Gaussian 09 GINC-KIMIK2033 CBGUSER 000210755 EM64L-G09RevD.01 20-Nov-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 184.15249999999997 0 1 AuxInfo=1/0/N:14,15,6,9,7,8,4,5,12,13,10,11,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/rA:41NNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s7s8;s1;s1;s2s10;s2s11;s6;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13868.inp" -scrdir="/scratch/" chk=000210755.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 000210755 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 3 10 11 12 13 15 4 5 6 7 16 17 8 18 19 14 20 21 9 22 23 9 24 25 26 27 12 28 29 13 30 31 32 33 34 35 36 37 38 39 40 41 1.5121 1.5 1.5004 1.5008 1.5009 1.4938 1.5591 1.5538 1.5568 1.5328 1.1066 1.1044 1.5321 1.1069 1.1095 1.5258 1.1086 1.1079 1.5342 1.1064 1.1075 1.534 1.1075 1.1062 1.1055 1.1067 1.543 1.1112 1.1121 1.5422 1.1127 1.1131 1.1102 1.1115 1.1116 1.1102 1.0958 1.0992 1.0941 1.0997 1.1017 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 10 12 12 13 1 1 1 4 4 5 3 3 3 7 7 16 3 3 3 8 8 18 3 3 3 14 14 20 4 4 4 9 9 22 5 5 5 9 9 24 7 7 7 8 8 26 1 1 1 12 12 28 1 1 1 13 13 30 2 2 2 10 10 32 2 2 2 11 11 34 6 6 6 36 36 37 2 2 2 39 39 40 1 1 1 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 10 11 11 13 15 15 4 5 6 5 6 6 7 16 17 16 17 17 8 18 19 18 19 19 14 20 21 20 21 21 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 114.0109 114.211 108.0029 109.5632 110.3359 110.3328 111.8175 107.5853 108.8149 109.5227 108.9536 110.1331 112.848 109.2577 110.0122 109.0659 109.6466 105.759 112.55 109.1971 109.8197 110.269 109.2527 105.5122 114.2376 108.2901 109.5261 109.4566 109.3877 105.5802 111.5696 109.583 109.9442 109.8982 109.7581 105.9317 111.4063 109.9455 109.5704 109.8903 109.9657 105.915 110.9373 110.0306 109.7979 110.0724 109.7998 106.088 109.0193 109.2552 112.6672 108.9976 109.4739 107.3601 109.0302 112.7026 109.0528 109.547 109.2375 107.2098 109.4564 108.0973 112.9086 109.2791 109.5332 107.4871 109.3423 112.922 108.1159 109.5817 109.3075 107.4955 111.5908 111.1785 111.2684 106.7935 107.8034 108.0012 115.0803 108.9119 108.9165 108.3535 108.3548 106.9235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 3 3 3 11 11 11 3 3 3 10 10 10 13 13 13 15 15 15 12 12 12 15 15 15 12 12 12 13 13 13 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 1 1 1 28 28 28 29 29 29 1 1 1 30 30 30 31 31 31 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 3 3 3 3 3 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 4 5 6 4 5 6 12 28 29 12 28 29 13 30 31 13 30 31 10 32 33 10 32 33 11 34 35 11 34 35 39 40 41 39 40 41 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 14 20 21 14 20 21 14 20 21 9 22 23 9 22 23 9 22 23 9 24 25 9 24 25 9 24 25 36 37 38 36 37 38 36 37 38 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 2 32 33 2 32 33 2 32 33 2 34 35 2 34 35 2 34 35 63.649 -176.0536 -56.7495 -61.1899 59.1075 178.4117 169.397 50.3753 -68.8602 -62.5188 178.4595 59.224 -169.3462 68.7868 -50.1466 62.6841 -59.1829 -178.1163 -59.0529 -177.9891 63.2404 179.2804 60.3441 -58.4263 59.1382 -63.144 178.0546 -179.1933 58.5246 -60.2768 60.5993 -61.2604 -177.5357 -60.6104 177.5298 61.2546 171.9106 50.3982 -65.2866 52.752 -68.7604 175.5548 -67.772 170.7157 55.0308 -175.0701 62.1256 -53.1207 -53.3327 -176.137 68.6166 66.4708 -56.3335 -171.5799 -57.3582 -179.6029 65.7294 -179.509 58.2464 -56.4214 60.3432 -61.9015 -176.5692 -54.7341 -176.6775 67.2811 66.8867 -55.0566 -171.098 -177.7407 60.316 -55.7254 56.0475 -66.0263 177.959 178.2483 56.1746 -59.8402 -66.2225 171.7038 55.6891 -68.1834 50.9312 171.3593 53.4212 172.5359 -67.0361 168.6541 -72.2313 48.1967 55.4061 177.4534 -66.1408 177.1674 -60.7853 55.6204 -66.7164 55.3309 171.7367 -56.0634 -178.0863 65.4825 66.0422 -55.9807 -172.4119 -177.7458 60.2313 -56.1999 60.9992 179.2013 -63.2904 -179.8186 -61.6165 55.8918 -62.6602 55.5419 173.0502 -61.2314 63.0309 -179.4058 62.5268 -173.2109 -55.6476 179.6841 -56.0536 61.5096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 10153 NPrTT= 49848 LenC2= 9567 LenP2D= 31595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.59D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00399 0.00435 0.00451 0.00489 0.00497 0.00610 0.00715 0.00725 0.00768 0.01226 0.01788 0.02042 0.02186 0.02416 0.03517 0.03790 0.03880 0.04011 0.04207 0.04443 0.04670 0.04707 0.04734 0.04810 0.04984 0.05265 0.05410 0.05444 0.05526 0.05595 0.05626 0.05682 0.06059 0.06124 0.06197 0.06334 0.06831 0.07205 0.07489 0.07790 0.08057 0.08110 0.08194 0.08346 0.08416 0.08615 0.08701 0.08781 0.08849 0.08873 0.08963 0.09201 0.09276 0.09930 0.12022 0.12097 0.12585 0.12665 0.13756 0.14441 0.15481 0.15890 0.15932 0.15999 0.16001 0.16124 0.16229 0.16546 0.16813 0.17372 0.21343 0.21442 0.22418 0.24131 0.25778 0.26226 0.26938 0.27607 0.27956 0.28053 0.28419 0.28611 0.28909 0.29796 0.30252 0.30961 0.31240 0.32232 0.32313 0.32344 0.32387 0.32427 0.32489 0.32546 0.32581 0.32585 0.32768 0.32817 0.32866 0.32895 0.32909 0.32931 0.32977 0.33005 0.33034 0.33106 0.33253 0.33449 0.33497 0.33502 0.33792 0.34138 0.34288 0.35112 0.35433 0.37595 RFO step: Lambda=-7.09476227D-07. 