.89388 0.06211 0.19809 0.22583 1.17440 0.81410 0.73012 0.56118 0.87062 0.78827 0.91270 0.01766 0.00453 0.17563 1.17427 0.81427 0.72408 0.69807 0.89375 0.89614 0.91057 0.18379 0.20447 0.22935 1.17429 0.81443 0.73343 0.67987 0.86963 0.89590 0.90950 0.16072 0.18662 0.20581 0.51908 0.29111 0.51911 0.29207 0.51907 0.29191 0.51520 0.29030 0.51546 0.26662 0.51538 0.30883 0.51083 0.23154 0.51504 0.28736 0.51527 0.29337 0.51525 0.29472 0.51495 0.29097 0.51514 0.29606 0.51519 0.29175 0.51520 0.29244 0.51511 0.29616 0.51244 0.29311 0.51309 0.29468 0.51957 0.26813 0.51185 0.26950 0.51014 0.28547 0.51009 0.27533 0.50575 0.24630 0.51291 0.26470 0.51236 0.29618 0.51287 0.26589 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 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 -0.317950 0.526036 -0.114352 -0.098389 -0.098051 -0.564374 -0.558583 -0.540206 -0.452204 -0.449217 -0.449700 -0.543979 -0.049221 -0.728751 -0.630189 0.189804 0.188818 0.189013 0.194503 0.217927 0.175789 0.257630 0.197603 0.191361 0.190035 0.194088 0.188809 0.193051 0.192361 0.188729 0.194454 0.192225 0.212293 0.218641 0.204382 0.214572 0.247953 0.222395 0.191461 0.221232 0.00000 4.43105910e-01 8.66099616e-02 7.48000926e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1263 0.2201 0.1901 1.1632 -91.3327 -95.0386 -93.0916 -1.1906 0.9787 -0.4808 1.8216 -1.8843 0.0627 -1.1906 0.9787 -0.4808 -9.2718 1.6869 3.5852 -4.7651 -9.9073 1.8486 -0.2801 0.3500 -1.8360 -1.4024 -3362.3088 -897.6853 -605.0465 -53.5995 43.8550 -34.1262 -30.5556 41.8072 -15.1524 -713.4143 -660.9383 -251.7110 -7.1371 10.2203 -11.1161 0 -602.3978921 8.861E-9 2.451E-5 1.354328,-1.4009254,0.0465975,-0.885205,0.7276399,-0.3574469 C01 [X(C14H25N1)] 0.4431059 0.08661 0.0748001 @ 0.000012332 0.000063197 0.000025134 0.000112651 -0.000010344 0.000058329 0.000023912 0.000035789 -0.000000917 0.000034956 0.000008634 -0.000008554 -0.000003337 0.000000460 0.000006821 -0.000042854 -0.000008543 -0.000051365 -0.000060490 -0.000006240 -0.000054739 -0.000045763 0.000027991 0.000006763 -0.000010691 -0.000008893 -0.000018681 -0.000011615 0.000016898 0.000005069 0.000010636 -0.000017596 0.000008494 -0.000016064 -0.000000544 -0.000032918 -0.000058041 -0.000048786 0.000029464 0.000053905 0.000019795 -0.000019570 0.000000130 -0.000023429 -0.000000555 -0.000001117 0.000025825 -0.000005295 -0.000004049 -0.000014673 -0.000025035 0.000003452 -0.000005002 0.000016596 0.000006924 0.000014030 0.000027296 0.000000931 0.000010548 -0.000005533 0.000009392 -0.000017186 0.000018353 0.000003856 -0.000005181 -0.000007686 0.000004995 -0.000020158 0.000015536 0.000003411 -0.000007055 0.000022030 0.000003259 0.000018750 -0.000020177 -0.000005586 0.000016865 -0.000021964 0.000003646 0.000015028 0.000017587 0.000005554 0.000019360 0.000007038 0.000002044 -0.000008518 -0.000007340 -0.000003567 -0.000016470 -0.000010581 -0.000001560 -0.000017828 0.000018822 -0.000000137 -0.000009719 0.000033950 0.000017968 0.000003899 0.000006118 -0.000014777 -0.000012112 0.000017767 -0.000001466 -0.000030470 0.000021762 -0.000006349 -0.000011925 0.000041206 0.000001148 -0.000028774 -0.000053046 -0.000005886 0.000012309 -0.000025779 -0.000013939 0.000007052 -0.000014793 -0.000007814 0.000013018 -0.000019607 182.15649999999994 AuxInfo=1/0/N:14,15,9,10,11,12,6,7,8,13,3,4,5,2,1/E:(3,4,5)(7,8,9)(11,12,13)/rA:40NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s1s12;s13;s1;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000029827 