Gaussian 09 GINC-KIMIK2064 CBGUSER 000144637 EM64L-G09RevD.01 19-Jul-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 180.16049999999996 0 1 AuxInfo=1/0/N:14,15,6,7,8,9,12,13,10,11,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/rA:47CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s1;s1;s2;s2;s4;s5;s10;s11;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;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-8881.inp" -scrdir="/scratch/" chk=000144637.chk nprocshared=4 mem=3GB #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 000144637 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 2 2 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 6 7 3 5 8 9 16 17 10 18 19 11 20 21 22 23 24 25 26 27 28 29 30 31 32 33 12 34 35 13 36 37 14 38 39 15 40 41 42 43 44 45 46 47 1.5644 1.5582 1.5535 1.5387 1.5721 1.5698 1.5427 1.5335 1.1012 1.0963 1.5344 1.0994 1.0944 1.5351 1.0988 1.0992 1.096 1.0966 1.095 1.0946 1.0911 1.0977 1.0941 1.0911 1.0973 1.0963 1.0926 1.0936 1.5309 1.0953 1.0936 1.5313 1.0944 1.0951 1.5205 1.0962 1.0963 1.5206 1.0962 1.0962 1.0946 1.0947 1.0946 1.0947 1.0947 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 3 3 3 4 4 6 3 3 3 5 5 8 1 1 1 2 2 16 1 1 1 10 10 18 2 2 2 11 11 20 1 1 1 22 22 23 1 1 1 25 25 26 2 2 2 28 28 29 2 2 2 31 31 32 4 4 4 12 12 34 5 5 5 13 13 36 10 10 10 14 14 38 11 11 11 15 15 40 12 12 12 42 42 43 13 13 13 45 45 46 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 14 14 14 14 14 14 15 15 15 15 15 15 4 6 7 6 7 7 5 8 9 8 9 9 2 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 114.778 106.5174 112.5043 108.03 108.1706 106.421 105.6245 110.4854 113.462 108.9218 109.4758 108.7597 124.3188 105.8657 106.4642 106.1977 107.7714 104.6742 116.2947 108.4949 109.4327 107.765 109.2886 104.9515 117.1598 109.0585 108.0087 108.7436 107.7833 105.4634 111.4303 110.9478 111.8638 107.428 107.8195 107.129 111.8278 112.6277 110.5035 109.6907 106.5913 105.2261 111.9032 112.5732 109.9915 110.0869 106.5867 105.3231 110.7479 112.0445 111.9657 106.4761 107.5381 107.7979 110.9997 110.2028 110.5947 108.7793 108.9289 107.2366 110.9086 110.6713 110.194 108.5041 108.9339 107.539 111.4857 109.8761 109.848 109.26 108.9978 107.2729 111.5105 109.905 109.8398 108.9898 109.2369 107.2568 110.2591 111.0074 110.9874 108.0774 108.0896 108.3142 110.9877 111.0125 110.2654 108.308 108.0866 108.0743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 4 4 4 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 3 3 3 4 4 4 7 7 7 3 3 3 4 4 4 6 6 6 5 5 5 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 3 3 3 5 5 5 9 9 9 3 3 3 5 5 5 8 8 8 1 1 1 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 4 4 4 34 34 34 35 35 35 5 5 5 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 16 17 2 16 17 2 16 17 10 18 19 10 18 19 10 18 19 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 16 17 1 16 17 1 16 17 11 20 21 11 20 21 11 20 21 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 -66.5663 170.3997 59.3849 173.9316 50.8975 -60.1172 57.6986 -65.3355 -176.3503 -56.936 -178.5466 67.4685 61.7204 -59.8903 -173.8751 176.5378 54.9271 -59.0577 175.079 -65.2656 54.3002 51.2828 170.9381 -69.4961 -64.6825 54.9729 174.5387 43.1086 -80.9603 161.6752 170.947 46.8782 -70.4863 -73.1823 162.7488 45.3844 -172.0576 -49.1707 62.5521 -54.4164 68.4706 -179.8067 68.0226 -169.0904 -57.3676 -63.8236 60.1867 174.3239 177.4893 -58.5005 55.6368 58.684 -177.3058 -63.1685 -45.301 79.3111 -163.5741 70.294 -165.0939 -47.9791 -170.4534 -45.8413 71.2735 167.3043 -73.9709 47.2877 49.5996 168.3244 -70.417 -69.3061 49.4187 170.6773 178.0767 -61.3471 57.0499 -59.9273 60.649 179.046 53.5983 174.1746 -67.4284 -177.2047 62.3136 -56.4998 58.6257 -61.8559 179.3306 -55.2353 -175.717 65.4696 -178.2987 60.4194 -57.3666 60.2863 -60.9956 -178.7815 -56.2959 -177.5777 64.6363 178.3006 57.3236 -60.4551 -59.9403 179.0827 61.3039 56.8526 -64.1243 178.0969 -179.9283 60.3325 -60.1867 -58.2886 -178.0278 61.453 58.6441 -61.0951 178.3857 60.1921 -60.323 179.9342 -178.2983 61.1866 -58.5562 -61.4025 178.0824 58.3397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 272 282 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 47 47 47 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= 11935 NPrTT= 57702 LenC2= 11033 LenP2D= 35134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.58D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00208 0.00241 0.00265 0.00300 0.00333 0.00345 0.00359 0.00419 0.00450 0.00494 0.00518 0.00567 0.01175 0.02904 0.03266 0.03361 0.03523 0.03530 0.03536 0.03591 0.04102 0.04453 0.04650 0.04681 0.04714 0.04802 0.04831 0.04860 0.04895 0.05053 0.05255 0.05294 0.05352 0.05366 0.05468 0.05495 0.05526 0.05535 0.05539 0.05569 0.05611 0.05619 0.05640 0.06080 0.06751 0.08285 0.08305 0.08435 0.08449 0.09103 0.09149 0.10446 0.12102 0.12165 0.12267 0.12282 0.12680 0.12731 0.13472 0.14498 0.14911 0.15510 0.15759 0.15867 0.15956 0.15981 0.15997 0.15998 0.16000 0.16000 0.16000 0.16000 0.16003 0.16012 0.16030 0.16072 0.16096 0.16172 0.16240 0.16460 0.18466 0.21721 0.21876 0.21905 0.22329 0.22727 0.23256 0.25109 0.26076 0.26840 0.27150 0.27420 0.28214 0.28630 0.28954 0.29091 0.29260 0.29350 0.29580 0.30315 0.31246 0.32606 0.33561 0.33705 0.33755 0.33816 0.33853 0.33956 0.33992 0.34060 0.34081 0.34097 0.34103 0.34107 0.34124 0.34170 0.34218 0.34235 0.34246 0.34271 0.34275 0.34280 0.34285 0.34299 0.34303 0.34359 0.34385 0.34421 0.34496 0.34645 0.34680 0.34962 0.35008 0.43209 RFO step: Lambda=-1.05376368D-08. 1 2 0.00052238 0.00000019 0.00000017 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 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.97016 2.96137 2.94723 2.93443 2.97370 2.97027 2.94152 2.93277 2.10076 2.09352 2.92158 2.10087 2.09112 2.92263 2.10042 2.09952 2.09179 2.09112 2.08932 2.09005 2.08838 2.09286 2.09239 2.08313 2.09273 2.09319 2.08747 2.08639 2.92370 2.09543 2.09566 2.92369 2.09649 2.09432 2.91744 2.09662 2.09675 2.91771 2.09669 2.09622 2.08949 2.09120 2.09120 2.09115 2.09109 2.08942 1.98792 1.84771 1.97457 1.89707 1.87961 1.87239 1.87173 1.93566 1.99823 1.85356 1.90541 1.89360 2.17475 1.85717 1.84904 1.84403 1.87870 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-0.00014 -0.00014 -0.00020 -0.00016 -0.00015 -0.00023 -0.00019 -0.00018 -0.00028 -0.00024 -0.00023 -0.00035 -0.00032 -0.00031 -0.00034 -0.00032 -0.00030 -0.00031 -0.00028 -0.00027 0.00014 0.00009 0.00012 0.00009 0.00005 0.00008 0.00011 0.00006 0.00009 -0.00029 -0.00032 -0.00027 -0.00030 -0.00033 -0.00028 -0.00031 -0.00034 -0.00029 0.00021 0.00023 0.00022 0.00026 0.00028 0.00026 0.00023 0.00025 0.00024 -0.00093 -0.00098 -0.00098 -0.00090 -0.00095 -0.00096 -0.00096 -0.00101 -0.00102 2.97020 2.96137 2.94725 2.93443 2.97360 2.97033 2.94149 2.93282 2.10076 2.09350 2.92160 2.10086 2.09110 2.92263 2.10041 2.09950 2.09179 2.09111 2.08932 2.09003 2.08837 2.09284 2.09238 2.08312 2.09273 2.09317 2.08746 2.08636 2.92367 2.09541 2.09566 2.92365 2.09647 2.09432 2.91737 2.09662 2.09675 2.91765 2.09669 2.09623 2.08948 2.09120 2.09119 2.09115 2.09108 2.08942 1.98800 1.84776 1.97451 1.89708 1.87958 1.87233 1.87175 1.93571 1.99819 1.85354 1.90539 1.89361 2.17476 1.85714 1.84903 1.84409 1.87874 1.83467 2.04886 1.86820 1.90951 1.88704 1.89432 1.84532 2.04945 1.88743 1.88305 1.89712 1.88516 1.85215 1.93491 1.93067 1.95094 1.88359 1.88459 1.87659 1.94270 1.95497 1.92017 1.88789 1.88074 