Gaussian 09 GINC-KIMIK2033 CBGUSER 000233008 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 278.1974999999998 0 1 AuxInfo=1/0/N:22,21,17,14,15,18,19,10,11,12,13,20,6,7,8,9,5,16,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.3,20.1/rA:41OOO1NCC3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s1s6;s1s7;s6;s7;s8;s9;s10;s11;s2s3s4;;s12s14;s13s15;s2s17;s17;s21;s5;s4;s10;s11;s12;s13;s14;s15;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5516.inp" -scrdir="/scratch/" chk=000233008.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233008 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 16 16 16 14 12 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 17 17 18 19 20 20 21 21 21 22 22 22 8 9 16 20 16 5 16 24 6 7 23 8 10 9 11 12 13 14 25 15 26 18 27 19 28 18 29 19 30 20 21 31 32 33 34 35 36 22 37 38 39 40 41 1.3936 1.3936 1.3836 1.4718 1.2171 1.4921 1.3838 1.0169 1.5102 1.5102 1.1311 1.4012 1.4042 1.4012 1.4042 1.4044 1.4044 1.3948 1.0923 1.3948 1.0923 1.3925 1.0878 1.3925 1.0878 1.4037 1.0885 1.4037 1.0885 1.5236 1.5335 1.1089 1.1089 1.0905 1.0905 1.1029 1.1029 1.5263 1.1084 1.1084 1.0963 1.0963 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 8 16 5 5 16 4 4 4 6 6 7 5 5 8 5 5 9 1 1 6 1 1 7 6 6 14 7 7 15 8 8 18 9 9 19 10 10 18 11 11 19 2 2 3 20 20 20 21 21 31 12 12 14 13 13 15 2 2 2 17 17 35 17 17 17 22 22 37 21 21 21 39 39 40 1 2 4 4 4 5 5 5 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 9 20 16 24 24 6 7 23 7 23 23 8 10 10 9 11 11 6 12 12 7 13 13 14 25 25 15 26 26 18 27 27 19 28 28 18 29 29 19 30 30 3 4 4 21 31 32 31 32 32 14 33 33 15 34 34 17 35 36 35 36 36 22 37 38 37 38 38 39 40 41 40 41 41 117.4673 115.1361 120.6386 118.4472 120.9142 108.6432 108.6367 108.3287 111.7699 109.6914 109.6947 121.3429 120.9174 117.7355 121.3423 120.9181 117.7353 123.5228 113.6566 122.8199 123.5236 113.6562 122.8195 120.5141 119.3142 120.171 120.5144 119.3143 120.1707 118.009 119.9202 122.0706 118.0094 119.9198 122.0706 120.4069 119.8927 119.7004 120.4069 119.8928 119.7003 123.7475 108.8204 127.4321 110.8412 109.7842 109.7798 110.6065 110.6054 105.0709 120.5104 119.7109 119.7785 120.5103 119.7109 119.7784 102.9179 107.8593 107.8628 113.8583 113.8581 109.9244 111.4095 109.9868 109.9882 109.6776 109.6782 105.954 111.6992 111.7005 111.1418 107.3324 107.3645 107.3633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 20 20 16 16 16 16 16 16 24 24 24 5 5 24 24 4 4 7 7 23 23 4 4 6 6 23 23 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 1 1 6 6 1 1 7 7 6 6 25 25 7 7 26 26 8 8 27 27 9 9 28 28 10 10 29 29 11 11 30 30 21 21 21 31 31 31 32 32 32 20 20 20 31 31 31 32 32 32 17 17 17 37 37 37 38 38 38 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 8 8 9 9 16 16 20 20 20 5 5 5 5 5 5 16 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 6 12 7 13 3 4 17 35 36 6 7 23 6 7 23 2 3 2 3 8 10 8 10 8 10 9 11 9 11 9 11 1 12 1 12 14 25 14 25 1 13 1 13 15 26 15 26 18 27 18 27 19 28 19 28 18 29 18 29 19 30 19 30 14 33 14 33 15 34 15 34 12 33 12 33 13 34 13 34 2 35 36 2 35 36 2 35 36 22 37 38 22 37 38 22 37 38 39 40 41 39 40 41 39 40 41 6.5239 -173.1822 -6.5249 173.1819 0.0072 -179.9892 -179.9743 59.3692 -59.3165 119.0161 -119.1904 -0.087 -60.9409 60.8526 179.9559 -179.981 0.0227 -0.025 179.9787 110.6407 -68.5922 -9.2204 171.5467 -131.1146 49.6525 -110.6455 68.587 9.2194 -171.5481 131.1118 -49.6557 1.7774 -178.543 -178.9662 0.7134 178.7285 -0.9828 -0.5313 179.7574 -1.7754 178.5442 178.9685 -0.7119 -178.7295 0.9809 0.5299 -179.7597 179.3822 -0.4874 -0.3262 179.8042 -179.3835 0.4862 0.3256 -179.8047 -0.015 -179.9662 179.6938 -0.2574 0.0154 179.9665 -179.6925 0.2586 -0.2505 179.9473 179.6161 -0.1861 0.25 -179.9475 -179.6167 0.1858 0.4194 -179.7785 -179.6293 0.1728 -0.4189 179.7788 179.6299 -0.1724 -179.9018 -63.4476 63.64 57.6085 174.0626 -58.8497 -57.4164 59.0378 -173.8746 -179.9676 58.1977 -58.1312 -57.9572 -179.792 63.8792 58.0284 -63.8064 179.8648 -60.1408 60.0878 179.9732 61.8729 -177.8985 -58.0131 177.8433 -61.928 57.9573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 246 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= 14535 NPrTT= 74439 LenC2= 12105 LenP2D= 37839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.57D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00055381 0.00000026 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.67068 2.66915 2.65668 2.81573 2.38394 2.80234 2.60271 1.93026 2.88725 2.88503 2.09278 2.67355 2.67767 2.67439 2.67766 2.66926 2.66974 2.66207 2.07204 2.66199 2.07197 2.66007 2.06737 