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H25N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.15649999999994 0 1 AuxInfo=1/0/N:14,15,9,10,11,12,6,7,8,13,3,4,5,2,1/E:(3,4,5)(7,8,9)(11,12,13)/rA:40NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s1s12;s13;s1;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9809.inp" -scrdir="/scratch/" chk=000029827-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 000029827 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000493 0.000124 0.100496 0.027421 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.521547e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1116.0695636726 200 460 200 58 58 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 40 40 40 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 0 182.15649999999994 AuxInfo=1/0/N:14,15,9,10,11,12,6,7,8,13,3,4,5,2,1/E:(3,4,5)(7,8,9)(11,12,13)/rA:40NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s1s12;s13;s1;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.195575 0.000000 4.904928 2.559215 0.000000 4.602094 2.563257 2.536151 0.000000 5.714260 2.570143 2.534292 2.533178 0.000000 3.625057 1.557460 1.553262 2.969844 2.978938 0.000000 3.209760 1.560629 2.970441 1.553078 2.971674 2.527236 0.000000 4.659611 1.562555 2.958975 2.963699 1.551200 2.527501 2.525710 0.000000 4.898275 3.000215 1.553228 1.553259 2.969856 2.532541 2.535392 3.573065 0.000000 5.953862 3.005063 1.552706 2.974286 1.552933 2.542234 3.584833 2.526919 2.534805 0.000000 5.708442 3.010611 2.973428 1.551950 1.552663 3.588676 2.538466 2.535365 2.532865 2.536960 0.000000 2.502713 1.558209 3.952468 3.960951 3.918369 2.581847 2.592509 2.522666 4.453510 4.413510 4.423713 0.000000 1.485883 2.683178 4.587834 4.808045 5.223846 3.084590 3.404021 3.963916 5.028270 5.424906 5.614514 1.551218 0.000000 2.549994 3.993973 6.015242 6.262204 6.416209 4.474290 4.800509 4.996425 6.560095 6.704372 6.929376 2.538138 1.557363 0.000000 1.474188 4.528635 5.839129 5.739088 7.020663 4.617441 4.496716 6.040116 5.796024 7.065730 6.984440 3.863660 2.520417 3.129528 0.000000 5.488331 3.516846 1.108797 3.501116 3.499610 2.185990 3.972255 3.961442 2.189479 2.189011 3.976875 4.759096 5.162320 6.553725 6.213523 0.000000 5.015392 3.520468 3.500994 1.108662 3.499351 3.969215 2.185501 3.967345 2.189431 3.979170 2.189599 4.769211 5.492611 6.936461 6.048317 4.348366 0.000000 6.695168 3.527318 3.500487 3.499394 1.108721 3.980927 3.972879 2.186199 3.975708 2.190769 2.190520 4.705779 6.107679 7.171354 8.039284 4.348753 4.348853 0.000000 4.141907 2.198622 2.196472 3.987099 3.387471 1.110805 3.501557 2.791560 3.503467 2.800020 4.350489 2.789124 3.239739 4.371621 5.053315 2.513634 5.029187 4.207314 0.000000 3.032432 2.191421 2.186027 3.348553 3.981291 1.107627 2.767523 3.496348 2.763458 3.502640 4.325404 2.844571 2.777753 4.239823 3.769293 2.510408 4.161491 5.027968 1.788595 0.000000 3.516523 2.193792 3.978184 2.191865 3.355169 3.496410 1.111250 2.768533 3.503211 4.327661 2.777443 2.804110 3.758658 4.939351 4.879613 5.024482 2.517617 4.170774 4.356013 3.784284 0.000000 2.492043 2.184335 3.372560 2.203547 3.982632 2.774294 1.105267 3.488335 2.797157 4.339640 3.509510 2.828811 3.106038 4.556459 3.602454 4.192132 2.526214 5.026277 3.783927 2.553917 1.786778 0.000000 4.885835 2.197148 3.975237 3.366152 2.195235 3.497416 2.780222 1.110339 4.331516 