Gaussian 09 GINC-KIMIK2025 CBGUSER 000028469 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.13909999999998 0 1 AuxInfo=1/0/N:13,11,9,12,7,10,8,6,5,4,3,2,1/rA:41CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s1;s6;s1;s8;s7;s10;s12;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29680.inp" -scrdir="/scratch/" chk=000028469.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000028469 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 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 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 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 (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 1 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 9 10 10 10 11 11 11 12 12 12 13 13 13 2 7 9 14 3 15 16 4 17 18 5 19 20 6 21 22 8 23 24 11 25 26 10 27 28 29 30 31 12 32 33 34 35 36 13 37 38 39 40 41 1.5449 1.5412 1.5342 1.0977 1.5334 1.098 1.0958 1.5298 1.0968 1.0957 1.5305 1.0966 1.0967 1.5305 1.0968 1.0969 1.53 1.0966 1.0967 1.523 1.0968 1.0971 1.5317 1.097 1.0971 1.0956 1.0951 1.0939 1.5306 1.0975 1.0976 1.0944 1.0936 1.0951 1.5206 1.0963 1.0964 1.0944 1.0947 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 7 7 9 1 1 1 3 3 15 2 2 2 4 4 17 3 3 3 5 5 19 4 4 4 6 6 21 5 5 5 8 8 23 1 1 1 11 11 25 6 6 6 10 10 27 1 1 1 29 29 30 8 8 8 12 12 32 7 7 7 34 34 35 10 10 10 13 13 37 12 12 12 39 39 40 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 9 14 9 14 14 3 15 16 15 16 16 4 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 8 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 29 30 31 30 31 31 12 32 33 32 33 33 34 35 36 35 36 36 13 37 38 37 38 38 39 40 41 40 41 41 111.7574 108.7487 108.4885 111.8014 108.0034 107.9148 116.3558 109.2956 109.1328 108.9955 106.4207 106.1426 113.5846 109.1608 109.3847 109.3057 108.2738 106.9157 111.2151 109.6187 109.4028 109.8402 109.494 107.1809 111.3291 109.6142 109.5363 109.6582 109.4501 107.1592 111.2196 109.726 109.6219 109.5656 109.4328 107.1864 113.8719 110.0054 108.6851 109.0659 108.3038 106.6449 113.4402 109.5041 109.1735 108.9742 108.7766 106.7535 110.3209 111.3879 111.7128 107.7696 106.9274 108.5376 115.742 108.483 108.7203 108.7993 108.4027 106.2915 111.1864 111.8069 109.8223 108.7843 107.9648 107.118 113.5799 109.2325 109.1675 109.0065 108.8008 106.8342 110.8755 110.8947 110.3475 108.2853 108.1754 108.1646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 9 9 9 14 14 14 2 2 2 9 9 9 14 14 14 2 2 2 7 7 7 14 14 14 1 1 1 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 1 1 1 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 8 8 8 32 32 32 33 33 33 10 10 10 37 37 37 38 38 38 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 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 15 16 3 15 16 3 15 16 11 25 26 11 25 26 11 25 26 29 30 31 29 30 31 29 30 31 4 17 18 4 17 18 4 17 18 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 8 23 24 8 23 24 8 23 24 10 27 28 10 27 28 10 27 28 34 35 36 34 35 36 34 35 36 12 32 33 12 32 33 12 32 33 13 37 38 13 37 38 13 37 38 39 40 41 39 40 41 39 40 41 173.6566 -62.4029 53.2717 -62.4428 61.4976 177.1722 54.6873 178.6278 -65.6976 -59.861 62.9096 179.3278 177.973 -59.2564 57.1619 59.3955 -177.8339 -61.4157 -175.6289 -55.9885 65.5771 -51.7545 67.8859 -170.5485 66.8757 -173.4839 -51.9183 -176.9959 -54.7475 61.9192 58.9093 -178.8423 -62.1756 -55.1697 67.0788 -176.2545 -175.9471 62.3931 -54.8665 61.8846 -59.7752 -177.0348 -54.2416 -175.9014 66.839 178.5083 -59.989 57.3196 -59.961 61.5417 178.8503 57.4812 178.9839 -63.7075 -178.6672 59.9431 -57.5142 59.8557 -61.534 -178.9913 -57.4282 -178.8179 63.7248 179.0706 -58.9556 57.5909 -59.446 62.5278 179.0743 57.8068 179.7807 -63.6728 -50.8937 70.9125 -170.3224 -174.1771 -52.3708 66.3942 70.1304 -168.0633 -49.2983 -176.4499 60.9761 -54.2111 61.2817 -61.2923 -176.4795 -54.7483 -177.3223 67.4905 -177.7834 60.3041 -56.1827 -55.3769 -177.2894 66.2238 59.8093 -62.1032 -178.59 -60.1251 60.2076 -179.9593 61.9129 -177.7544 -57.9213 178.07 -61.5973 58.2358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 246 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= 9045 NPrTT= 43722 LenC2= 7481 LenP2D= 23635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.18D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00149 0.00312 0.00331 0.00336 0.00353 0.00362 0.00365 0.00366 0.00378 0.00384 0.00491 0.03402 0.03436 0.03443 0.03448 0.03449 0.03454 0.03470 0.03505 0.03536 0.03539 0.04616 0.04754 0.04776 0.04804 0.04807 0.04810 0.04816 0.04853 0.04893 0.05073 0.05101 0.05401 0.05511 0.05536 0.05546 0.05597 0.05647 0.08381 0.08433 0.08458 0.08466 0.08473 0.08480 0.08489 0.08732 0.08820 0.12169 0.12271 0.12295 0.12299 0.12302 0.12309 0.12324 0.12417 0.12489 0.15902 0.15932 0.15998 0.16000 0.16001 0.16010 0.16015 0.16117 0.16486 0.17319 0.18006 0.21348 0.21832 0.21905 0.21910 0.21962 0.22124 0.22600 0.23652 0.24945 0.28860 0.29019 0.29120 0.29305 0.29376 0.29407 0.29445 0.29733 0.29833 0.30499 0.30831 0.32889 0.33863 0.33928 0.33955 0.33978 0.34007 0.34017 0.34022 0.34027 0.34044 0.34050 0.34052 0.34059 0.34062 0.34087 0.34090 0.34121 0.34200 0.34210 0.34226 0.34267 0.34295 0.34301 0.34310 0.34347 0.34439 0.34598 0.34718 0.39233 RFO step: Lambda=-5.98891033D-09. 1 2 3 0.00454082 0.00001067 0.00000000 0.00000837 0.00000001 0.00000001 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 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 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 2.93418 2.93873 2.92648 2.10318 2.92280 2.10050 2.09532 2.92137 2.09903 2.09474 2.92014 2.09844 2.09835 2.92058 2.09824 2.09823 2.92044 2.09828 2.09817 2.92023 2.09842 2.09630 2.92056 2.09829 2.09829 2.09073 2.09367 2.08727 2.92126 2.09834 2.09831 2.09172 2.08818 2.08962 2.91815 2.09626 2.09633 2.09110 2.09109 2.08949 1.95087 1.94850 1.88024 1.91780 1.87771 1.88578 2.00597 1.89764 1.90488 1.90748 1.88619 1.85592 1.96937 1.90611 1.92216 1.90554 1.90098 1.85620 1.98014 1.90571 1.90687 1.90715 1.90683 1.85283 1.97808 1.90699 1.90708 1.90676 1.90725 1.85355 1.97967 1.90599 1.90705 1.90686 1.90670 1.85333 2.00570 1.89835 1.89102 1.91263 1.89711 1.85287 1.97867 1.90693 1.90699 1.90651 1.90700 1.85357 1.93647 1.92929 1.95518 1.87990 1.87865 1.88152 1.97895 1.90757 1.90831 1.90586 1.90555 1.85340 1.93500 1.95446 1.93698 1.87960 1.88011 1.87455 