1 2 3 0.00140205 0.00000150 0.00000000 0.00000099 0.00000008 0.00000008 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 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 2.86934 2.80973 2.80626 2.79545 2.79722 2.78523 2.96515 2.94993 2.96088 2.92855 2.09732 2.09339 2.92571 2.09012 2.09188 2.91672 2.08748 2.09366 2.92310 2.09409 2.09373 2.92487 2.09351 2.09350 2.09299 2.09802 2.90810 2.08325 2.11152 2.91171 2.11403 2.08165 2.09213 2.11921 2.11851 2.09221 2.08849 2.08512 2.09015 2.11712 2.08869 2.08869 2.00841 2.04927 1.89608 1.91825 1.96693 1.96568 1.95052 1.91188 1.89044 1.88688 1.91077 1.91325 1.98625 1.89118 1.91432 1.89374 1.91085 1.86332 1.97809 1.90990 1.91014 1.94059 1.85810 1.86270 2.01306 1.89355 1.90393 1.90203 1.91087 1.83165 1.94881 1.91011 1.91895 1.91841 1.91093 1.85427 1.93561 1.93481 1.90335 1.91570 1.91841 1.85422 1.94491 1.92481 1.90268 1.92695 1.89906 1.86328 1.93017 1.91671 1.95706 1.88990 1.88325 1.88484 1.92739 1.96165 1.92077 1.88460 1.87913 1.88783 1.92664 1.89771 1.94663 1.90967 1.89676 1.88577 1.93505 1.94453 1.89714 1.89361 1.90626 1.88635 1.94816 1.93405 1.93093 1.87280 1.87610 1.89955 1.97932 1.91427 1.91494 1.88371 1.88386 1.88517 1.07179 -3.12068 -1.03454 -1.19367 0.89705 2.98319 2.91090 0.82615 -1.26946 -1.03411 -3.11887 1.06871 -2.94243 1.23504 -0.87017 1.02392 -1.08179 3.09618 -0.99949 -3.09446 1.11105 3.07568 0.98071 -1.09697 0.99608 -1.11480 3.09163 -3.07838 1.09393 -0.98284 1.09523 -1.01199 -3.08007 -1.08716 3.08880 1.02072 3.03337 0.92525 -1.10268 0.92801 -1.18011 3.07515 -1.15538 3.01969 0.99176 -3.08508 1.02133 -1.01412 -0.95578 -3.13255 1.11518 1.12604 -1.05073 -3.08619 -0.91449 -3.05310 1.24395 -3.04533 1.09924 -0.88689 1.17079 -0.96783 -2.95395 -0.94166 -3.06971 1.18301 1.16503 -0.96303 -2.99349 -3.09070 1.06443 -0.96602 0.99578 -1.13693 3.11073 -3.12732 1.02316 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2.96547 2.94989 2.96078 2.92848 2.09736 2.09349 2.92581 2.09024 2.09193 2.91658 2.08742 2.09384 2.92326 2.09412 2.09388 2.92494 2.09356 2.09353 2.09299 2.09817 2.90774 2.08319 2.11154 2.91149 2.11405 2.08167 2.09204 2.11927 2.11861 2.09214 2.08868 2.08526 2.09043 2.11733 2.08872 2.08870 2.00846 2.04969 1.89697 1.91794 1.96667 1.96537 1.95103 1.91130 1.88954 1.88708 1.91109 1.91372 1.98638 1.89093 1.91439 1.89375 1.91069 1.86352 1.97838 1.91005 1.90970 1.94051 1.85808 1.86277 2.01293 1.89331 1.90397 1.90226 1.91080 1.83185 1.94885 1.90988 1.91892 1.91858 1.91098 1.85427 1.93571 1.93482 1.90317 1.91567 1.91853 1.85418 1.94467 1.92483 1.90285 1.92699 1.89903 1.86333 1.93010 1.91656 1.95681 1.89020 1.88305 1.88524 1.92717 1.96154 1.92081 1.88478 1.87887 1.88821 1.92647 1.89774 1.94615 1.90960 1.89713 1.88610 1.93548 1.94408 1.89719 1.89342 1.90616 1.88661 1.94843 1.93400 1.93061 1.87275 1.87621 1.89961 1.97887 1.91414 1.91472 1.88406 1.88420 1.88532 1.07196 -3.12032 -1.03448 -1.19536 0.89555 2.98138 2.91006 0.82508 -1.27077 -1.03342 -3.11841 1.06893 -2.94240 1.23507 -0.87057 1.02257 -1.08314 3.09440 -1.00032 -3.09511 1.11025 3.07571 0.98092 -1.09691 0.99669 -1.11393 3.09241 -3.07860 1.09396 -0.98288 1.09496 -1.01230 -3.08036 -1.08655 3.08937 1.02132 3.03230 0.92426 -1.10380 0.92722 -1.18082 3.07430 -1.15704 3.01811 0.99004 -3.08450 1.02169 -1.01369 -0.95481 -3.13181 1.11600 1.12778 -1.04921 -3.08459 -0.91549 -3.05413 1.24279 -3.04658 1.09796 -0.88830 1.16883 -0.96982 -2.95608 -0.94162 -3.06976 1.18313 1.16484 -0.96330 -2.99359 -3.09072 1.06432 -0.96597 0.99541 -1.13734 3.11046 -3.12733 1.02311 -1.01228 -1.10494 3.04549 1.01011 -1.14380 0.94255 3.05094 0.99006 3.07641 -1.09839 2.98471 -1.21212 0.89627 0.93347 3.07990 -1.16275 3.05659 -1.08017 0.96037 -1.19585 0.95057 2.99111 -0.95737 -3.10255 1.14110 1.18649 -0.95869 -2.99822 -3.06335 1.07466 -0.96487 1.03350 3.12114 -1.10606 3.13432 -1.06123 0.99476 -1.11234 0.97530 3.03129 -1.01951 1.12078 -3.10987 1.13149 -3.01141 -0.95887 -3.11671 -0.97643 1.07611 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000034 0.006392 0.001402 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.240097e-06 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 3 10 11 12 13 15 4 5 6 7 16 17 8 18 19 14 20 21 9 22 23 9 24 25 26 27 12 28 29 13 30 31 32 33 34 35 36 37 38 39 40 41 1.5184 1.4868 1.485 1.4793 1.4802 1.4739 1.5691 1.561 1.5668 1.5497 1.1099 1.1078 1.5482 1.106 1.107 1.5435 1.1046 1.1079 1.5468 1.1081 1.108 1.5478 1.1078 1.1078 1.1076 1.1102 1.5389 1.1024 1.1174 1.5408 1.1187 1.1016 1.1071 1.1214 1.1211 1.1071 1.1052 1.1034 1.1061 1.1203 1.1053 1.1053 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 3 3 10 12 12 13 1 1 1 4 4 5 3 3 3 7 7 16 3 3 3 8 8 18 3 3 3 14 14 20 4 4 4 9 9 22 5 5 5 9 9 24 7 7 7 8 8 26 1 1 1 12 12 28 1 1 1 13 13 30 2 2 2 10 10 32 2 2 2 11 11 34 6 6 6 36 36 37 2 2 2 39 39 40 1 1 1 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 10 11 11 13 15 15 4 5 6 5 6 6 7 16 17 16 17 17 8 18 19 18 19 19 14 20 21 20 21 21 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 115.0732 117.4143 108.6374 109.9078 112.6969 112.6251 111.7568 109.5428 108.3145 108.1104 109.4791 109.6213 113.8036 108.3567 109.6826 108.5034 109.4835 106.7602 113.3364 109.4293 109.4428 111.1875 106.4611 106.7249 115.3401 108.4921 109.0874 108.9782 109.4846 104.9457 111.6583 109.4415 109.9478 109.9168 109.4881 106.2421 110.9023 110.8563 109.054 109.7616 109.9167 106.239 111.4349 110.2833 109.0153 110.406 108.8082 106.7584 110.5908 109.8194 112.1313 108.2834 107.9021 107.9936 110.4314 112.3942 110.0518 107.9799 107.6664 108.1648 110.3883 108.7306 111.5334 109.4161 108.6766 108.0465 110.8704 111.4134 108.6981 108.4959 109.2207 108.0797 111.6215 110.8129 110.6343 107.3038 107.4926 108.8364 113.4066 109.6797 109.718 107.9287 107.9372 108.0121 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 10 10 10 11 11 11 3 3 3 11 11 11 3 3 3 10 10 10 13 13 13 15 15 15 12 12 12 15 15 15 12 12 12 13 13 13 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 1 1 1 28 28 28 29 29 29 1 1 1 30 30 30 31 31 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 3 3 3 3 3 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 4 5 6 4 5 6 12 28 29 12 28 29 13 30 31 13 30 31 10 32 33 10 32 33 11 34 35 11 34 35 39 40 41 39 40 41 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 14 20 21 14 20 21 14 20 21 9 22 23 9 22 23 9 22 23 9 24 25 9 24 25 9 24 25 36 37 38 36 37 38 36 37 38 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 2 32 33 2 32 33 2 32 33 2 34 35 2 34 35 2 34 61.4089 -178.8018 -59.2748 -68.3924 51.397 170.924 166.7825 