2.65980 2.06735 2.67989 2.06872 2.67993 2.06870 2.88887 2.92450 2.09218 2.09201 2.06968 2.06967 2.08975 2.09063 2.91714 2.09569 2.09559 2.09016 2.09027 2.08837 2.06613 2.00975 2.12737 2.08688 2.06874 1.94415 1.93492 1.80998 1.95087 1.90547 1.91303 2.12774 2.09905 2.05636 2.12714 2.10016 2.05584 2.14329 2.01408 2.12579 2.14446 2.01355 2.12517 2.11740 2.06799 2.09779 2.11844 2.06759 2.09714 2.08233 2.07429 2.12655 2.08311 2.07357 2.12650 2.08857 2.09646 2.09815 2.08806 2.09680 2.09832 2.17192 1.91208 2.19918 1.94849 1.90776 1.90640 1.91618 1.91662 1.86653 2.09582 2.08860 2.09876 2.09569 2.08875 2.09874 1.86799 1.89869 1.89637 1.95762 1.95461 1.88712 1.96170 1.91040 1.91065 1.91051 1.91131 1.85629 1.93684 1.93801 1.94315 1.87908 1.88214 1.88200 0.05729 -3.07828 -0.05883 3.07831 -0.00485 3.13876 3.07053 0.95180 -1.09883 1.96126 -2.13769 -0.08598 -1.15897 1.02527 3.07698 -3.14108 0.00257 -0.02064 3.12301 2.06922 -1.06302 -0.10608 3.04485 -2.22552 0.92542 -2.07583 1.05525 0.10461 -3.04749 2.21968 -0.93243 0.03080 -3.11720 -3.11992 0.01526 3.12368 -0.01497 -0.00894 3.13559 -0.02780 3.11852 3.12405 -0.01281 -3.12462 0.01047 0.00689 -3.14121 3.12548 -0.01092 -0.01015 3.13663 -3.12826 0.00888 0.00894 -3.13711 -0.00229 3.13814 3.13631 -0.00644 0.00275 -3.13868 -3.13223 0.00953 -0.00160 -3.13862 3.13463 -0.00238 0.00114 3.13906 -3.13586 0.00206 0.00769 -3.13851 -3.13274 0.00425 -0.00686 3.13843 3.13457 -0.00333 3.13505 -1.06703 1.05853 1.01163 3.09273 -1.06489 -1.02509 1.05601 -3.10161 3.13574 1.00889 -1.01942 -1.02891 3.12744 1.09912 1.01860 -1.10824 -3.13656 -1.04089 1.04845 -3.13751 1.08589 -3.10796 -1.01073 3.11464 -1.07920 1.01803 0.00002 0.00005 -0.00016 -0.00003 0.00000 0.00006 0.00004 0.00004 0.00001 0.00009 -0.00004 0.00001 0.00004 0.00002 0.00007 0.00003 0.00003 0.00007 0.00000 0.00006 -0.00001 0.00005 0.00001 0.00004 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00003 0.00003 0.00008 0.00004 -0.00006 0.00002 -0.00003 -0.00002 0.00003 0.00004 -0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00004 0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00008 -0.00008 0.00007 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00007 0.00002 0.00001 0.00003 0.00003 -0.00002 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00003 0.00001 -0.00004 -0.00003 -0.00002 -0.00004 -0.00003 -0.00002 -0.00005 -0.00003 -0.00005 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00002 -0.00004 0.00009 -0.00018 0.00008 0.00007 -0.00004 0.00007 0.00003 0.00004 -0.00005 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0.00016 0.00005 0.00005 -0.00011 -0.00003 0.00007 -0.00004 -0.00004 0.00006 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00004 -0.00003 -0.00002 0.00004 -0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00009 -0.00018 0.00009 -0.00010 0.00004 0.00005 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00006 0.00000 -0.00004 0.00000 -0.00002 0.00000 0.00014 -0.00005 -0.00006 -0.00003 -0.00006 0.00004 0.00005 0.00004 -0.00002 -0.00003 -0.00003 -0.00002 0.00003 0.00003 -0.00005 -0.00002 0.00026 -0.00003 -0.00007 -0.00010 -0.00008 0.00018 0.00014 0.00013 0.00023 0.00019 0.00018 0.00028 -0.00002 0.00022 -0.00007 -0.00003 -0.00004 0.00000 -0.00001 0.00008 0.00007 0.00017 0.00017 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00005 0.00001 0.00005 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00005 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00004 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00004 -0.00003 -0.00001 -0.00004 -0.00003 0.00001 0.00004 0.00003 0.00002 0.00005 0.00004 0.00002 0.00005 0.00004 2.67071 2.66918 2.65663 2.81581 2.38375 2.80242 2.60278 1.93022 2.88732 2.88506 2.09282 2.67350 2.67775 2.67435 2.67774 2.66938 2.66986 2.66206 2.07203 2.66199 2.07196 2.66013 2.06733 2.65986 2.06731 2.67987 2.06872 2.67991 2.06870 2.88884 2.92461 2.09213 2.09199 2.06969 2.06967 2.08973 2.09063 2.91709 2.09568 2.09558 2.09013 2.09022 2.08837 2.06618 2.01022 2.12731 2.08688 2.06880 1.94394 1.93498 1.81014 1.95092 1.90552 1.91291 2.12771 2.09912 2.05632 2.12711 2.10022 2.05582 2.14326 2.01409 2.12582 2.14446 2.01354 2.12518 2.11744 2.06798 2.09777 2.11845 2.06760 2.09711 2.08232 2.07433 2.12653 2.08309 2.07361 2.12648 2.08859 2.09644 2.09816 2.08808 2.09677 2.09833 2.17201 1.91191 2.19927 1.94839 1.90779 1.90646 1.91620 1.91663 1.86651 2.09580 2.08861 2.09877 2.09568 2.08875 2.09875 1.86805 1.89870 1.89633 1.95762 1.95458 1.88712 1.96184 1.91036 1.91059 1.91048 1.91125 1.85633 1.93690 1.93805 