Gaussian 09 GINC-KIMIK2024 CBGUSER 000242208 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.16319999999996 0 1 AuxInfo=1/0/N:14,15,10,11,7,8,12,9,13,6,16,4,5,3,2,1/E:(1,2)(3,4)(5,6)(12,13)/CRV:11.2,15.1/rA:44NN1CCCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s5;s6;s7;s8;s9;s12;s10;s11;s2s13;s3;s3;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-22720.inp" -scrdir="/scratch/" chk=000242208.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 000242208 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 4 5 16 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 14 31 32 15 33 34 13 35 36 16 37 38 39 40 41 42 43 44 1.5004 1.501 1.5007 1.1558 1.5391 1.1131 1.1104 1.5384 1.1129 1.1104 1.5384 1.1134 1.1103 1.5326 1.1087 1.1077 1.5336 1.1074 1.1084 1.5336 1.1071 1.1085 1.5338 1.1086 1.1072 1.5272 1.1078 1.1076 1.5272 1.1078 1.1076 1.5378 1.1085 1.1088 1.4534 1.1156 1.1156 1.0959 1.0956 1.0962 1.0958 1.0956 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 1 1 1 6 6 17 1 1 1 7 7 19 1 1 1 8 8 21 3 3 3 9 9 23 4 4 4 10 10 25 5 5 5 11 11 27 6 6 6 12 12 29 7 7 7 14 14 31 8 8 8 15 15 33 9 9 9 13 13 35 12 12 12 16 16 37 10 10 10 39 39 40 11 11 11 42 42 43 1 1 1 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 4 5 5 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 13 35 36 35 36 36 16 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 111.162 111.2605 111.1903 108.7934 108.777 113.0776 109.2384 110.483 106.3849 109.1037 108.6642 112.9535 109.1726 110.4703 106.3769 109.1832 108.5081 112.9766 109.1487 110.5007 106.4161 111.106 109.1461 109.9849 110.7153 110.4048 105.3217 111.2192 110.2053 109.3665 110.2379 110.4556 105.1858 111.2099 110.2362 109.3247 110.2283 110.4311 105.2433 111.1263 109.9925 109.9913 109.8281 110.0104 105.7545 111.5745 109.9459 110.0187 109.6117 109.6593 105.8705 111.5852 109.922 110.024 109.6039 109.6656 105.8796 112.2238 109.9105 109.9681 108.9335 109.8182 105.7785 111.9585 110.2251 109.7711 109.6361 109.4716 105.5783 111.6277 111.2165 111.5566 107.4623 107.3036 107.4459 111.6383 111.2109 111.5443 107.4629 107.3242 107.4324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A82 A83 2 2 16 16 13 13 3 3 -1 -2 179.9578 estimate D2E/DX2|estimate D2E/DX2 180.0075 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 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 6 17 18 6 17 18 7 19 20 7 19 20 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 13 35 36 13 35 36 13 35 36 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 16 37 38 16 37 38 16 37 38 -79.3285 161.7693 43.818 156.1626 37.2604 -80.6908 157.6702 38.7337 -79.0577 -77.7813 163.2822 45.4907 -77.3646 163.7727 46.0211 158.1426 39.2799 -78.4718 -176.5609 -54.1919 60.8888 -57.9483 64.4207 179.5014 58.7506 -178.8804 -63.7998 -176.7966 60.6352 -54.5302 -58.1773 179.2544 64.0891 58.4655 -64.1027 -179.2681 -176.7685 60.6605 -54.5676 -58.3055 179.1235 63.8955 58.3883 -64.1827 -179.4107 -179.5712 -57.732 58.3599 58.9735 -179.1872 -63.0954 -57.264 64.5752 -179.3329 -179.7949 58.3712 -57.8503 -57.2456 -179.0794 64.6991 58.5711 -63.2627 -179.4842 -179.7956 58.3897 -57.8319 -57.2201 -179.0348 64.7436 58.6466 -63.1681 -179.3897 -179.0015 -57.617 58.4426 59.0635 -179.552 -63.4924 -56.9437 64.4407 -179.4996 60.2844 -179.7028 -59.759 -177.6889 -57.6761 62.2677 -61.8674 58.1454 178.0892 60.333 -179.6501 -59.7355 -177.6687 -57.6518 62.2628 -61.8371 58.1798 178.0943 -67.8799 54.4424 170.3271 170.1771 -67.5006 48.384 54.7608 177.0831 -67.0322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 57036 LenC2= 10011 LenP2D= 31022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.93D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00213 0.00253 0.00264 0.00296 0.00313 0.00321 0.00331 0.00358 0.00392 0.00406 0.00477 0.00562 0.01649 0.03397 0.03447 0.03460 0.03479 0.03500 0.03503 0.03519 0.03851 0.04381 0.04622 0.04663 0.04744 0.04772 0.04779 0.04806 0.04819 0.04820 0.05044 0.05258 0.05352 0.05377 0.05482 0.05483 0.05557 0.05559 0.05689 0.07227 0.07895 0.08203 0.08282 0.08316 0.08362 0.08376 0.08406 0.08460 0.09316 0.09399 0.09549 0.11989 0.12032 0.12174 0.12197 0.12228 0.12238 0.12293 0.12847 0.12913 0.13091 0.15810 0.15988 0.15997 0.16000 0.16001 0.16008 0.16063 0.16343 0.18210 0.19230 0.21410 0.21485 0.21821 0.21897 0.21899 0.21908 0.21992 0.22437 0.22976 0.23458 0.23910 0.28179 0.28664 0.28757 0.28901 0.28963 0.29095 0.29168 0.29525 0.29684 0.30189 0.31893 0.32010 0.32120 0.32263 0.32279 0.32451 0.32469 0.32514 0.32640 0.32710 0.32742 0.32749 0.32763 0.32766 0.32799 0.32816 0.32830 0.32856 0.32862 0.32877 0.32896 0.32960 0.33357 0.33545 0.34103 0.34118 0.34140 0.34154 0.34171 0.34493 0.35692 0.37238 1.20096 RFO step: Lambda=-5.30806083D-08. 1 2 0.00136581 0.00000095 0.00000064 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 2.80784 2.81255 2.81054 2.25574 2.91758 2.09086 2.11836 2.91670 2.09099 2.11802 2.91704 2.09113 2.11899 2.91956 2.09279 2.09520 2.92145 2.09543 2.09276 2.92110 2.09597 2.09271 2.91703 2.09561 2.09840 2.91755 2.09683 2.09678 2.91769 2.09672 2.09679 2.94055 2.09308 2.09196 2.78672 2.09286 2.09165 2.09102 2.08932 2.09068 2.09113 2.08933 2.09062 1.97020 1.96909 1.96417 1.96830 1.88804 1.94792 1.89164 1.90844 1.85508 1.97310 1.89002 1.94303 1.89123 1.90927 1.85245 1.97924 1.88510 1.94399 1.88795 1.90878 1.85351 1.96475 1.89031 1.91567 1.92820 1.90464 1.85718 1.96629 1.91842 1.89397 1.90432 1.92280 1.85476 1.96233 1.92238 1.89287 1.90373 1.92311 1.85649 1.96151 1.91271 1.91269 1.90833 1.90830 1.85737 1.96831 1.90890 1.90749 1.91062 1.91151 1.85347 1.96931 1.90683 1.90862 1.91050 1.91128 1.85371 1.98096 1.91571 1.91542 1.87850 1.90481 1.86457 1.97064 1.91745 1.92442 1.89116 1.88955 1.86737 1.93670 1.94661 1.93712 1.88150 1.87736 1.88178 1.93721 1.94661 1.93687 1.88097 1.87748 1.88190 3.13228 3.13080 -1.36925 2.82201 0.78718 2.66288 0.57096 -1.46386 2.63292 0.53718 -1.49289 -1.39668 2.79077 0.76070 -1.36826 2.82283 0.79387 2.66077 0.56867 -1.46029 3.10544 -1.04055 0.98030 -1.08789 1.04929 3.07014 0.92730 3.06448 -1.19785 3.08463 0.95689 -1.06462 -1.10351 3.05193 1.03043 0.90878 -1.21897 3.04271 3.12175 0.99465 -1.03048 -1.07096 3.08512 1.05999 0.94054 -1.18656 3.07150 3.14037 -1.01725 1.01486 1.02467 -3.13295 -1.10085 -1.01142 1.11415 -3.13693 3.12631 0.99594 -1.02637 -1.02117 3.13164 1.10933 1.00871 -1.12167 3.13921 3.13272 1.00331 -1.01876 -1.01280 3.14098 1.11891 1.01900 -1.11041 -3.13248 3.13879 -1.04172 1.00242 1.01073 3.11341 -1.12564 -1.01638 1.08629 3.13043 1.03796 3.13600 -1.04852 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0.00005 0.00009 0.00004 0.00006 0.00010 