47.3349 -72.7347 -59.2502 -178.6979 61.2325 -168.5889 70.7625 -49.8569 58.6664 -61.9822 177.3983 -57.2665 -177.2995 63.6584 176.2236 56.1906 -62.8515 57.0714 -63.8731 177.1372 -176.3782 62.6773 -56.3124 62.7522 -57.9825 -176.4748 -62.2898 176.9755 58.4832 173.7991 53.0128 -63.1788 53.1709 -67.6155 176.1929 -66.1983 173.0154 56.8238 -176.7619 58.5181 -58.105 -54.7619 -179.4819 63.8949 64.5173 -60.2026 -176.8258 -52.3962 -174.93 71.2733 -174.4846 62.9816 -50.8152 67.0815 -55.4523 -169.2491 -53.953 -175.8815 67.7817 66.7511 -55.1774 -171.5141 -177.0839 60.9876 -55.3492 57.054 -65.1413 178.2315 -179.182 58.6227 -58.0045 -63.3099 174.4948 57.8676 -65.7569 53.7778 174.5898 56.5171 176.0519 -63.1362 170.7831 -69.6821 51.1298 53.4582 176.4444 -66.6509 175.1125 -61.9013 55.0033 -68.5416 54.4447 171.3493 -54.8401 -177.7562 65.391 67.9908 -54.9253 -171.7781 -175.508 61.5759 -55.2769 59.21 178.8295 -63.4038 179.5798 -60.8007 56.966 -63.7652 55.8543 173.621 -58.4566 64.1966 -178.2104 64.7952 -172.5516 -54.9586 -178.6316 -55.9784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 184.15249999999997 AuxInfo=1/0/N:14,15,6,9,7,8,4,5,12,13,10,11,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/rA:41NNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s7s8;s1;s1;s2s10;s2s11;s6;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.911638 0.000000 1.512123 4.371719 0.000000 2.543541 4.879802 1.559082 0.000000 2.473931 5.194142 1.553753 2.542428 0.000000 2.495673 5.210525 1.556753 2.535917 2.550049 0.000000 3.907679 6.399166 2.576017 1.532758 2.963636 3.108762 0.000000 3.859363 6.640130 2.566597 2.960766 1.532135 3.107150 2.527654 0.000000 4.351437 6.955001 3.005721 2.536147 2.533061 3.709011 1.534179 1.534046 0.000000 1.500045 2.485170 2.526380 3.084215 3.852130 2.953502 4.540469 5.085301 5.369003 0.000000 1.500448 2.482807 2.529579 3.063637 2.954481 3.871697 4.419983 4.347584 4.653601 2.427493 0.000000 2.477830 1.500810 3.853839 4.537912 4.930383 4.272278 6.026679 6.321628 6.736222 1.543021 2.885725 0.000000 2.477666 1.500868 3.855117 4.523932 4.257179 4.956869 5.935239 5.737256 6.174462 2.887485 1.542218 2.452250 0.000000 2.994896 5.452815 2.588791 3.930218 3.072868 1.525817 4.513263 3.780603 4.802453 3.503436 4.393278 4.406165 5.147088 0.000000 4.283558 1.493830 5.782043 6.370979 6.502635 6.524355 7.887490 7.993179 8.394652 3.817725 3.815821 2.458093 2.458096 6.550683 0.000000 2.715298 4.582739 2.189404 1.106641 2.845566 3.492680 2.163829 3.396894 2.828610 3.330160 2.644130 4.589981 4.115067 4.754931 6.054605 0.000000 2.841587 4.793552 2.197512 1.104436 3.505001 2.731299 2.169665 3.959959 3.489231 2.803423 3.500477 4.293343 4.782999 4.175732 6.265393 1.763043 0.000000 2.720342 5.313438 2.184157 3.502131 1.106939 2.748661 3.968633 2.178951 3.494413 4.106380 3.323574 4.963277 4.328981 2.668549 6.476616 3.853043 4.347224 0.000000 2.656718 4.946190 2.194101 2.852619 1.109479 3.510572 3.397236 2.167810 2.823423 4.103878 2.518141 5.012406 3.808892 4.034103 6.210716 2.709841 3.864659 1.764418 0.000000 3.448611 6.239903 2.176148 2.731622 2.782194 1.108575 2.705873 2.741342 3.232995 3.971510 4.689398 5.353416 5.909669 2.164231 7.590435 3.779016 3.016137 3.095266 3.822642 0.000000 2.782300 5.096620 2.191749 2.735519 3.509999 1.107871 3.451053 4.076992 4.404473 2.640009 4.190430 3.994355 5.161880 2.162819 6.391621 3.708881 2.463931 3.781433 4.355434 1.765235 0.000000 4.702443 6.910319 3.526510 2.170337 3.962152 4.100535 1.106430 3.486991 2.175627 5.169885 5.029521 6.640676 6.531072 5.558115 8.400910 2.462172 2.503991 5.011465 4.214886 3.702511 4.259700 0.000000 4.299534 6.909366 2.884867 2.175753 3.403267 2.818744 1.107478 2.827396 2.174616 4.777903 5.105835 6.307847 6.561691 4.203489 8.382444 3.080804 2.480509 4.232155 4.098420 2.121870 3.065969 1.767311 0.000000 4.241994 7.135453 2.864960 3.387629 2.175273 2.804522 2.823648 1.107545 2.176244 5.315824 5.030535 6.594774 6.362950 3.339854 8.477092 4.086539 4.207371 2.493665 3.085185 2.158797 3.781783 3.832795 2.673255 0.000000 4.638954 7.296084 3.518160 3.964797 2.169451 4.098039 3.487543 1.106191 2.176195 5.979625 4.928155 7.099786 6.228921 4.525936 8.577465 4.224403 5.007793 2.510689 2.469578 3.744016 5.119298 4.326994 3.832651 1.766979 0.000000 5.414065 8.051937 4.010028 3.492965 3.491072 4.465045 2.176624 2.177040 1.105499 6.385848 5.758672 7.788927 7.277383 5.512531 9.495897 3.831571 4.324209 4.332915 3.826118 3.766669 5.136255 2.519467 2.482920 2.489606 2.517267 0.000000 4.523419 6.843523 3.423841 2.833503 2.824523 4.459780 2.174562 2.174468 1.106723 5.606038 4.457633 6.866034 5.955032 5.527614 8.250569 2.677412 3.835031 3.831563 2.663605 4.173250 5.129719 2.483386 3.087519 3.089263 2.487871 1.767781 0.000000 2.141101 3.444196 2.705454 3.351108 4.119594 2.494757 4.617135 5.190410 5.545716 1.111211 3.399949 2.175321 3.893823 2.951540 4.624944 3.903800 2.929691 4.277899 4.630234 3.502943 1.904264 5.306429 4.590391 5.186449 6.149209 6.469957 5.983651 0.000000 2.184646 2.750424 2.900025 2.858472 4.302317 3.474104 4.327717 5.382651 5.348226 1.112101 2.704472 2.182162 3.303276 4.349588 4.125089 2.952375 2.315973 4.790188 4.450133 4.331317 3.006612 4.735786 4.652228 5.689309 6.326012 6.340878 5.502109 1.791372 0.000000 2.185886 2.747855 2.904079 2.836583 3.495187 4.306086 4.198094 4.669731 4.606282 2.705045 1.112682 3.300839 2.182836 5.116338 4.122757 2.119688 3.146568 4.117783 2.996585 5.018405 4.468857 4.578052 4.999646 5.416330 5.310430 5.688794 4.284971 3.723260 2.503944 0.000000 2.140236 3.446081 2.705376 3.311633 2.496834 4.143349 4.400251 3.833190 4.257443 3.399866 1.113061 3.895416 2.179109 4.582349 4.628304 2.832744 4.030099 2.843641 1.736882 4.807386 4.705916 5.057449 5.165112 4.654646 4.202606 5.332189 3.936305 4.252346 3.721746 1.791599 0.000000 3.440004 2.126041 4.683299 