1.94313 1.87905 1.88211 1.88198 0.05732 -3.07825 -0.05889 3.07829 -0.00459 3.13873 3.07046 0.95169 -1.09891 1.96144 -2.13756 -0.08586 -1.15874 1.02546 3.07716 -3.14081 0.00255 -0.02042 3.12293 2.06919 -1.06306 -0.10608 3.04485 -2.22545 0.92548 -2.07567 1.05542 0.10459 -3.04751 2.21968 -0.93242 0.03079 -3.11721 -3.11992 0.01527 3.12368 -0.01497 -0.00895 3.13559 -0.02775 3.11853 3.12409 -0.01281 -3.12462 0.01049 0.00688 -3.14119 3.12549 -0.01092 -0.01014 3.13663 -3.12831 0.00885 0.00893 -3.13710 -0.00229 3.13815 3.13631 -0.00644 0.00276 -3.13868 -3.13224 0.00950 -0.00162 -3.13863 3.13463 -0.00238 0.00115 3.13907 -3.13587 0.00205 0.00771 -3.13850 -3.13274 0.00424 -0.00687 3.13842 3.13457 -0.00333 3.13502 -1.06703 1.05852 1.01162 3.09276 -1.06488 -1.02513 1.05601 -3.10163 3.13573 1.00887 -1.01944 -1.02892 3.12740 1.09909 1.01859 -1.10828 -3.13659 -1.04089 1.04848 -3.13748 1.08591 -3.10791 -1.01068 3.11467 -1.07915 1.01807 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000028 0.001752 0.000554 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.849741e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 17 17 18 19 20 20 21 21 21 22 22 22 8 9 16 20 16 5 16 24 6 7 23 8 10 9 11 12 13 14 25 15 26 18 27 19 28 18 29 19 30 20 21 31 32 33 34 35 36 22 37 38 39 40 41 1.4133 1.4125 1.4059 1.49 1.2615 1.4829 1.3773 1.0214 1.5279 1.5267 1.1075 1.4148 1.417 1.4152 1.417 1.4125 1.4128 1.4087 1.0965 1.4087 1.0964 1.4076 1.094 1.4075 1.094 1.4181 1.0947 1.4182 1.0947 1.5287 1.5476 1.1071 1.107 1.0952 1.0952 1.1058 1.1063 1.5437 1.109 1.1089 1.1061 1.1061 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 16 5 5 16 4 4 4 6 6 7 5 5 8 5 5 9 1 1 6 1 1 7 6 6 14 7 7 15 8 8 18 9 9 19 10 10 18 11 11 19 2 2 3 20 20 20 21 21 31 12 12 14 13 13 15 2 2 2 17 17 35 17 17 17 22 22 37 21 21 21 39 39 40 1 2 4 4 4 5 5 5 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 9 20 16 24 24 6 7 23 7 23 23 8 10 10 9 11 11 6 12 12 7 13 13 14 25 25 15 26 26 18 27 27 19 28 28 18 29 29 19 30 30 3 4 4 21 31 32 31 32 32 14 33 33 15 34 34 17 35 36 35 36 36 22 37 38 37 38 38 39 40 41 40 41 41 118.3807 115.1499 121.8896 119.5696 118.5298 111.3916 110.8625 103.7042 111.7765 109.1752 109.6083 121.9105 120.2667 117.8207 121.8763 120.3301 117.7909 122.8015 115.3985 121.7991 122.8687 115.3678 121.763 121.3182 118.4869 120.1948 121.3774 118.4642 120.1574 119.3086 118.8482 121.8426 119.3533 118.8066 121.8397 119.6663 120.1184 120.2153 119.6372 120.1378 120.225 124.4419 109.5542 126.0038 111.6402 109.3064 109.2289 109.7893 109.8141 106.9443 120.0815 119.668 120.25 120.0741 119.6765 120.249 107.0281 108.787 108.6538 112.1632 111.9906 108.1238 112.3969 109.4581 109.4719 109.4642 109.5098 106.3577 110.973 111.0398 111.3342 107.6633 107.8386 107.8309 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 8 8 20 20 16 16 16 16 16 16 24 24 24 5 5 24 24 4 4 7 7 23 23 4 4 6 6 23 23 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 1 1 6 6 1 1 7 7 6 6 25 25 7 7 26 26 8 8 27 27 9 9 28 28 10 10 29 29 11 11 30 30 21 21 21 31 31 31 32 32 32 20 20 20 31 31 31 32 32 32 17 17 17 37 37 37 38 38 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 8 8 9 9 16 16 20 20 20 5 5 5 5 5 5 16 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 6 12 7 13 3 4 17 35 36 6 7 23 6 7 23 2 3 2 3 8 10 8 10 8 10 9 11 9 11 9 11 1 12 1 12 14 25 14 25 1 13 1 13 15 26 15 26 18 27 18 27 19 28 19 28 18 29 18 29 19 30 19 30 14 33 14 33 15 34 15 34 12 33 12 33 13 34 13 34 2 35 36 2 35 36 2 35 36 22 37 38 22 37 38 22 37 38 39 40 41 39 40 41 39 40 3.2825 -176.3722 -3.371 176.374 -0.2779 179.8378 175.9284 54.5339 -62.9586 112.3717 -122.4808 -4.9264 -66.4041 58.7434 176.2979 -179.9708 0.1471 -1.1827 178.9352 118.5578 -60.9067 -6.0782 174.4573 -127.513 53.0225 -118.9365 60.4612 5.9938 -174.6084 127.178 -53.4242 1.7645 -178.6026 -178.7585 0.8745 178.9738 -0.8579 -0.5122 179.6561 -1.5928 178.6782 178.9948 -0.7342 -179.0273 0.6002 0.3946 -179.9779 179.0767 -0.6257 -0.5818 179.7158 -179.2359 0.509 0.5122 -179.7429 -0.1313 179.8021 179.6975 -0.3691 0.1576 -179.8328 -179.4637 0.5459 -0.0919 -179.8295 179.6013 -0.1363 0.0652 179.8549 -179.6717 0.118 0.4407 -179.8233 -179.4927 0.2434 -0.3929 179.8186 179.5975 -0.1909 179.6251 -61.1365 60.6491 57.962 177.2004 -61.014 -58.7333 60.505 -177.7093 179.6644 57.8053 -58.4087 -58.952 179.1889 62.9748 58.3617 -63.4973 -179.7114 -59.6387 60.0715 -179.7659 62.2169 -178.0729 -57.9103 178.456 -61.8339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.1974999999998 