0.00016 0.00017 0.00038 0.00029 0.00030 0.00051 0.00033 0.00034 0.00055 0.00018 0.00022 0.00018 0.00001 -0.00006 -0.00002 -0.00001 -0.00009 -0.00001 -0.00003 -0.00009 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00007 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00003 -0.00001 0.00008 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00015 -0.00016 -0.00018 0.00002 -0.00003 -0.00001 -0.00009 0.00008 0.00004 -0.00006 -0.00001 -0.00007 0.00000 0.00008 0.00007 0.00002 -0.00002 -0.00006 -0.00008 0.00007 0.00006 -0.00004 -0.00001 0.00007 -0.00003 -0.00003 0.00005 0.00005 -0.00001 -0.00003 -0.00003 -0.00001 0.00002 -0.00004 0.00012 -0.00003 -0.00010 -0.00002 0.00007 -0.00006 0.00003 -0.00001 0.00001 0.00000 0.00004 -0.00007 0.00001 0.00006 -0.00001 0.00001 0.00001 -0.00004 -0.00003 0.00000 0.00001 0.00002 0.00005 -0.00003 0.00002 0.00000 0.00000 -0.00004 0.00006 0.00004 -0.00003 -0.00005 -0.00005 0.00000 0.00009 0.00000 -0.00003 -0.00005 0.00001 0.00003 0.00005 0.00001 -0.00004 -0.00003 0.00001 0.00002 0.00003 -0.00011 0.00009 -0.00003 0.00009 0.00007 0.00050 0.00062 0.00060 0.00082 0.00086 0.00082 0.00030 0.00034 0.00030 0.00006 0.00016 0.00013 0.00057 0.00067 0.00064 0.00070 0.00062 0.00071 0.00060 0.00053 0.00062 0.00064 0.00057 0.00066 0.00029 0.00030 0.00030 0.00024 0.00025 0.00025 0.00037 0.00038 0.00038 0.00053 0.00060 0.00046 0.00046 0.00053 0.00039 0.00053 0.00060 0.00046 0.00044 0.00044 0.00050 0.00051 0.00050 0.00056 0.00049 0.00048 0.00054 -0.00048 -0.00043 -0.00047 -0.00048 -0.00042 -0.00047 -0.00048 -0.00042 -0.00047 0.00006 0.00010 0.00006 0.00012 0.00015 0.00011 0.00014 0.00017 0.00013 0.00058 0.00057 0.00066 0.00057 0.00056 0.00065 0.00052 0.00051 0.00060 -0.00011 -0.00012 -0.00011 -0.00016 -0.00017 -0.00016 -0.00015 -0.00016 -0.00015 0.00012 0.00012 0.00011 0.00007 0.00007 0.00006 0.00014 0.00014 0.00013 0.00040 0.00034 0.00041 0.00039 0.00034 0.00041 0.00034 0.00029 0.00036 0.00015 0.00019 0.00015 -0.00002 -0.00006 0.00000 0.00001 -0.00009 0.00000 -0.00004 -0.00007 0.00001 -0.00001 0.00011 -0.00002 -0.00005 0.00008 -0.00003 -0.00002 0.00017 -0.00005 -0.00002 0.00003 -0.00003 -0.00004 0.00009 -0.00001 -0.00003 0.00005 -0.00002 -0.00002 0.00004 0.00002 -0.00005 0.00020 -0.00005 0.00000 -0.00003 -0.00005 -0.00005 -0.00004 -0.00005 -0.00004 -0.00001 -0.00008 -0.00010 0.00009 -0.00008 0.00000 -0.00011 0.00011 -0.00002 -0.00009 0.00003 -0.00009 0.00006 0.00009 0.00000 0.00003 -0.00004 -0.00002 -0.00008 0.00011 -0.00001 -0.00010 0.00002 0.00019 -0.00008 -0.00005 0.00003 0.00003 0.00007 0.00000 -0.00007 -0.00006 0.00002 -0.00007 0.00021 0.00004 -0.00015 -0.00009 0.00006 -0.00005 0.00002 0.00002 0.00002 -0.00005 0.00004 -0.00008 0.00004 0.00006 -0.00004 0.00001 0.00001 -0.00004 0.00000 -0.00003 -0.00001 0.00003 0.00005 0.00011 -0.00004 0.00005 -0.00020 -0.00004 0.00012 0.00009 0.00002 -0.00007 -0.00010 -0.00019 0.00025 -0.00003 0.00000 -0.00008 0.00002 0.00001 0.00008 -0.00001 -0.00001 -0.00007 0.00003 0.00000 0.00007 0.00020 -0.00012 -0.00011 0.00002 0.00009 0.00010 0.00022 0.00030 0.00131 0.00127 0.00130 0.00112 0.00108 0.00110 -0.00001 0.00010 0.00015 0.00015 0.00026 0.00031 0.00030 0.00014 0.00030 0.00019 0.00004 0.00019 0.00016 0.00001 0.00016 0.00044 0.00045 0.00038 0.00046 0.00047 0.00040 0.00055 0.00056 0.00049 0.00040 0.00049 0.00028 0.00032 0.00040 0.00019 0.00032 0.00041 0.00020 0.00066 0.00067 0.00074 0.00077 0.00077 0.00084 0.00080 0.00081 0.00088 -0.00040 -0.00033 -0.00040 -0.00034 -0.00026 -0.00033 -0.00038 -0.00031 -0.00038 -0.00009 -0.00005 -0.00010 0.00002 0.00006 0.00001 -0.00004 0.00000 -0.00005 0.00089 0.00068 0.00083 0.00088 0.00067 0.00082 0.00085 0.00064 0.00078 -0.00002 -0.00001 0.00004 -0.00005 -0.00005 0.00000 -0.00005 -0.00005 0.00000 0.00014 0.00016 0.00018 0.00010 0.00012 0.00015 0.00018 0.00020 0.00023 0.00056 0.00052 0.00079 0.00069 0.00064 0.00092 0.00067 0.00063 0.00090 2.80799 2.81274 2.81070 2.25572 2.91752 2.09085 2.11837 2.91661 2.09098 2.11798 2.91697 2.09114 2.11897 2.91967 2.09277 2.09515 2.92153 2.09539 2.09275 2.92126 2.09591 2.09269 2.91706 2.09557 2.09836 2.91764 2.09682 2.09675 2.91775 2.09670 2.09676 2.94058 2.09311 2.09191 2.78692 2.09282 2.09165 2.09099 2.08928 2.09063 2.09110 2.08928 2.09058 1.97019 1.96901 1.96407 1.96840 1.88797 1.94791 1.89154 1.90855 1.85505 1.97300 1.89005 1.94294 1.89129 1.90936 1.85245 1.97927 1.88506 1.94397 1.88787 1.90889 1.85350 1.96464 1.89033 1.91587 1.92812 1.90460 1.85722 1.96632 1.91849 1.89397 1.90425 1.92275 1.85478 1.96226 1.92259 1.89291 1.90358 1.92302 1.85655 1.96146 1.91273 1.91271 1.90835 1.90826 1.85741 1.96823 1.90894 1.90755 1.91058 1.91152 1.85349 1.96927 1.90683 1.90859 1.91049 1.91131 1.85377 1.98107 1.91567 1.91546 1.87830 1.90478 1.86468 1.97073 1.91747 1.92435 1.89106 1.88936 1.86762 1.93667 1.94661 1.93704 1.88152 1.87737 1.88186 1.93720 1.94660 1.93680 1.88099 1.87748 1.88197 3.13248 3.13069 -1.36936 2.82202 0.78728 2.66298 0.57118 -1.46356 2.63423 0.53846 -1.49159 -1.39556 2.79184 0.76180 -1.36827 2.82293 0.79402 2.66092 0.56893 -1.45998 3.10575 -1.04041 0.98060 -1.08770 1.04933 3.07033 0.92746 3.06449 -1.19769 3.08507 0.95734 -1.06424 -1.10305 3.05240 1.03083 0.90932 -1.21841 3.04320 3.12215 0.99514 -1.03020 -1.07064 3.08553 1.06019 0.94087 -1.18615 3.07170 3.14103 -1.01658 1.01560 1.02544 -3.13217 -1.10000 -1.01062 1.11496 -3.13605 3.12591 0.99561 -1.02677 -1.02151 3.13138 1.10900 1.00832 -1.12197 3.13883 3.13263 1.00326 -1.01886 -1.01277 3.14104 1.11892 1.01896 -1.11041 -3.13253 3.13968 -1.04104 1.00324 1.01162 3.11408 -1.12482 -1.01554 1.08693 3.13121 1.03795 3.13598 -1.04849 -3.11586 -1.01783 1.08089 -1.09033 1.00771 3.10643 1.04872 -3.13673 -1.03804 -3.10715 -1.00942 1.08927 -1.08144 1.01629 3.11498 -1.09782 1.01529 3.06952 3.06192 -1.10816 0.94607 1.04453 -3.12555 -1.07132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000010 0.009939 0.001366 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.869510e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 4 5 16 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 14 31 32 15 33 34 13 35 36 16 37 38 39 40 41 42 43 44 1.4858 1.4883 1.4873 1.1937 1.5439 1.1064 1.121 1.5435 1.1065 1.1208 1.5436 1.1066 1.1213 1.545 1.1075 1.1087 1.546 1.1089 1.1074 1.5458 1.1091 1.1074 1.5436 1.1089 1.1104 1.5439 1.1096 1.1096 1.544 1.1095 1.1096 1.5561 1.1076 1.107 1.4747 1.1075 1.1069 1.1065 1.1056 1.1063 1.1066 1.1056 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 3 4 1 1 1 6 6 17 1 1 1 7 7 19 1 1 1 8 8 21 3 3 3 9 9 23 4 4 4 10 10 25 5 5 5 11 11 27 6 6 6 12 12 29 7 7 7 14 14 31 8 8 8 15 15 33 9 9 9 13 13 35 12 