5.183791 5.900062 4.918714 6.657431 7.221171 7.532622 2.178208 3.873924 1.110177 3.407445 5.097118 2.684247 5.273771 4.722564 5.975316 6.031797 5.969997 4.413465 7.179109 6.861395 7.428799 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5.860258 2.955871 4.393569 2.920441 2.204719 4.853497 3.530784 4.804692 4.259330 4.554514 5.027855 5.287412 1.105179 6.935942 5.118573 4.850448 2.271692 3.900830 2.509657 3.106205 5.949898 4.631577 3.084751 4.066195 5.462047 5.489460 3.929534 5.167833 5.423777 4.472175 5.847173 4.532283 4.839065 6.232575 0.000000 2.600698 4.497042 2.852144 4.267300 3.529439 2.193173 5.196369 4.578322 5.564543 2.940880 3.878119 3.451396 4.285694 1.103396 5.485346 4.926394 4.402388 3.086800 4.319625 3.093633 2.592279 6.189764 5.050226 4.351994 5.296353 6.398552 6.132815 2.534988 3.986824 4.753959 4.194229 4.176000 2.875258 3.889399 5.352959 1.778855 0.000000 3.966533 6.155299 3.574234 4.747223 4.179357 2.192912 5.224209 4.674000 5.625686 4.202824 5.370110 4.975826 6.003097 1.106060 7.183952 5.664779 4.815939 3.838056 5.201386 2.537895 2.471487 6.227702 4.715008 4.040028 5.432246 6.211077 6.451498 3.450848 5.069388 6.114603 5.612460 5.505563 4.486632 5.666608 7.064101 1.783158 1.796920 0.000000 4.591989 2.177011 6.102110 6.951395 6.752541 6.671349 8.457044 8.289433 8.906509 4.231903 4.233051 2.798837 2.794545 6.332597 1.120330 6.775228 6.883571 6.490464 6.629074 7.754253 6.692538 9.079706 8.858595 8.677002 8.817989 9.996224 8.851979 4.893668 4.744861 4.756355 4.876909 3.105431 2.646848 2.638139 3.100118 6.731824 5.289115 7.012345 0.000000 4.912434 2.119245 6.380524 6.876913 7.322828 6.963332 8.425431 8.793652 9.134192 4.098949 4.603763 2.698322 3.409506 6.934673 1.105289 6.656552 6.564778 7.306584 7.190108 8.046965 6.728599 8.872209 8.829306 9.195608 9.465604 10.218697 9.064718 4.759587 4.231734 4.755073 5.496561 2.435129 3.120554 3.783134 3.670594 7.544458 5.963917 7.552879 1.799771 0.000000 4.913382 2.119727 6.391667 6.912567 7.007439 7.285944 8.430878 8.513839 8.885360 4.594471 4.107054 3.409456 2.702094 7.285554 1.105286 6.470841 6.855046 6.968458 6.635304 8.323224 7.291603 8.877984 9.012928 9.086707 9.017526 9.992413 8.631762 5.497865 4.729327 4.245803 4.758947 3.668500 3.788594 3.122754 2.439512 7.678783 6.355132 8.089309 1.799865 1.788529 0.000000 1.1605829 0.3294493 0.3086037 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= 200 200 201 201 201 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 10153 NPrTT= 49848 LenC2= 9552 LenP2D= 31493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.64D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 200 200 200 200 201 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -619.232643055465 -619.333629559483 -0.100986504018 -619.579104775262 -0.245475215779 -619.579689734750 -0.000584959488 -619.583090911949 -0.003401177199 -619.583151428065 -0.000060516116 -619.583165825414 -0.000014397349 -619.583281709530 -0.000115884116 -619.583282074645 -0.000000365115 -619.583282138504 -0.000000063859 -619.583282212348 -0.000000073844 -619.583282216058 -0.000000003710 -619.583282216169 -0.000000000112 -619.583282216155 0.000000000014 -619.583282216 14 6.163724952693e+02 -3.696639414221e+03 1.331546317335e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522836. IVT= 143468 IEndB= 143468 NGot= 939524096 MDV= 729183873 LenX= 729183873 LenY= 729142628 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04236397e-01 -1.70452481e-02 -5.12768471e-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 7 7 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 0.004325585 0.006354752 0.007777643 0.004515302 -0.011246436 -0.013326872 0.002309500 0.000836263 0.000094477 0.003369442 0.001069845 0.001057402 0.002245386 -0.002580828 -0.004022269 -0.004355539 0.001715794 0.002564772 -0.004311442 0.002559183 0.006796272 -0.004564681 -0.000123522 -0.006128925 -0.006747711 0.001499287 0.000704915 0.000284081 -0.007907104 -0.007856049 -0.000093053 -0.006802263 -0.009783939 -0.001108490 0.009855546 0.009688059 -0.000929491 0.008172800 0.010823012 0.003954155 -0.002444863 -0.003230364 -0.004799746 0.010740868 0.013189368 -0.001034237 0.001442194 -0.001378827 0.000848965 -0.001837423 0.001719269 0.001209754 0.000694592 0.000688595 -0.005759171 -0.001290131 0.001822157 0.002741474 -0.000920370 0.000168221 -0.002179953 0.001370379 0.000045612 -0.000334406 0.000792170 0.001104547 -0.000802570 0.000079403 -0.000150984 -0.000946479 -0.000106336 0.000549557 -0.000334872 0.000271589 -0.001246946 -0.001743089 0.000044785 0.000267257 0.002063239 0.001357457 -0.000636903 0.003981732 0.004161792 -0.002463281 0.001364969 0.002458005 0.000580180 0.002708449 0.000302786 0.002032550 0.007579472 -0.002158062 0.004435938 -0.000347503 0.001302733 -0.001078221 -0.000773839 -0.000752460 -0.004624505 -0.000184691 -0.004358405 -0.001156123 0.000019126 -0.001209979 0.001284843 -0.003615707 -0.000511860 -0.004716808 0.003381106 0.001155001 -0.000026777 -0.002335450 -0.007039940 0.002466804 -0.001251126 -0.007242245 -0.008107985 0.001123098 -0.001877732 0.001789163 0.000528411 0.002172737 -0.001714837 0.013326872 0.004232795 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -619.588034461794 -619.588137041156 -0.000102579362 -619.588136764065 0.000000277091 -619.588288009234 -0.000151245169 -619.588288500853 -0.000000491619 -619.588288472597 0.000000028256 -619.588288566626 -0.000000094029 -619.588288567637 -0.000000001011 -619.588288567817 -0.000000000181 -619.588288567828 -0.000000000011 -619.588288567817 0.000000000012 -619.588288568 11 6.161977804021e+02 -3.685399240340e+03 1.326015827099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522836. IVT= 143468 IEndB= 143468 NGot= 939524096 MDV= 729183873 LenX= 729183873 LenY= 729142628 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.979236 -13.974576 -9.925673 -9.907581 -9.907498 -9.905283 -9.904568 -9.903462 -9.885233 -9.884797 -9.884681 -9.881308 -9.880525 -9.879449 -9.868741 -0.845800 -0.809894 -0.739780 -0.688740 -0.678389 -0.660450 -0.647749 -0.624279 -0.571680 -0.564695 -0.547547 -0.537529 -0.515326 -0.485670 -0.457334 -0.443921 -0.412153 -0.404940 -0.402257 -0.398353 -0.393173 -0.386743 -0.377388 -0.368448 -0.356471 -0.349996 -0.340713 -0.336893 -0.329141 -0.324939 -0.317176 -0.313363 -0.301173 -0.297553 -0.292482 -0.291085 -0.285578 -0.279142 -0.270078 -0.260133 -0.252197 -0.246420 -0.155168 -0.148881 0.073755 0.077442 0.088080 0.094080 0.103400 0.108279 0.111321 0.114764 0.118369 0.121322 0.124495 0.130992 0.133885 0.147693 0.148733 0.154633 0.158783 0.163070 0.167725 0.169850 0.174942 0.176706 0.183349 0.184728 0.187972 0.189963 0.197246 0.200251 0.206087 0.209995 0.213913 0.219143 0.224498 0.226922 0.229499 0.242207 0.246302 0.246369 0.252861 0.255812 0.265522 0.270868 0.273328 0.286183 0.295146 0.313458 0.317462 0.325246 0.332261 0.339321 0.342878 0.362400 0.363351 0.369258 0.372212 0.378973 0.387893 0.392668 0.404307 0.411047 0.419614 0.438691 0.441551 0.447178 0.464201 0.480627 0.487536 0.490474 0.503682 0.520311 0.528949 0.536842 0.559940 0.575134 0.595649 0.607221 0.622421 0.632411 0.664090 0.719181 0.731075 0.746653 0.759524 0.830954 0.840525 0.870338 0.889451 0.893080 0.923989 0.929004 0.952519 0.959839 0.968431 0.980499 0.987937 1.002882 1.019710 1.033601 1.044165 1.051475 1.068068 1.079148 1.096162 1.099043 1.118929 1.124456 1.144724 1.154349 1.157646 1.165401 1.168807 1.181908 1.192374 1.215386 1.236207 1.242639 1.249909 1.270145 1.285228 1.297985 1.322059 1.386688 1.424116 1.443948 1.469003 1.544050 1.556044 1.646712 22.468203 22.533539 22.575174 22.595752 22.603394 22.620676 22.637736 22.665112 22.680449 22.694739 22.699051 22.703763 22.713638 31.540570 31.605470 22.049447 22.048896 15.961522 15.957620 15.957607 15.957116 15.957044 15.957633 15.958228 15.958642 15.957925 15.957124 15.956628 15.956911 15.957211 1.647811 1.748765 1.364784 1.391563 1.445912 1.391381 1.433047 1.511696 1.407738 1.495413 1.409809 1.378242 1.331336 1.306127 1.230363 1.016392 1.055100 1.116611 1.067409 1.052364 1.094520 1.160440 1.061708 1.040700 1.107112 1.193098 1.173041 1.161095 1.120225 1.123255 1.156174 1.202148 1.274821 1.155594 1.229251 1.225266 1.283059 1.269624 1.271572 1.445638 1.269610 1.362684 1.664859 1.701982 1.219749 1.101880 1.087155 1.112030 1.481854 1.138018 1.099543 1.095174 1.163131 1.109765 1.170350 1.075903 1.117885 1.376853 1.409480 1.129690 1.286273 1.170147 1.074526 1.212283 1.366965 1.203473 1.134749 1.435663 1.151651 1.257564 1.215637 1.286708 1.321299 1.399918 1.291540 1.222557 1.127658 1.361133 1.213861 1.413401 1.441324 1.448184 1.311030 1.270461 1.377144 1.620890 1.430816 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0.13422 0.59489 0.02818 -0.10340 -0.66845 0.29163 0.17383 0.17069 -0.21249 0.13786 0.38844 -0.24046 -0.64549 0.25979 -0.08420 0.04631 0.27930 -0.36552 -0.10279 0.06716 0.75933 -0.69856 -0.00327 0.69032 0.22058 -0.81886 0.00732 0.75315 0.06686 -0.12448 -0.42593 -0.03879 0.01148 0.08012 0.53034 0.07645 1.06370 0.84992 0.84963 0.51123 -0.49191 -0.48037 -0.11239 -0.86750 -0.96258 -0.45181 -0.49104 -0.33345 0.18117 0.17439 -0.14890 0.59112 -0.20312 -0.02229 0.24609 -0.38800 0.56981 -0.06018 0.17575 0.08967 0.03156 -0.06155 -0.06331 -0.02333 0.09614 -0.03468 -0.05829 -0.08645 0.02599 -0.09030 0.00856 0.04455 -0.03632 -0.00730 -0.00392 0.00057 -0.00321 -0.01278 0.03461 -0.00533 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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|41 H 1S|2S 1.15938 0.83085 0.81724 0.83919 0.89864 1.04602 1.06241 0.09893 0.19904 0.22426 1.15941 0.83090 0.83493 0.72909 0.89586 1.05056 1.06393 0.04555 0.21331 0.23065 1.17447 0.81395 0.72899 0.51710 0.76888 0.87386 0.87352 -0.13921 -0.05863 -0.08175 1.17429 0.81415 0.71953 0.66335 0.86608 0.89938 0.89257 0.08981 0.19933 0.16979 1.17428 0.81413 0.71925 0.67437 0.86331 0.91676 0.88265 0.09804 0.20603 0.16844 1.17429 0.81415 0.72117 0.66150 0.91387 0.85236 0.89165 0.21236 0.07905 0.15928 1.17430 0.81422 0.72085 0.63943 0.85871 0.91375 0.88159 0.08625 0.19374 0.12953 1.17429 0.81423 0.72058 0.63929 0.86337 0.89885 0.89218 0.10169 0.18010 0.13240 1.17431 0.81427 0.72340 0.62346 0.90600 0.88823 0.85638 0.16833 0.17054 0.06661 1.17430 0.81413 0.72922 0.64320 0.86122 0.93430 0.84580 0.05414 0.17295 0.13792 1.17430 0.81413 0.73001 0.63842 0.87951 0.83426 0.92614 0.08058 0.12535 0.15520 1.17434 0.81413 0.73097 0.63706 0.88219 0.82858 0.91756 0.08997 0.13190 0.19244 1.17434 0.81414 0.73121 0.63452 0.86206 0.92466 0.84078 0.06937 0.20046 0.14370 1.17424 0.81433 0.72244 0.69666 0.92632 0.88623 0.89313 0.24090 0.18437 0.18880 1.17430 0.81432 0.73532 0.68088 0.80282 0.93916 0.93303 0.09454 0.22282 0.21833 0.51467 0.28036 0.51661 0.27465 0.51439 0.26272 0.51686 0.29343 0.51766 0.26588 0.51682 0.28552 0.51450 0.29318 0.51587 0.27854 0.51586 0.27858 0.51483 0.29143 0.51528 0.28330 0.51361 0.29894 0.51861 0.27513 0.51167 0.29272 0.51095 0.30962 0.51891 0.27889 0.51552 0.28237 0.50892 0.31003 0.50902 0.30833 0.51556 0.28255 0.51258 0.27246 0.50903 0.24425 0.51121 0.28622 0.50881 0.30533 0.51318 0.26582 0.51320 0.26575 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 N N 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 -0.175959 -0.054182 0.528807 -0.488281 -0.517261 -0.479677 -0.412376 -0.416985 -0.391516 -0.367168 -0.357905 -0.399149 -0.395256 -0.727414 -0.615524 0.204969 0.208735 0.222891 0.189718 0.216456 0.197659 0.192320 0.205592 0.205562 0.193737 0.201412 0.187454 0.206259 0.195614 0.179428 0.202194 0.202113 0.181041 0.182643 0.201886 0.214965 0.246713 0.202570 0.185862 0.221001 0.221054 0.00000 -1.17197144e-01 