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:22,21,17,14,15,18,19,10,11,12,13,20,6,7,8,9,5,16,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.3,20.1/rA:41OOO1NCC3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s1s6;s1s7;s6;s7;s8;s9;s10;s11;s2s3s4;;s12s14;s13s15;s2s17;s17;s21;s5;s4;s10;s11;s12;s13;s14;s15;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.264460 0.000000 5.898690 2.360927 0.000000 4.038641 2.273655 2.351836 0.000000 2.990244 3.687804 2.912072 1.482935 0.000000 2.482993 4.568166 3.910011 2.487224 1.527868 0.000000 2.483469 4.600118 4.034201 2.478391 1.526693 2.529009 0.000000 1.413263 5.741031 5.273171 3.587139 2.573171 1.414782 2.853706 0.000000 1.412456 5.766190 5.362233 3.581646 2.572091 2.852424 1.415228 2.426935 0.000000 3.746132 4.670865 3.925677 3.083137 2.554315 1.416962 3.853430 2.424994 4.266226 0.000000 3.745924 4.733681 4.172519 3.069154 2.554090 3.854193 1.416958 4.267535 2.424991 5.078706 0.000000 2.388499 6.766238 6.351310 4.768380 3.877860 2.470399 4.263323 1.412510 3.684574 2.820953 5.674199 0.000000 2.387628 6.808504 6.496637 4.760583 3.876781 4.262273 2.470579 3.684712 1.412767 5.673105 2.820099 4.771881 0.000000 4.220773 5.874161 5.269114 4.393781 3.858431 2.463196 4.988617 2.809911 5.094258 1.408709 6.307085 2.448212 6.441841 0.000000 4.220716 5.948366 5.540052 4.380133 3.858276 4.989252 2.463871 5.095671 2.810703 6.307079 1.408667 6.443001 2.448013 7.441835 0.000000 5.344515 1.405854 1.261527 1.377297 2.500804 3.509781 3.574960 4.784307 4.830762 3.699063 3.823438 5.888737 5.963191 5.033752 5.168644 0.000000 8.622482 2.427189 4.264809 4.691303 6.112916 6.943110 6.944500 8.098789 8.100866 6.868618 6.871497 9.034164 9.038147 7.938217 7.943039 3.727464 0.000000 3.688104 6.819188 6.345617 5.090913 4.374896 2.847219 5.150272 2.433779 4.857362 2.443998 6.554236 1.407650 6.060250 1.418136 7.497063 5.987797 8.958788 0.000000 3.687478 6.882894 6.567308 5.079915 4.374336 5.150018 2.847819 4.858031 2.434431 6.553636 2.443618 6.060632 1.407505 7.496370 1.418156 6.099605 8.964417 7.281757 0.000000 7.674770 1.490019 2.769803 3.640738 4.937074 5.824408 5.894307 7.086865 7.142795 5.725909 5.868501 8.071142 8.167849 6.892573 7.066920 2.444804 1.528727 7.982565 8.131289 0.000000 10.084257 3.824655 5.233347 6.091078 7.452415 8.292503 8.324372 9.512608 9.540172 8.100408 8.166155 10.426130 10.475865 9.142122 9.228455 4.979118 1.547578 10.255203 10.331919 2.544981 0.000000 11.140524 4.995594 6.677965 7.254154 8.681050 9.483627 9.467356 10.621410 10.608526 9.321454 9.288105 11.497440 11.474342 10.296729 10.253754 6.277993 2.568744 11.345089 11.308639 3.924236 1.543682 0.000000 3.805453 3.852772 2.367293 2.050290 1.107453 2.161565 2.166109 3.321624 3.323803 2.800373 2.809964 4.530175 4.533663 4.151261 4.160250 2.476548 6.198748 4.856733 4.863240 4.853901 7.394543 8.737895 0.000000 4.037105 2.374574 3.236248 1.021449 2.176567 2.876566 2.813120 3.702150 3.655821 3.523076 3.417839 4.807126 4.737189 4.666801 4.551918 2.069821 4.613197 5.206484 5.107180 3.861362 6.112902 7.107206 2.985679 0.000000 4.639928 4.092421 3.158733 2.934848 2.733339 2.166127 4.218164 3.415732 4.923139 1.096477 5.246104 3.917410 6.329677 2.177252 6.580693 3.126366 6.166876 3.440761 7.040567 4.945212 7.287438 8.573861 2.677935 3.535723 0.000000 4.640008 4.161787 3.466814 2.917438 2.733507 4.219736 2.165843 4.924912 3.415684 5.246858 1.096440 6.331376 3.916510 6.581529 2.176783 3.273525 6.166034 7.041871 3.440192 5.109915 7.358328 8.532571 2.690636 3.424825 5.183086 0.000000 2.566381 7.692163 7.355446 5.653648 4.736626 3.447073 4.845171 2.164071 3.975296 3.914529 6.212436 1.094004 4.802103 3.452086 6.783635 6.849377 9.952696 2.191634 6.177851 9.043537 11.379747 12.402999 5.434214 5.599268 5.010893 6.990081 0.000000 2.564813 7.728164 7.475996 5.647343 4.735318 4.843429 3.447089 3.974549 2.163841 6.210872 3.913663 4.801202 1.093996 6.781878 3.451902 6.910908 9.956661 6.176768 2.191467 9.126748 11.423964 12.383088 5.436309 5.542076 6.988053 5.009983 4.580800 0.000000 5.315265 6.275115 5.655063 5.106653 4.728695 3.451818 5.971700 3.904604 6.166873 2.174977 7.240338 3.440431 7.525810 1.094718 8.430957 5.526871 8.141849 2.184507 8.552540 7.120992 9.227961 10.376151 4.887008 5.404230 2.509496 7.414507 4.362117 7.875921 0.000000 5.315215 6.361923 5.973010 5.091375 4.728638 5.972552 3.452408 6.168386 3.905392 7.240487 2.175138 7.527096 3.440308 8.431139 1.094708 5.681466 8.146742 8.553392 2.184621 7.332792 9.334840 10.321125 4.897185 5.278248 7.413782 2.509142 7.877770 4.362046 9.390718 0.000000 