1.97217 1.90484 1.90503 1.91207 1.91189 1.85409 1.93662 1.93633 1.94765 1.87752 1.88139 1.88154 3.04104 -1.09820 0.91936 -1.08599 1.05795 3.07550 0.98177 3.12571 -1.13992 -1.14013 1.01093 3.01783 2.96968 -1.16245 0.84445 0.92066 3.07172 -1.20457 -3.12711 -1.04272 1.05603 -0.95236 1.13203 -3.05241 1.09162 -3.10717 -1.00843 -3.02470 -0.90208 1.13021 1.11983 -3.04074 -1.00845 -0.89288 1.22973 -3.02116 -3.12048 1.03103 -0.98838 1.03977 -1.09191 -3.11131 -0.98031 -3.11198 1.15180 -3.11916 -0.98846 1.03264 -0.98829 1.14241 -3.11967 1.03190 -3.12059 -1.09949 -3.13117 1.02084 -0.99942 1.02119 -1.10998 -3.13024 -0.99988 -3.13105 1.13187 -3.12754 -0.99680 1.02424 -0.99685 1.13389 -3.12825 1.02371 -3.12875 -1.10770 -0.98113 1.11863 -3.06987 -3.12455 -1.02479 1.06990 1.14079 -3.04264 -0.94795 -3.13497 1.01765 -1.00427 1.01725 -1.11331 -3.13524 -1.00357 -3.13413 1.12712 -3.13623 1.01502 -1.00439 -1.00472 -3.13665 1.12712 1.01472 -1.11721 -3.13662 -1.04242 1.04370 -3.14096 1.08545 -3.11162 -1.01308 3.11278 -1.08429 1.01424 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00187 -0.00191 -0.00185 -0.00184 -0.00189 -0.00218 -0.00216 -0.00218 -0.00212 -0.00211 -0.00213 -0.00212 -0.00210 -0.00212 -0.00174 -0.00175 -0.00168 -0.00173 -0.00174 -0.00166 -0.00172 -0.00173 -0.00166 -0.00085 -0.00085 -0.00091 -0.00083 -0.00083 -0.00089 -0.00089 -0.00089 -0.00095 -0.00088 -0.00087 -0.00079 -0.00085 -0.00084 -0.00076 -0.00080 -0.00079 -0.00071 0.00009 0.00007 0.00008 0.00010 0.00008 0.00010 0.00000 -0.00002 -0.00001 -0.00073 -0.00082 -0.00073 -0.00068 -0.00077 -0.00068 -0.00077 -0.00086 -0.00077 -0.00050 -0.00047 -0.00049 -0.00048 -0.00045 -0.00047 -0.00044 -0.00041 -0.00043 -0.00008 -0.00010 -0.00007 -0.00012 -0.00013 -0.00010 -0.00011 -0.00012 -0.00010 0.00030 0.00029 0.00031 0.00029 0.00029 0.00030 0.00032 0.00032 0.00033 2.93424 2.93880 2.92640 2.10317 2.92275 2.10049 2.09532 2.92135 2.09902 2.09475 2.92010 2.09845 2.09835 2.92053 2.09824 2.09825 2.92041 2.09829 2.09818 2.92027 2.09841 2.09628 2.92056 2.09829 2.09829 2.09071 2.09368 2.08727 2.92128 2.09833 2.09829 2.09171 2.08819 2.08961 2.91814 2.09625 2.09632 2.09110 2.09108 2.08948 1.95068 1.94852 1.88033 1.91787 1.87767 1.88584 2.00602 1.89757 1.90491 1.90748 1.88616 1.85592 1.96940 1.90607 1.92218 1.90556 1.90095 1.85619 1.98021 1.90570 1.90685 1.90713 1.90685 1.85278 1.97807 1.90697 1.90713 1.90677 1.90727 1.85349 1.97976 1.90598 1.90707 1.90681 1.90672 1.85326 2.00543 1.89836 1.89115 1.91280 1.89709 1.85288 1.97866 1.90692 1.90705 1.90650 1.90698 1.85356 1.93649 1.92929 1.95522 1.87989 1.87865 1.88146 1.97895 1.90756 1.90833 1.90585 1.90555 1.85341 1.93487 1.95447 1.93711 1.87959 1.88011 1.87455 1.97218 1.90482 1.90499 1.91208 1.91192 1.85410 1.93662 1.93635 1.94765 1.87750 1.88138 1.88154 3.03828 -1.10098 0.91656 -1.08880 1.05513 3.07267 0.97910 3.12304 -1.14261 -1.14335 1.00775 3.01473 2.96652 -1.16557 0.84142 0.91742 3.06851 -1.20769 -3.12880 -1.04440 1.05430 -0.95424 1.13017 -3.05432 1.08977 -3.10901 -1.01032 -3.02687 -0.90424 1.12803 1.11771 -3.04285 -1.01058 -0.89500 1.22763 -3.02328 -3.12222 1.02928 -0.99006 1.03804 -1.09364 -3.11298 -0.98203 -3.11371 1.15014 -3.12000 -0.98931 1.03173 -0.98911 1.14158 -3.12057 1.03101 -3.12148 -1.10044 -3.13205 1.01997 -1.00021 1.02034 -1.11082 -3.13100 -1.00068 -3.13184 1.13117 -3.12745 -0.99673 1.02433 -0.99674 1.13397 -3.12816 1.02370 -3.12877 -1.10771 -0.98186 1.11780 -3.07060 -3.12522 -1.02556 1.06922 1.14002 -3.04350 -0.94872 -3.13547 1.01718 -1.00476 1.01677 -1.11376 -3.13571 -1.00402 -3.13455 1.12669 -3.13632 1.01493 -1.00446 -1.00484 -3.13678 1.12702 1.01461 -1.11733 -3.13672 -1.04212 1.04399 -3.14065 1.08575 -3.11133 -1.01278 3.11310 -1.08397 1.01457 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.022050 0.004541 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.859776e-08 Optimization completed on the basis of negligible forces. -- 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 1 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 9 10 10 10 11 11 11 12 12 12 13 13 13 2 7 9 14 3 15 16 4 17 18 5 19 20 6 21 22 8 23 24 11 25 26 10 27 28 29 30 31 12 32 33 34 35 36 13 37 38 39 40 41 1.5527 1.5551 1.5486 1.113 1.5467 1.1115 1.1088 1.5459 1.1108 1.1085 1.5453 1.1104 1.1104 1.5455 1.1103 1.1103 1.5454 1.1104 1.1103 1.5453 1.1104 1.1093 1.5455 1.1104 1.1104 1.1064 1.1079 1.1045 1.5459 1.1104 1.1104 1.1069 1.105 1.1058 1.5442 1.1093 1.1093 1.1066 1.1066 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 7 7 9 1 1 1 3 3 15 2 2 2 4 4 17 3 3 3 5 5 19 4 4 4 6 6 21 5 5 5 8 8 23 1 1 1 11 11 25 6 6 6 10 10 27 1 1 1 29 29 30 8 8 8 12 12 32 7 7 7 34 34 35 10 10 10 13 13 37 12 12 12 39 39 40 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 9 14 9 14 14 3 15 16 15 16 16 4 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 8 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 29 30 31 30 31 31 12 32 33 32 33 33 34 35 36 35 36 36 13 37 38 37 38 38 39 40 41 40 41 41 111.7765 111.6409 107.7298 109.8821 107.5847 108.0474 114.9333 108.7269 109.1413 109.2904 108.0706 106.3364 112.8366 109.2121 110.1319 109.1792 108.9179 106.3522 113.4537 109.1891 109.2556 109.2718 109.2531 106.1591 113.3356 109.2626 109.2675 109.2492 109.2772 106.2008 113.4267 109.205 109.2657 109.2549 109.2461 106.1878 114.9182 108.7676 108.3475 109.5859 108.6966 106.1615 113.3692 109.2591 109.2623 109.235 109.2632 106.202 110.9517 110.54 112.0233 107.7101 107.6386 107.803 113.3854 109.2959 109.338 109.1979 109.1801 106.1918 110.8676 111.982 110.981 107.6932 107.7223 107.4037 112.9971 109.1392 109.1501 109.5533 109.5433 106.2316 110.9602 110.9435 111.5922 107.5738 107.7956 107.8041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 7 7 7 9 9 9 14 14 14 2 2 2 9 9 9 14 14 14 2 2 2 7 7 7 14 14 14 1 1 1 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 1 1 1 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 8 8 8 32 32 32 33 33 33 10 10 10 37 37 37 38 38 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 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 3 15 16 3 15 16 3 15 16 11 25 26 11 25 26 11 25 26 29 30 31 29 30 31 29 30 31 4 17 18 4 17 18 4 17 18 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 8 23 24 8 23 24 8 23 24 10 27 28 10 27 28 10 27 28 34 35 36 34 35 36 34 35 36 12 32 33 12 32 33 12 32 33 13 37 38 13 37 38 13 