1.87452 1.93447 1.96093 1.92422 1.88326 1.87932 1.87874 1.91753 1.94547 1.95859 1.87348 1.88053 1.88504 1.95939 1.92566 1.92475 1.89749 1.89582 1.85756 1.95966 1.93071 1.91933 1.89569 1.89800 1.85726 1.97292 1.90421 1.90494 1.91249 1.91240 1.85301 1.97176 1.90458 1.90480 1.91203 1.91328 1.85363 1.94697 1.93746 1.93738 1.88098 1.88091 1.87728 1.93725 1.93672 1.94727 1.87742 1.88125 1.88109 -1.25994 2.87609 0.92966 2.93981 0.79265 -1.15378 0.89419 -1.25296 3.08379 -0.93917 -3.06287 1.22861 1.11608 -1.00761 -2.99932 3.13918 1.01548 -0.97623 3.02991 -1.16437 0.92625 0.88759 2.97649 -1.21607 -1.14018 0.94873 3.03935 0.90360 -1.21250 2.98710 3.11636 1.00026 -1.08332 -1.12753 3.03955 0.95597 2.88179 -1.24850 0.70496 -1.38468 0.76821 2.72168 0.76508 2.91798 -1.41175 -1.26467 0.88857 2.88489 2.94788 -1.18207 0.81425 0.90947 3.06271 -1.22415 -0.99714 1.11135 -3.07626 1.03086 3.13934 -1.04827 3.07715 -1.09756 0.99802 2.96457 -1.24412 0.87284 0.86647 2.94096 -1.22526 -1.14634 0.92815 3.04511 -3.07623 -0.95680 1.09031 -0.96231 1.15712 -3.07896 1.03156 -3.13220 -1.08510 3.07984 0.95896 -1.08753 0.93152 -1.18936 3.04734 -1.07081 3.09149 1.04501 -3.13241 1.01825 -0.99948 1.01529 -1.11723 -3.13496 -0.99925 -3.13177 1.13368 3.12178 0.99037 -1.02823 -1.02061 3.13116 1.11256 0.99377 -1.13764 3.12695 3.14140 1.04327 -1.04380 -1.01391 -3.11204 1.08408 1.01265 -1.08549 3.11064 1.04475 -1.04193 -3.13991 -3.11121 1.08530 -1.01268 -1.08367 3.11284 1.01486 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.003898 0.000522 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.442930e-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 R44 R45 R46 1 1 1 1 2 2 2 2 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 6 7 3 5 8 9 16 17 10 18 19 11 20 21 22 23 24 25 26 27 28 29 30 31 32 33 12 34 35 13 36 37 14 38 39 15 40 41 42 43 44 45 46 47 1.5717 1.5671 1.5596 1.5528 1.5736 1.5718 1.5566 1.552 1.1117 1.1078 1.546 1.1117 1.1066 1.5466 1.1115 1.111 1.1069 1.1066 1.1056 1.106 1.1051 1.1075 1.1072 1.1023 1.1074 1.1077 1.1046 1.1041 1.5472 1.1089 1.109 1.5471 1.1094 1.1083 1.5438 1.1095 1.1096 1.544 1.1095 1.1093 1.1057 1.1066 1.1066 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 3 3 3 4 4 6 3 3 3 5 5 8 1 1 1 2 2 16 1 1 1 10 10 18 2 2 2 11 11 20 1 1 1 22 22 23 1 1 1 25 25 26 2 2 2 28 28 29 2 2 2 31 31 32 4 4 4 12 12 34 5 5 5 13 13 36 10 10 10 14 14 38 11 11 11 15 15 40 12 12 12 42 42 43 13 13 13 45 45 46 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 14 14 14 14 14 14 15 15 15 15 15 15 4 6 7 6 7 7 5 8 9 8 9 9 2 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 113.8994 105.866 113.1345 108.6942 107.6936 107.28 107.2423 110.905 114.4902 106.2009 109.172 108.4954 124.6042 106.4079 105.9421 105.6552 107.6416 105.123 117.3895 107.0425 109.4021 108.1184 108.5394 105.7308 117.4233 108.1432 107.889 108.6967 108.0137 106.1214 110.8607 110.6198 111.7811 107.9209 107.98 107.5209 111.3108 112.0129 110.0187 108.1652 107.7559 107.402 110.8384 112.3484 110.2497 107.9054 107.6779 107.6445 109.8686 111.4686 112.2253 107.3393 107.7435 108.0007 112.2644 110.3311 110.2806 108.7174 108.6246 106.4304 112.2828 110.6204 109.9693 108.6153 108.7448 106.4142 113.0389 109.1019 109.146 109.5767 109.5732 106.1712 112.9698 109.1245 109.1369 109.5516 109.6241 106.2075 111.5536 111.0072 111.0023 107.7732 107.7684 107.5611 110.9953 110.963 111.5731 107.5684 107.7889 107.7788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 4 4 4 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 3 3 3 4 4 4 7 7 7 3 3 3 4 4 4 6 6 6 5 5 5 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 3 3 3 5 5 5 9 9 9 3 3 3 5 5 5 8 8 8 1 1 1 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 4 4 4 34 34 34 35 35 35 5 5 5 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 2 16 17 2 16 17 2 16 17 10 18 19 10 18 19 10 18 19 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 16 17 1 16 17 1 16 17 11 20 21 11 20 21 11 20 21 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 -72.1982 164.7816 53.2534 168.4346 45.4144 -66.1138 51.2255 -71.7947 176.677 -53.7886 -175.4674 70.4153 63.9619 -57.7168 -171.8342 179.8809 58.2022 -55.9151 173.6208 -66.6953 53.0894 50.8823 170.5662 -69.6491 -65.3033 54.3807 174.1653 51.7925 -69.4503 171.1675 178.5719 57.3291 -62.0531 -64.5834 174.1739 54.7917 165.1089 -71.5402 40.3875 -79.3432 44.0077 155.9354 43.8283 167.1792 -80.8931 -72.4673 50.9038 165.2856 168.8973 -67.7316 46.6502 52.1046 175.4757 -70.1425 -57.1321 63.6761 -176.2589 59.061 179.8692 -60.0658 176.3063 -62.8855 57.1795 169.8696 -71.2725 50.0207 49.6561 168.5141 -70.1928 -65.6708 53.1872 174.4803 -176.2436 -54.8116 62.4786 -55.1234 66.3086 -176.4011 59.1197 -179.4483 -62.1581 176.4817 54.9627 -62.2931 53.392 -68.127 174.6172 -61.3353 177.1457 59.8899 -179.4819 58.3363 -57.2728 58.1664 -64.0154 -179.6245 -57.259 -179.4408 64.9501 178.8816 56.7624 -58.8975 -58.4595 179.4213 63.7614 56.9565 -65.1627 179.1774 179.9768 59.7618 -59.8176 -58.1076 -178.3226 62.0981 58.0071 -62.2079 178.2127 59.9129 -59.6419 -179.847 -178.2077 62.2375 -57.9677 -62.0346 178.4106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 180.16049999999996 AuxInfo=1/0/N:14,15,6,7,8,9,12,13,10,11,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/rA:47CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s1;s1;s2;s2;s4;s5;s10;s11;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.773447 0.000000 1.564365 1.572128 0.000000 1.558164 3.443782 2.630261 0.000000 4.012574 1.569829 2.503069 4.826401 0.000000 1.553525 4.014533 2.498514 2.517889 4.929118 0.000000 1.538749 3.312672 2.580249 2.508188 4.622772 2.476435 0.000000 3.247883 1.542655 2.559081 4.027739 2.532737 4.580789 3.024721 0.000000 3.417570 1.533456 2.596679 3.382499 2.533981 4.775756 4.095445 2.500564 0.000000 2.626911 4.021628 3.185961 1.534437 5.128984 3.088793 3.928268 5.019716 3.674458 0.000000 4.616911 2.649733 3.096933 5.238695 1.535128 5.269278 5.593083 3.956656 3.105099 5.086648 0.000000 3.959297 5.146400 4.585608 2.526210 6.306387 4.483672 5.026537 6.046165 4.413989 1.530886 6.222327 0.000000 6.031420 3.977260 4.481921 6.753715 2.525779 6.557814 6.915745 5.047898 4.480096 6.575806 1.531349 7.698109 0.000000 5.146661 6.076720 5.525556 3.881104 6.991870 5.457408 6.379945 7.182943 5.254956 2.522026 6.580431 1.520486 7.937754 0.000000 6.939209 5.169416 5.468845 7.503054 3.881497 7.292382 8.016453 6.403995 5.437802 7.027052 2.522875 8.046352 1.520601 7.999550 0.000000 2.145201 2.156430 1.101233 3.524389 2.571601 2.583216 2.812502 2.817364 3.495404 4.117465 3.240726 5.580687 4.378035 6.479107 5.439824 0.000000 2.149672 2.173802 1.096253 2.825428 2.710564 2.670319 3.490052 3.490156 2.796673 2.807998 2.708127 4.239814 4.127577 4.918386 4.853389 1.739575 0.000000 2.173359 4.438168 3.554167 1.099433 5.851654 2.724963 2.677587 4.806878 4.410984 2.143061 6.308930 2.736483 7.813312 4.153503 8.555321 4.304949 3.802182 0.000000 2.181774 3.224296 2.933356 1.094362 4.723837 3.471864 2.724169 3.623130 2.845818 2.159055 5.286561 2.707994 6.804026 4.126424 7.639427 3.918782 3.276358 1.739892 0.000000 4.169724 2.190455 2.709137 5.268478 1.098761 4.875040 4.608379 2.742946 3.481549 5.701343 2.155900 7.005520 2.739875 7.743759 4.162169 2.308440 3.058814 6.211641 5.294791 0.000000 4.881138 2.177025 3.460920 5.580868 1.099163 5.930884 5.314742 2.703296 2.771168 5.928783 2.143706 6.967262 2.697754 