12 12 16 16 37 10 10 10 39 39 40 11 11 11 42 42 43 1 1 1 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 4 5 5 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 13 35 36 35 36 36 16 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 112.8841 112.8204 112.5384 112.7756 108.1768 111.6073 108.3832 109.3458 106.288 113.0502 108.2902 111.3273 108.3594 109.3929 106.1373 113.4021 108.0083 111.3824 108.1716 109.365 106.1984 112.5717 108.3066 109.7601 110.4778 109.128 106.4087 112.66 109.9173 108.5163 109.1094 110.1685 106.2698 112.4331 110.1445 108.4534 109.0756 110.186 106.369 112.3865 109.5903 109.5889 109.3392 109.3377 106.4196 112.7756 109.3722 109.2909 109.4703 109.5217 106.1961 112.833 109.2534 109.3559 109.4633 109.5085 106.21 113.5008 109.7619 109.7453 107.63 109.1377 106.8317 112.9091 109.8618 110.2614 108.3555 108.2632 106.9922 110.9649 111.5323 110.9886 107.8019 107.5646 107.8179 110.994 111.5328 110.9744 107.7715 107.5719 107.825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A82 2 16 13 3 -1 179.4664 -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 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 6 17 18 6 17 18 7 19 20 7 19 20 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 13 35 36 13 35 36 13 35 36 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 16 37 38 16 37 38 16 37 -78.4525 161.689 45.1022 152.572 32.7135 -83.8732 150.8553 30.7784 -85.5361 -80.0239 159.8991 43.5846 -78.3954 161.7361 45.4854 152.4508 32.5824 -83.6683 177.9289 -59.6193 56.1669 -62.3317 60.1201 175.9063 53.1303 175.582 -68.6318 176.7364 54.8255 -60.9982 -63.2263 174.8628 59.0391 52.069 -69.8418 174.3345 178.8631 56.9891 -59.0423 -61.3615 176.7645 60.7331 53.8892 -67.9848 175.9837 179.93 -58.284 58.147 58.7092 -179.5047 -63.0738 -57.9501 63.8359 -179.7331 179.1245 57.063 -58.8065 -58.5089 179.4296 63.5601 57.7946 -64.2669 179.8636 179.4918 57.4854 -58.3706 -58.0289 179.9647 64.1087 58.3846 -63.6218 -179.4778 179.8395 -59.6861 57.4343 57.9108 178.3851 -64.4945 -58.2345 62.2398 179.3602 59.471 179.6793 -60.0759 -178.5229 -58.3145 61.9302 -62.468 57.7404 177.9851 60.0797 -179.7305 -59.4861 -178.0323 -57.8424 62.4019 -61.9721 58.2177 178.4621 -62.9327 58.1424 175.8248 175.3956 -63.5292 54.1531 59.8082 -179.1166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.16319999999996 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AuxInfo=1/0/N:14,15,10,11,7,8,12,9,13,6,16,4,5,3,2,1/E:(1,2)(3,4)(5,6)(12,13)/CRV:11.2,15.1/rA:44NN1CCCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s5;s6;s7;s8;s9;s12;s10;s11;s2s13;s3;s3;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 7.362004 0.000000 1.485845 6.031972 0.000000 1.488337 7.542865 2.478467 0.000000 1.487276 8.458739 2.476668 2.474686 0.000000 2.523402 5.229930 1.543919 3.195776 3.800980 0.000000 2.529083 8.800621 3.797139 1.543453 3.212204 4.261881 0.000000 2.533475 9.085492 3.204134 3.805697 1.543632 4.293920 4.299879 0.000000 3.895408 3.889396 2.569388 4.546566 5.008799 1.544966 5.735038 5.400098 0.000000 3.901311 9.349914 5.011141 2.571152 4.548319 5.386656 1.545965 5.760468 6.748614 0.000000 3.901999 10.333034 4.559922 5.002616 2.567748 5.772185 5.397811 1.545777 6.773489 6.738314 0.000000 5.089427 3.567780 3.945570 5.595407 6.321870 2.566370 6.571744 6.625022 1.543626 7.483245 8.059798 0.000000 6.449602 2.668294 5.161590 6.974288 7.588556 3.966167 8.048414 7.848747 2.592254 8.909481 9.198168 1.556070 0.000000 5.101816 10.695239 6.323512 3.950675 5.618923 6.595470 2.573252 6.625090 8.016730 1.543901 7.502315 8.620715 10.095717 0.000000 5.107079 11.164772 5.623433 6.326243 3.949156 6.636127 6.626116 2.574013 7.532074 8.030108 1.543976 8.700363 9.771588 8.668859 0.000000 6.847534 1.193688 5.507198 7.179818 7.976995 4.522085 8.375670 8.455398 3.104461 9.067274 9.755738 2.526362 1.474668 10.355064 10.483799 0.000000 2.111306 6.337724 1.106433 3.395451 2.521301 2.164565 4.621798 2.774967 2.815341 5.937445 4.015798 4.239197 5.300884 7.190785 4.916569 5.749571 0.000000 2.165885 5.594100 1.120990 2.662054 2.964534 2.187914 4.172687 3.953004 2.763106 5.141739 5.123167 4.213816 5.242106 6.585499 6.308016 5.281056 1.782284 0.000000 2.114984 6.692633 2.516125 1.106503 3.389481 2.772438 2.163898 4.632201 3.992958 2.824251 5.933137 4.885982 6.240563 4.243309 7.199707 6.365342 3.595916 2.550732 0.000000 2.164426 7.811418 2.976739 1.120806 2.642100 3.962651 2.187983 4.158394 5.132928 2.757695 5.108070 6.305578 7.571817 4.216997 6.559670 7.597442 3.798701 2.781695 1.780434 0.000000 2.110478 9.315260 3.392288 2.513678 1.106579 4.618526 2.788051 2.161652 5.932223 3.992770 2.801860 7.181265 8.510938 4.909947 4.228988 8.871777 3.600100 3.790088 3.592875 2.537361 0.000000 2.164581 8.291191 2.659586 2.957594 1.121319 4.173258 3.962074 2.188160 5.139684 5.109550 2.766878 6.582754 7.704208 6.306533 4.220699 7.928763 2.572414 2.758939 3.772216 2.741018 1.781619 0.000000 2.758867 5.979920 2.164315 3.632236 3.926437 1.107454 4.394943 4.072383 2.193292 5.659959 5.591123 2.815534 4.272173 6.684724 6.257012 5.120838 2.475629 3.092477 3.385710 4.551163 4.715357 4.514221 0.000000 2.755664 5.263018 2.184131 2.888765 4.207853 1.108733 3.813504 4.934097 2.176881 4.716463 6.429454 2.789002 4.244110 5.912141 7.396002 4.655773 3.085330 2.578343 2.157603 3.713110 4.827132 4.639007 1.774671 0.000000 2.754481 9.648521 4.203705 2.185833 2.909394 4.893636 1.108852 3.845501 6.393420 2.177604 4.722698 7.327840 8.805881 2.801658 5.932713 9.193110 4.829835 4.651275 3.085817 2.589287 2.181706 3.727644 4.909324 4.642264 0.000000 2.779155 8.721670 3.922927 2.166640 3.674884 4.027299 1.107443 4.472940 5.535234 2.190211 5.713898 6.165742 7.696792 2.812067 6.764730 8.179643 4.725652 4.505294 2.470829 3.093651 3.423217 4.575700 3.936862 3.531504 1.773148 0.000000 2.780393 8.428676 2.914314 4.229489 2.189119 3.873828 4.950245 1.109137 4.749985 6.438515 2.177211 5.970096 7.082234 7.399497 2.798412 7.745780 2.168945 3.713860 4.860063 4.645989 3.087382 2.579862 3.616801 4.710091 4.686949 5.011727 0.000000 2.768762 9.484084 3.636539 3.935194 2.165953 4.423476 4.078824 1.107413 5.666725 5.583996 2.190246 6.708467 8.031082 6.246171 2.817892 8.768580 3.371327 4.545736 4.739600 4.501871 2.478576 3.094244 3.970076 4.959969 3.573777 4.028042 1.774502 0.000000 4.175840 3.236461 2.802689 4.602534 5.251802 2.183023 5.933267 5.872185 1.108949 6.780220 7.166563 2.178603 2.820033 8.154920 8.065157 2.760145 3.168223 2.531802 3.961690 4.980287 6.141207 5.187605 3.105647 2.534268 6.644768 5.903484 5.290792 6.276012 0.000000 4.196680 4.279100 2.802176 5.119996 5.051155 2.184105 6.340714 5.189764 