37 38 39 40 41 39 40 41 39 40 174.2389 -62.9223 52.6752 -62.2228 60.6159 176.2134 56.2514 179.0902 -65.3123 -65.3245 57.9221 172.909 170.1499 -66.6035 48.3834 52.7498 175.9964 -69.0168 -179.1704 -59.7433 60.5058 -54.5664 64.8607 -174.8902 62.5451 -178.0278 -57.7787 -173.3023 -51.6855 64.7563 64.1615 -174.2217 -57.7799 -51.1584 70.4584 -173.0997 -178.7903 59.0737 -56.6298 59.5743 -62.5617 -178.2652 -56.1675 -178.3035 65.993 -178.7146 -56.6348 59.166 -56.6246 65.4552 -178.744 59.1235 -178.7967 -62.9959 -179.4028 58.4899 -57.2624 58.51 -63.5974 -179.3496 -57.2888 -179.3962 64.8516 -179.1947 -57.1127 58.6847 -57.1151 64.9669 -179.2357 58.654 -179.264 -63.4666 -56.2145 64.0927 -175.8906 -179.0234 -58.7161 61.3006 65.3625 -174.3303 -54.3135 -179.6207 58.3073 -57.5407 58.2839 -63.7881 -179.6361 -57.5006 -179.5726 64.5794 -179.693 58.1566 -57.5474 -57.5664 -179.7167 64.5792 58.1392 -64.0111 -179.7152 -59.7261 59.7996 -179.9635 62.1919 -178.2824 -58.0455 178.349 -62.1253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:13,11,9,12,7,10,8,6,5,4,3,2,1/rA:41CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s1;s6;s1;s8;s7;s10;s12;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.544901 0.000000 2.615622 1.533418 0.000000 3.971735 2.562949 1.529780 0.000000 5.140821 3.909648 2.525300 1.530492 0.000000 6.461944 5.088411 3.886471 2.527593 1.530477 0.000000 1.541245 2.554872 3.958481 5.110326 6.440474 7.637689 0.000000 7.665348 6.400233 5.050320 3.886731 2.525511 1.529969 8.946900 0.000000 1.534243 2.502859 3.089243 4.502163 5.422321 6.813932 2.546713 7.862883 0.000000 8.998616 7.645133 6.399350 5.086621 3.908130 2.559595 10.196296 1.531746 9.251735 0.000000 2.568081 3.073457 4.463285 5.365707 6.769526 7.822973 1.523044 9.201466 3.920875 10.356277 0.000000 10.254615 8.973673 7.640989 6.438857 5.117732 3.950077 11.525805 2.593356 10.395418 1.530599 11.747365 0.000000 11.544562 10.195943 8.940082 7.638512 6.431924 5.111574 12.747295 3.943628 11.745084 2.552877 12.888113 1.520635 0.000000 1.097746 2.160407 2.818214 4.230992 5.243266 6.626556 2.150888 7.739957 2.143615 9.121324 2.789920 10.324622 11.650454 0.000000 2.171049 1.098024 2.157107 2.793678 4.183181 5.193650 2.809669 6.554740 2.740790 7.702691 3.452738 9.061222 10.221566 3.066585 0.000000 2.167277 1.095758 2.121799 2.723102 4.162392 5.166496 2.734174 6.558626 3.454455 7.705177 2.657740 9.097688 10.242882 2.518067 1.753674 0.000000 2.826090 2.158357 1.096839 2.157024 2.774766 4.195369 4.217923 5.202798 3.421530 6.608647 4.581848 7.771622 9.112486 2.584668 3.060802 2.486756 0.000000 2.882560 2.160367 1.095680 2.142868 2.697114 4.121489 4.319006 5.096503 2.768196 6.503290 5.122371 7.631091 8.989087 3.180585 2.495421 3.034995 1.761512 0.000000 4.259123 2.829166 2.160853 1.096606 2.164302 2.769943 5.213190 4.194192 5.098574 5.235120 5.149127 6.654179 7.749865 4.409870 3.176836 2.540810 2.484415 3.052514 0.000000 4.245221 2.767662 2.158128 1.096652 2.159921 2.744893 5.220247 4.161394 4.651421 5.189310 5.553008 6.584613 7.690383 4.749047 2.548043 3.005278 3.061515 2.512557 1.765123 0.000000 5.274405 4.217301 2.764199 2.161546 1.096773 2.162094 6.632230 2.763987 5.631969 4.200395 6.883351 5.264178 6.629111 5.145542 4.733305 4.389569 2.561123 3.027299 2.504494 3.065999 0.000000 5.239651 4.159575 2.741768 2.160676 1.096941 2.159560 6.617724 2.741479 5.202230 4.174097 7.175048 5.203363 6.589251 5.413507 4.323841 4.662719 3.101055 2.453058 3.068498 2.512582 1.765243 0.000000 6.665232 5.249028 4.192777 2.768045 2.162818 1.096583 7.731413 2.160324 7.242986 2.801589 7.700808 4.255372 5.239551 6.764522 5.430132 5.094859 4.389409 4.674807 2.557694 3.085324 2.503372 3.066661 0.000000 6.618515 5.180348 4.162665 2.747160 2.161594 1.096723 7.695452 2.158731 6.899066 2.786889 7.936675 4.208834 5.214006 6.954431 5.051320 5.306691 4.714420 4.314835 3.088573 2.507499 3.067599 2.513336 1.765224 0.000000 2.175988 2.823079 4.291083 5.290369 6.673148 7.774905 1.096766 9.125909 2.787808 10.309324 2.147992 11.664623 12.839441 3.064432 2.633296 3.095254 4.788867 4.547010 5.467310 5.169687 7.031266 6.784806 7.920585 7.676906 0.000000 2.159280 3.492733 4.761936 6.039611 7.283658 8.559460 1.097104 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7.909734 1.095116 9.223280 4.292109 10.388177 11.687932 3.066913 2.504130 3.723551 4.004213 2.955634 5.262784 4.472171 5.957947 5.247566 7.318003 6.735203 2.680405 3.205608 8.206505 7.675112 1.769712 0.000000 2.189128 2.806269 2.806479 4.236087 4.876685 6.336357 3.500935 7.228726 1.093890 8.674090 4.740237 9.719168 11.120788 2.448938 3.178253 3.810249 3.007895 2.221879 4.957211 4.516427 5.001241 4.532512 6.858279 6.514335 3.827004 3.715259 7.317449 6.977200 1.759190 1.776960 0.000000 9.169950 7.779083 6.610459 5.233025 4.208991 2.797790 10.294630 2.148630 9.595157 1.097491 10.292576 2.151714 2.754855 9.242306 7.894150 7.684201 6.748602 6.886368 5.149313 5.405746 4.389873 4.718919 2.592345 3.134609 10.450661 11.238209 2.474583 3.050849 10.643807 9.620704 9.081397 0.000000 9.080638 7.671662 6.541226 5.163228 4.170115 2.749101 10.203906 2.151785 9.292562 1.097607 10.399792 2.146672 2.782873 9.331540 7.572815 7.758059 6.921085 6.607140 5.365420 5.031166 4.707518 4.355963 3.074943 2.523736 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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 1.17433 0.81412 0.72542 0.54153 0.86091 0.85639 0.90101 0.02103 -0.01216 0.11711 1.17427 0.81415 0.72380 0.62255 0.86555 0.90427 0.90127 0.04387 0.18245 0.19461 1.17425 0.81417 0.72404 0.60806 0.86858 0.90094 0.90667 0.04616 0.17728 0.18736 1.17426 0.81418 0.72465 0.60555 0.86875 0.89527 0.91004 0.04806 0.16609 0.19552 1.17427 0.81419 0.72527 0.60237 0.86860 0.89489 0.90961 0.04964 0.16273 0.19552 1.17427 0.81419 0.72530 0.60206 0.86834 0.89565 0.90976 0.04911 0.16432 0.19524 1.17428 0.81421 0.72645 0.60549 0.88944 0.86961 0.91060 0.15382 0.06670 0.18340 1.17427 0.81419 0.72535 0.60174 0.86771 0.89597 0.90961 0.04494 0.16244 0.19055 1.17423 0.81429 0.72625 0.69366 0.92365 0.88347 0.91417 0.23628 0.15712 0.23277 1.17427 0.81421 0.72622 0.59594 0.86700 0.89379 0.91044 0.03581 0.15828 0.18098 1.17421 0.81434 0.72652 0.67234 0.92386 0.88365 0.91681 0.23443 0.14710 0.22439 1.17426 0.81426 0.72618 0.58813 0.86260 0.89645 0.91545 0.04751 0.15753 0.18889 1.17422 0.81433 