7.651785 4.110153 3.573071 3.733311 6.603393 5.293470 1.749127 0.000000 2.204316 4.915896 3.477570 2.698250 5.957030 1.096046 2.763828 5.343750 5.534025 3.316616 6.317992 4.478377 7.636144 5.505459 8.336652 3.632674 3.660444 2.447120 3.695206 5.927981 6.925714 0.000000 2.198642 4.254369 2.779670 3.483582 4.959361 1.096578 2.675674 4.651056 5.294425 4.137805 5.398814 5.564586 6.528971 6.515009 7.342308 2.404691 3.098859 3.690925 4.327263 4.661273 5.964745 1.767415 0.000000 2.208951 4.246831 2.700464 2.853822 4.955908 1.095002 3.455403 5.121532 4.884001 2.846268 4.966860 4.280026 6.215071 4.979070 6.743445 2.838932 2.410103 3.205946 3.864623 4.974617 6.013551 1.770565 1.763184 0.000000 2.195061 3.381892 2.729730 3.479676 4.432970 2.839821 1.094563 2.876336 4.486716 4.790222 5.527142 6.002886 6.693627 7.291268 7.888466 2.542589 3.733221 3.731571 3.696428 4.173185 5.104781 3.289040 2.602351 3.808589 0.000000 2.202324 3.274422 3.030760 2.672654 4.721652 3.442453 1.091123 2.693763 3.793346 4.168841 5.814127 5.036644 7.157218 6.466373 8.316669 3.459077 3.973827 2.859370 2.437147 4.858352 5.225973 3.677694 3.747085 4.339257 1.787020 0.000000 2.180824 4.386127 3.511066 2.834783 5.690579 2.589690 1.097714 4.092206 5.070564 4.246415 6.588301 5.216987 7.919559 6.601370 8.962917 3.688561 4.291888 2.559386 3.198443 5.638209 6.408966 2.427924 2.798051 3.652136 1.757617 1.739152 0.000000 3.314950 2.199089 2.711305 4.423138 2.875745 4.401692 2.838267 1.094073 3.466783 5.506120 4.325841 6.671774 5.282824 7.834302 6.685560 2.550751 3.735840 5.091945 4.225509 2.647572 3.177345 5.169443 4.221887 5.042860 2.303521 2.765873 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0.71358 0.92120 0.90659 0.89896 0.22431 0.20215 0.20321 1.17425 0.81418 0.72470 0.61096 0.90342 0.87244 0.90325 0.16600 0.06015 0.16814 1.17425 0.81420 0.72507 0.60653 0.87586 0.88388 0.91892 0.09222 0.11152 0.19197 1.17426 0.81424 0.72509 0.59642 0.90237 0.86805 0.90400 0.16957 0.03934 0.17226 1.17426 0.81424 0.72498 0.59582 0.87487 0.88168 0.91776 0.11030 0.08630 0.18465 1.17422 0.81432 0.72659 0.66939 0.92193 0.88028 0.92044 0.22992 0.14159 0.22693 1.17422 0.81432 0.72656 0.66988 0.92126 0.88366 0.91787 0.22640 0.15033 0.22168 0.51843 0.28990 0.52242 0.26942 0.51853 0.28684 0.52276 0.28111 0.51904 0.28105 0.51905 0.28200 0.51578 0.26738 0.51574 0.27021 0.51755 0.26267 0.51702 0.27249 0.52032 0.26793 0.51632 0.26656 0.51746 0.26893 0.51940 0.27322 0.51619 0.27044 0.51546 0.26917 0.51888 0.27054 0.51835 0.26515 0.52075 0.26685 0.52213 0.27461 0.52152 0.26548 0.52084 0.27062 0.51947 0.28153 0.51942 0.28160 0.51954 0.28212 0.51945 0.28011 0.51638 0.26622 0.51573 0.27358 0.51578 0.27278 0.51566 0.27291 0.51568 0.27272 0.51638 0.26568 0.0948 0.0113 0.0090 0.0959 -99.5396 -102.4505 -99.9047 0.3020 0.2266 -0.6653 1.0920 -1.8189 0.7269 0.3020 0.2266 -0.6653 -5.1599 11.6705 3.2350 1.6198 5.8486 0.7516 1.6356 2.5211 -1.1998 -3.1171 -4088.9048 -2099.3930 -825.8779 13.1440 22.9964 10.1227 -25.6407 2.7752 3.4228 -1051.0276 -813.3075 -472.0313 -11.3025 2.8794 8.4910 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:14,15,6,7,8,9,12,13,10,11,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/rA:47CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s1;s1;s2;s2;s4;s5;s10;s11;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.784929 0.000000 1.571740 1.573612 0.000000 1.567090 3.493907 2.630945 0.000000 4.034603 1.571797 2.532409 4.681356 0.000000 1.559606 4.012216 2.498610 2.540642 4.980109 0.000000 1.552835 3.295270 2.607582 2.519174 4.775719 2.506476 0.000000 3.496081 1.556583 2.578224 4.489779 2.501749 4.645208 3.341823 0.000000 3.271301 1.551956 2.628607 3.303467 2.545842 4.741897 3.663677 2.522739 0.000000 2.659911 4.067957 3.180620 1.546034 4.825768 3.163045 3.962129 5.382034 3.856364 0.000000 4.597779 2.664896 3.235065 4.841520 1.546592 5.439587 5.654750 3.941547 3.060464 4.498379 0.000000 4.012790 5.306114 4.642462 2.568356 6.046838 4.527524 5.076657 6.615050 4.717902 1.547157 5.528460 0.000000 6.003697 4.018266 4.562707 6.324006 2.569090 6.664341 7.073978 5.056136 4.519974 5.843596 1.547149 6.824655 0.000000 5.235893 6.257854 5.608635 3.952532 6.680398 5.550265 6.465201 7.696781 5.727809 2.578118 5.833966 1.543840 6.887524 0.000000 6.911615 5.240319 5.626426 6.956935 3.952623 7.493435 8.127846 6.441192 5.475011 6.163623 2.577203 6.891453 1.543984 6.616342 0.000000 2.166401 2.157820 1.111673 3.534414 2.802667 2.547101 2.907589 2.630843 3.524729 4.098313 3.729772 5.613207 4.815477 6.524615 6.003210 0.000000 2.157360 2.181797 1.107843 2.768737 2.568199 2.718859 3.520189 3.479608 3.025484 2.728768 2.728109 4.210783 3.988271 4.922408 4.853230 1.762311 0.000000 2.170927 4.494810 3.555163 1.111734 5.752667 2.713003 2.693290 5.312588 4.281080 2.166839 5.948209 2.752564 7.419477 4.203220 8.017324 4.310834 3.751955 0.000000 2.198270 3.307171 2.959925 1.106572 4.580468 3.500226 2.709090 4.239902 2.665339 2.168558 4.778253 2.789156 6.315755 4.224460 6.968793 3.969623 3.235866 1.768479 0.000000 4.223153 2.189520 2.656560 5.135691 1.111495 4.869990 4.977427 2.772409 3.499220 5.279339 2.174733 6.635894 2.749203 7.230201 4.207688 2.481228 2.674683 6.152903 5.232702 0.000000 4.912957 2.185803 3.480295 5.532343 1.111018 5.962353 5.426410 2.587006 2.843140 5.767453 2.165421 6.889081 2.801663 7.535569 4.226431 3.693256 3.653695 6.591492 5.263777 1.776393 0.000000 2.210696 4.926290 3.484951 2.714438 5.999531 1.106929 2.796291 5.510509 5.449812 3.390595 6.401360 4.492777 7.669249 5.573232 8.414950 3.620208 3.694975 2.418568 3.710670 5.955356 6.963879 0.000000 2.207356 4.226284 2.789097 3.509924 5.125252 1.106573 2.700600 4.549099 5.212452 4.218103 5.805842 5.620489 6.920044 6.622589 7.891293 2.381041 3.191566 3.685748 4.353779 4.814447 6.047911 1.789862 0.000000 2.221359 4.252545 2.689473 2.882538 4.921411 1.105621 3.491678 5.130630 5.016217 2.929875 5.113858 4.328202 6.209558 5.077882 6.888410 2.753115 2.450454 3.199794 3.908789 4.748503 5.987924 1.789764 1.784250 0.000000 2.209723 3.442186 2.815182 3.503766 4.806090 2.794504 1.106006 3.089118 4.158529 4.836350 5.896327 6.069993 7.197532 7.393961 8.385178 2.693963 3.830880 3.724404 3.735566 4.806706 5.389995 3.226637 2.528928 3.785265 0.000000 2.217884 3.123071 2.962965 2.756283 4.691440 3.494242 1.105122 3.045213 3.116883 4.234231 5.602126 5.174564 7.066567 6.613165 8.130611 3.453115 3.906582 3.028413 2.479082 5.094906 5.169076 3.786181 3.760082 4.385183 1.790712 0.000000 2.194372 4.367156 3.555843 2.766804 5.841017 2.692725 1.107492 4.429285 4.589552 4.231283 6.624904 5.156684 8.061818 6.596227 9.037616 3.833950 4.336399 2.470559 3.063422 6.031206 6.518978 2.521868 2.946657 3.750138 1.787983 1.783231 0.000000 3.836466 2.207978 2.809030 5.076603 2.729538 4.669177 3.724867 1.107245 3.499145 5.909860 4.247872 7.268521 5.149277 8.289241 6.615703 2.401330 3.666140 5.864584 5.028074 2.538413 2.865455 5.605329 4.333917 5.108374 3.181711 3.703946 4.783260 0.000000 3.287699 2.223287 2.882493 4.268808 3.496311 4.484949 2.666933 1.102344 2.815877 5.421070 4.835481 6.580887 6.062566 7.818583 7.388666 2.987818 3.929219 4.913522 3.968335 3.783030 3.638453 5.187342 4.384026 5.177929 2.398001 2.225566 3.672693 1.786525 0.000000 4.502446 2.200591 3.541958 5.321289 2.729374 5.724488 4.300359 1.107426 2.739275 6.149905 4.132186 7.270407 5.097329 8.307117 6.494811 3.660622 