1.110424 7.484699 6.446850 2.179680 2.823131 8.748625 7.054557 3.455698 2.593456 3.067768 4.757344 5.652383 6.076693 5.098742 2.549395 3.095873 6.854404 6.169835 4.363833 5.546068 1.777349 0.000000 4.198141 8.680201 5.044682 2.792213 5.111409 5.181193 2.181561 6.363473 6.416025 1.109593 7.472378 7.008491 8.380699 2.181019 8.764367 8.452636 6.072959 5.077407 2.592018 3.040368 4.747442 5.610048 5.557519 4.341415 3.093828 2.549976 6.899726 6.219158 6.372175 7.269898 0.000000 4.172955 9.610826 5.258207 2.804668 4.580948 5.872995 2.180489 5.925200 7.163482 1.109567 6.730385 8.044469 9.404638 2.181663 8.123472 9.434515 6.144333 5.202694 3.184872 2.527334 3.936668 4.933535 6.274726 5.280708 2.528927 3.101422 6.653543 5.920234 7.060793 7.851134 1.774583 0.000000 4.185624 11.041022 5.115980 5.023103 2.789234 6.353442 5.170525 2.179814 7.489798 6.383705 1.109535 8.765683 9.984019 7.003265 2.180952 10.502395 4.767015 5.629048 6.054428 5.040374 2.566433 3.062537 6.195280 6.864454 4.328067 5.581892 3.092515 2.543918 7.840087 7.284582 7.235211 6.304718 0.000000 4.180651 10.134257 4.617468 5.242120 2.797861 5.970726 5.869407 2.181170 6.809872 7.129106 1.109573 8.201675 9.225727 8.036419 2.181563 9.651155 3.997759 4.966925 6.133317 5.154336 3.150084 2.531532 5.964128 6.671524 5.274186 6.316236 2.533097 3.102002 7.062046 6.419887 7.812407 6.983699 1.774703 0.000000 5.238783 4.568486 4.246884 5.887827 6.425586 2.811896 6.695293 6.507724 2.183061 7.719517 7.954301 1.107613 2.166140 8.728311 8.434345 3.449192 4.420151 4.763782 5.288587 6.721938 7.275229 6.828202 2.607032 3.136774 7.375184 6.143776 5.824731 6.445180 3.095952 2.528234 7.326539 8.378742 8.678872 8.217495 0.000000 5.203340 3.636828 4.235291 5.421998 6.569018 2.793588 6.283633 7.049444 2.182403 7.011162 8.535672 1.107018 2.185478 8.102970 9.284665 2.779441 4.773017 4.430865 4.563252 6.149729 7.310905 6.884102 3.131741 2.557715 7.154804 5.845649 6.537136 7.064457 2.542083 3.096680 6.409119 7.619045 9.135195 8.719661 1.778309 0.000000 6.652100 3.199061 5.296974 7.375384 7.633735 4.270517 8.505270 7.723729 2.832678 9.492302 8.978653 2.195204 1.107495 10.699415 9.426892 2.104712 5.203206 5.422664 6.767934 7.947120 8.629305 7.693486 4.481012 4.793150 9.161874 8.179546 6.847415 7.964666 3.152463 2.610583 9.062529 9.951512 9.849323 8.959485 2.522297 3.102492 0.000000 7.283117 3.194420 6.081947 7.756095 8.478821 4.761820 8.709788 8.692618 3.541424 9.524480 10.078135 2.199860 1.106854 10.619841 10.588781 2.103047 6.255921 6.233698 6.975523 8.423727 9.367691 8.675702 4.921307 4.918955 9.501805 8.253967 7.936454 8.774390 3.845342 3.812596 8.940559 10.099285 10.852628 10.174897 2.466492 2.536539 1.779929 0.000000 5.254456 11.429910 6.611592 4.277406 5.490230 7.052939 2.836555 6.377968 8.532158 2.197839 7.069398 9.238869 10.738016 1.106518 8.187059 11.054526 7.363533 6.933390 4.809649 4.471515 4.631241 6.199916 7.066189 6.507239 2.611756 3.164761 7.264387 5.965699 8.717579 9.161788 3.107689 2.549732 6.442002 7.650001 9.288862 8.821492 11.259230 11.305275 0.000000 6.037570 11.199213 7.190170 4.769422 6.564561 7.439830 3.537611 7.650863 8.795152 2.204322 8.487935 9.356386 10.787866 1.105623 9.696434 10.945632 8.105325 7.337582 4.946147 4.886226 5.837902 7.160269 7.610333 6.675760 3.815864 3.831656 8.425369 7.321516 8.842837 9.585020 2.530248 2.527413 7.951018 8.964736 9.531512 8.755214 11.453322 11.288888 1.787409 0.000000 5.278782 10.654881 6.445489 4.271775 5.947097 6.488215 2.841575 6.795254 7.914052 2.198005 7.788820 8.349611 9.850447 1.106340 8.833446 10.225432 7.307756 6.841442 4.438586 4.783164 5.345922 6.757265 6.438624 5.769257 3.170178 2.629487 7.497543 6.271019 8.168242 8.669259 2.545706 3.108090 7.365814 8.422500 8.349973 7.796001 10.479795 10.279314 1.785285 1.787447 0.000000 5.274644 10.673778 5.504678 6.628254 4.278965 6.415815 7.102710 2.842818 7.121564 8.564955 2.198321 8.254368 9.206312 9.307837 1.106581 9.958194 4.642320 6.198686 7.388502 6.913607 4.800211 4.466754 6.015320 7.292005 6.543695 7.172044 2.614256 3.181234 7.691407 6.510197 9.198620 8.701503 3.107851 2.546822 7.961416 8.944734 8.760072 10.016773 8.925504 10.351468 9.420020 0.000000 6.040800 12.088012 6.579268 7.183606 4.766448 7.671157 7.453377 3.538111 8.536938 8.785459 2.204396 9.746056 10.778707 9.378864 1.105625 11.447032 5.862978 7.175017 8.105847 7.302246 4.922883 4.894472 7.338671 8.425068 6.679317 7.672998 3.815962 3.833633 9.014604 8.028512 9.578045 8.786358 2.527212 2.530293 9.506085 10.341847 10.399044 11.618612 8.811103 10.372151 9.611512 1.787116 0.000000 5.274195 11.538334 5.926895 6.451459 4.270181 6.769940 6.529555 2.837764 7.772620 7.948013 2.197869 8.812311 9.964751 8.423097 1.106310 10.784751 5.318497 6.740120 7.318365 6.825595 4.434508 4.787607 6.239722 7.464419 5.800178 6.525782 3.157701 2.630765 8.410695 7.363908 8.706868 8.160644 2.548501 3.107968 8.433231 9.346649 9.667949 10.702511 7.905473 9.478623 8.478571 1.785394 1.787505 0.000000 0.4164860 0.1853728 0.1368210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 205 205 205 205 205 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 57036 LenC2= 9967 LenP2D= 30784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.01D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 205 205 205 205 205 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -658.406096976966 -658.519845003028 -0.113748026062 -658.751253931043 -0.231408928015 -658.096064441212 0.655189489831 -658.734044544390 -0.637980103179 -658.822726167248 -0.088681622858 -658.822897729353 -0.000171562105 -658.822948965009 -0.000051235657 -658.822954521439 -0.000005556429 -658.822687596556 0.000266924883 -658.822687802605 -0.000000206049 -658.822687757443 0.000000045162 -658.822687865609 -0.000000108166 -658.822687883638 -0.000000018029 -658.822687883886 -0.000000000248 -658.822687883940 -0.000000000055 -658.822687884 16 6.555631700861e+02 -3.663577957017e+03 1.281608960875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905012. IVT= 161198 IEndB= 161198 NGot= 939524096 MDV= 664728133 LenX= 664728133 LenY= 664681036 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.42577967e-01 -4.48927385e-01 -9.36272793e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002040317 -0.000057610 0.020902792 0.033621944 0.028986908 0.073099426 -0.007490337 -0.000174385 -0.013509269 0.001610270 -0.005441148 -0.014465222 0.001859702 0.005444479 -0.014491415 -0.000292138 -0.003915912 0.002518060 0.003959761 0.002233284 0.002035723 -0.004012811 0.002164317 0.002516450 0.001122240 0.003864117 0.000146630 -0.001073393 0.000923354 0.000871367 -0.000035778 -0.001166566 