3.499277 2.791305 2.733176 4.271295 5.122579 6.340899 5.020065 4.187248 2.516461 3.799627 4.351615 2.559059 3.781447 0.000000 5.094614 2.197932 3.348928 3.974790 2.189311 2.777056 3.497593 1.110426 4.321538 2.767397 3.501834 2.737199 4.106858 4.923293 6.409427 4.166481 5.021672 2.512089 2.579248 3.794107 3.783725 4.344753 1.785304 0.000000 5.985697 4.013682 2.196015 2.196939 3.363241 3.502623 3.505250 4.324131 1.109158 2.782449 2.780095 5.513308 6.133712 7.661713 6.832879 2.523795 2.526360 4.187715 4.358988 3.774835 4.357170 3.809712 5.057316 5.044930 0.000000 4.488712 3.384959 2.194971 2.194574 3.980321 2.777608 2.783269 4.322565 1.108590 3.503217 3.501287 4.623391 4.859219 6.415528 5.156167 2.520609 2.518740 5.028640 3.786539 2.546060 3.797087 2.587397 5.054937 5.046218 1.786576 0.000000 6.310448 3.390337 2.195692 3.983911 2.195174 2.792333 4.332973 2.774586 3.504373 1.109233 3.505333 4.554515 5.542463 6.664792 7.392112 2.522635 5.031735 2.521157 2.590869 3.800555 5.049300 5.060360 3.784855 2.551205 3.794529 4.358085 0.000000 6.888664 4.018710 2.195446 3.372339 2.197492 3.509463 4.338281 3.498838 2.784751 1.108906 2.788542 5.481496 6.467567 7.787386 7.953012 2.521390 4.196052 2.528728 3.807241 4.352173 5.055873 5.069037 4.357954 3.779843 2.571592 3.794310 1.785783 0.000000 6.675163 4.023325 3.370923 2.198167 2.196298 4.341138 3.508849 3.504560 2.784356 2.787852 1.109216 5.490197 6.630786 7.985694 7.880946 4.192008 2.527727 2.526710 5.076578 5.049819 3.790351 4.368148 3.802378 4.354684 2.570405 3.794147 3.798376 2.579477 0.000000 5.909677 3.400175 3.984065 2.194482 2.195014 4.339145 2.788565 2.788762 3.502533 3.505436 1.109259 4.573019 5.859478 7.050674 7.259804 5.030563 2.521266 2.520374 5.076293 5.051833 2.565530 3.798025 2.584495 3.797964 3.791658 4.356197 4.358482 3.799022 1.784939 0.000000 2.745703 2.184058 4.736547 4.173687 4.256255 3.523145 2.719788 2.843411 4.996426 5.063724 4.544343 1.113304 2.176275 2.802908 4.168706 5.647012 4.823951 4.942856 3.842976 3.784557 2.470781 3.012923 2.602729 3.223259 6.025045 5.195266 5.303286 6.083357 5.651184 4.423358 0.000000 3.426714 2.171550 4.301829 4.708989 4.064623 2.943330 3.506164 2.575219 5.098581 4.507400 4.900479 1.110704 2.147197 2.619916 4.655870 5.029953 5.619032 4.673526 2.731175 3.398740 3.698047 3.877087 2.810452 2.325011 6.102254 5.387262 4.385905 5.611075 5.936726 5.059934 1.773050 0.000000 2.088297 2.884927 4.194731 4.961051 5.287061 2.687437 3.772439 4.184765 4.834201 5.165808 5.807205 2.175448 1.109270 2.167270 2.702774 4.556778 5.724192 6.203609 2.657683 2.212951 4.383138 3.442642 4.740289 4.194427 5.904710 4.601140 5.182475 6.182350 6.737098 6.242388 3.087041 2.524049 0.000000 2.792991 4.864550 6.679866 6.994485 7.354849 5.148199 5.550772 5.994351 7.174506 7.523380 7.806411 3.514307 2.215362 1.105399 2.809077 7.104448 7.603100 8.163637 5.051102 4.708562 5.749675 5.122032 6.174363 5.935898 8.275856 6.878659 7.490148 8.584028 8.837990 7.973834 3.800390 3.668726 2.549285 0.000000 2.883622 4.300717 6.589670 6.462436 6.637672 5.099704 4.934408 5.160075 7.001145 7.160450 7.046265 2.770237 2.206663 1.107750 3.598886 7.255498 7.054001 7.324798 5.103217 4.963837 4.821148 4.759431 5.045017 5.174228 8.099182 6.915148 7.187506 8.239813 8.139551 6.992577 2.577619 2.905349 3.096520 1.791797 0.000000 3.496505 4.228766 6.130616 6.690838 6.435684 4.592565 5.314168 4.986889 6.906877 6.656711 7.178800 