0.72695 0.66886 0.89263 0.91094 0.91903 0.16615 0.20357 0.22162 0.52200 0.28351 0.51868 0.28625 0.52224 0.26797 0.51941 0.28364 0.52154 0.27032 0.51958 0.27811 0.51935 0.28192 0.51957 0.27717 0.51938 0.28046 0.51943 0.27867 0.51936 0.28089 0.51862 0.28130 0.51975 0.28050 0.51939 0.28305 0.51921 0.28786 0.51599 0.27184 0.51511 0.27509 0.51723 0.25816 0.51905 0.29151 0.51907 0.29190 0.51538 0.27325 0.51717 0.25982 0.51560 0.26895 0.51954 0.28155 0.51953 0.28251 0.51566 0.27316 0.51553 0.27302 0.51598 0.26672 -0.0725 -0.0012 0.0790 0.1073 -88.5739 -87.7153 -85.4490 -0.5452 -0.0325 0.6560 -1.3278 -0.4693 1.7971 -0.5452 -0.0325 0.6560 -22.1200 -0.7809 0.8372 3.3045 -5.0543 5.3662 -0.7513 -0.3217 0.9967 4.1583 -10054.0254 -572.4299 -203.0470 -41.7082 18.5282 1.9073 1.8354 0.5222 1.4145 -1774.9885 -1679.9954 -133.4763 2.5853 3.1674 1.2650 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:13,11,9,12,7,10,8,6,5,4,3,2,1/rA:41CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s1;s6;s1;s8;s7;s10;s12;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.552699 0.000000 2.613020 1.546678 0.000000 3.980430 2.576441 1.545924 0.000000 5.195319 3.963129 2.584440 1.545272 0.000000 6.531060 5.158756 3.967039 2.582342 1.545507 0.000000 1.555109 2.573095 3.977507 5.139064 6.506876 7.717516 0.000000 7.778049 6.508775 5.168231 3.966361 2.583821 1.545428 9.065756 0.000000 1.548627 2.565670 3.140490 4.596393 5.576755 7.006338 2.540602 8.107356 0.000000 9.100353 7.741694 6.514186 5.165298 3.966889 2.582959 10.298328 1.545495 9.508929 0.000000 2.613691 3.177524 4.564809 5.475298 6.892014 7.949112 1.545321 9.350978 3.946552 10.474965 0.000000 10.360868 9.075643 7.751744 6.513278 5.167372 3.966846 11.635035 2.583562 10.664320 1.545862 11.861306 0.000000 11.670016 10.318391 9.076140 7.742019 6.508496 5.159686 12.873685 3.962027 12.040446 2.576733 13.016561 1.544221 0.000000 1.112957 2.168421 2.812301 4.211302 5.267381 6.645372 2.168599 7.803681 2.169065 9.161384 2.784540 10.362125 11.701500 0.000000 2.180504 1.111535 2.182570 2.854321 4.275304 5.327334 2.827067 6.720416 2.801249 7.871905 3.585052 9.241972 10.428567 3.085336 0.000000 2.183884 1.108798 2.164616 2.731354 4.197416 5.196075 2.750341 6.622713 3.516464 7.737666 2.766846 9.133945 10.293154 2.525742 1.777153 0.000000 2.799931 2.180976 1.110759 2.179889 2.825582 4.256211 4.222718 5.297239 3.414771 6.694981 4.661031 7.840123 9.208024 2.541920 3.096154 2.561596 0.000000 2.913140 2.191151 1.108489 2.174809 2.793926 4.246615 4.359480 5.269837 2.851683 6.685843 5.238702 7.816905 9.198946 3.230387 2.507667 3.087910 1.776467 0.000000 4.227587 2.810912 2.179786 1.110447 2.180287 2.801141 5.195284 4.250375 5.153076 5.271604 5.208598 6.686106 7.808437 4.340472 3.217080 2.506113 2.523074 3.090667 0.000000 4.283975 2.792675 2.180611 1.110397 2.180008 2.820373 5.276269 4.256807 4.788508 5.293838 5.696109 6.697183 7.831230 4.764298 2.618336 3.008143 3.095619 2.542389 1.775499 0.000000 5.289771 4.253414 2.803552 2.180089 1.110342 2.180122 6.664580 2.817334 5.721272 4.253800 6.971140 5.289081 6.687826 5.127094 4.807256 4.429460 2.588474 3.094520 2.544454 3.095596 0.000000 5.354727 4.253860 2.823399 2.180149 1.110336 2.180481 6.742878 2.808233 5.421564 4.256297 7.352434 5.282946 6.690474 5.512836 4.437028 4.737398 3.172834 2.576591 3.095843 2.527473 1.775851 0.000000 6.678869 5.278574 4.249683 2.814669 2.179561 1.110360 7.751879 2.180140 7.377574 2.805416 7.764564 4.252369 5.270571 6.717689 5.534674 5.080983 4.430027 4.776454 2.575902 3.155953 2.530747 3.095483 0.000000 6.723407 5.269764 4.257618 2.806001 2.180309 1.110306 7.809761 2.179986 7.143228 2.817290 8.097475 4.256232 5.282676 7.011185 5.205235 5.340195 4.792520 4.456158 3.110148 2.587438 3.095736 2.540583 1.775690 0.000000 2.182338 2.786831 4.268223 5.275633 6.703799 7.825710 1.110438 9.220585 2.821201 10.392424 2.184388 11.766599 12.958794 3.084287 2.583777 3.037914 4.763656 4.548494 5.402118 5.176719 7.034066 6.874337 7.912452 7.759835 0.000000 2.176004 3.514671 4.779820 6.071681 7.356683 8.646967 1.109312 9.936263 2.665018 11.226086 2.172007 12.517051 13.800699 2.540516 3.785032 3.793843 4.905308 5.019050 6.188610 6.252508 7.440462 7.512315 8.724178 8.777279 1.774653 0.000000 7.839392 6.688961 5.277864 4.253631 2.806571 2.180202 9.179754 1.110369 8.201266 2.179948 9.413179 2.814834 4.251332 7.708013 7.069760 6.775314 5.171492 5.427418 4.453264 4.790173 2.583180 3.118691 2.540917 3.095608 9.463399 9.997407 0.000000 7.889700 6.691743 5.296672 4.255617 2.818903 2.180242 9.238885 1.110367 8.006137 2.180312 9.697486 2.809152 4.250972 7.978533 6.823007 6.978831 5.499393 5.163170 4.786221 4.440846 3.153375 2.586700 3.095761 2.530587 9.345034 10.055512 1.775912 0.000000 2.201730 3.530889 4.152612 5.648280 6.588781 8.048958 2.751448 9.108836 1.106366 10.537569 4.161622 11.657498 13.058104 2.533545 3.808844 4.361718 4.253720 3.874101 6.151992 5.886365 6.638401 6.421052 8.402229 8.227789 3.148421 2.405846 9.138311 8.994080 0.000000 2.197665 2.819639 3.504768 4.768730 5.804649 7.136903 2.829877 8.277959 1.107925 9.618011 4.316837 10.804820 12.136171 3.098200 2.598799 3.810312 4.064697 3.095003 5.403332 4.702311 6.144186 5.560521 7.573905 7.102934 2.658577 3.035866 8.513026 8.110547 1.788101 0.000000 2.213836 2.846871 2.831009 4.295222 5.005747 6.498172 3.518313 7.449919 1.104534 8.909352 4.796404 9.965835 11.391695 2.517505 3.191994 3.869702 2.993026 2.267885 4.996005 4.600482 5.076378 4.719436 6.973187 6.716071 3.848293 3.686615 7.489007 7.267366 1.784549 1.787680 0.000000 9.204982 7.821891 6.688321 5.286176 4.252971 2.815399 10.323314 2.180754 9.783399 1.110393 10.334850 2.179805 2.800546 9.209883 8.015902 7.661107 6.802170 7.032463 5.156516 5.484494 4.438019 4.788797 2.580629 3.149542 10.458993 11.283899 2.533211 3.096243 10.806620 9.946226 9.258126 0.000000 9.243234 7.818663 6.699069 5.282211 4.258035 2.810064 10.370163 2.181288 9.617025 1.110377 10.587825 2.179563 2.804763 9.433555 7.792764 7.835044 7.051689 6.827718 5.439859 5.175206 4.791074 4.459371 3.121257 2.587772 10.345599 11.330267 3.096360 2.539636 10.681929 9.600043 9.077565 1.775820 0.000000 2.858240 3.543393 4.694870 5.663500 6.957991 8.058437 2.198140 9.382857 4.222821 10.541466 1.106891 11.872372 13.057162 2.574942 4.215315 3.088730 4.525125 5.423277 5.329723 6.082170 