0.000858557 -0.003618082 0.001755847 -0.003492710 0.005232727 -0.007041993 -0.017441697 -0.001820633 0.005505890 -0.000009455 -0.004007102 -0.004319253 0.000291353 -0.025782645 -0.027136589 -0.062834436 0.000243411 0.004987346 -0.000754554 0.000221799 0.002582824 0.004321159 -0.004210512 -0.002103592 -0.000129842 -0.001587582 -0.001331520 0.004780928 0.004248029 -0.003045557 -0.000722369 0.002585233 -0.001076071 0.004590736 -0.000606089 -0.002122611 0.001996922 0.001883214 0.000046111 0.001381139 -0.001045917 0.001614398 0.001710231 0.002442744 0.000498533 0.001456915 -0.000380061 -0.001884385 0.001674831 -0.001442675 0.001736492 0.001798628 0.000341326 0.001034084 0.000060730 -0.000286695 -0.001639727 -0.001610853 0.001231940 -0.000444140 -0.000650693 -0.000405723 -0.000593327 0.001228176 -0.000290521 0.001253948 -0.000543272 0.000885360 -0.000120727 0.001142392 0.000508922 -0.001608411 0.000793244 0.000622431 -0.001046319 0.000892462 -0.000401958 0.004899352 0.001608193 -0.000963788 -0.000188329 0.005301363 -0.005519755 -0.003692445 0.001587568 -0.001501156 0.006792175 0.001164016 0.002013963 -0.000756470 -0.006250128 0.006176902 -0.003041604 0.000699536 -0.004974484 -0.004790164 0.001520847 -0.001102401 0.002415397 -0.006044457 0.073099426 0.010645637 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -658.831756063443 -658.831764477498 -0.000008414056 -658.831764423188 0.000000054310 -658.831764507684 -0.000000084496 -658.831764534609 -0.000000026924 -658.831764536114 -0.000000001505 -658.831764536134 -0.000000000020 -658.831764536142 -0.000000000008 -658.831764536 8 6.551097084689e+02 -3.640288542122e+03 1.270204804570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905012. IVT= 161198 IEndB= 161198 NGot= 939524096 MDV= 664728133 LenX= 664728133 LenY= 664681036 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.011480 -13.979827 -9.947599 -9.947427 -9.916499 -9.913765 -9.910726 -9.910555 -9.899806 -9.891063 -9.889366 -9.888484 -9.883624 -9.882711 -9.879988 -9.879085 -0.834809 -0.828638 -0.747556 -0.714219 -0.709842 -0.695004 -0.651115 -0.644571 -0.612001 -0.567154 -0.564871 -0.531890 -0.517630 -0.512712 -0.500231 -0.467630 -0.431466 -0.428585 -0.422282 -0.412294 -0.398549 -0.397949 -0.395498 -0.379694 -0.369306 -0.357910 -0.353738 -0.352647 -0.341661 -0.332556 -0.327568 -0.321745 -0.309238 -0.306759 -0.302286 -0.297970 -0.295806 -0.288959 -0.287074 -0.285970 -0.285043 -0.283667 -0.278011 -0.277276 -0.269197 -0.268202 -0.154184 -0.012123 -0.007068 0.064471 0.078398 0.081966 0.082822 0.089708 0.099367 0.100195 0.102442 0.111874 0.115183 0.123936 0.125876 0.135513 0.139382 0.145997 0.147101 0.155294 0.157464 0.159596 0.161385 0.166149 0.167888 0.174068 0.177144 0.177430 0.179404 0.181665 0.184597 0.188612 0.191724 0.199326 0.204864 0.209343 0.214581 0.217751 0.220689 0.229854 0.232768 0.240530 0.246720 0.251486 0.252039 0.255706 0.271844 0.274014 0.277926 0.279479 0.287263 0.304558 0.307122 0.312525 0.315022 0.321868 0.325014 0.330274 0.335649 0.341374 0.343452 0.345895 0.365771 0.372691 0.383666 0.387383 0.393184 0.407389 0.414501 0.421829 0.438624 0.446742 0.450568 0.461030 0.463315 0.475622 0.480219 0.488504 0.494223 0.501449 0.511782 0.515795 0.529779 0.559450 0.576827 0.600339 0.604498 0.631728 0.657237 0.693275 0.707587 0.776542 0.845338 0.850388 0.855759 0.857386 0.884968 0.889166 0.910850 0.926662 0.937637 0.939035 0.966770 0.974789 0.976278 0.984521 1.004302 1.007274 1.008740 1.037639 1.038370 1.040688 1.074357 1.076400 1.084104 1.087288 1.094337 1.103218 1.110360 1.131199 1.134239 1.140773 1.173375 1.182257 1.186046 1.203409 1.220363 1.223164 1.236202 1.248362 1.277995 1.322356 1.341705 1.351900 1.422932 1.494487 1.504455 1.601863 22.435546 22.495538 22.523580 22.534398 22.581132 22.600009 22.610840 22.626415 22.648548 22.652870 22.654223 22.667293 22.687229 22.688465 31.487669 31.575200 22.047927 22.049172 15.953826 15.953654 15.958336 15.958213 15.958254 15.958280 15.958068 15.957389 15.959045 15.959055 15.957677 15.957664 15.957750 15.957748 2.205224 1.705839 1.401231 1.341507 1.370165 1.419077 1.407102 1.455444 1.481414 1.463117 1.435427 1.316226 1.302948 1.242184 1.293442 1.173378 0.992025 1.003008 0.979471 0.907561 1.153318 1.080456 1.083340 1.048404 1.035728 1.077513 1.156216 1.086361 1.173680 1.190678 1.183059 1.197502 1.234246 1.235774 1.202679 1.442311 1.567555 1.222082 1.203827 1.229741 1.320208 1.309463 1.184705 1.296595 1.317217 1.225146 1.699205 1.743432 1.704082 1.254792 1.017453 1.025930 0.993733 1.299933 1.055732 1.114974 1.101314 1.138773 1.142006 1.107936 1.235567 1.042693 1.214657 1.142369 1.263409 1.180429 1.079510 1.313793 1.017295 1.252641 1.261971 1.253778 1.183978 1.139408 1.012635 1.018269 1.027917 1.126051 1.221876 1.246261 1.215361 1.227225 1.359881 1.463745 1.378836 1.297691 1.540938 1.342098 1.545983 1.427981 1.433786 1.508549 1.407600 1.237974 1.251446 1.365872 1.580678 1.521472 1.214599 1.478295 1.459953 1.642400 1.470278 1.428856 1.459138 1.585427 1.576519 1.584488 1.654147 1.632218 1.601865 1.873131 1.959537 2.111231 1.757626 2.257994 1.849585 2.034212 1.968779 2.324366 1.986882 2.210827 2.078670 2.163534 2.095912 1.952512 1.898827 2.111657 2.062914 1.728643 1.724852 2.098002 2.014782 1.857530 1.856535 2.121075 1.956174 3.092530 3.018055 2.856266 2.932994 3.013378 2.705114 2.790037 3.006344 3.056043 2.968184 3.222120 3.063895 3.022350 3.059109 3.066133 2.938225 2.763246 2.735988 2.618795 2.658576 2.628387 2.685011 2.699654 2.580812 2.657091 2.721407 2.611734 2.615951 2.599805 2.609995 2.660055 2.657644 2.658571 2.571321 2.612755 2.647205 2.651712 2.758315 2.770923 2.814939 2.796365 3.554738 2.774388 3.211508 2.858833 2.876663 3.753029 57.417606 57.410583 57.416408 57.415396 57.404753 57.405820 57.406811 57.388870 57.384576 57.386135 57.386521 57.373196 57.377354 57.378303 80.061302 80.071146 6.551097084689D+02 PT3402S 2018-01-17T20:14:05.