8.524325 2.641251 4.693219 4.767526 6.218816 6.838407 7.122454 7.923937 8.161559 6.666982 7.239273 8.731321 9.151874 7.597656 8.331137 3.991794 1.107136 8.581090 9.224838 2.163772 2.186531 2.809203 6.439156 4.533374 6.028415 6.663705 9.628514 9.997006 7.748903 8.646883 0.000000 8.545063 2.646477 4.627745 4.744896 6.178574 7.136317 6.782205 8.196716 7.903953 7.272232 6.556263 9.217721 8.700794 8.397428 7.485310 3.954898 1.107044 9.304165 8.510045 2.162705 2.186781 2.804892 6.355059 4.545863 6.681166 5.871796 10.070989 9.620003 8.723296 7.602382 1.779243 0.000000 4.557081 7.789917 7.362525 6.150146 5.470100 3.942444 6.211194 3.426803 5.817571 3.438474 7.620910 2.169609 6.939969 2.185302 8.517879 7.016467 9.844462 1.095229 8.216745 8.916931 11.113183 12.163526 5.931987 6.217962 4.349463 8.131921 2.527040 6.935206 2.520805 9.585620 9.396434 10.227170 0.000000 4.556219 7.859901 7.601898 6.138875 5.469534 6.210788 3.943035 5.817993 3.427377 7.620204 3.438176 6.940050 2.169563 8.517018 2.185302 7.136052 9.851169 8.216528 1.095220 9.083688 11.202013 12.121350 5.938634 6.114240 8.130533 4.348944 6.935951 2.526980 9.584601 2.520958 10.130865 9.322484 9.106813 0.000000 7.938978 2.122348 2.655242 3.945180 5.089203 6.172753 5.910523 7.455077 7.248821 6.192520 5.656704 8.543480 8.187425 7.453015 6.800883 2.672223 2.198954 8.538866 7.989187 1.105847 2.833579 4.266679 4.835972 4.322145 5.396054 4.755558 9.511010 9.205579 7.731622 6.931210 3.102152 2.534908 9.520116 8.903643 0.000000 7.923944 2.120986 2.771419 3.979267 5.144760 5.830178 6.307117 7.159259 7.537820 5.469987 6.446528 8.019830 8.675427 6.538156 7.733575 2.732296 2.197164 7.745705 8.757952 1.106313 2.827314 4.264938 4.952001 4.316149 4.562163 5.715224 9.045377 9.608786 6.609707 8.075212 2.537099 3.100440 8.621669 9.758611 1.791078 0.000000 10.334255 4.133012 5.198104 6.314186 7.594678 8.580836 8.381216 9.833761 9.667927 8.470872 8.060274 10.838550 10.541475 9.605061 9.073406 5.123244 2.183639 10.731822 10.270251 2.771901 1.108989 2.180298 7.420870 6.450603 7.629746 7.158275 11.799534 11.538626 9.735400 9.068226 3.099926 2.541770 11.639776 11.107105 2.605244 3.148731 0.000000 10.319409 4.132165 5.261896 6.333973 7.630839 8.338540 8.661117 9.610742 9.881532 7.962224 8.626652 10.431459 10.917917 8.919294 9.783725 5.155588 2.183780 10.115597 10.870589 2.776885 1.108939 2.180849 7.497364 6.443366 7.070877 7.822901 11.427215 11.855794 8.878496 9.960610 2.538137 3.100181 10.921375 11.794025 3.163921 2.603412 1.775473 0.000000 11.126115 5.146664 6.952763 7.332263 8.770847 9.669744 9.392888 10.741072 10.503785 9.664595 9.099493 11.686679 11.254930 10.696112 9.944734 6.456400 2.831448 11.662610 10.994651 4.246742 2.197405 1.106062 8.891093 7.107892 8.990925 8.362831 12.543075 12.158853 10.877642 9.936093 3.169413 2.615226 12.517581 11.737593 4.480656 4.824083 2.546604 3.106970 0.000000 11.118035 5.150886 7.004435 7.354635 8.807409 9.459361 9.650180 10.541662 10.707479 9.224230 9.612590 11.313539 11.615976 10.086015 10.605508 6.486758 2.835903 11.100096 11.566033 4.253617 2.198296 1.106123 8.959859 7.107066 8.523375 8.946076 12.197218 12.467857 10.117831 10.766005 2.624775 3.168368 11.853763 12.398718 4.831582 4.488041 3.107162 2.545791 1.785867 0.000000 12.152470 5.942463 7.428629 8.214453 9.610771 10.423776 10.426164 11.603319 11.606395 10.202394 10.207412 12.473249 12.479197 11.168875 11.176769 7.159765 3.532830 12.269618 12.278254 4.740208 2.201251 1.105116 9.589096 8.131190 9.397002 9.398602 13.402472 13.408387 11.187993 11.196835 3.825168 3.820215 13.076218 13.086705 4.956638 4.954626 2.523844 2.527166 1.787048 1.787010 0.000000 0.3895020 0.1384670 0.1094131 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= 249 249 249 249 249 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 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 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= 14535 NPrTT= 74439 LenC2= 11978 LenP2D= 37425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.87D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 248 248 248 248 248 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -976.074141577908 -976.078912277163 -0.004770699255 -976.369082850226 -0.290170573063 -976.247620039451 0.121462810775 -976.466369679060 -0.218749639609 -976.489064915168 -0.022695236108 -976.490369303142 -0.001304387974 -976.490545479680 -0.000176176539 -976.490553882070 -0.000008402390 -976.490013055228 0.000540826842 -976.490012077256 0.000000977972 -976.490014133972 -0.000002056716 -976.490014335722 -0.000000201750 -976.490014382038 -0.000000046316 -976.490014385172 -0.000000003134 -976.490014385904 -0.000000000732 -976.490014385952 -0.000000000048 -976.490014385967 -0.000000000015 -976.490014386 18 9.725544634069e+02 -5.668994937499e+03 2.023610991340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.86356531e-01 2.46814009e-03 -5.89752672e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 7 6 6 6 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 0.002885886 0.000015698 -0.002848713 0.001704737 0.000051284 -0.012024333 -0.000739482 -0.000293075 0.063749035 0.001602723 -0.000081190 0.020537688 -0.007757180 -0.000013363 0.003865924 0.002147355 0.002840383 0.004390925 0.002144464 -0.002872588 0.004371845 0.008460062 -0.004646759 -0.006018276 0.008452597 0.004709777 -0.005980051 -0.004862282 -0.000445154 0.003870853 -0.004860424 0.000401340 0.003869475 -0.000925738 -0.000600191 -0.000331795 -0.000922327 0.000605837 -0.000325764 -0.004625617 -0.010072116 0.003885937 -0.004649743 0.010030987 0.003959841 0.014515208 0.000292502 -0.057545921 -0.003426706 -0.000001756 0.002373789 0.006269856 -0.010407234 -0.003897799 0.006248870 0.010447867 -0.003825287 0.003850699 0.000037726 -0.009726877 -0.001430685 -0.000012240 0.001874479 -0.006631309 -0.000002070 -0.000716211 -0.004694483 0.000055260 -0.016664133 -0.002634426 0.000007177 -0.002560476 -0.002211271 0.000593316 0.001470638 -0.002215432 -0.000609154 0.001467954 0.002755883 0.001631730 -0.001997497 0.002758613 -0.001612976 -0.002009382 -0.001449567 -0.004035432 0.001496881 -0.001458624 0.004022419 0.001525417 -0.000408641 -0.000944540 0.003116533 -0.000417472 0.000917319 0.003135441 0.001712877 -0.002920571 -0.000824590 0.001705765 0.002929125 -0.000802313 -0.004529702 0.000094748 0.002038174 -0.004530767 -0.000121056 0.002037034 0.000504023 0.000631395 -0.000039832 0.000502927 -0.000636200 -0.000045155 0.001733099 0.005444396 -0.003044432 0.001743247 -0.005425066 -0.003074168 -0.006317013 -0.000007553 0.001265143 0.063749035 0.009039828 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -976.501050144869 -976.501050945484 -0.000000800615 -976.501110539639 -0.000059594155 -976.501111227607 -0.000000687968 -976.501111145576 0.000000082031 -976.501111332527 -0.000000186951 -976.501111341833 -0.000000009306 -976.501111341957 -0.000000000124 -976.501111342082 -0.000000000125 -976.501111342067 0.000000000015 -976.501111342 10 9.716762207074e+02 -5.627915358604e+03 2.003581011426e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815055 -18.795885 -18.743441 -14.029955 -10.042178 -9.975149 -9.974395 -9.962981 -9.949618 -9.925420 -9.924254 -9.915843 -9.915025 -9.913779 -9.913004 -9.912367 -9.912329 -9.910167 -9.909217 -9.899015 -9.897278 -9.885662 -1.002948 -0.999627 -0.921899 -0.859080 -0.791931 -0.783253 -0.732101 -0.720018 -0.701622 -0.685288 -0.668758 -0.663541 -0.624991 -0.584298 -0.582237 -0.567440 -0.545533 -0.539799 -0.524417 -0.514805 -0.504117 -0.489425 -0.459459 -0.440191 -0.436215 -0.435013 -0.422785 -0.419903 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0.453981 0.456626 0.466183 0.473750 0.476096 0.484451 0.491761 0.494164 0.498501 0.510310 0.513806 0.531143 0.539764 0.554187 0.591496 0.603792 0.609269 0.616038 0.619990 0.627241 0.636048 0.639886 0.651919 0.682501 0.691902 0.701413 0.710365 0.754332 0.779638 0.802956 0.812656 0.819904 0.830921 0.835739 0.850384 0.854885 0.858008 0.879586 0.891332 0.918089 0.926438 0.941100 0.954666 0.963105 0.965270 0.967363 0.979156 0.984827 0.998503 1.011486 1.016530 1.023250 1.061322 1.076559 1.078970 1.096360 1.101752 1.123266 1.125287 1.128425 1.132546 1.139038 1.169058 1.176824 1.193369 1.197453 1.224853 1.253345 1.258880 1.293548 1.313521 1.404188 1.455867 1.467115 1.488666 1.527824 1.697315 1.737870 1.777603 22.282606 22.383013 22.389015 22.485670 22.520362 22.541889 22.564182 22.570765 22.578615 22.626855 22.633970 22.659290 22.665898 22.669940 22.680567 22.731086 22.779443 22.780975 31.513047 41.522428 41.546344 41.551749 29.115118 29.116187 29.117715 22.044709 15.958739 15.954724 15.954718 15.957407 15.959131 15.953572 15.953613 15.955972 15.955970 15.954404 15.954229 15.953759 15.954858 15.955710 15.955693 15.959157 15.957319 15.957726 2.409591 2.539177 2.752765 1.987466 1.539107 1.614727 1.490360 1.512422 1.704470 1.656022 1.679749 1.582866 1.672213 1.703553 1.563275 1.468905 1.529472 1.613852 1.255468 1.588330 1.386116 1.632349 1.366524 1.117319 1.364292 1.495223 1.304260 1.317356 1.341772 1.291922 1.627969 