6.860323 7.472140 7.820205 8.352506 3.110095 2.556503 9.314666 9.774754 4.335130 4.830544 4.934074 10.357858 10.767569 0.000000 2.934281 2.917925 4.279958 4.905961 6.373311 7.274356 2.210757 8.728852 4.380277 9.751194 1.105017 11.183652 12.264734 3.195177 3.249847 2.200334 4.484919 5.089328 4.498485 5.061216 6.532593 6.936795 7.005718 7.371230 2.542749 3.107105 8.851312 9.148996 4.828785 4.646283 5.129921 9.552999 9.822011 1.785984 0.000000 3.563907 4.185547 5.627856 6.498133 7.947382 8.958309 2.198740 10.388431 4.727924 11.471747 1.105780 12.883479 14.003533 3.786169 4.429142 3.775014 5.763267 6.261317 6.205432 6.632016 8.060237 8.401774 8.746287 9.049972 2.544671 2.485941 10.479380 10.741274 4.790877 4.981516 5.673332 11.306814 11.542883 1.786931 1.781787 0.000000 10.442886 9.204814 7.836123 6.690429 5.287452 4.251618 11.767541 2.811996 10.585838 2.178225 12.133379 1.109291 2.182146 10.493487 9.312710 9.392174 7.977775 7.743802 7.035877 6.811004 5.476333 5.167471 4.783916 4.440505 11.860499 12.609520 3.141361 2.580807 11.566785 10.674337 9.829227 3.093541 2.531329 12.182463 11.511011 13.166267 0.000000 10.404769 9.203964 7.822592 6.690267 5.279045 4.252593 11.722655 2.807421 10.732097 2.178397 11.910437 1.109330 2.182047 10.288312 9.496999 9.244791 7.753277 7.919800 6.816896 7.046256 5.165137 5.448935 4.449063 4.788213 11.956247 12.563805 2.581996 3.124375 11.676646 10.981924 9.990505 2.535660 3.093500 11.818797 11.280153 12.957239 1.774564 0.000000 11.821713 10.417058 9.249043 7.861028 6.728110 5.316921 12.972256 4.285595 12.164544 2.842900 13.148947 2.198096 1.106564 11.954723 10.410319 10.407928 9.508327 9.340534 7.964004 7.793062 7.077373 6.857704 5.485381 5.205662 12.962830 13.926088 4.816458 4.477665 13.212952 12.160904 11.560751 3.160576 2.617939 13.280838 12.362887 14.103603 2.548502 3.108340 0.000000 11.787917 10.416445 9.237558 7.861035 6.721481 5.317863 12.931452 4.282528 12.292803 2.843214 12.942451 2.197879 1.106556 11.773936 10.576709 10.274517 9.319569 9.487827 7.770249 8.000977 6.837831 7.073445 5.194379 5.507339 13.051236 13.884556 4.469356 4.813328 13.309778 12.433453 11.698937 2.613755 3.168248 12.946146 12.147179 13.907715 3.108233 2.547685 1.785600 0.000000 12.554466 11.245846 9.947782 8.673527 7.364499 6.100404 13.805330 4.782648 12.863385 3.540673 13.982445 2.205426 1.105712 12.551963 11.379827 11.260202 10.031024 10.013688 8.782619 8.798975 7.469810 7.467732 6.262973 6.270881 13.914707 14.704166 4.942051 4.938998 13.858694 12.979406 12.159264 3.818212 3.820844 13.990476 13.261223 14.987318 2.530930 2.531211 1.787446 1.787537 0.000000 2.7055761 0.1419254 0.1372571 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= 176 176 176 176 176 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 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= 9045 NPrTT= 43722 LenC2= 7419 LenP2D= 23400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.25D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 175 175 176 176 176 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -510.987388741649 -511.140094442870 -0.152705701221 -511.442012907363 -0.301918464492 -511.442041099475 -0.000028192112 -511.442930687448 -0.000889587973 -511.442935820640 -0.000005133192 -511.442992060827 -0.000056240187 -511.442992124610 -0.000000063783 -511.442992209975 -0.000000085365 -511.442992219555 -0.000000009580 -511.442992219861 -0.000000000306 -511.442992219904 -0.000000000043 -511.442992219916 -0.000000000012 -511.442992220 13 5.091532750518e+02 -2.743993584589e+03 9.437272883915e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626296. IVT= 124652 IEndB= 124652 NGot= 939524096 MDV= 788167309 LenX= 788167309 LenY= 788132272 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.85331390e-02 -4.72818228e-04 3.10954059e-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 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 0.009170013 -0.001921623 -0.009555796 0.000596899 0.006188880 0.005630131 -0.006103899 -0.001352253 -0.003431958 -0.003630591 -0.006669062 0.004774525 -0.000111799 0.009820090 -0.006002774 0.003523583 -0.007281331 0.005431795 0.002820449 -0.004108576 0.002701446 0.007085082 0.001042789 -0.001911501 -0.007211916 -0.001913956 0.004436387 -0.000047829 0.002587156 -0.001516235 -0.003640471 0.004272514 -0.001923795 -0.005633110 -0.002843214 0.002981502 0.002412396 0.000775378 -0.000663724 -0.000010466 0.001277125 0.009073208 -0.001198548 -0.000772219 -0.008422474 -0.001232834 0.008949201 0.001170753 -0.000177522 -0.000958204 0.008532608 0.001387572 -0.008229563 -0.001088148 0.000224477 0.007963504 0.001818401 0.000277323 0.001265481 -0.008074737 0.000034844 -0.001141833 0.007755901 -0.000041504 -0.007488617 -0.001978989 -0.000276290 0.007903129 0.001908833 -0.000320227 0.001206207 -0.007844919 0.000298922 -0.001888129 -0.008229928 -0.005762145 -0.005403278 0.001560914 -0.000586358 -0.001421450 0.008174800 -0.000905211 -0.008330766 -0.001891069 -0.006726813 -0.004455329 0.000775917 0.001216783 -0.000074874 -0.007395844 0.005417454 -0.003568783 0.001751114 0.000761329 0.008356858 0.002261165 -0.000403044 0.001895953 -0.008453695 0.001475509 0.001399455 0.007481040 0.005203183 0.004553131 -0.001342456 -0.006111259 0.004496038 -0.000407081 -0.000902335 -0.008211280 -0.002059279 -0.000511460 -0.002660550 0.008253310 0.001071781 0.001919008 -0.007478506 0.001258831 0.007069127 0.002224875 0.007309199 -0.002246135 0.000974284 0.009820090 0.004709727 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -511.449477488693 -511.449563709326 -0.000086220633 -511.449722519918 -0.000158810591 -511.449722677667 -0.000000157749 -511.449722681698 -0.000000004031 -511.449722701733 -0.000000020035 -511.449722701831 -0.000000000098 -511.449722701844 -0.000000000012 -511.449722702 8 5.084008699066e+02 -2.724114279332e+03 9.342463707916e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626296. IVT= 124652 IEndB= 124652 NGot= 939524096 MDV= 788167309 LenX= 788167309 LenY= 788132272 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= 17391 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 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 -9.891077 -9.883883 -9.882810 -9.881085 -9.881045 -9.880983 -9.880956 -9.880888 -9.880299 -9.878995 -9.875937 -9.875842 -9.873072 -0.731707 -0.721115 -0.701863 -0.674740 -0.649460 -0.629984 -0.593696 -0.561628 -0.542377 -0.514188 -0.507047 -0.502711 -0.485232 -0.423098 -0.410385 -0.399453 -0.386393 -0.380425 -0.372991 -0.368353 -0.361022 -0.353334 -0.345026 -0.340577 -0.325276 -0.320748 -0.309614 -0.304192 -0.300902 -0.294919 -0.290643 -0.280648 -0.277304 -0.272365 -0.270206 -0.268603 -0.266781 -0.264682 -0.259292 -0.243752 0.087008 0.089117 0.092601 0.094031 0.096012 0.107243 0.115109 0.123029 0.125654 0.135613 0.137943 0.142391 0.148946 0.152311 0.153488 0.160897 0.163267 0.167085 0.173636 0.175165 0.178473 0.180105 0.182249 0.186753 0.191967 0.197174 0.200527 0.202046 0.206570 0.210425 0.220253 0.222665 0.229647 0.234558 0.237186 0.245575 0.250494 0.252133 0.258224 0.264868 0.277555 0.282419 0.287797 0.297712 0.308481 0.311710 0.312720 0.314034 0.320445 0.328797 0.335340 0.339560 0.352668 0.364395 0.372016 0.374311 0.383543 0.391147 0.405749 0.419101 0.431901 0.436300 0.449634 0.455513 0.463188 0.483169 0.493129 0.500592 0.510909 0.512007 0.525117 0.536023 0.548083 0.564528 0.580412 0.588561 0.618699 0.645392 0.774065 0.834990 0.845289 0.868482 0.886235 0.915840 0.928124 0.964286 0.969438 0.975584 0.981831 0.996955 1.002746 1.018438 1.028153 1.036493 1.058102 1.064176 1.074459 1.081243 1.087790 1.093949 1.098415 1.107332 1.133062 1.136412 1.155465 1.159752 1.166541 1.174527 1.180502 1.191963 1.220689 1.236818 1.252661 1.292916 1.314719 1.325554 1.372123 1.397080 1.479367 1.563530 22.479099 22.523901 22.563957 22.592891 22.612164 22.631105 22.654044 22.668468 22.673893 22.684039 22.693544 22.699308 22.703720 15.959726 15.958936 15.958518 15.959582 15.958157 15.958077 15.957678 15.957376 15.957906 15.957693 15.957737 15.957699 15.957012 1.303596 1.316382 1.335797 1.360096 1.371051 1.386418 1.413923 1.400990 1.405940 1.365753 1.154637 1.235311 1.199141 0.813569 0.872851 0.908427 0.928144 0.989019 1.044725 0.982642 1.041707 1.052141 0.994278 1.142490 1.163712 1.043727 1.129502 1.216366 1.153118 1.139594 1.111763 1.189335 1.130947 1.184080 1.284854 1.130466 1.011411 1.074291 1.247572 1.514570 0.984781 1.022968 0.959488 0.980798 1.000060 0.997291 1.046885 1.037252 0.978601 1.092291 1.076494 1.060942 1.028323 0.997149 1.094820 1.267831 1.036842 0.973739 1.211875 1.011838 1.243300 1.076080 0.887481 1.048642 1.121084 1.095934 1.112847 1.093392 1.145581 1.144140 1.228544 1.258749 1.369538 1.303276 1.242771 1.595567 1.434491 1.412517 1.349618 1.452033 1.355600 1.272193 1.504491 1.415134 1.629160 1.147932 1.056494 1.378489 1.279262 1.521431 1.572096 1.654257 1.545184 1.469621 1.615529 1.701218 1.885780 1.641899 1.567736 2.312476 1.796230 2.260761 2.218180 1.629531 2.164342 1.822135 2.310245 2.384891 2.171251 2.244769 2.684467 2.085114 1.834980 1.430278 2.022721 1.502730 1.617117 1.978125 2.249911 2.098634 3.066853 2.928715 3.123888 3.041134 3.123516 3.134563 2.966519 3.039291 2.657124 3.008854 3.107770 3.055298 2.942638 2.641484 2.573409 2.925312 2.611541 2.615657 2.575026 2.614882 2.576709 2.624520 2.681136 2.566417 2.628308 2.624760 2.555944 2.545851 2.559615 2.566157 2.610791 2.646387 2.637009 2.670236 2.817659 2.758558 2.715363 2.736700 2.800433 2.843033 57.417611 57.416878 57.415880 57.412956 57.406959 57.404027 57.396028 57.389304 57.385145 57.379661 57.376972 57.373112 57.374918 5.084008699066D+02 PT1664.600S Wed May 3 22:26:52 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 0.000307 -0.426800 -0.407504 -0.402369 -0.397100 -0.398244 -0.393995 -0.386769 -0.755887 -0.356935 -0.717677 -0.371254 -0.698312 0.194491 0.195066 0.209790 0.196949 0.208140 0.202307 0.198727 0.203264 0.200166 0.201899 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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 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 -9.89108 -9.88388 -9.88281 -9.88108 -9.88104 -9.88098 -9.88096 -9.88089 -9.88030 -9.87900 -9.87594 -9.87584 -9.87307 -0.73171 -0.72111 -0.70186 -0.67474 -0.64946 -0.62998 -0.59370 -0.56163 -0.54238 -0.51419 -0.50705 -0.50271 -0.48523 -0.42310 -0.41039 -0.39945 -0.38639 -0.38043 -0.37299 -0.36835 -0.36102 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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 H 1S|2S|15 H 1S|2S|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 1.17437 0.81414 0.72439 0.55297 0.85553 0.84951 0.89410 0.01854 -0.01904 0.12667 1.17431 0.81418 0.72312 0.63263 0.85966 0.89687 0.89434 0.04835 0.17803 0.18744 1.17430 0.81420 0.72288 0.62287 0.85976 0.89309 0.90035 0.04958 0.17345 0.18352 1.17431 0.81420 0.72305 0.62182 0.85950 0.88819 0.90274 0.04808 0.16402 0.18970 1.17431 0.81421 0.72354 0.61856 0.85966 0.88818 0.90306 0.05045 0.16309 0.19034 1.17431 0.81421 0.72362 0.61820 0.85933 0.88782 0.90350 0.04892 0.16197 0.18957 1.17433 0.81422 0.72459 0.62413 0.88222 0.86147 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Gaussian 09 GINC-KIMIK2025 CBGUSER 000028469 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H28)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.13909999999998 0 1 AuxInfo=1/0/N:13,11,9,12,7,10,8,6,5,4,3,2,1/rA:41CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s1;s6;s1;s8;s7;s10;s12;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30364.inp" -scrdir="/scratch/" chk=000028469-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 000028469 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 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 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 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 (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| 0.000024 0.000006 0.021403 0.005624 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.595406e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 770.0173395797 186 424 186 53 53 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 0 156.13909999999998 AuxInfo=1/0/N:13,11,9,12,7,10,8,6,5,4,3,2,1/rA:41CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s1;s6;s1;s8;s7;s10;s12;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.552699 0.000000 2.613021 1.546678 0.000000 3.980429 2.576440 1.545923 0.000000 5.195319 3.963130 2.584440 1.545273 0.000000 6.531060 5.158756 3.967038 2.582342 1.545506 0.000000 1.555109 2.573095 3.977508 5.139063 6.506877 7.717515 0.000000 7.778049 6.508775 5.168231 3.966362 2.583821 1.545429 9.065756 0.000000 1.548627 