2.808279 2.209914 1.106395 4.092986 6.612342 7.483662 7.086472 4.227352 4.527709 5.498491 5.236681 5.168138 4.668993 7.978102 6.877481 6.437181 7.759161 8.219172 7.339514 3.218184 2.428753 2.488918 1.785129 1.789418 0.000000 1.029533 3.464478 5.447584 4.684229 5.875691 4.247046 3.218014 4.783845 5.278550 6.358277 5.719399 2.702569 2.092143 2.847012 2.096491 6.161037 4.966509 6.799452 4.831166 3.816430 3.192870 2.581103 4.779159 5.324768 6.342272 4.948642 6.786950 7.278980 6.719462 5.729422 2.509193 3.677563 2.965596 3.181534 2.772413 3.860117 0.000000 2.115742 5.077051 6.241063 5.825829 7.448916 5.203901 4.706883 6.602912 5.926497 7.526880 7.187032 4.610717 3.450169 4.137339 1.105215 6.621225 5.933700 8.495498 5.801072 4.316074 5.035868 3.684320 6.856880 7.112138 6.894091 5.172429 7.984455 8.328793 8.019208 7.428639 4.785815 5.518824 3.681970 3.828665 4.448789 5.146257 2.414627 0.000000 2.200226 5.293114 6.787497 6.730473 7.845597 5.462214 5.396505 6.729773 6.847693 7.944415 7.897231 4.355679 2.907203 2.924572 1.116616 7.158130 7.061930 8.817105 5.750859 4.677275 5.660069 4.578815 6.950333 6.995983 7.902832 6.250072 8.181050 8.882908 8.841212 8.103854 4.563639 4.999343 3.173392 2.277362 3.312502 3.894188 2.589706 1.793975 0.000000 2.113177 4.634161 5.514907 5.847268 7.039958 4.347028 4.766500 6.163323 5.609386 6.842090 7.113673 4.145898 2.767777 3.494023 1.106384 5.702036 6.240931 8.082084 4.686665 3.369697 5.360193 3.890469 6.642127 6.442086 6.606764 4.901759 7.099615 7.694591 7.942404 7.545791 4.700806 4.830703 2.482091 3.118915 4.219147 4.261946 2.989999 1.782625 1.791078 0.000000 C14H25N 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 0 182.15649999999994 AuxInfo=1/0/N:14,15,9,10,11,12,6,7,8,13,3,4,5,2,1/E:(3,4,5)(7,8,9)(11,12,13)/rA:40NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s2;s1s12;s13;s1;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1590375 0.3807615 0.3534314 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= 9870 NPrTT= 48595 LenC2= 9368 LenP2D= 31356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.30D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 198 198 198 198 198 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -602.019971266718 -602.099075696586 -0.079104429868 -602.389573940292 -0.290498243706 -602.394491179304 -0.004917239011 -602.398012151754 -0.003520972450 -602.398049421997 -0.000037270243 -602.398064358544 -0.000014936547 -602.397811825742 0.000252532802 -602.397812410114 -0.000000584372 -602.397812411017 -0.000000000903 -602.397812507642 -0.000000096625 -602.397812508602 -0.000000000960 -602.397812508817 -0.000000000216 -602.397812508807 0.000000000010 -602.397812509 14 5.990275172796e+02 -3.630122085810e+03 1.312627192349e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216620. IVT= 141370 IEndB= 141370 NGot= 939524096 MDV= 737367677 LenX= 737367677 LenY= 737327236 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= 20100 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206086753. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 8.24D-15 1.00D-09 XBig12= 1.30D+02 1.96D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 8.24D-15 1.00D-09 XBig12= 7.20D+00 3.35D-01. 120 vectors produced by pass 2 Test12= 8.24D-15 1.00D-09 XBig12= 1.27D-02 1.16D-02. 120 vectors produced by pass 3 Test12= 8.24D-15 1.00D-09 XBig12= 1.95D-06 9.01D-05. 50 vectors produced by pass 4 Test12= 8.24D-15 1.00D-09 XBig12= 7.66D-11 5.98D-07. 