1.83067946e-02 -3.59975891e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2979 0.0465 -0.0915 0.3151 -92.2266 -95.7728 -95.3284 -1.5022 -1.3452 -3.4962 2.2160 -1.3302 -0.8859 -1.5022 -1.3452 -3.4962 18.6580 5.8441 0.7761 -0.5967 -5.0419 -5.2496 0.7023 0.2781 -0.4368 -6.8759 -3822.3661 -919.5188 -615.1904 36.6818 33.2858 42.8323 -4.5050 51.9156 4.4789 -811.4145 -759.0170 -253.4974 -22.9141 4.0756 5.6132 0 -619.5882886 2.909E-9 5.831E-5 1.6475602,-0.9889488,-0.6586114,-1.1168193,-1.0001366,-2.5993436 C01 [X(C13H26N2)] -0.1171971 0.0183068 -0.0359976 @ 0.000019129 -0.000004899 -0.000018118 0.000038886 0.000069180 0.000000132 -0.000241320 0.000047976 0.000052602 0.000020301 0.000024989 0.000048286 0.000142541 -0.000060481 -0.000036976 0.000137902 -0.000056840 -0.000032611 0.000003983 -0.000019159 0.000036382 -0.000054865 0.000007266 -0.000011052 -0.000062070 0.000042347 -0.000008030 0.000097939 -0.000187020 0.000125707 0.000012071 0.000093857 -0.000162035 -0.000096211 -0.000069096 0.000110599 -0.000076105 0.000110061 0.000013216 0.000028082 0.000141714 -0.000003637 0.000133449 0.000061998 0.000064195 -0.000033286 -0.000002861 -0.000033093 -0.000020570 -0.000021480 0.000025106 -0.000010189 -0.000027785 -0.000015090 0.000002272 0.000044729 0.000032674 0.000021076 0.000015240 -0.000005819 0.000076013 -0.000017675 0.000071505 0.000043573 0.000005671 0.000000308 -0.000003273 -0.000047494 0.000019711 -0.000010286 0.000008855 0.000005175 0.000013914 0.000006254 0.000002360 0.000032441 -0.000020653 0.000008868 0.000026276 0.000044975 -0.000020504 -0.000021571 -0.000006454 -0.000039737 -0.000004635 0.000058254 -0.000013196 0.000011693 -0.000011900 0.000041032 -0.000005595 -0.000023127 -0.000023053 -0.000036993 0.000032263 -0.000027833 0.000021598 -0.000008429 -0.000103824 0.000001885 -0.000085664 -0.000025477 -0.000021244 -0.000023811 0.000023298 -0.000003959 0.000027262 -0.000051082 0.000014354 -0.000000388 -0.000007176 -0.000062520 -0.000052485 0.000060407 -0.000034083 -0.000082940 -0.000093545 -0.000045494 0.000002076 -0.000014680 -0.000055107 -0.000014324 0.000005007 184.15249999999997 AuxInfo=1/0/N:14,15,6,9,7,8,4,5,12,13,10,11,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/rA:41NNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s7s8;s1;s1;s2s10;s2s11;s6;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000210755 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H26N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.15249999999997 0 1 AuxInfo=1/0/N:14,15,6,9,7,8,4,5,12,13,10,11,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/rA:41NNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s7s8;s1;s1;s2s10;s2s11;s6;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30613.inp" -scrdir="/scratch/" chk=000210755-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 000210755 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000259 0.000089 0.074245 0.019924 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.488047e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1123.5973533705 202 464 202 59 59 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 41 41 41 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 0 184.15249999999997 AuxInfo=1/0/N:14,15,6,9,7,8,4,5,12,13,10,11,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/rA:41NNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s7s8;s1;s1;s2s10;s2s11;s6;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.919914 0.000000 1.518388 4.403006 0.000000 2.556125 4.965361 1.569092 0.000000 2.515571 5.247089 1.561038 2.534104 0.000000 2.501122 5.216962 1.566830 2.560595 2.556259 0.000000 3.946897 6.503771 2.612761 1.549720 2.978436 3.143914 0.000000 3.914671 6.722959 2.597804 2.980812 1.548221 3.112278 2.556988 0.000000 4.414771 7.082531 3.046764 2.561991 2.549996 3.726192 1.546840 1.547776 0.000000 1.486842 2.478445 2.535673 3.084217 3.882241 2.992193 4.559110 5.127846 5.408931 0.000000 1.485008 2.488016 2.566530 3.193086 2.983929 3.883688 4.573312 4.435623 4.814120 2.413957 0.000000 2.487637 1.479291 3.867986 4.558141 4.984292 4.275213 6.060658 6.381438 6.802896 1.538903 2.871525 0.000000 2.485324 1.480227 3.889231 4.630922 4.321637 4.945437 6.070937 5.840792 6.339448 2.862559 1.540810 2.422929 0.000000 2.980663 5.349029 2.628173 3.975957 3.175192 1.543464 4.605852 3.897621 4.910975 3.486109 4.331288 4.323760 5.037544 0.000000 4.309323 1.473880 5.818443 6.438743 6.581932 6.531699 7.976926 8.093378 8.524630 3.810733 3.817475 2.458289 2.458043 6.455324 0.000000 2.732840 4.709883 2.188768 1.109853 2.810548 3.512754 2.173730 3.397149 2.845158 3.337254 2.810160 4.638489 4.269693 4.791643 6.162348 0.000000 2.832740 4.859966 2.204564 1.107774 3.502878 2.767371 2.184945 3.984652 3.515237 2.784513 3.612991 4.283869 4.862349 4.199363 6.300109 1.779891 0.000000 2.741344 5.301797 2.192907 3.501943 1.106043 2.786335 4.003932 2.204114 3.519528 4.140184 3.243411 5.004261 4.293953 2.817386 6.504531 3.809461 4.357625 0.000000 2.738579 5.073082 2.193774 2.790506 1.106978 3.517728 3.335138 2.143286 2.768874 4.150383 2.613933 5.125397 3.980955 4.151740 6.378007 2.611089 3.814591 1.775787 0.000000 3.452031 6.261587 2.184750 2.798835 2.733653 1.104648 2.786539 2.687057 3.236409 4.026058 4.714121 5.365157 5.904170 2.170593 7.604520 3.827006 3.123919 3.064310 3.767048 0.000000 2.827551 5.177026 2.194938 2.709506 3.507429 1.107914 3.391492 4.036750 4.347084 2.742156 4.257301 4.066007 5.214520 2.179570 6.468279 3.706796 2.451361 3.832963 4.354264 1.754706 0.000000 4.732204 7.022942 3.557730 2.184677 3.967577 4.143573 1.108145 3.514572 2.188275 5.177056 5.194878 6.666820 6.678943 5.647236 8.489394 2.469830 2.521739 5.034050 4.130915 3.808370 4.209399 0.000000 4.335943 6.989839 2.928082 2.191067 3.436386 2.864655 1.107957 2.868171 2.182611 4.797956 5.236715 