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.116431 0.006479 -0.371107 -0.356153 -0.356823 -0.384924 -0.363819 -0.363131 -0.376528 -0.345970 -0.345669 -0.387341 -0.452246 -0.708048 -0.708254 -0.159669 0.197381 0.195383 0.195363 0.188798 0.196785 0.187341 0.216129 0.196912 0.188125 0.212559 0.185896 0.213407 0.227063 0.190430 0.193522 0.192953 0.194103 0.192526 0.219624 0.219992 0.242992 0.249810 0.212851 0.218405 0.215135 0.212176 0.218531 0.215440 0.00000 -9.91377 -9.91073 -9.91055 -9.89981 -9.89106 -9.88937 -9.88848 -9.88362 -9.88271 -9.87999 -9.87908 -0.83481 -0.82864 -0.74756 -0.71422 -0.70984 -0.69500 -0.65112 -0.64457 -0.61200 -0.56715 -0.56487 -0.53189 -0.51763 -0.51271 -0.50023 -0.46763 -0.43147 -0.42858 -0.42228 -0.41229 -0.39855 -0.39795 -0.39550 -0.37969 -0.36931 -0.35791 -0.35374 -0.35265 -0.34166 -0.33256 -0.32757 -0.32174 -0.30924 -0.30676 -0.30229 -0.29797 -0.29581 -0.28896 -0.28707 -0.28597 -0.28504 -0.28367 -0.27801 -0.27728 -0.26920 -0.26820 -0.15418 -0.01212 -0.00707 0.06447 0.07840 0.08197 0.08282 0.08971 0.09937 0.10019 0.10244 0.11187 0.11518 0.12394 0.12588 0.13551 0.13938 0.14600 0.14710 0.15529 0.15746 0.15960 0.16138 0.16615 0.16789 0.17407 0.17714 0.17743 0.17940 0.18167 0.18460 0.18861 0.19172 0.19933 0.20486 0.20934 0.21458 0.21775 0.22069 0.22985 0.23277 0.24053 0.24672 0.25149 0.25204 0.25571 0.27184 0.27401 0.27793 0.27948 0.28726 0.30456 0.30712 0.31252 0.31502 0.32187 0.32501 0.33027 0.33565 0.34137 0.34345 0.34589 0.36577 0.37269 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0.89965 0.18756 0.20895 0.20128 1.17426 0.81436 0.72500 0.68491 0.91550 0.88472 0.89855 0.22846 0.17096 0.19878 1.17469 0.81383 0.78956 0.33259 0.79566 0.79638 0.90165 0.20363 0.20227 0.13206 0.51775 0.28053 0.51247 0.30080 0.51808 0.28279 0.51270 0.30528 0.51762 0.28164 0.51258 0.30789 0.51209 0.27747 0.51474 0.29194 0.51481 0.29837 0.51232 0.28115 0.51505 0.30108 0.51206 0.27997 0.51234 0.26412 0.51312 0.30065 0.51397 0.29464 0.51383 0.29433 0.51398 0.29452 0.51382 0.29469 0.51315 0.26944 0.51248 0.27017 0.50469 0.25055 0.50521 0.24304 0.51090 0.27968 0.51135 0.27334 0.51088 0.27749 0.51092 0.28034 0.51135 0.27321 0.51086 0.27703 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.103977 -0.024580 -0.373539 -0.358568 -0.359875 -0.379098 -0.359092 -0.358904 -0.363257 -0.340042 -0.338752 -0.382030 -0.444185 -0.695012 -0.695498 -0.142325 0.201726 0.186721 0.199131 0.182014 0.200739 0.179537 0.210448 0.193325 0.186822 0.206531 0.183865 0.207963 0.223540 0.186229 0.191383 0.191843 0.191499 0.191490 0.217415 0.217348 0.244768 0.251751 0.209416 0.215308 0.211626 0.208739 0.215443 0.212111 0.00000 -7.67671499e-01 -5.31299113e-01 -1.00637481e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9512 -1.3504 -2.5579 3.4891 -119.5436 -100.9222 -105.3969 -8.1757 -21.3256 -1.4722 -10.9227 7.6987 3.2240 -8.1757 -21.3256 -1.4722 -106.1279 -2.2817 -4.3124 18.2532 -51.4226 -111.2814 2.5042 -3.7842 2.4645 -9.0524 -8241.3805 -3301.2718 -486.2031 -318.4824 -664.7954 -64.1057 -12.5541 -7.1540 -9.8739 -1776.9882 -1389.8510 -638.5075 -52.7438 -15.0002 -33.2194 0 -658.8317645 3.616E-9 1.921E-5 -8.120763,5.7237822,2.3969808,-6.0784178,-15.8550837,-1.0945454 C01 [X(C14H28N2)] -0.7676715 -0.5312991 -1.0063748 @ -0.000006112 -0.000008507 -0.000011082 -0.000011800 -0.000013519 -0.000044608 0.000038152 0.000002664 -0.000003434 -0.000015586 0.000059725 0.000001812 -0.000015425 -0.000034371 0.000004205 -0.000045668 0.000016931 -0.000005738 0.000004242 -0.000048936 0.000001561 0.000052163 0.000048263 -0.000016971 0.000012494 -0.000018852 0.000020007 0.000013362 0.000004100 0.000025469 -0.000030710 -0.000013183 0.000033932 -0.000015768 0.000028097 0.000000836 -0.000011142 -0.000048734 -0.000073729 -0.000023565 0.000026513 -0.000025815 -0.000009932 -0.000027333 -0.000013215 0.000040142 0.000026380 0.000079305 0.000003672 0.000002524 -0.000002398 0.000001014 -0.000005896 0.000004788 -0.000000074 0.000007529 0.000008279 0.000009395 -0.000007246 -0.000016533 -0.000005664 0.000008342 -0.000001921 -0.000001400 0.000008653 0.000002759 0.000005741 -0.000003544 0.000003340 0.000010671 -0.000014230 -0.000009525 0.000003595 0.000000149 0.000002857 -0.000004137 0.000001121 0.000004199 -0.000021686 -0.000007437 0.000003174 -0.000004912 -0.000008035 0.000007128 -0.000004956 -0.000001968 -0.000009987 0.000004293 0.000010470 -0.000005388 -0.000003569 0.000002599 -0.000001301 0.000001481 0.000004137 -0.000008069 0.000004483 -0.000002628 0.000000615 0.000003857 0.000003972 -0.000003666 0.000004244 -0.000014077 -0.000003382 0.000007170 -0.000013293 0.000001291 -0.000005241 0.000010494 0.000011322 0.000000041 0.000020696 0.000003934 0.000009860 0.000001668 0.000000546 0.000000766 -0.000012560 -0.000002101 -0.000000277 -0.000007137 0.000013305 -0.000008945 0.000006750 0.000005597 0.000009006 0.000008514 0.000002877 0.000006724 0.000001196 0.000015726 196.16319999999996 AuxInfo=1/0/N:14,15,10,11,7,8,12,9,13,6,16,4,5,3,2,1/E:(1,2)(3,4)(5,6)(12,13)/CRV:11.2,15.1/rA:44NN1CCCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s5;s6;s7;s8;s9;s12;s10;s11;s2s13;s3;s3;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-KIMIK2023 CBGUSER 000242208 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H28N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.16319999999996 0 1 AuxInfo=1/0/N:14,15,10,11,7,8,12,9,13,6,16,4,5,3,2,1/E:(1,2)(3,4)(5,6)(12,13)/CRV:11.2,15.1/rA:44NN1CCCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s5;s6;s7;s8;s9;s12;s10;s11;s2s13;s3;s3;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-15327.inp" -scrdir="/scratch/" chk=000242208-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 000242208 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000092 0.000026 0.069766 0.016890 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.905035e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1056.1422702987 216 496 216 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.16319999999996 AuxInfo=1/0/N:14,15,10,11,7,8,12,9,13,6,16,4,5,3,2,1/E:(1,2)(3,4)(5,6)(12,13)/CRV:11.2,15.1/rA:44NN1CCCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s5;s6;s7;s8;s9;s12;s10;s11;s2s13;s3;s3;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 7.362003 0.000000 1.485845 6.031972 0.000000 1.488337 7.542865 2.478468 0.000000 1.487276 8.458739 2.476669 2.474686 0.000000 2.523402 5.229930 1.543919 3.195776 3.800980 0.000000 2.529082 8.800620 3.797140 1.543453 3.212204 4.261881 0.000000 2.533475 9.085493 3.204134 3.805697 1.543632 4.293920 4.299880 0.000000 3.895408 3.889396 2.569388 4.546566 5.008800 1.544967 5.735038 5.400099 0.000000 3.901311 9.349914 5.011141 2.571152 4.548319 5.386656 1.545965 5.760468 6.748614 0.000000 3.901999 10.333034 4.559922 5.002616 2.567748 5.772186 5.397811 1.545777 6.773490 6.738314 0.000000 5.089427 3.567780 3.945570 5.595406 6.321870 2.566369 6.571744 6.625022 1.543625 7.483245 8.059797 0.000000 6.449602 2.668294 5.161589 6.974288 7.588556 3.966167 8.048413 7.848748 2.592254 8.909481 9.198168 1.556071 0.000000 5.101815 10.695239 6.323512 3.950674 5.618922 6.595470 2.573251 6.625089 8.016731 1.543900 7.502315 8.620714 10.095717 0.000000 5.107079 11.164772 5.623433 6.326244 3.949156 6.636128 6.626117 2.574013 7.532075 8.030108 1.543976 8.700363 9.771588 8.668859 0.000000 