3 vectors produced by pass 5 Test12= 8.24D-15 1.00D-09 XBig12= 5.26D-15 6.64D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 533 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.273 -0.534 141.546 0.783 -0.528 132.155 236.165 1.077 234.364 1.041 -1.793 232.659 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3017.300S Tue May 2 00:42:14 2017 -13.97091 -9.91869 -9.90611 -9.89109 -9.88419 -9.88364 -9.88115 -9.87977 -9.87585 -9.87423 -9.87320 -9.87313 -9.87232 -9.87115 -9.86369 -0.81152 -0.77287 -0.70447 -0.67754 -0.67559 -0.66697 -0.60215 -0.58745 -0.58350 -0.58064 -0.52376 -0.50637 -0.50453 -0.48565 -0.44779 -0.41362 -0.40974 -0.38623 -0.38463 -0.38346 -0.38312 -0.37549 -0.35712 -0.35616 -0.34591 -0.34194 -0.33684 -0.32896 -0.32759 -0.32366 -0.31406 -0.30092 -0.29539 -0.28613 -0.26952 -0.26892 -0.26605 -0.26215 -0.25959 -0.22760 -0.22432 -0.22301 -0.15627 0.06764 0.07985 0.10078 0.10575 0.10886 0.11637 0.11665 0.12225 0.12402 0.12614 0.13229 0.13813 0.14515 0.15019 0.15235 0.15851 0.16098 0.16628 0.16826 0.17713 0.17752 0.18364 0.18946 0.19911 0.20213 0.20380 0.20887 0.21246 0.21411 0.21852 0.22054 0.22383 0.23173 0.23857 0.24200 0.24830 0.25269 0.25962 0.27091 0.28107 0.28693 0.29011 0.29177 0.29900 0.30220 0.30566 0.31527 0.32033 0.33590 0.34378 0.35909 0.36405 0.36945 0.38194 0.39395 0.41533 0.41645 0.42251 0.42544 0.42978 0.43744 0.46768 0.47628 0.47972 0.48313 0.48893 0.50449 0.51687 0.52350 0.53435 0.54689 0.54990 0.55587 0.57300 0.58352 0.61797 0.62620 0.68195 0.69603 0.71639 0.73871 0.74266 0.75588 0.80610 0.82879 0.84521 0.85732 0.87020 0.87449 0.89894 0.93599 0.94894 0.96318 0.96706 1.01253 1.02743 1.03808 1.04392 1.05430 1.06198 1.06886 1.07516 1.08042 1.09150 1.10547 1.11631 1.14653 1.15626 1.16492 1.18540 1.19650 1.20573 1.21395 1.23479 1.25186 1.25430 1.27759 1.29186 1.31822 1.33317 1.39718 1.40032 1.45800 1.49940 1.50528 1.53393 1.57519 22.46119 22.54154 22.58314 22.61313 22.61511 22.62282 22.66263 22.69546 22.69626 22.70219 22.70543 22.72128 22.73270 22.74719 31.51681 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 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 -0.317860 0.526806 -0.114686 -0.097935 -0.098421 -0.564446 -0.559296 -0.540195 -0.452176 -0.448963 -0.449621 -0.543956 -0.049541 -0.728679 -0.630162 0.189876 0.188718 0.189043 0.194477 0.217848 0.175839 0.257699 0.197540 0.191367 0.190004 0.194093 0.188815 0.193021 0.192371 0.188721 0.194421 0.192246 0.212387 0.218658 0.204365 0.214576 0.247939 0.222384 0.191465 0.221256 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 -0.069921 0.526806 0.075190 0.090783 0.090622 -0.152121 -0.125758 -0.151288 -0.068078 -0.067127 -0.068529 -0.157289 0.162847 -0.091080 0.004943 0.00000 4.41839315e-01 -9.24663629e-02 -7.46764221e-02 1.67272937e+02 -5.33731067e-01 1.41545719e+02 7.83182169e-01 -5.27822235e-01 1.32155155e+02 -15.4863 -6.5030 -0.0005 0.0004 0.0004 19.7990 29.5370 76.8647 86.1228 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.9860 76.8361 85.9596 125.5113 191.7402 206.4015 220.0039 247.3609 273.4724 285.1547 297.8691 334.1117 350.8612 393.0965 395.7188 416.5571 423.8738 426.6041 442.5688 507.4941 599.0329 625.1690 640.2563 641.0035 705.2925 767.3242 789.0343 804.5379 825.3824 860.6629 870.1241 871.7364 873.4612 894.7811 936.3523 938.1990 950.8066 967.3411 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