6.326186 6.666906 4.309641 8.446038 3.091731 2.493113 4.302914 4.061793 2.242087 2.988384 1.772671 0.000000 4.294817 7.198783 2.904721 3.421273 2.201271 2.817319 2.867632 1.107839 2.186874 5.367736 5.100055 6.644955 6.433973 3.471357 8.553901 4.101059 4.248813 2.551527 3.078577 2.099882 3.740841 3.880468 2.736610 0.000000 4.690436 7.370857 3.541665 3.977508 2.178105 4.102928 3.514337 1.107833 2.188864 6.017943 4.993177 7.162004 6.325882 4.652677 8.680216 4.210179 5.026615 2.519931 2.446467 3.683074 5.086726 4.350341 3.877550 1.772291 0.000000 5.475820 8.178546 4.051855 3.521989 3.514496 4.479696 2.192541 2.194934 1.107565 6.423847 5.920488 7.849550 7.443153 5.626550 9.624177 3.854905 4.353572 4.370714 3.781031 3.770653 5.062107 2.544281 2.490021 2.499998 2.544684 0.000000 4.586795 6.992884 3.455290 2.851475 2.823577 4.474254 2.178163 2.176287 1.110223 5.641855 4.635542 6.944931 6.152205 5.625778 8.405950 2.685707 3.854986 3.823075 2.584583 4.173529 5.085354 2.481719 3.090405 3.091935 2.480902 1.779999 0.000000 2.130139 3.417851 2.702620 3.300703 4.155958 2.537569 4.584693 5.222269 5.547268 1.102406 3.380339 2.155913 3.858332 2.967600 4.604915 3.862850 2.842920 4.357833 4.673311 3.558408 2.001938 5.255384 4.562307 5.234751 6.187440 6.466985 5.979736 0.000000 2.170478 2.738409 2.937116 2.889689 4.327798 3.578014 4.379301 5.440363 5.405744 1.117370 2.706503 2.161913 3.275527 4.388910 4.081669 2.963355 2.352934 4.814450 4.449280 4.474229 3.172536 4.772143 4.721083 5.774314 6.367400 6.403307 5.538035 1.795785 0.000000 2.173141 2.759817 2.963373 3.007630 3.500030 4.382183 4.389330 4.755705 4.774577 2.716698 1.118697 3.299288 2.165580 5.116092 4.099747 2.318564 3.327578 4.028805 2.983018 5.126284 4.599728 4.786789 5.181057 5.509291 5.354715 5.866674 4.448322 3.733642 2.528148 0.000000 2.130833 3.418924 2.766218 3.496872 2.556107 4.153561 4.630804 3.975208 4.506601 3.381433 1.101564 3.858317 2.148886 4.515834 4.599593 3.062076 4.184504 2.722725 1.922349 4.828298 4.761688 5.308783 5.360581 4.756728 4.317165 5.582982 4.222114 4.232132 3.730433 1.798132 0.000000 3.440588 2.113245 4.689099 5.182257 5.942612 4.927676 6.664601 7.266427 7.574216 2.174083 3.863461 1.107109 3.379601 5.021897 2.671797 5.299358 4.690968 6.019731 6.119406 5.995518 4.489935 7.174293 6.854829 7.470630 8.111367 8.590529 7.749695 2.488882 2.457394 4.097005 4.899482 0.000000 2.757317 2.159567 4.088516 5.087950 5.045874 4.254161 6.508485 6.462485 7.117051 2.175116 3.306141 1.121439 2.733590 3.899764 2.773505 5.291646 4.927790 4.825702 5.307836 5.355625 4.175195 7.246208 6.676560 6.617619 7.179561 8.139825 7.343856 2.459028 3.086857 4.009896 4.100513 1.803484 0.000000 2.758681 2.158600 4.113864 5.160569 4.355626 4.967891 6.522453 5.900938 6.652788 3.303362 2.174130 2.733661 1.121065 4.724273 2.769684 4.955231 5.469674 4.041360 4.144191 5.929847 5.362213 7.261538 7.022719 6.397656 6.297863 7.729329 6.556790 4.111540 3.993918 3.087321 2.441214 3.747308 2.565289 0.000000 3.436844 2.113672 4.718500 5.291305 4.959736 5.916704 6.679068 6.427674 6.838948 3.851779 2.173262 3.379103 1.107148 6.068454 2.671760 4.728286 5.583173 4.976721 4.397762 6.818060 6.217709 7.191742 7.392848 7.142102 6.797148 7.936077 6.481159 4.895720 4.066917 2.452144 2.483356 4.207424 3.748286 1.803592 0.000000 3.419257 5.860257 2.955871 4.393569 2.920441 2.204719 4.853496 3.530783 4.804691 4.259329 4.554514 5.027855 5.287411 1.105179 6.935941 5.118573 4.850448 2.271692 3.900829 2.509656 3.106204 5.949897 4.631576 3.084751 4.066195 5.462047 5.489459 3.929533 5.167833 5.423777 4.472174 5.847172 4.532282 4.839065 6.232575 0.000000 2.600699 4.497042 2.852144 4.267300 3.529440 2.193173 5.196369 4.578322 5.564543 2.940880 3.878120 3.451397 4.285694 1.103395 5.485346 4.926394 4.402389 3.086801 4.319625 3.093632 2.592279 6.189764 5.050226 4.351994 5.296353 6.398552 6.132815 2.534988 3.986824 4.753960 4.194229 4.176000 2.875258 3.889399 5.352960 1.778855 0.000000 3.966532 6.155299 3.574234 4.747223 4.179356 2.192912 5.224208 4.674000 5.625685 4.202824 5.370110 4.975825 6.003097 1.106060 7.183952 5.664779 4.815939 3.838056 5.201386 2.537895 2.471487 6.227702 4.715008 4.040028 5.432245 6.211077 6.451497 3.450848 5.069388 6.114602 5.612460 5.505563 4.486631 5.666608 7.064101 1.783158 1.796919 0.000000 4.591990 2.177011 6.102111 6.951395 6.752541 6.671349 8.457045 8.289433 8.906509 4.231903 4.233052 2.798837 2.794545 6.332598 1.120330 6.775228 6.883572 6.490464 6.629074 7.754254 6.692539 9.079706 8.858595 8.677002 8.817989 9.996225 8.851978 4.893668 4.744861 4.756356 4.876909 3.105431 2.646848 2.638140 3.100118 6.731824 5.289116 7.012345 0.000000 4.912434 2.119245 6.380524 6.876912 7.322828 6.963331 8.425430 8.793651 9.134191 4.098949 4.603763 2.698321 3.409506 6.934673 1.105289 6.656552 6.564777 7.306583 7.190107 8.046965 6.728599 8.872209 8.829306 9.195608 9.465603 10.218697 9.064718 4.759586 4.231734 4.755073 5.496561 2.435129 3.120554 3.783134 3.670594 7.544457 5.963917 7.552878 1.799770 0.000000 4.913383 2.119727 6.391667 6.912567 7.007440 7.285944 8.430878 8.513839 8.885360 4.594471 4.107054 3.409456 2.702094 7.285554 1.105286 6.470841 6.855046 6.968458 6.635303 8.323225 7.291604 8.877984 9.012928 9.086707 9.017526 9.992414 8.631762 5.497865 4.729327 4.245803 4.758947 3.668501 3.788595 3.122754 2.439512 7.678783 6.355133 8.089309 1.799865 1.788530 0.000000 C13H26N2 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 0 184.15249999999997 AuxInfo=1/0/N:14,15,6,9,7,8,4,5,12,13,10,11,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/rA:41NNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s7s8;s1;s1;s2s10;s2s11;s6;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1605829 0.3294493 0.3086037 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= 10153 NPrTT= 49848 LenC2= 9552 LenP2D= 31493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.64D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 41 MxSgA2= 41. 