6.847534 1.193688 5.507198 7.179818 7.976995 4.522085 8.375670 8.455399 3.104460 9.067274 9.755738 2.526362 1.474668 10.355064 10.483799 0.000000 2.111306 6.337724 1.106433 3.395451 2.521301 2.164565 4.621798 2.774967 2.815342 5.937445 4.015798 4.239197 5.300884 7.190784 4.916569 5.749572 0.000000 2.165885 5.594099 1.120990 2.662054 2.964535 2.187914 4.172688 3.953005 2.763106 5.141739 5.123168 4.213816 5.242106 6.585499 6.308017 5.281056 1.782284 0.000000 2.114983 6.692633 2.516125 1.106503 3.389480 2.772437 2.163897 4.632201 3.992959 2.824251 5.933137 4.885982 6.240563 4.243308 7.199707 6.365342 3.595916 2.550732 0.000000 2.164425 7.811418 2.976739 1.120806 2.642099 3.962651 2.187983 4.158393 5.132929 2.757695 5.108070 6.305578 7.571817 4.216997 6.559670 7.597442 3.798701 2.781695 1.780434 0.000000 2.110477 9.315259 3.392288 2.513678 1.106579 4.618526 2.788051 2.161651 5.932223 3.992769 2.801860 7.181264 8.510937 4.909946 4.228989 8.871776 3.600099 3.790088 3.592874 2.537361 0.000000 2.164581 8.291191 2.659586 2.957594 1.121319 4.173258 3.962074 2.188159 5.139684 5.109550 2.766879 6.582754 7.704208 6.306532 4.220700 7.928763 2.572414 2.758940 3.772215 2.741017 1.781619 0.000000 2.758867 5.979919 2.164315 3.632236 3.926437 1.107454 4.394944 4.072383 2.193292 5.659960 5.591123 2.815534 4.272172 6.684725 6.257012 5.120837 2.475628 3.092477 3.385710 4.551163 4.715357 4.514221 0.000000 2.755663 5.263018 2.184131 2.888765 4.207853 1.108732 3.813504 4.934097 2.176882 4.716463 6.429454 2.789001 4.244110 5.912141 7.396002 4.655773 3.085330 2.578343 2.157603 3.713111 4.827132 4.639007 1.774671 0.000000 2.754482 9.648521 4.203705 2.185833 2.909394 4.893636 1.108853 3.845501 6.393421 2.177603 4.722698 7.327840 8.805881 2.801657 5.932713 9.193110 4.829835 4.651275 3.085817 2.589287 2.181706 3.727644 4.909325 4.642265 0.000000 2.779155 8.721669 3.922927 2.166640 3.674884 4.027299 1.107444 4.472940 5.535235 2.190211 5.713898 6.165741 7.696791 2.812067 6.764731 8.179643 4.725652 4.505294 2.470829 3.093651 3.423216 4.575701 3.936862 3.531504 1.773149 0.000000 2.780393 8.428676 2.914314 4.229488 2.189119 3.873828 4.950245 1.109137 4.749985 6.438515 2.177211 5.970096 7.082234 7.399496 2.798412 7.745780 2.168944 3.713861 4.860062 4.645988 3.087382 2.579861 3.616801 4.710091 4.686949 5.011726 0.000000 2.768763 9.484085 3.636540 3.935194 2.165953 4.423476 4.078824 1.107414 5.666725 5.583996 2.190246 6.708468 8.031082 6.246171 2.817893 8.768580 3.371327 4.545738 4.739599 4.501871 2.478576 3.094244 3.970076 4.959969 3.573778 4.028042 1.774502 0.000000 4.175840 3.236461 2.802689 4.602535 5.251803 2.183023 5.933267 5.872186 1.108948 6.780221 7.166564 2.178602 2.820033 8.154921 8.065158 2.760145 3.168224 2.531802 3.961691 4.980287 6.141207 5.187605 3.105647 2.534269 6.644769 5.903484 5.290792 6.276012 0.000000 4.196680 4.279100 2.802175 5.119996 5.051155 2.184105 6.340714 5.189764 1.110424 7.484699 6.446850 2.179680 2.823131 8.748624 7.054557 3.455698 2.593457 3.067768 4.757344 5.652383 6.076692 5.098742 2.549394 3.095873 6.854404 6.169834 4.363833 5.546068 1.777349 0.000000 4.198140 8.680201 5.044682 2.792213 5.111408 5.181192 2.181560 6.363472 6.416026 1.109593 7.472378 7.008490 8.380700 2.181019 8.764367 8.452636 6.072959 5.077407 2.592018 3.040368 4.747442 5.610048 5.557519 4.341415 3.093828 2.549976 6.899726 6.219158 6.372175 7.269898 0.000000 4.172955 9.610827 5.258207 2.804668 4.580948 5.872995 2.180489 5.925200 7.163482 1.109568 6.730385 8.044469 9.404639 2.181663 8.123472 9.434515 6.144333 5.202694 3.184872 2.527334 3.936668 4.933535 6.274727 5.280708 2.528927 3.101423 6.653543 5.920234 7.060794 7.851134 1.774583 0.000000 4.185624 11.041021 5.115980 5.023103 2.789234 6.353442 5.170525 2.179814 7.489798 6.383705 1.109535 8.765683 9.984019 7.003265 2.180951 10.502395 4.767014 5.629048 6.054428 5.040374 2.566433 3.062536 6.195280 6.864454 4.328068 5.581893 3.092515 2.543918 7.840086 7.284581 7.235211 6.304718 0.000000 4.180651 10.134257 4.617469 5.242120 2.797861 5.970726 5.869408 2.181170 6.809872 7.129106 1.109573 8.201675 9.225727 8.036418 2.181564 9.651155 3.997759 4.966926 6.133317 5.154335 3.150084 2.531532 5.964129 6.671524 5.274186 6.316236 2.533097 3.102003 7.062046 6.419887 7.812406 6.983699 1.774702 0.000000 5.238784 4.568485 4.246884 5.887828 6.425586 2.811896 6.695293 6.507725 2.183061 7.719517 7.954301 1.107612 2.166140 8.728311 8.434345 3.449192 4.420151 4.763782 5.288587 6.721939 7.275228 6.828202 2.607032 3.136774 7.375185 6.143776 5.824732 6.445181 3.095952 2.528234 7.326540 8.378743 8.678873 8.217495 0.000000 5.203340 3.636829 4.235291 5.421998 6.569018 2.793588 6.283633 7.049444 2.182403 7.011162 8.535672 1.107017 2.185478 8.102970 9.284665 2.779441 4.773017 4.430865 4.563252 6.149729 7.310905 6.884102 3.131740 2.557715 7.154804 5.845649 6.537136 7.064457 2.542083 3.096680 6.409119 7.619045 9.135195 8.719660 1.778309 0.000000 6.652101 3.199061 5.296974 7.375384 7.633735 4.270517 8.505270 7.723729 2.832677 9.492302 8.978654 2.195205 1.107495 10.699415 9.426892 2.104712 5.203207 5.422664 6.767935 7.947120 8.629304 7.693487 4.481012 4.793150 9.161875 8.179546 6.847416 7.964667 3.152463 2.610584 9.062530 9.951513 9.849323 8.959485 2.522297 3.102493 0.000000 7.283117 3.194421 6.081946 7.756095 8.478821 4.761820 8.709787 8.692618 3.541424 9.524480 10.078134 2.199860 1.106854 10.619841 10.588781 2.103047 6.255921 6.233697 6.975523 8.423727 9.367690 8.675702 4.921306 4.918955 9.501805 8.253967 7.936453 8.774390 3.845341 3.812596 8.940559 10.099285 10.852628 10.174896 2.466491 2.536538 1.779929 0.000000 5.254456 11.429910 6.611592 4.277406 5.490230 7.052938 2.836555 6.377968 8.532159 2.197839 7.069398 9.238869 10.738016 1.106518 8.187059 11.054526 7.363532 6.933390 4.809648 4.471515 4.631240 6.199916 7.066189 6.507239 2.611755 3.164762 7.264386 5.965699 8.717579 9.161788 3.107689 2.549732 6.442002 7.650000 9.288862 8.821492 11.259230 11.305275 0.000000 6.037569 11.199213 7.190169 4.769422 6.564560 7.439829 3.537610 7.650863 8.795152 2.204321 8.487935 9.356386 10.787866 1.105622 9.696434 10.945631 8.105324 7.337582 4.946147 4.886226 5.837901 7.160269 7.610333 6.675760 3.815863 3.831656 8.425368 7.321515 8.842837 9.585019 2.530247 2.527412 7.951018 8.964735 9.531512 8.755214 11.453321 11.288888 1.787409 0.000000 5.278782 10.654881 6.445490 4.271775 5.947097 6.488214 2.841575 6.795254 7.914053 2.198004 7.788821 8.349610 9.850447 1.106340 8.833447 10.225432 7.307755 6.841442 4.438585 4.783164 5.345922 6.757265 6.438625 5.769257 3.170178 2.629487 7.497543 6.271019 8.168243 8.669259 2.545706 3.108090 7.365815 