4.320512 6.172293 4.900647 3.155328 2.342593 6.577693 5.655901 6.172965 4.086965 3.807513 5.359017 1.788040 1.783706 0.000000 4.353390 2.191802 3.568367 4.387068 2.694987 5.810679 4.622555 2.804344 1.107671 4.848595 3.188085 5.581909 4.442850 6.479515 5.406165 4.337708 3.918448 5.344689 3.665888 3.744107 2.553639 6.545730 6.213795 6.060305 5.011047 3.958787 5.564158 3.795996 3.233067 2.563256 0.000000 3.136096 2.209907 2.994468 3.067149 3.516400 4.693189 3.126760 2.723968 1.104644 3.978871 4.141542 4.715805 5.616581 5.935585 6.558802 3.872009 3.603159 3.849670 2.232820 4.361244 3.776708 5.232710 5.176258 5.174317 3.738759 2.342087 3.936372 3.774366 2.563410 2.999203 1.782274 0.000000 3.362837 2.218957 2.844091 2.976094 2.898159 4.733116 4.095024 3.506464 1.104068 3.131759 2.841377 3.835561 4.337457 4.716334 5.017718 3.883550 2.863044 3.997459 2.375141 3.865359 3.379233 5.379241 5.390829 4.825927 4.756070 3.683444 4.899369 4.382238 3.812281 3.790107 1.786422 1.786894 0.000000 2.895514 4.628325 3.448922 2.193409 5.266271 2.811036 4.300574 5.902263 4.719097 1.108853 4.924997 2.173547 6.130229 2.798807 6.407239 4.144122 2.861303 2.549417 3.094546 5.512274 6.298716 2.971331 3.858716 2.288345 5.053073 4.813619 4.473372 6.254205 5.968335 6.767319 5.734371 4.889881 4.069128 0.000000 2.951291 3.527226 2.887729 2.192852 4.001942 3.620710 4.332122 4.995704 3.335683 1.108973 3.467704 2.172423 4.781644 2.790237 5.070330 3.849081 2.213416 3.094066 2.524306 4.521790 4.932987 4.121384 4.550649 3.259637 5.093035 4.499320 4.839010 5.524436 5.246571 5.662586 4.221935 3.752501 2.496042 1.776235 0.000000 4.117285 2.905734 2.912418 4.266465 2.198016 4.758397 5.391276 4.345841 3.346659 3.691046 1.109412 4.777266 2.172620 4.993831 2.798517 3.464463 2.085694 5.335778 4.412237 2.575396 3.096491 5.678351 5.230271 4.277528 5.717765 5.505127 6.263015 4.606646 5.113343 4.772679 3.781238 4.321209 2.895951 3.970952 2.658753 0.000000 4.902473 2.949113 3.736283 4.849379 2.188821 5.938296 5.880180 4.244811 2.749790 4.482868 1.108265 5.258261 2.173463 5.554388 2.788266 4.440970 3.311182 5.947923 4.571208 3.095455 2.498782 6.805553 6.431136 5.685585 6.266658 5.650781 6.813471 4.787510 5.039504 4.279531 2.680683 3.825238 2.348994 5.110305 3.437058 1.775929 0.000000 4.256859 5.994872 5.194988 2.793105 6.892238 4.586411 5.137458 7.175491 5.446858 2.179020 6.511547 1.109484 7.840791 2.182258 7.959450 6.096117 4.889557 2.513875 3.121429 7.425137 7.750700 4.281321 5.686639 4.506586 6.165106 5.306577 4.976456 7.808183 6.992824 7.896049 6.365293 5.259814 4.682289 2.524350 3.087789 5.743115 6.289013 0.000000 4.289423 5.189723 4.838531 2.785377 5.983232 5.119090 5.154889 6.445821 4.300269 2.179641 5.497422 1.109550 6.844825 2.182263 6.937974 5.897630 4.542073 3.055079 2.547035 6.724180 6.688968 5.141350 6.173285 5.068792 6.189840 5.012923 5.297124 7.233116 6.380937 6.968120 5.042642 4.215791 3.403680 3.089011 2.530127 4.933766 5.029635 1.774193 0.000000 6.621787 4.290405 5.137440 6.991798 2.781696 7.412830 7.521859 5.079981 4.716197 6.664125 2.179334 7.616322 1.109520 7.760352 2.182087 5.353478 4.752492 8.101071 6.850392 3.033345 2.555159 8.435471 7.602878 7.070457 7.581505 7.393358 8.561365 5.186455 6.131810 4.886483 4.388105 5.804336 4.707078 7.049641 5.608910 3.088320 2.532679 8.636979 7.512860 0.000000 6.065630 4.267182 4.578087 6.598183 2.798751 6.508459 7.150780 5.175842 5.088578 6.152643 2.179312 7.282811 1.109274 7.356624 2.182839 4.584967 3.997840 7.660051 6.742535 2.516977 3.153927 7.556475 6.623847 5.997480 7.142227 7.286881 8.133569 5.034649 6.202340 5.335356 5.136757 6.143938 4.999382 6.266502 5.161152 2.521771 3.088386 8.239012 7.439358 1.774422 0.000000 6.161243 7.181508 6.615926 4.767865 7.635822 6.514009 7.280524 8.594449 6.494769 3.541723 6.758443 2.204605 7.787693 1.105712 7.413811 7.564877 5.981702 4.878463 4.911059 8.248415 8.432132 6.432218 7.604771 6.101530 8.263377 7.350894 7.327944 9.250729 8.664718 9.153952 7.179200 6.621843 5.466742 3.814388 3.807535 5.982616 6.363408 2.530844 2.530191 8.616837 8.325676 0.000000 5.422360 5.950815 5.482742 4.277396 6.142714 5.857893 6.726160 7.459821 5.415495 2.845204 5.112827 2.198397 6.041509 1.106618 5.637176 6.406370 4.694910 4.773802 4.442203 6.730107 6.945088 6.077338 6.873719 5.312653 7.593463 6.810520 7.027370 8.049220 7.725169 7.978460 6.045730 5.808007 4.345694 3.164529 2.603940 4.323687 4.777018 3.108957 2.549424 6.901018 6.581205 1.787235 0.000000 5.397330 6.669908 5.802827 4.282994 7.037601 5.396618 6.713331 8.103442 6.370455 2.845562 6.197773 2.198332 7.158112 1.106613 6.863674 6.591947 5.035251 4.445035 4.797141 7.436091 7.979976 5.365397 6.438486 4.776957 7.573936 7.031295 6.787815 8.573962 8.241709 8.806312 7.193326 6.610159 5.412593 2.613619 3.152802 5.234985 6.097309 2.548649 3.108917 8.118748 7.480093 1.787178 1.785545 0.000000 6.641009 5.405166 5.487064 6.607995 4.286078 7.051978 7.985745 6.732220 5.677055 5.637996 2.845008 6.336809 2.198351 5.915074 1.106589 5.879991 4.563848 7.611355 6.761001 4.462155 4.802194 7.915573 7.514609 6.328520 8.298966 8.102776 8.814406 6.886348 7.610307 6.953449 5.809591 6.710729 5.086006 5.741488 4.593183 2.613385 3.149728 7.375857 6.532241 3.108713 2.548857 6.737054 4.957454 6.033357 0.000000 7.152277 5.420556 5.961523 6.999745 4.272482 7.896278 8.318275 6.655576 5.340109 6.191878 2.842382 6.716118 2.197917 6.409992 1.106556 6.498134 5.238551 8.054021 6.865358 4.772580 4.427538 8.760445 8.392739 7.356512 8.679059 8.195689 9.209529 6.996433 7.549550 6.610550 5.151838 6.395602 4.793296 6.589064 5.090548 3.163940 2.599984 7.816929 6.612514 2.548716 3.108888 7.092720 5.374161 6.810741 1.785560 0.000000 7.910030 6.166555 6.571399 8.027883 4.768707 8.420212 9.113572 7.257782 6.482754 7.226382 3.541208 7.955578 2.204949 7.601330 1.105676 6.837722 5.811996 9.086287 8.060085 4.879488 4.919315 9.366640 8.746835 7.778813 9.301588 9.134837 10.042767 7.335398 8.255700 7.249077 6.340198 7.578566 6.087349 7.407534 6.143016 3.814096 3.806041 9.019388 8.022945 2.530003 2.532496 8.374828 6.603188 7.791845 1.787362 1.787220 0.000000 0.5015987 0.3727051 0.2518148 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= 210 211 211 211 211 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 11935 NPrTT= 57702 LenC2= 11096 LenP2D= 35201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.79D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 210 210 210 210 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -589.394277311672 -589.561690587880 -0.167413276208 -589.928611493300 -0.366920905419 -589.928708152926 -0.000096659627 -589.931128030989 -0.002419878063 -589.931140400138 -0.000012369149 -589.931142897557 -0.000002497419 -589.930971796603 0.000171100954 -589.930972819004 -0.000001022400 -589.930972821473 -0.000000002470 -589.930972841265 -0.000000019792 -589.930972842250 -0.000000000985 -589.930972842289 -0.000000000039 -589.930972842286 0.000000000003 -589.930972842 14 5.872131853637e+02 -3.582533466299e+03 1.297343576690e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754195. IVT= 158600 IEndB= 158600 NGot= 402653184 MDV= 137868070 LenX= 137868070 LenY= 137821833 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.72872881e-02 4.44416136e-03 3.54269691e-03 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003683092 -0.000621886 -0.001938781 -0.002900099 0.003118079 -0.012581229 -0.004535044 -0.000473572 0.004736826 0.006701395 0.000522958 -0.004462451 -0.007310308 0.001253609 0.005205361 0.003902485 -0.000978320 0.000690421 -0.007561268 0.002589299 -0.002131700 0.011926317 -0.002294497 0.005429356 0.000044233 -0.002541918 0.001617534 -0.004831047 0.006510009 0.005773163 0.002852927 0.008857534 0.002098264 0.003704252 -0.001500294 -0.003186459 -0.003749372 -0.003158256 0.000020339 -0.003714297 -0.004864512 0.002428670 0.005434853 -0.002196430 -0.001883147 0.003126196 0.005113093 -0.003577088 0.000540549 -0.007898100 -0.001609845 -0.006227426 0.004005828 -0.002993748 0.002527652 0.000231997 0.008670047 0.000761421 0.005496281 -0.005611820 0.003464330 0.000994671 0.007290946 -0.006781104 0.000872482 0.000293444 0.003786981 0.004967372 -0.003011296 0.001712937 -0.006385889 -0.002564987 0.005325379 0.004148416 -0.000415633 0.002636690 0.001648641 0.007432026 -0.006445765 0.000222852 -0.004447513 -0.001142253 0.004956096 -0.004402947 -0.007119814 0.001522174 -0.000237294 0.007002523 -0.000037300 0.005090222 0.005848629 -0.000048555 0.005023877 -0.007147163 0.001867468 0.001664487 -0.000819953 -0.006820891 -0.002160219 -0.000902847 -0.001446240 -0.007760008 0.007856347 -0.003025359 0.000858407 -0.004534901 -0.002296269 -0.006452386 -0.002698180 -0.005916857 0.004673072 -0.007076759 0.004163065 -0.000378159 0.000921328 0.003203057 0.007457234 0.003541363 0.003479399 0.006632954 0.002136014 0.006784286 -0.004000137 -0.004087059 -0.006413038 0.003130953 0.006527598 -0.003280309 0.000753270 -0.001050605 -0.002528475 -0.006995781 -0.003273073 -0.002688264 -0.006119184 -0.001915679 -0.005775213 0.004115417 0.007224708 -0.003338220 -0.002164480 0.012581229 0.004547119 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -589.939905013708 -589.939909846877 -0.000004833169 -589.939909845730 0.000000001147 -589.939909853548 -0.000000007817 -589.939909853849 -0.000000000301 -589.939909853860 -0.000000000011 -589.939909854 6 5.864364207733e+02 -3.574587653210e+03 1.293824538665e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754195. IVT= 158600 IEndB= 158600 NGot= 402653184 MDV= 137868070 LenX= 137868070 LenY= 137821833 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= 23005 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 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 -9.903812 -9.903805 -9.885032 -9.884569 -9.881001 -9.880272 -9.880020 -9.877716 -9.877234 -9.876824 -9.876441 -9.872634 -9.872491 -9.872464 -9.870460 -0.747788 -0.724968 -0.701055 -0.693129 -0.634996 -0.632515 -0.610664 -0.605719 -0.597176 -0.559813 -0.557072 -0.511779 -0.509954 -0.480735 -0.450843 -0.413263 -0.411887 -0.400688 -0.396043 -0.389752 -0.377772 -0.370640 -0.368870 -0.355926 -0.351341 -0.347733 -0.335742 -0.329653 -0.329188 -0.326836 -0.321294 -0.310078 -0.303245 -0.299509 -0.298426 -0.291712 -0.289541 -0.285994 -0.279562 -0.274206 -0.268670 -0.266309 -0.261068 -0.251446 -0.249495 -0.239659 0.063688 0.080481 0.087467 0.096527 0.098732 0.106615 0.108115 0.109859 0.112549 0.121751 0.125526 0.131715 0.133354 0.140276 0.144031 0.146933 0.151473 0.158522 0.162132 0.167301 0.173326 0.174329 0.176296 0.177266 0.182789 0.184801 0.186079 0.192622 0.194623 0.195497 0.200811 0.206829 0.207927 0.213539 0.215750 0.219648 0.224661 0.229694 0.235235 0.245454 0.246329 0.251781 0.254509 0.263669 0.271355 0.272681 0.276241 0.281225 0.287719 0.292429 0.300356 0.311003 0.319592 0.325518 0.329352 0.335969 0.343765 0.350025 0.353859 0.363147 0.372064 0.381228 0.388698 0.393754 0.398205 0.411259 0.414079 0.423146 0.433378 0.437026 0.442106 0.451380 0.465988 0.482803 0.484877 0.498580 0.500041 0.511580 0.520135 0.535070 0.558731 0.564319 0.576303 0.592528 0.612020 0.622437 0.637954 0.709270 0.728601 0.741121 0.797339 0.838847 0.860369 0.880498 0.892155 0.899566 0.932899 0.950942 0.964333 0.970886 0.974329 1.000269 1.009581 1.023052 1.026696 1.038631 1.055018 1.072686 1.076643 1.082488 1.089584 1.095206 1.103726 1.108109 1.121194 1.134341 1.145586 1.153384 1.167417 1.184375 1.189329 1.195504 1.205324 1.212974 1.219953 1.240661 1.252728 1.263764 1.285658 1.301253 1.325795 1.345552 1.351365 1.388658 1.401551 1.500907 1.521270 1.556209 22.486673 22.519288 22.569687 22.594039 22.631941 22.636877 22.651095 22.665645 22.667567 22.674354 22.678101 22.699253 22.704458 22.736431 22.738576 15.960651 15.961403 15.958813 15.958798 15.957903 15.957740 15.957363 15.957204 15.957073 15.957670 15.957680 15.956212 15.956237 15.956092 15.956049 1.277390 1.319659 1.336219 1.351514 1.370452 1.375205 1.303405 1.328234 1.357196 1.404741 1.390377 1.233538 1.274631 1.326628 1.259989 0.862528 0.870597 0.939525 0.914167 0.969203 0.980677 0.993833 0.990500 0.963469 1.004717 1.035442 1.071449 1.068081 1.061779 1.156948 1.102575 1.067435 1.118576 1.094145 1.139823 1.140280 1.165284 1.170661 1.175140 1.164865 1.084321 1.169564 1.363789 1.361647 1.349360 1.391761 1.053616 0.943910 0.987860 1.027834 1.050384 1.145827 1.032986 1.166784 1.074557 1.067927 0.989369 1.050658 1.083627 1.164321 1.087920 0.822782 1.211847 1.168542 1.090145 1.044040 1.076180 1.081477 1.076637 0.952046 1.119474 0.987097 1.065234 1.092009 1.123490 1.154056 1.152545 1.158938 1.195744 1.155516 1.117509 1.210071 1.172482 1.298623 1.389825 1.509965 1.427277 1.491901 1.513818 1.463536 1.327515 1.522686 1.342793 1.298082 1.403997 1.426575 1.402959 1.441908 1.360666 1.581515 1.463047 1.461536 1.378689 1.251255 1.620202 1.448882 1.743883 1.635449 1.875498 1.916025 1.709679 1.947397 2.364050 2.337519 2.070159 1.922760 2.465983 2.265694 1.960168 1.718053 2.111327 2.569055 2.247402 1.772294 2.176382 2.101687 2.008016 2.020488 2.023545 1.835138 1.961382 1.853430 2.010075 1.827967 1.970311 2.125453 2.097960 2.346134 3.036593 3.057318 2.869741 2.926268 2.975440 3.099022 3.106375 3.162155 2.963453 3.022125 2.844840 2.959104 2.825919 2.575340 2.895563 2.726971 2.658528 2.678108 2.632745 2.703844 2.632229 2.623328 2.677912 2.738863 2.661601 2.700590 2.707385 2.635120 2.630398 2.598662 2.639003 2.757679 2.663347 2.715056 2.740169 2.712363 2.748206 2.744147 2.745786 2.789535 2.729312 2.860833 2.821685 3.053354 2.963787 3.084815 57.415879 57.415934 57.410691 57.406787 57.401357 57.396775 57.397675 57.398915 57.389846 57.388909 57.391128 57.382318 57.384720 57.385187 57.386215 5.864364207733D+02 PT4867.200S 2017-07-19T00:25:38.000+02:00 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 45 46 47 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.370197 0.411736 -0.526103 -0.429666 -0.465344 -0.788098 -0.767151 -0.758666 -0.783480 -0.397492 -0.394418 -0.365581 -0.364872 -0.705605 -0.706176 0.191676 0.208165 0.194635 0.196132 0.199904 0.198946 0.216835 0.214049 0.219774 0.210489 0.211746 0.217123 0.213617 0.207373 0.213371 0.215373 0.210578 0.216497 0.212402 0.203259 0.213005 0.208542 0.199001 0.198980 0.198338 0.200439 0.217393 0.210688 0.211436 0.211426 0.211595 0.217935 0.00000 -9.88027 -9.88002 -9.87772 -9.87723 -9.87682 -9.87644 -9.87263 -9.87249 -9.87246 -9.87046 -0.74779 -0.72497 -0.70106 -0.69313 -0.63500 -0.63252 -0.61066 -0.60572 -0.59718 -0.55981 -0.55707 -0.51178 -0.50995 -0.48074 -0.45084 -0.41326 -0.41189 -0.40069 -0.39604 -0.38975 -0.37777 -0.37064 -0.36887 -0.35593 -0.35134 -0.34773 -0.33574 -0.32965 -0.32919 -0.32684 -0.32129 -0.31008 -0.30324 -0.29951 -0.29843 -0.29171 -0.28954 -0.28599 -0.27956 -0.27421 -0.26867 -0.26631 -0.26107 -0.25145 -0.24950 -0.23966 0.06369 0.08048 0.08747 0.09653 0.09873 0.10662 0.10812 0.10986 0.11255 0.12175 0.12553 0.13172 0.13335 0.14028 0.14403 0.14693 0.15147 0.15852 0.16213 0.16730 0.17333 0.17433 0.17630 0.17727 0.18279 0.18480 0.18608 0.19262 0.19462 0.19550 0.20081 0.20683 0.20793 0.21354 0.21575 0.21965 0.22466 0.22969 0.23524 0.24545 0.24633 0.25178 0.25451 0.26367 0.27136 0.27268 0.27624 0.28123 0.28772 0.29243 0.30036 0.31100 0.31959 0.32552 0.32935 0.33597 0.34376 0.35002 0.35386 0.36315 0.37206 0.38123 0.38870 0.39375 0.39820 0.41126 0.41408 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0.03188 -0.05190 0.05929 0.00098 -0.00550 0.04336 0.06644 -0.00412 0.02860 -0.00810 -0.01115 0.00070 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.17442 0.81397 0.72376 0.50402 0.84794 0.85100 0.84646 -0.00408 -0.03371 -0.07123 1.17442 0.81396 0.72253 0.51388 0.84861 0.84968 0.84723 -0.02154 -0.06825 -0.05112 1.17434 0.81405 0.71856 0.70135 0.85519 0.91914 0.86771 0.07878 0.19690 0.15663 1.17432 0.81412 0.72122 0.66163 0.89253 0.85627 0.90068 0.15370 0.04593 0.18199 1.17435 0.81411 0.72268 0.66086 0.86680 0.86367 0.91042 0.12203 0.08912 0.20408 1.17428 0.81422 0.72448 0.71705 0.90840 0.91578 0.87087 0.24136 0.24259 0.15531 1.17427 0.81422 0.72396 0.71804 0.91067 0.88214 0.90645 0.23025 0.17681 0.22034 1.17428 0.81421 0.72419 0.71780 0.91789 0.87062 0.91051 0.24249 0.15823 0.23729 1.17426 0.81423 0.72288 0.72969 0.91267 0.91010 0.88149 0.22571 0.22431 0.19033 1.17429 0.81419 0.72295 0.62550 0.89579 0.86224 0.89771 0.17083 0.05149 0.18443 1.17430 0.81421 0.72370 0.61872 0.87370 0.86965 0.91185 0.11429 0.08489 0.19013 1.17431 0.81426 0.72353 0.61266 0.89609 0.85448 0.89763 0.16900 0.03861 0.16888 1.17431 0.81427 0.72335 0.61356 0.87417 0.86276 0.91144 0.13128 0.06084 0.18628 1.17426 0.81435 0.72473 0.68520 0.91350 0.87562 0.90963 0.22760 0.15476 0.22113 1.17426 0.81435 0.72477 0.68527 0.91588 0.86738 0.91549 0.22989 0.14088 0.23292 0.51414 0.30275 0.51787 0.27902 0.51342 0.30633 0.51797 0.27221 0.51383 0.29749 0.51384 0.29405 0.51148 0.27719 0.51168 0.27779 0.51283 0.27138 0.51195 0.27564 0.51391 0.27901 0.51123 0.28191 0.51188 0.28093 0.51540 0.24634 0.51161 0.28201 0.51147 0.27916 0.51371 0.28361 0.51453 0.26023 0.51520 0.28060 0.51575 0.28721 0.51527 0.29645 0.51567 0.27914 0.51402 0.29311 0.51402 0.29283 0.51402 0.29304 0.51420 0.29085 0.51147 0.27322 0.51088 0.27959 0.51098 0.27942 0.51096 0.27934 0.51094 0.27944 0.51145 0.27290 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 45 46 47 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.347448 0.370613 -0.482640 -0.402389 -0.428096 -0.764347 -0.757161 -0.767491 -0.785677 -0.399418 -0.375442 -0.349462 -0.352254 -0.700792 -0.701095 0.183117 0.203107 0.180259 0.209816 0.188683 0.192107 0.211326 0.210531 0.215791 0.212402 0.207082 0.206854 0.207191 0.238259 0.206380 0.209369 0.202679 0.225243 0.204195 0.197037 0.188272 0.205187 0.192865 0.193142 0.192941 0.194953 0.215318 0.209528 0.209600 0.209700 0.209620 0.215648 0.00000 2.18440661e-02 -5.10552762e-03 -5.26659968e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0555 -0.0130 -0.0134 0.0586 -99.9480 -102.3818 -100.3063 0.2290 0.4431 -0.5343 0.9307 -1.5031 0.5724 0.2290 0.4431 -0.5343 -3.5130 8.8105 2.8264 -0.6526 2.0445 0.9502 3.5444 1.0451 -1.0997 -1.0682 -3467.7584 -2649.3784 -714.5270 72.1595 -91.9915 84.9686 -103.1067 -104.9387 -68.1792 -1026.8598 -695.7525 -543.3973 -24.8948 -39.6999 31.3144 0 -589.9399099 8.565E-9 8.029E-6 0.6919656,-1.1175246,0.4255589,0.1702607,0.3294318,-0.3972687 C01 [X(C15H32)] 0.0218441 -0.0051055 -0.0052666 @ -0.000004660 -0.000008463 -0.000002454 -0.000017332 0.000008403 -0.000022531 0.000020899 0.000001989 0.000024007 -0.000002135 0.000011620 0.000014513 0.000016314 -0.000007227 -0.000004442 -0.000012212 0.000007815 0.000005838 0.000004112 0.000008157 0.000009253 -0.000004734 -0.000008753 0.000000276 -0.000007584 -0.000009638 0.000025650 -0.000006455 -0.000012133 0.000001807 0.000010132 -0.000000359 -0.000011896 0.000006387 -0.000006628 -0.000003879 -0.000011798 -0.000009849 -0.000014443 -0.000000906 0.000014055 0.000010046 -0.000003123 0.000015399 -0.000005200 -0.000005141 -0.000001923 -0.000003354 -0.000006283 0.000009304 -0.000004235 0.000004314 0.000003656 0.000010267 -0.000000781 -0.000007296 0.000004419 -0.000001599 -0.000000143 -0.000004666 0.000002364 -0.000003744 -0.000012082 -0.000006977 -0.000002336 0.000007590 -0.000008299 -0.000001290 0.000007431 -0.000007283 0.000002436 0.000005530 0.000001181 -0.000006729 0.000004051 -0.000000714 -0.000005751 0.000002307 0.000001629 -0.000004577 0.000009648 -0.000001929 -0.000002406 -0.000002253 0.000006767 0.000003837 -0.000001535 0.000005431 0.000002498 -0.000003710 0.000008694 0.000002139 -0.000012005 0.000010138 0.000000614 -0.000002453 0.000008581 0.000007069 -0.000009990 -0.000004881 -0.000000367 0.000010619 0.000000043 -0.000002523 0.000003611 0.000000245 0.000001887 -0.000003683 0.000001511 -0.000000783 -0.000006503 0.000001041 -0.000002458 0.000013863 0.000005423 -0.000000392 0.000008229 -0.000001850 0.000001383 -0.000010040 0.000003544 0.000001129 -0.000012339 0.000001655 0.000001416 0.000006692 -0.000000364 -0.000001404 0.000003796 -0.000001274 -0.000001011 0.000006337 -0.000005708 -0.000000741 -0.000008047 0.000008052 -0.000001001 -0.000013075 -0.000004436 0.000005118 -0.000020965 180.16049999999996 AuxInfo=1/0/N:14,15,6,7,8,9,12,13,10,11,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/rA:47CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s1;s1;s2;s2;s4;s5;s10;s11;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000144637 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C15H32)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.16049999999996 0 1 AuxInfo=1/0/N:14,15,6,7,8,9,12,13,10,11,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/rA:47CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s1;s1;s2;s2;s4;s5;s10;s11;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;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-27459.inp" -scrdir="/scratch/" chk=000144637-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 000144637 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000323 0.000094 0.083653 0.025272 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.723547e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1104.3867629948 214 488 214 61 61 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 47 47 47 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 0 0 0 180.16049999999996 AuxInfo=1/0/N:14,15,6,7,8,9,12,13,10,11,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/rA:47CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s1;s1;s2;s2;s4;s5;s10;s11;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.784929 0.000000 1.571741 1.573613 0.000000 1.567090 3.493907 2.630945 0.000000 4.034603 1.571797 2.532409 4.681356 0.000000 1.559607 4.012217 2.498611 2.540642 4.980109 0.000000 1.552835 3.295271 2.607584 2.519174 4.775719 2.506476 0.000000 3.496080 1.556583 2.578223 4.489778 2.501749 4.645208 3.341823 0.000000 3.271300 1.551956 2.628607 3.303467 2.545843 4.741897 3.663677 2.522738 0.000000 2.659910 4.067957 3.180620 1.546034 4.825767 3.163045 3.962129 5.382033 3.856363 0.000000 4.597779 2.664895 3.235065 4.841520 1.546591 5.439588 5.654750 3.941547 3.060465 4.498378 0.000000 