1 Closed 1 0 1 -619.244298558275 -619.342663699062 -0.098365140788 -619.583983435801 -0.241319736739 -619.584509590841 -0.000526155040 -619.588006424327 -0.003496833486 -619.588062642175 -0.000056217848 -619.588075539540 -0.000012897365 -619.588262255538 -0.000186715999 -619.588262714434 -0.000000458895 -619.588262762527 -0.000000048093 -619.588262873357 -0.000000110830 -619.588262876708 -0.000000003351 -619.588262876863 -0.000000000155 -619.588262876861 0.000000000002 -619.588262876888 -0.000000000027 -619.588262877 15 6.161979093393e+02 -3.685399415931e+03 1.326015890345e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523180. IVT= 143812 IEndB= 143812 NGot= 939524096 MDV= 729183529 LenX= 729183529 LenY= 729142284 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= 20503 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214391173. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 8.44D-15 1.00D-09 XBig12= 1.38D+02 1.86D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 8.44D-15 1.00D-09 XBig12= 8.16D+00 2.58D-01. 123 vectors produced by pass 2 Test12= 8.44D-15 1.00D-09 XBig12= 1.80D-02 9.81D-03. 123 vectors produced by pass 3 Test12= 8.44D-15 1.00D-09 XBig12= 4.83D-06 1.26D-04. 48 vectors produced by pass 4 Test12= 8.44D-15 1.00D-09 XBig12= 2.57D-10 1.02D-06. 3 vectors produced by pass 5 Test12= 8.44D-15 1.00D-09 XBig12= 8.43D-15 5.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 543 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.639 -1.403 139.452 -0.480 2.258 132.472 243.942 2.549 233.997 -2.452 5.536 227.539 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3073.900S 2017-11-20T17:56:38.000+01:00 -13.97924 -13.97457 -9.92567 -9.90758 -9.90751 -9.90529 -9.90457 -9.90346 -9.88522 -9.88479 -9.88468 -9.88131 -9.88051 -9.87945 -9.86874 -0.84580 -0.80989 -0.73978 -0.68874 -0.67839 -0.66044 -0.64775 -0.62428 -0.57168 -0.56470 -0.54755 -0.53753 -0.51533 -0.48567 -0.45734 -0.44392 -0.41215 -0.40494 -0.40226 -0.39835 -0.39316 -0.38674 -0.37739 -0.36845 -0.35647 -0.35000 -0.34071 -0.33690 -0.32914 -0.32494 -0.31718 -0.31336 -0.30117 -0.29755 -0.29248 -0.29109 -0.28558 -0.27914 -0.27008 -0.26013 -0.25220 -0.24642 -0.15517 -0.14888 0.07375 0.07745 0.08808 0.09408 0.10340 0.10828 0.11132 0.11476 0.11837 0.12133 0.12450 0.13099 0.13388 0.14770 0.14873 0.15463 0.15878 0.16308 0.16772 0.16985 0.17494 0.17671 0.18335 0.18473 0.18797 0.18996 0.19725 0.20025 0.20609 0.21000 0.21392 0.21914 0.22451 0.22692 0.22950 0.24222 0.24630 0.24638 0.25286 0.25582 0.26553 0.27087 0.27333 0.28619 0.29515 0.31347 0.31747 0.32524 0.33227 0.33932 0.34289 0.36240 0.36335 0.36926 0.37221 0.37897 0.38789 0.39267 0.40430 0.41105 0.41962 0.43870 0.44153 0.44718 0.46420 0.48062 0.48754 0.49048 0.50368 0.52033 0.52895 0.53686 0.55994 0.57514 0.59563 0.60723 0.62242 0.63244 0.66411 0.71920 0.73108 0.74665 0.75952 0.83093 0.84051 0.87035 0.88945 0.89308 0.92397 0.92902 0.95252 0.95984 0.96842 0.98050 0.98794 1.00288 1.01971 1.03361 1.04417 1.05148 1.06807 1.07915 1.09616 1.09905 1.11893 1.12446 1.14473 1.15435 1.15765 1.16540 1.16881 1.18191 1.19237 1.21538 1.23620 1.24262 1.24991 1.27014 1.28522 1.29797 1.32205 1.38669 1.42412 1.44395 1.46900 1.54405 1.55604 1.64671 22.46821 22.53354 22.57518 22.59575 22.60340 22.62068 22.63773 22.66511 22.68046 22.69474 22.69905 22.70376 22.71364 31.54057 31.60547 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 N N 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 -0.175959 -0.054130 0.528509 -0.487946 -0.516891 -0.479469 -0.412453 -0.417093 -0.391500 -0.367211 -0.358004 -0.399259 -0.395222 -0.727474 -0.615543 0.204921 0.208675 0.222771 0.189645 0.216458 0.197640 0.192319 0.205599 0.205552 0.193727 0.201410 0.187452 0.206278 0.195635 0.179447 0.202210 0.202135 0.181070 0.182663 0.201866 0.214956 0.246724 0.202570 0.185860 0.221005 0.221055 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 N C C C C C C C C C C C C C -0.175959 -0.054130 0.528509 -0.074350 -0.104474 -0.065370 -0.014535 -0.017814 -0.002638 0.034703 0.023653 -0.016055 -0.010693 -0.063224 0.012378 0.00000 1.16677347e-01 -1.79710856e-02 -3.78693045e-02 1.79639137e+02 -1.40348963e+00 1.39452405e+02 -4.80053614e-01 2.25826879e+00 1.32472315e+02 -16.6312 -12.8772 -7.4383 0.0002 0.0004 0.0005 29.8203 55.2876 83.1335 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.2240 55.1955 83.0186 111.9717 148.6799 162.1480 177.2851 210.1240 224.2096 243.3621 247.7146 275.7612 286.7809 330.0194 342.6968 347.2391 368.4460 394.1101 426.2152 452.7484 471.1040 485.7467 508.6590 528.7963 619.7807 675.4766 751.9552 759.5725 778.3320 810.6706 822.3108 849.3286 855.8498 904.3021 917.2809 925.5768 936.1988 960.4795 995.3983 1010.7299 1018.4711 1037.2438 1047.2452 1049.9028 1068.0368 1074.4560 1079.1292 1089.0038 1104.8223 1117.8545 1132.7446 1140.9003 1143.1659 1149.4861 1173.4241 1193.6055 1198.1856 1230.3661 1248.2701 1266.1727 1269.8962 1279.6398 1290.0050 1299.7102 1304.0146 1320.4860 1329.8666 1332.2080 1334.6862 1341.6494 1350.0520 1351.4934 1353.8563 1371.2219 1376.0766 1386.3457 1428.5544 1448.7367 1450.4106 1456.3976 1457.2476 1460.1319 1464.0893 1467.1588 1468.5123 1473.2474 1478.0058 1481.5492 1483.9624 1489.5634 1499.1781 2838.9548 2843.1019 2859.9436 2869.7701 2883.1017 2962.6279 2963.5264 2973.1795 2976.2339 2981.8188 2983.6276 2988.5957 3013.5309 3015.7573 3018.7203 3020.2255 3022.7809 3028.3628 3035.8749 3044.0251 3049.3276 3064.4887 3069.4104 3071.8063 3072.8281 3090.2770 2.7135 3.1853 1.9811 2.7992 1.6515 2.3167 2.0932 1.7519 1.6386 1.9310 2.7798 2.1050 1.8824 2.1941 2.3811 2.2468 2.0003 2.0415 2.6672 3.0086 2.3128 2.7046 2.9389 2.1832 2.2084 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