8.422500 8.349973 7.796001 10.479795 10.279314 1.785286 1.787447 0.000000 5.274645 10.673778 5.504678 6.628254 4.278965 6.415816 7.102710 2.842819 7.121565 8.564956 2.198321 8.254368 9.206313 9.307836 1.106581 9.958194 4.642320 6.198687 7.388502 6.913607 4.800211 4.466755 6.015320 7.292005 6.543696 7.172044 2.614256 3.181234 7.691407 6.510197 9.198621 8.701504 3.107850 2.546822 7.961416 8.944734 8.760072 10.016773 8.925504 10.351468 9.420021 0.000000 6.040801 12.088012 6.579268 7.183606 4.766448 7.671157 7.453377 3.538111 8.536938 8.785459 2.204396 9.746056 10.778707 9.378864 1.105624 11.447032 5.862977 7.175018 8.105847 7.302245 4.922883 4.894473 7.338671 8.425068 6.679317 7.672998 3.815962 3.833633 9.014604 8.028511 9.578045 8.786358 2.527212 2.530294 9.506085 10.341846 10.399044 11.618611 8.811103 10.372151 9.611512 1.787115 0.000000 5.274196 11.538333 5.926895 6.451458 4.270181 6.769940 6.529556 2.837764 7.772620 7.948013 2.197868 8.812311 9.964751 8.423096 1.106310 10.784751 5.318496 6.740120 7.318364 6.825595 4.434508 4.787606 6.239722 7.464418 5.800178 6.525782 3.157700 2.630764 8.410695 7.363907 8.706868 8.160644 2.548500 3.107968 8.433231 9.346648 9.667949 10.702511 7.905472 9.478623 8.478571 1.785393 1.787505 0.000000 C14H28N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.16319999999996 AuxInfo=1/0/N:14,15,10,11,7,8,12,9,13,6,16,4,5,3,2,1/E:(1,2)(3,4)(5,6)(12,13)/CRV:11.2,15.1/rA:44NN1CCCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s5;s6;s7;s8;s9;s12;s10;s11;s2s13;s3;s3;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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4164860 0.1853728 0.1368210 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= 11628 NPrTT= 57036 LenC2= 9967 LenP2D= 30784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.01D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 205 205 205 205 205 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -658.432294186093 -658.580249601625 -0.147955415533 -658.730829910443 -0.150580308818 -657.793094934820 0.937734975624 -658.700904698092 -0.907809763273 -658.831413484913 -0.130508786821 -658.831701648763 -0.000288163850 -658.831804080277 -0.000102431513 -658.831811525817 -0.000007445540 -658.831760685740 0.000050840077 -658.831760754882 -0.000000069143 -658.831760797950 -0.000000043068 -658.831760936946 -0.000000138996 -658.831760964458 -0.000000027512 -658.831760964838 -0.000000000379 -658.831760964871 -0.000000000033 -658.831760964853 0.000000000018 -658.831760965 17 6.551097488841e+02 -3.640288624510e+03 1.270204844363e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905380. IVT= 161566 IEndB= 161566 NGot= 939524096 MDV= 664727765 LenX= 664727765 LenY= 664680668 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279756513. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 9.64D-15 1.00D-09 XBig12= 1.50D+02 2.68D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 9.64D-15 1.00D-09 XBig12= 2.97D+01 1.04D+00. 132 vectors produced by pass 2 Test12= 9.64D-15 1.00D-09 XBig12= 1.12D-01 4.94D-02. 132 vectors produced by pass 3 Test12= 9.64D-15 1.00D-09 XBig12= 4.71D-05 6.23D-04. 47 vectors produced by pass 4 Test12= 9.64D-15 1.00D-09 XBig12= 3.19D-09 1.38D-05. 3 vectors produced by pass 5 Test12= 9.64D-15 1.00D-09 XBig12= 1.50D-13 4.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 578 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.229 -2.279 166.728 5.355 -4.649 144.523 245.119 -6.514 242.199 15.001 -16.452 262.629 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2756.200S 2018-01-17T20:25:49.000+01:00 -14.01148 -13.97982 -9.94760 -9.94743 -9.91650 -9.91376 -9.91073 -9.91056 -9.89980 -9.89106 -9.88937 -9.88848 -9.88363 -9.88271 -9.87999 -9.87909 -0.83481 -0.82864 -0.74755 -0.71422 -0.70984 -0.69500 -0.65112 -0.64457 -0.61200 -0.56715 -0.56487 -0.53189 -0.51763 -0.51271 -0.50023 -0.46763 -0.43147 -0.42858 -0.42228 -0.41229 -0.39855 -0.39795 -0.39550 -0.37969 -0.36931 -0.35791 -0.35374 -0.35265 -0.34166 -0.33256 -0.32757 -0.32174 -0.30924 -0.30676 -0.30229 -0.29797 -0.29581 -0.28896 -0.28707 -0.28597 -0.28504 -0.28367 -0.27801 -0.27728 -0.26920 -0.26820 -0.15418 -0.01212 -0.00707 0.06447 0.07840 0.08197 0.08282 0.08971 0.09937 0.10019 0.10244 0.11187 0.11518 0.12394 0.12588 0.13552 0.13938 0.14600 0.14710 0.15529 0.15746 0.15960 0.16138 0.16615 0.16789 0.17407 0.17714 0.17743 0.17940 0.18167 0.18460 0.18861 0.19172 0.19933 0.20486 0.20934 0.21458 0.21775 0.22069 0.22985 0.23277 0.24053 0.24672 0.25149 0.25204 0.25571 0.27184 0.27402 0.27793 0.27948 0.28726 0.30456 0.30712 0.31252 0.31502 0.32187 0.32501 0.33027 0.33565 0.34137 0.34345 0.34590 0.36577 0.37269 0.38366 0.38738 0.39319 0.40739 0.41450 0.42183 0.43862 0.44674 0.45057 0.46103 0.46332 0.47562 0.48022 0.48851 0.49422 0.50145 0.51179 0.51580 0.52978 0.55945 0.57683 0.60034 0.60450 0.63173 0.65724 0.69327 0.70759 0.77654 0.84534 0.85039 0.85576 0.85739 0.88497 0.88916 0.91085 0.92667 0.93764 0.93904 0.96677 0.97479 0.97628 0.98452 1.00430 1.00727 1.00874 1.03764 1.03837 1.04069 1.07436 1.07640 1.08410 1.08729 1.09434 1.10322 1.11036 1.13120 1.13424 1.14077 1.17338 1.18226 1.18605 1.20341 1.22036 1.22316 1.23620 1.24836 1.27800 1.32236 1.34171 1.35190 1.42293 1.49449 1.50446 1.60187 22.43555 22.49554 22.52358 22.53440 22.58113 22.60001 22.61084 22.62642 22.64855 22.65287 22.65422 22.66729 22.68723 22.68847 31.48767 31.57520 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.103956 -0.024581 -0.373564 -0.358615 -0.359836 -0.379086 -0.359080 -0.358962 -0.363238 -0.340028 -0.338765 -0.382010 -0.444181 -0.695016 -0.695491 -0.142327 0.201730 0.186717 0.199139 0.182030 0.200730 0.179538 0.210446 0.193323 0.186819 0.206530 0.183880 0.207981 0.223526 0.186222 0.191377 0.191838 0.191504 0.191496 0.217404 0.217342 0.244763 0.251750 0.209417 0.215310 0.211625 0.208741 0.215444 0.212112 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N C C C C C C C C C C C C C C -0.103956 -0.024581 0.014883 0.022554 0.020432 0.024683 0.034270 0.032899 0.046510 0.043187 0.044236 0.052736 0.052332 -0.058663 -0.059194 -0.142327 0.00000 7.62231214e-01 -5.18892949e-01 1.01692691e+00 1.81229009e+02 -2.27866158e+00 1.66727956e+02 5.35490645e+00 -4.64944630e+00 1.44523108e+02 -7.5816 -5.8563 -0.0007 -0.0004 -0.0003 8.5911 13.6455 28.6740 33.7355 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0101 28.5283 33.5652 38.0607 45.8663 56.3156 63.4689 90.0331 100.8938 112.5014 114.1988 132.5503 154.8732 178.4941 191.5818 224.9184 226.8302 230.8728 261.5683 275.9499 297.6284 333.9966 369.1167 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