4.012790 5.306114 4.642462 2.568356 6.046838 4.527525 5.076657 6.615049 4.717902 1.547157 5.528460 0.000000 6.003696 4.018265 4.562706 6.324006 2.569089 6.664342 7.073978 5.056136 4.519974 5.843596 1.547149 6.824655 0.000000 5.235893 6.257854 5.608635 3.952532 6.680398 5.550266 6.465202 7.696780 5.727809 2.578119 5.833966 1.543840 6.887524 0.000000 6.911615 5.240319 5.626425 6.956935 3.952624 7.493436 8.127847 6.441192 5.475013 6.163623 2.577204 6.891453 1.543985 6.616342 0.000000 2.166402 2.157820 1.111673 3.534414 2.802667 2.547101 2.907590 2.630843 3.524729 4.098313 3.729772 5.613206 4.815477 6.524615 6.003210 0.000000 2.157360 2.181797 1.107843 2.768737 2.568199 2.718860 3.520189 3.479608 3.025484 2.728768 2.728109 4.210783 3.988271 4.922408 4.853230 1.762311 0.000000 2.170927 4.494810 3.555164 1.111734 5.752667 2.713003 2.693290 5.312588 4.281080 2.166840 5.948209 2.752564 7.419477 4.203221 8.017325 4.310834 3.751956 0.000000 2.198270 3.307172 2.959926 1.106572 4.580469 3.500226 2.709091 4.239902 2.665339 2.168558 4.778253 2.789156 6.315755 4.224459 6.968794 3.969624 3.235866 1.768479 0.000000 4.223153 2.189520 2.656560 5.135691 1.111495 4.869990 4.977427 2.772408 3.499220 5.279339 2.174734 6.635894 2.749203 7.230201 4.207688 2.481228 2.674683 6.152903 5.232703 0.000000 4.912956 2.185802 3.480295 5.532343 1.111017 5.962353 5.426410 2.587006 2.843141 5.767453 2.165421 6.889080 2.801663 7.535569 4.226432 3.693255 3.653694 6.591491 5.263777 1.776393 0.000000 2.210696 4.926291 3.484952 2.714439 5.999531 1.106928 2.796292 5.510509 5.449812 3.390595 6.401361 4.492778 7.669249 5.573232 8.414951 3.620208 3.694976 2.418569 3.710671 5.955357 6.963879 0.000000 2.207356 4.226285 2.789098 3.509924 5.125252 1.106573 2.700601 4.549098 5.212452 4.218103 5.805842 5.620489 6.920043 6.622590 7.891294 2.381041 3.191566 3.685748 4.353780 4.814447 6.047911 1.789862 0.000000 2.221360 4.252545 2.689473 2.882539 4.921411 1.105622 3.491679 5.130629 5.016217 2.929875 5.113858 4.328203 6.209558 5.077883 6.888410 2.753115 2.450455 3.199794 3.908789 4.748504 5.987924 1.789764 1.784251 0.000000 2.209724 3.442187 2.815183 3.503767 4.806091 2.794504 1.106006 3.089118 4.158529 4.836350 5.896327 6.069993 7.197532 7.393961 8.385179 2.693964 3.830880 3.724403 3.735567 4.806706 5.389995 3.226637 2.528929 3.785266 0.000000 2.217884 3.123072 2.962966 2.756282 4.691440 3.494242 1.105122 3.045213 3.116882 4.234231 5.602126 5.174564 7.066567 6.613165 8.130611 3.453114 3.906581 3.028412 2.479082 5.094906 5.169075 3.786181 3.760082 4.385183 1.790711 0.000000 2.194372 4.367156 3.555844 2.766804 5.841018 2.692725 1.107492 4.429284 4.589551 4.231283 6.624904 5.156684 8.061818 6.596227 9.037617 3.833950 4.336400 2.470558 3.063422 6.031206 6.518978 2.521869 2.946657 3.750138 1.787982 1.783231 0.000000 3.836466 2.207978 2.809030 5.076604 2.729537 4.669178 3.724868 1.107245 3.499145 5.909860 4.247872 7.268521 5.149276 8.289241 6.615703 2.401330 3.666140 5.864584 5.028074 2.538412 2.865454 5.605330 4.333917 5.108374 3.181712 3.703947 4.783261 0.000000 3.287699 2.223288 2.882493 4.268808 3.496311 4.484949 2.666934 1.102344 2.815876 5.421069 4.835481 6.580887 6.062566 7.818583 7.388666 2.987818 3.929218 4.913522 3.968336 3.783030 3.638453 5.187342 4.384027 5.177930 2.398001 2.225566 3.672694 1.786525 0.000000 4.502446 2.200591 3.541958 5.321289 2.729373 5.724489 4.300359 1.107427 2.739274 6.149904 4.132185 7.270407 5.097329 8.307117 6.494811 3.660623 4.320512 6.172293 4.900648 3.155328 2.342592 6.577694 5.655902 6.172965 4.086965 3.807514 5.359018 1.788040 1.783706 0.000000 4.353390 2.191801 3.568367 4.387068 2.694986 5.810679 4.622556 2.804344 1.107671 4.848595 3.188084 5.581909 4.442849 6.479515 5.406166 4.337708 3.918448 5.344689 3.665889 3.744106 2.553638 6.545731 6.213795 6.060305 5.011047 3.958787 5.564158 3.795995 3.233067 2.563255 0.000000 3.136096 2.209907 2.994468 3.067148 3.516400 4.693189 3.126759 2.723968 1.104644 3.978871 4.141542 4.715805 5.616581 5.935586 6.558803 3.872009 3.603159 3.849670 2.232820 4.361244 3.776708 5.232710 5.176258 5.174317 3.738759 2.342087 3.936371 3.774366 2.563409 2.999203 1.782275 0.000000 3.362836 2.218957 2.844091 2.976094 2.898159 4.733117 4.095025 3.506464 1.104069 3.131759 2.841377 3.835560 4.337457 4.716334 5.017718 3.883550 2.863044 3.997459 2.375141 3.865359 3.379233 5.379242 5.390829 4.825927 4.756070 3.683444 4.899369 4.382238 3.812281 3.790108 1.786422 1.786895 0.000000 2.895514 4.628325 3.448923 2.193410 5.266272 2.811036 4.300575 5.902263 4.719097 1.108853 4.924997 2.173546 6.130229 2.798807 6.407239 4.144122 2.861304 2.549418 3.094546 5.512275 6.298716 2.971332 3.858717 2.288346 5.053073 4.813619 4.473373 6.254206 5.968335 6.767320 5.734371 4.889881 4.069128 0.000000 2.951291 3.527226 2.887729 2.192852 4.001942 3.620711 4.332122 4.995704 3.335683 1.108973 3.467704 2.172423 4.781644 2.790236 5.070331 3.849082 2.213416 3.094066 2.524305 4.521790 4.932987 4.121385 4.550649 3.259638 5.093035 4.499320 4.839010 5.524436 5.246570 5.662586 4.221935 3.752501 2.496042 1.776235 0.000000 4.117285 2.905733 2.912417 4.266465 2.198015 4.758397 5.391276 4.345840 3.346659 3.691046 1.109412 4.777266 2.172620 4.993832 2.798517 3.464463 2.085694 5.335778 4.412238 2.575396 3.096490 5.678352 5.230271 4.277528 5.717765 5.505127 6.263015 4.606645 5.113343 4.772678 3.781237 4.321209 2.895951 3.970953 2.658754 0.000000 4.902472 2.949112 3.736282 4.849379 2.188820 5.938296 5.880180 4.244810 2.749790 4.482867 1.108265 5.258261 2.173464 5.554388 2.788267 4.440969 3.311181 5.947923 4.571208 3.095455 2.498782 6.805553 6.431136 5.685585 6.266658 5.650781 6.813471 4.787510 5.039503 4.279530 2.680682 3.825237 2.348993 5.110305 3.437058 1.775929 0.000000 4.256858 5.994872 5.194989 2.793105 6.892238 4.586411 5.137458 7.175490 5.446857 2.179021 6.511547 1.109485 7.840791 2.182259 7.959450 6.096117 4.889557 2.513875 3.121428 7.425138 7.750700 4.281321 5.686639 4.506586 6.165106 5.306577 4.976456 7.808183 6.992824 7.896049 6.365293 5.259814 4.682288 2.524350 3.087789 5.743116 6.289012 0.000000 4.289423 5.189723 4.838531 2.785377 5.983233 5.119090 5.154889 6.445820 4.300269 2.179642 5.497422 1.109551 6.844825 2.182264 6.937974 5.897630 4.542073 3.055079 2.547034 6.724180 6.688968 5.141350 6.173285 5.068792 6.189839 5.012922 5.297124 7.233116 6.380936 6.968120 5.042642 4.215791 3.403680 3.089011 2.530127 4.933767 5.029635 1.774192 0.000000 6.621786 4.290404 5.137439 6.991798 2.781696 7.412830 7.521859 5.079981 4.716197 6.664124 2.179333 7.616321 1.109520 7.760352 2.182088 5.353478 4.752491 8.101071 6.850392 3.033345 2.555159 8.435471 7.602878 7.070457 7.581505 7.393358 8.561365 5.186454 6.131809 4.886482 4.388104 5.804336 4.707077 7.049641 5.608910 3.088320 2.532679 8.636978 7.512859 0.000000 6.065630 4.267182 4.578087 6.598184 2.798752 6.508460 7.150781 5.175842 5.088579 6.152643 2.179313 7.282810 1.109274 7.356624 2.182839 4.584967 3.997840 7.660052 6.742535 2.516978 3.153928 7.556476 6.623848 5.997480 7.142228 7.286882 8.133569 5.034649 6.202340 5.335357 5.136757 6.143939 4.999383 6.266502 5.161152 2.521772 3.088387 8.239012 7.439358 1.774423 0.000000 6.161242 7.181508 6.615926 4.767865 7.635822 6.514009 7.280524 8.594449 6.494769 3.541723 6.758443 2.204604 7.787694 1.105712 7.413812 7.564877 5.981702 4.878463 4.911058 8.248415 8.432132 6.432218 7.604771 6.101530 8.263377 