2.565669 3.140491 4.596392 5.576755 7.006338 2.540601 8.107356 0.000000 9.100352 7.741694 6.514186 5.165298 3.966888 2.582959 10.298327 1.545494 9.508929 0.000000 2.613691 3.177525 4.564810 5.475298 6.892015 7.949112 1.545321 9.350979 3.946553 10.474965 0.000000 10.360868 9.075643 7.751743 6.513278 5.167372 3.966846 11.635034 2.583561 10.664320 1.545862 11.861306 0.000000 11.670016 10.318390 9.076139 7.742019 6.508496 5.159686 12.873685 3.962026 12.040446 2.576733 13.016561 1.544221 0.000000 1.112956 2.168421 2.812301 4.211301 5.267381 6.645372 2.168598 7.803682 2.169065 9.161383 2.784540 10.362125 11.701500 0.000000 2.180504 1.111535 2.182570 2.854321 4.275304 5.327333 2.827067 6.720416 2.801249 7.871905 3.585052 9.241971 10.428566 3.085336 0.000000 2.183884 1.108798 2.164616 2.731353 4.197416 5.196074 2.750341 6.622713 3.516463 7.737665 2.766847 9.133945 10.293153 2.525742 1.777153 0.000000 2.799931 2.180976 1.110760 2.179889 2.825583 4.256211 4.222717 5.297240 3.414771 6.694981 4.661031 7.840123 9.208024 2.541920 3.096154 2.561595 0.000000 2.913140 2.191151 1.108488 2.174808 2.793926 4.246614 4.359480 5.269837 2.851683 6.685843 5.238703 7.816905 9.198945 3.230386 2.507667 3.087909 1.776467 0.000000 4.227586 2.810912 2.179785 1.110447 2.180288 2.801141 5.195284 4.250376 5.153076 5.271604 5.208599 6.686106 7.808436 4.340472 3.217080 2.506112 2.523074 3.090667 0.000000 4.283975 2.792675 2.180610 1.110397 2.180007 2.820372 5.276269 4.256807 4.788508 5.293838 5.696110 6.697182 7.831230 4.764298 2.618336 3.008143 3.095619 2.542388 1.775499 0.000000 5.289771 4.253415 2.803552 2.180089 1.110342 2.180122 6.664580 2.817334 5.721272 4.253800 6.971140 5.289081 6.687826 5.127094 4.807256 4.429459 2.588474 3.094520 2.544454 3.095595 0.000000 5.354728 4.253860 2.823399 2.180149 1.110337 2.180481 6.742878 2.808233 5.421565 4.256297 7.352436 5.282946 6.690473 5.512837 4.437028 4.737398 3.172835 2.576591 3.095844 2.527473 1.775852 0.000000 6.678869 5.278574 4.249682 2.814669 2.179561 1.110360 7.751878 2.180140 7.377574 2.805416 7.764564 4.252368 5.270571 6.717689 5.534673 5.080982 4.430027 4.776453 2.575901 3.155953 2.530746 3.095483 0.000000 6.723407 5.269764 4.257617 2.806001 2.180307 1.110305 7.809761 2.179986 7.143228 2.817290 8.097475 4.256231 5.282676 7.011184 5.205235 5.340195 4.792520 4.456157 3.110147 2.587437 3.095736 2.540583 1.775690 0.000000 2.182338 2.786831 4.268223 5.275633 6.703800 7.825710 1.110438 9.220586 2.821200 10.392424 2.184389 11.766599 12.958794 3.084286 2.583777 3.037915 4.763655 4.548494 5.402118 5.176719 7.034067 6.874338 7.912452 7.759835 0.000000 2.176004 3.514671 4.779820 6.071681 7.356684 8.646967 1.109313 9.936264 2.665017 11.226086 2.172008 12.517051 13.800699 2.540516 3.785032 3.793844 4.905308 5.019050 6.188610 6.252508 7.440463 7.512315 8.724178 8.777279 1.774653 0.000000 7.839392 6.688961 5.277863 4.253631 2.806571 2.180203 9.179754 1.110369 8.201266 2.179948 9.413179 2.814834 4.251331 7.708013 7.069760 6.775314 5.171493 5.427418 4.453264 4.790172 2.583179 3.118691 2.540917 3.095608 9.463399 9.997407 0.000000 7.889700 6.691743 5.296672 4.255618 2.818902 2.180242 9.238885 1.110367 8.006137 2.180312 9.697487 2.809151 4.250972 7.978533 6.823007 6.978831 5.499393 5.163170 4.786222 4.440845 3.153375 2.586699 3.095761 2.530587 9.345034 10.055512 1.775912 0.000000 2.201730 3.530888 4.152612 5.648280 6.588782 8.048958 2.751447 9.108836 1.106366 10.537569 4.161622 11.657498 13.058104 2.533545 3.808844 4.361718 4.253720 3.874102 6.151992 5.886365 6.638401 6.421053 8.402229 8.227789 3.148420 2.405845 9.138311 8.994081 0.000000 2.197666 2.819639 3.504768 4.768730 5.804649 7.136903 2.829878 8.277959 1.107925 9.618010 4.316838 10.804820 12.136170 3.098199 2.598799 3.810312 4.064697 3.095002 5.403332 4.702311 6.144186 5.560521 7.573905 7.102934 2.658577 3.035866 8.513026 8.110547 1.788100 0.000000 2.213836 2.846871 2.831009 4.295221 5.005747 6.498172 3.518312 7.449919 1.104534 8.909351 4.796405 9.965834 11.391695 2.517504 3.191994 3.869702 2.993025 2.267885 4.996004 4.600481 5.076378 4.719436 6.973186 6.716070 3.848292 3.686615 7.489007 7.267366 1.784549 1.787679 0.000000 9.204981 7.821891 6.688320 5.286176 4.252970 2.815399 10.323314 2.180754 9.783399 1.110393 10.334850 2.179805 2.800546 9.209883 8.015902 7.661106 6.802170 7.032463 5.156515 5.484494 4.438018 4.788796 2.580629 3.149542 10.458993 11.283899 2.533211 3.096243 10.806620 9.946226 9.258126 0.000000 9.243235 7.818663 6.699069 5.282211 4.258034 2.810064 10.370163 2.181287 9.617025 1.110377 10.587826 2.179563 2.804763 9.433555 7.792764 7.835044 7.051689 6.827718 5.439859 5.175206 4.791074 4.459371 3.121257 2.587772 10.345599 11.330268 3.096360 2.539636 10.681930 9.600043 9.077564 1.775821 0.000000 2.858239 3.543393 4.694870 5.663499 6.957991 8.058437 2.198139 9.382857 4.222820 10.541466 1.106890 11.872371 13.057161 2.574941 4.215314 3.088730 4.525124 5.423276 5.329723 6.082169 6.860323 7.472140 7.820205 8.352505 3.110095 2.556503 9.314665 9.774754 4.335129 4.830544 4.934073 10.357857 10.767568 0.000000 2.934281 2.917925 4.279959 4.905961 6.373312 7.274356 2.210758 8.728853 4.380277 9.751195 1.105017 11.183652 12.264734 3.195177 3.249848 2.200335 4.484920 5.089329 4.498485 5.061216 6.532594 6.936796 7.005718 7.371230 2.542750 3.107105 8.851312 9.148997 4.828785 4.646283 5.129921 9.552999 9.822012 1.785984 0.000000 3.563907 4.185547 5.627857 6.498133 7.947383 8.958309 2.198740 10.388431 4.727923 11.471747 1.105780 12.883478 14.003532 3.786169 4.429142 3.775014 5.763267 6.261316 6.205432 6.632016 8.060237 8.401774 8.746287 9.049972 2.544671 2.485942 10.479380 10.741274 4.790877 4.981516 5.673331 11.306813 11.542883 1.786931 1.781786 0.000000 10.442885 9.204814 7.836122 6.690429 5.287451 4.251617 11.767540 2.811995 10.585837 2.178225 12.133379 1.109291 2.182146 10.493487 9.312710 9.392173 7.977775 7.743801 7.035876 6.811003 5.476332 5.167470 4.783916 4.440505 11.860499 12.609520 3.141361 2.580807 11.566784 10.674336 9.829226 3.093541 2.531328 12.182462 11.511011 13.166266 0.000000 10.404769 9.203965 7.822592 6.690267 5.279044 4.252594 11.722655 2.807421 10.732097 2.178397 11.910438 1.109330 2.182046 10.288313 9.496999 9.244791 7.753278 7.919800 6.816896 7.046256 5.165137 5.448935 4.449064 4.788213 11.956247 12.563805 2.581996 3.124375 11.676647 