7.350893 7.327944 9.250729 8.664718 9.153951 7.179200 6.621843 5.466742 3.814388 3.807535 5.982616 6.363408 2.530844 2.530191 8.616836 8.325676 0.000000 5.422360 5.950815 5.482742 4.277396 6.142714 5.857894 6.726161 7.459821 5.415496 2.845205 5.112827 2.198396 6.041509 1.106617 5.637176 6.406370 4.694910 4.773803 4.442203 6.730107 6.945089 6.077339 6.873719 5.312653 7.593463 6.810520 7.027370 8.049220 7.725169 7.978461 6.045731 5.808008 4.345694 3.164528 2.603940 4.323688 4.777018 3.108958 2.549425 6.901018 6.581206 1.787235 0.000000 5.397330 6.669907 5.802827 4.282994 7.037601 5.396619 6.713332 8.103442 6.370455 2.845563 6.197773 2.198331 7.158112 1.106613 6.863674 6.591947 5.035251 4.445035 4.797141 7.436091 7.979976 5.365397 6.438487 4.776957 7.573936 7.031295 6.787815 8.573962 8.241709 8.806312 7.193326 6.610159 5.412592 2.613619 3.152802 5.234986 6.097309 2.548650 3.108917 8.118748 7.480093 1.787178 1.785545 0.000000 6.641009 5.405166 5.487064 6.607995 4.286078 7.051979 7.985746 6.732220 5.677056 5.637996 2.845009 6.336808 2.198352 5.915074 1.106589 5.879991 4.563848 7.611356 6.761001 4.462156 4.802195 7.915573 7.514609 6.328520 8.298966 8.102776 8.814406 6.886348 7.610308 6.953449 5.809591 6.710730 5.086006 5.741488 4.593183 2.613386 3.149729 7.375857 6.532241 3.108713 2.548857 6.737054 4.957454 6.033357 0.000000 7.152278 5.420556 5.961523 6.999746 4.272482 7.896279 8.318276 6.655577 5.340110 6.191878 2.842382 6.716118 2.197917 6.409992 1.106557 6.498135 5.238551 8.054022 6.865358 4.772581 4.427538 8.760446 8.392740 7.356512 8.679059 8.195690 9.209529 6.996433 7.549550 6.610550 5.151838 6.395603 4.793296 6.589064 5.090549 3.163940 2.599985 7.816930 6.612514 2.548715 3.108888 7.092721 5.374161 6.810741 1.785561 0.000000 7.910030 6.166555 6.571398 8.027883 4.768707 8.420212 9.113572 7.257782 6.482754 7.226382 3.541208 7.955577 2.204950 7.601330 1.105675 6.837722 5.811996 9.086287 8.060085 4.879489 4.919316 9.366640 8.746835 7.778813 9.301588 9.134837 10.042767 7.335398 8.255700 7.249077 6.340197 7.578567 6.087349 7.407534 6.143016 3.814096 3.806042 9.019388 8.022945 2.530003 2.532496 8.374828 6.603188 7.791845 1.787362 1.787220 0.000000 C15H32 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 0 0 0 180.16049999999996 AuxInfo=1/0/N:14,15,6,7,8,9,12,13,10,11,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/rA:47CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s1;s1;s2;s2;s4;s5;s10;s11;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5015987 0.3727051 0.2518148 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= 11935 NPrTT= 57702 LenC2= 11096 LenP2D= 35201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.79D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 210 210 210 210 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -589.435463174030 -589.590398459316 -0.154935285286 -589.937668118612 -0.347269659296 -589.937583101150 0.000085017462 -589.939882506422 -0.002299405272 -589.939976093247 -0.000093586825 -589.939978521460 -0.000002428213 -589.939856559544 0.000121961915 -589.939856999774 -0.000000440229 -589.939856997344 0.000000002430 -589.939857013677 -0.000000016333 -589.939857014102 -0.000000000425 -589.939857014112 -0.000000000010 -589.939857014 13 5.864367269116e+02 -3.574587971447e+03 1.293824624527e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754563. IVT= 158968 IEndB= 158968 NGot= 939524096 MDV= 674738614 LenX= 674738614 LenY= 674692377 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= 23005 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269608995. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 9.33D-15 1.00D-09 XBig12= 1.37D+02 1.95D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 9.33D-15 1.00D-09 XBig12= 9.26D+00 3.68D-01. 141 vectors produced by pass 2 Test12= 9.33D-15 1.00D-09 XBig12= 2.22D-02 9.83D-03. 139 vectors produced by pass 3 Test12= 9.33D-15 1.00D-09 XBig12= 2.86D-06 8.92D-05. 43 vectors produced by pass 4 Test12= 9.33D-15 1.00D-09 XBig12= 6.76D-11 4.44D-07. 3 vectors produced by pass 5 Test12= 9.33D-15 1.00D-09 XBig12= 2.43D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 608 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.610 3.354 173.343 -1.916 0.395 143.324 254.499 -0.040 249.931 -2.749 0.025 246.815 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3768.300S 2017-07-19T00:41:37.000+02:00 -9.90381 -9.90380 -9.88503 -9.88456 -9.88100 -9.88027 -9.88001 -9.87771 -9.87725 -9.87683 -9.87644 -9.87263 -9.87248 -9.87246 -9.87046 -0.74779 -0.72496 -0.70105 -0.69313 -0.63500 -0.63252 -0.61066 -0.60572 -0.59718 -0.55981 -0.55707 -0.51178 -0.50995 -0.48073 -0.45084 -0.41326 -0.41188 -0.40069 -0.39604 -0.38975 -0.37777 -0.37063 -0.36887 -0.35592 -0.35134 -0.34773 -0.33574 -0.32965 -0.32919 -0.32683 -0.32129 -0.31008 -0.30325 -0.29951 -0.29842 -0.29171 -0.28954 -0.28599 -0.27956 -0.27421 -0.26867 -0.26631 -0.26107 -0.25144 -0.24950 -0.23966 0.06369 0.08049 0.08746 0.09652 0.09874 0.10662 0.10812 0.10986 0.11255 0.12176 0.12552 0.13172 0.13335 0.14028 0.14404 0.14693 0.15148 0.15852 0.16213 0.16730 0.17331 0.17433 0.17630 0.17727 0.18278 0.18480 0.18608 0.19262 0.19462 0.19550 0.20081 0.20683 0.20793 0.21354 0.21576 0.21965 0.22466 0.22969 0.23524 0.24545 0.24633 0.25179 0.25451 0.26368 0.27136 0.27268 0.27624 0.28123 0.28772 0.29243 0.30037 0.31100 0.31960 0.32551 0.32935 0.33596 0.34376 0.35004 0.35387 0.36315 0.37206 0.38123 0.38871 0.39376 0.39821 0.41126 0.41408 0.42315 0.43339 0.43702 0.44211 0.45139 0.46600 0.48280 0.48488 0.49858 0.50004 0.51160 0.52012 0.53512 0.55871 0.56435 0.57632 0.59253 0.61201 0.62245 0.63796 0.70926 0.72860 0.74119 0.79735 0.83887 0.86037 0.88050 0.89216 0.89957 0.93290 0.95094 0.96434 0.97089 0.97434 1.00027 1.00958 1.02306 1.02670 1.03863 1.05500 1.07269 1.07664 1.08249 1.08958 1.09521 1.10373 1.10811 1.12119 1.13434 1.14559 1.15339 1.16742 1.18437 1.18932 1.19550 1.20532 1.21298 1.21995 1.24066 1.25273 1.26375 1.28565 1.30126 1.32581 1.34553 1.35136 1.38866 1.40155 1.50090 1.52127 1.55621 22.48668 22.51929 22.56969 22.59404 22.63194 22.63688 22.65110 22.66565 22.66757 22.67436 22.67810 22.69926 22.70446 22.73643 22.73857 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 45 46 47 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.348057 0.370172 -0.483071 -0.402584 -0.427582 -0.764453 -0.757162 -0.767290 -0.785462 -0.399278 -0.375557 -0.349397 -0.352220 -0.700830 -0.701159 0.183225 0.203184 0.180246 0.209791 0.188612 0.191980 0.211337 0.210530 0.215782 0.212412 0.207060 0.206822 0.207183 0.238250 0.206349 0.209288 0.202684 0.225181 0.204153 0.196996 0.188254 0.205165 0.192849 0.193135 0.192932 0.194954 0.215321 0.209533 0.209600 0.209711 0.209628 0.215668 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 C C C C C C C C C C C C C C C 0.348057 0.370172 -0.096662 -0.012548 -0.046990 -0.126805 -0.130868 -0.115508 -0.148308 0.001871 0.017863 0.036587 0.035666 -0.066375 -0.066152 0.00000 2.22463692e-02 2.74378637e-03 6.49909860e-03 1.72609825e+02 3.35386997e+00 1.73343355e+02 -1.91586304e+00 3.95005441e-01 1.43324238e+02 -13.0159 -8.4297 -0.0003 -0.0001 0.0002 7.3138 26.0649 33.4869 45.0354 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5131 33.3376 44.8634 51.1088 58.8817 105.3090 115.7958 135.4197 142.0634 172.1194 201.1226 214.4525 224.8919 227.6601 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