10.981924 9.990505 2.535661 3.093500 11.818797 11.280154 12.957239 1.774564 0.000000 11.821713 10.417058 9.249042 7.861028 6.728109 5.316921 12.972256 4.285594 12.164544 2.842900 13.148947 2.198096 1.106564 11.954723 10.410319 10.407928 9.508327 9.340534 7.964004 7.793062 7.077372 6.857703 5.485381 5.205662 12.962830 13.926089 4.816458 4.477665 13.212952 12.160904 11.560751 3.160577 2.617939 13.280838 12.362887 14.103603 2.548502 3.108339 0.000000 11.787917 10.416445 9.237557 7.861036 6.721480 5.317863 12.931452 4.282528 12.292803 2.843214 12.942451 2.197880 1.106556 11.773936 10.576709 10.274517 9.319569 9.487826 7.770249 8.000977 6.837830 7.073444 5.194379 5.507339 13.051235 13.884556 4.469357 4.813328 13.309778 12.433453 11.698937 2.613755 3.168247 12.946146 12.147179 13.907714 3.108233 2.547685 1.785600 0.000000 12.554466 11.245846 9.947781 8.673527 7.364498 6.100404 13.805329 4.782647 12.863385 3.540674 13.982445 2.205426 1.105712 12.551963 11.379827 11.260201 10.031024 10.013688 8.782619 8.798974 7.469809 7.467732 6.262973 6.270881 13.914707 14.704167 4.942051 4.938998 13.858694 12.979406 12.159264 3.818212 3.820844 13.990475 13.261224 14.987317 2.530930 2.531211 1.787445 1.787537 0.000000 C13H28 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 0 156.13909999999998 AuxInfo=1/0/N:13,11,9,12,7,10,8,6,5,4,3,2,1/rA:41CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s1;s6;s1;s8;s7;s10;s12;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.7055763 0.1419254 0.1372571 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= 9045 NPrTT= 43722 LenC2= 7419 LenP2D= 23400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.25D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 175 175 175 175 175 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -511.023406291568 -511.163482277825 -0.140075986258 -511.448696175722 -0.285213897897 -511.448698503456 -0.000002327733 -511.449464025370 -0.000765521914 -511.449555761967 -0.000091736597 -511.449722497123 -0.000166735156 -511.449722608752 -0.000000111629 -511.449722695473 -0.000000086721 -511.449722713141 -0.000000017668 -511.449722713475 -0.000000000334 -511.449722713502 -0.000000000027 -511.449722713515 -0.000000000012 -511.449722714 13 5.084008730813e+02 -2.724114326876e+03 9.342463915011e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626616. IVT= 124972 IEndB= 124972 NGot= 939524096 MDV= 788166989 LenX= 788166989 LenY= 788131952 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= 17391 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154513501. 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= 17391 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= 7.05D-15 1.00D-09 XBig12= 1.16D+02 2.73D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 7.05D-15 1.00D-09 XBig12= 5.48D+00 3.50D-01. 123 vectors produced by pass 2 Test12= 7.05D-15 1.00D-09 XBig12= 1.47D-02 1.03D-02. 120 vectors produced by pass 3 Test12= 7.05D-15 1.00D-09 XBig12= 1.65D-06 1.33D-04. 37 vectors produced by pass 4 Test12= 7.05D-15 1.00D-09 XBig12= 4.32D-11 4.57D-07. 3 vectors produced by pass 5 Test12= 7.05D-15 1.00D-09 XBig12= 2.00D-15 5.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 529 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.822 0.688 129.903 0.104 -0.823 118.680 214.653 0.437 208.451 0.174 0.579 208.996 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1761S Wed May 3 22:34:35 2017 -9.89108 -9.88388 -9.88281 -9.88108 -9.88104 -9.88098 -9.88096 -9.88089 -9.88030 -9.87900 -9.87594 -9.87584 -9.87307 -0.73171 -0.72111 -0.70186 -0.67474 -0.64946 -0.62998 -0.59370 -0.56163 -0.54238 -0.51419 -0.50705 -0.50271 -0.48523 -0.42310 -0.41039 -0.39945 -0.38639 -0.38043 -0.37299 -0.36835 -0.36102 -0.35333 -0.34503 -0.34058 -0.32528 -0.32075 -0.30961 -0.30419 -0.30090 -0.29492 -0.29064 -0.28065 -0.27730 -0.27236 -0.27021 -0.26860 -0.26678 -0.26468 -0.25929 -0.24375 0.08701 0.08912 0.09260 0.09403 0.09601 0.10724 0.11511 0.12303 0.12565 0.13561 0.13794 0.14239 0.14895 0.15231 0.15349 0.16090 0.16327 0.16709 0.17364 0.17517 0.17847 0.18010 0.18225 0.18675 0.19197 0.19717 0.20053 0.20205 0.20657 0.21042 0.22025 0.22267 0.22965 0.23456 0.23719 0.24558 0.25049 0.25213 0.25822 0.26487 0.27755 0.28242 0.28780 0.29771 0.30848 0.31171 0.31272 0.31403 0.32044 0.32880 0.33534 0.33956 0.35267 0.36440 0.37202 0.37431 0.38354 0.39115 0.40575 0.41910 0.43190 0.43630 0.44963 0.45551 0.46319 0.48317 0.49313 0.50059 0.51091 0.51201 0.52512 0.53602 0.54808 0.56453 0.58041 0.58856 0.61870 0.64539 0.77406 0.83499 0.84529 0.86848 0.88623 0.91584 0.92812 0.96429 0.96944 0.97558 0.98183 0.99695 1.00275 1.01844 1.02815 1.03649 1.05810 1.06418 1.07446 1.08124 1.08779 1.09395 1.09841 1.10733 1.13306 1.13641 1.15547 1.15975 1.16654 1.17453 1.18050 1.19196 1.22069 1.23682 1.25266 1.29292 1.31472 1.32555 1.37212 1.39708 1.47937 1.56353 22.47910 22.52390 22.56396 22.59289 22.61216 22.63111 22.65404 22.66847 22.67389 22.68404 22.69354 22.69931 22.70372 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 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 0.008834 -0.408927 -0.394010 -0.385616 -0.385401 -0.381460 -0.374774 -0.373199 -0.742573 -0.353117 -0.709483 -0.356828 -0.696758 0.182149 0.188992 0.199546 0.188308 0.203859 0.191052 0.193300 0.192202 0.192676 0.191431 0.191961 0.191414 0.192971 0.189167 0.189421 0.209190 0.203983 0.223284 0.187444 0.187591 0.208467 0.217731 0.213817 0.194801 0.194619 0.209598 0.209586 0.214754 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C C C C C C C C C 0.190984 -0.020390 -0.001843 -0.001264 -0.000523 0.001932 0.009611 0.005388 -0.106117 0.021918 -0.069468 0.032591 -0.062821 0.00000 -2.30933050e-02 4.23148342e-03 -1.89823852e-02 1.80822414e+02 6.88415778e-01 1.29902636e+02 1.03829577e-01 -8.22771569e-01 1.18679717e+02 -16.8750 -8.3130 -0.0002 0.0004 0.0017 9.0682 13.9736 19.5681 40.0165 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 8.3101 18.9882 39.9844 53.1579 57.5097 81.1097 98.1113 107.2962 113.0302 141.0993 145.5575 162.0195 191.3198 208.9191 231.9186 232.7428 262.2085 308.7791 349.9787 396.1570 416.0933 449.9444 487.3101 493.4313 716.9053 720.5363 731.1687 758.9082 760.5577 801.1878 819.0921 870.5498 887.5136 904.6403 933.4405 960.4560 985.6675 992.9210 995.8505 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