1.328607 1.631974 1.475928 1.341247 1.439744 1.315511 1.428077 1.571685 1.574457 0.989866 1.346847 1.241206 1.794424 1.524184 1.293561 1.289160 1.650733 1.870746 1.057728 2.255516 1.352243 1.197626 1.650900 1.965157 1.829176 1.712482 1.398627 1.516705 1.448418 1.740172 2.402176 2.147178 2.090474 1.601503 1.321012 1.306509 1.324245 1.324020 1.768727 1.337543 1.148305 1.144516 1.352126 1.470531 1.287610 1.204805 1.348720 1.364272 1.379471 1.281585 1.388868 1.329614 1.328598 2.202144 1.460192 1.335838 1.556173 1.806609 1.264949 1.374168 1.515427 0.926092 1.989925 1.127719 1.657712 1.549321 1.340335 1.296056 1.329824 1.443752 1.512395 1.325703 1.488528 1.304890 1.523591 1.092182 1.424417 1.628880 1.678476 1.628858 1.913681 1.714004 1.787421 1.704045 1.405533 1.704845 1.920790 1.456847 1.945336 1.882672 2.035220 1.682737 1.638310 1.429107 1.938090 1.827635 1.410932 1.781209 1.836058 2.123731 1.745963 1.850543 2.202017 2.063448 1.712648 1.902986 2.375302 2.406416 1.984433 2.279894 2.267723 2.111931 2.063629 1.897879 2.804751 2.009540 2.212209 1.759548 2.366679 2.225167 2.547348 2.446745 2.792002 2.630753 1.940335 2.185636 2.214994 2.322619 3.138281 2.381418 2.740258 2.479448 2.543163 2.567197 2.436645 2.708065 2.285298 2.773170 2.940794 2.743694 2.704045 2.838478 2.839634 2.759294 2.987254 2.964548 2.830018 2.866621 2.946115 3.034343 2.970222 2.920746 2.836833 2.945710 2.685255 2.631509 2.934498 2.786794 2.755923 2.640148 2.876701 2.665655 2.693171 2.617198 2.629801 2.625443 2.802681 2.588200 2.664160 2.669499 2.778081 2.921708 2.917276 2.906837 2.834700 2.949996 3.127264 3.049375 3.067137 3.693768 4.992658 5.281983 5.450134 57.406557 57.407656 57.395283 57.411389 57.409737 57.408504 57.407026 57.405140 57.403287 57.405133 57.390912 57.372410 57.396151 57.397484 57.402769 57.391301 57.384774 57.381494 80.073407 105.847730 105.843360 105.842173 9.716762207074D+02 PT7560.600S 2017-12-15T00:55:39.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O N C C C 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 -0.260810 -0.282521 -0.260844 -0.370348 -0.369883 0.368187 0.368009 0.096901 0.096920 -0.380000 -0.380004 -0.369207 -0.369208 -0.264054 -0.264038 0.268599 -0.364265 -0.217903 -0.217897 -0.278904 -0.350517 -0.700461 0.284627 0.323483 0.255520 0.255462 0.266297 0.266298 0.232747 0.232749 0.209250 0.209277 0.235216 0.235219 0.224998 0.225063 0.197797 0.197757 0.215042 0.215033 0.220412 0.00000 -9.97515 -9.97440 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22.62686 22.63397 22.65929 22.66590 22.66994 22.68057 22.73109 22.77944 22.78098 31.51305 41.52243 41.54634 41.55175 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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0.81415 0.75175 0.53214 0.87815 0.93456 0.80026 0.05076 0.13109 0.19498 1.17451 0.81430 0.80092 0.13447 0.83866 0.78254 0.85209 0.06618 0.16146 0.08879 1.17428 0.81423 0.72595 0.61113 0.85767 0.93064 0.87867 0.05292 0.20364 0.12035 1.17442 0.81415 0.75573 0.54028 0.88209 0.93014 0.79011 0.05983 0.09058 0.18244 1.17442 0.81415 0.75575 0.54048 0.88242 0.93018 0.78968 0.05968 0.08784 0.18487 1.17444 0.81415 0.74844 0.61771 0.69964 0.97376 0.90024 0.00977 0.21229 0.10383 1.17430 0.81432 0.72391 0.60764 0.84843 0.92013 0.88311 0.06039 0.18237 0.13008 1.17426 0.81437 0.72509 0.68514 0.89456 0.91823 0.88784 0.18379 0.22786 0.17575 0.50463 0.20926 0.48809 0.19176 0.51435 0.23103 0.51467 0.23535 0.51150 0.22935 0.51146 0.22909 0.51555 0.25382 0.51553 0.25370 0.51184 0.28058 0.51182 0.28126 0.51546 0.25160 0.51542 0.25137 0.51290 0.26427 0.51370 0.26761 0.51357 0.28975 0.51363 0.28968 0.51070 0.27746 0.51066 0.27753 0.51113 0.27044 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 O O O N C C C 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 -0.275246 -0.298257 -0.292853 -0.368339 -0.316051 0.344517 0.330219 0.101326 0.102368 -0.363941 -0.363343 -0.357226 -0.357447 -0.263466 -0.262219 0.286082 -0.369486 -0.219767 -0.219473 -0.254269 -0.344694 -0.686899 0.286105 0.320146 0.254617 0.249979 0.259144 0.259455 0.230633 0.230770 0.207588 0.206914 0.232940 0.233204 0.222836 0.218688 0.196674 0.196691 0.211836 0.211815 0.218430 0.00000 -4.00429025e-01 6.07044255e-02 -6.85638593e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0178 0.1543 -1.7427 2.0240 -115.1932 -113.4873 -137.3097 0.0990 -1.3588 0.2989 6.8035 8.5094 -15.3130 0.0990 -1.3588 0.2989 -4.8609 1.3217 -10.4301 53.1999 -1.4273 -19.7439 25.6476 1.6062 4.1138 -2.0940 -9031.6226 -2785.0501 -611.2125 -8.1781 -193.9305 -20.3384 19.0368 -8.6295 33.5582 -1970.9705 -1740.8775 -662.8471 11.5044 -78.8249 -7.5219 0 -976.5011113 6.8E-9 4.162E-5 5.0582656,6.3265499,-11.3848155,0.073634,-1.010229,0.2222443 C01 [X(C18H19N1O3)] -0.400429 0.0607044 -0.6856386 @ 0.000005621 -0.000021457 -0.000005298 0.000136312 0.000111569 0.000081567 0.000095082 -0.000017262 0.000006022 -0.000064497 -0.000032098 -0.000002137 0.000032740 -0.000001762 0.000088746 -0.000022483 -0.000019588 -0.000002014 0.000034870 0.000027074 -0.000026984 0.000003298 0.000023359 -0.000010442 -0.000002316 0.000018269 0.000009983 -0.000065543 0.000004997 0.000044946 -0.000057830 0.000012711 0.000049242 0.000009865 0.000001063 -0.000006690 0.000010165 -0.000008785 -0.000015568 0.000033295 -0.000043167 -0.000015092 0.000025318 0.000032976 -0.000009978 -0.000289328 -0.000077748 -0.000055453 -0.000031987 -0.000002462 0.000042131 -0.000002706 -0.000027649 -0.000006526 -0.000004161 0.000023913 -0.000002103 0.000047541 -0.000102090 -0.000014123 -0.000042210 -0.000009163 -0.000038239 0.000029950 0.000025890 0.000006213 0.000032732 -0.000003109 -0.000027704 0.000045010 0.000009645 -0.000044964 -0.000004908 0.000018020 -0.000002945 0.000001842 -0.000001072 -0.000012224 0.000011056 0.000007981 -0.000001512 0.000011982 -0.000006898 0.000000842 -0.000009237 -0.000017296 -0.000000024 -0.000005119 0.000015072 0.000005906 0.000008423 0.000002282 -0.000012408 -0.000002601 0.000014330 -0.000022537 0.000006989 -0.000014968 0.000003023 0.000006883 0.000014512 0.000006700 0.000001599 0.000034943 -0.000021430 -0.000005615 0.000006266 0.000010689 0.000011436 0.000000321 0.000014441 0.000007720 0.000001503 0.000008282 0.000008014 0.000023904 -0.000012497 0.000020971 -0.000013421 -0.000012994 -0.000028174 -0.000010604 0.000003153 278.1974999999998 AuxInfo=1/0/N:22,21,17,14,15,18,19,10,11,12,13,20,6,7,8,9,5,16,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.3,20.1/rA:41OOO1NCC3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s1s6;s1s7;s6;s7;s8;s9;s10;s11;s2s3s4;;s12s14;s13s15;s2s17;s17;s21;s5;s4;s10;s11;s12;s13;s14;s15;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000233008 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 0 1 AuxInfo=1/0/N:22,21,17,14,15,18,19,10,11,12,13,20,6,7,8,9,5,16,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.3,20.1/rA:41OOO1NCC3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s1s6;s1s7;s6;s7;s8;s9;s10;s11;s2s3s4;;s12s14;s13s15;s2s17;s17;s21;s5;s4;s10;s11;s12;s13;s14;s15;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12923.inp" -scrdir="/scratch/" chk=000233008-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 000233008 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 16 16 16 14 12 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000285 0.000042 0.114350 0.027063 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.147850e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1676.1569893265 258 604 258 79 79 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 0 278.1974999999998 AuxInfo=1/0/N:22,21,17,14,15,18,19,10,11,12,13,20,6,7,8,9,5,16,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.3,20.1/rA:41OOO1NCC3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s1s6;s1s7;s6;s7;s8;s9;s10;s11;s2s3s4;;s12s14;s13s15;s2s17;s17;s21;s5;s4;s10;s11;s12;s13;s14;s15;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.264460 0.000000 5.898689 2.360928 0.000000 4.038641 2.273655 2.351836 0.000000 2.990244 3.687805 2.912072 1.482935 0.000000 2.482993 4.568167 3.910010 2.487225 1.527869 0.000000 2.483469 4.600118 4.034201 2.478391 1.526693 2.529009 0.000000 1.413264 5.741031 5.273170 3.587140 2.573171 1.414782 2.853706 0.000000 1.412456 5.766190 5.362233 3.581646 2.572091 2.852423 1.415227 2.426936 0.000000 3.746131 4.670865 3.925676 3.083137 2.554315 1.416962 3.853430 2.424993 4.266225 0.000000 3.745925 4.733681 4.172519 3.069154 2.554090 3.854193 1.416958 4.267535 2.424991 5.078706 0.000000 2.388499 6.766238 6.351309 4.768381 3.877860 2.470399 4.263322 1.412510 3.684574 2.820953 5.674199 0.000000 2.387629 6.808504 6.496637 4.760584 3.876781 4.262273 2.470579 3.684713 1.412767 5.673106 2.820099 4.771881 0.000000 4.220773 5.874162 5.269114 4.393782 3.858431 2.463196 4.988617 2.809911 5.094259 1.408709 6.307086 2.448212 6.441842 0.000000 4.220716 5.948366 5.540052 4.380133 3.858276 4.989251 2.463871 5.095671 2.810702 6.307079 1.408667 6.443000 2.448013 7.441835 0.000000 5.344515 1.405854 1.261526 1.377297 2.500804 3.509781 3.574961 4.784306 4.830762 3.699063 3.823439 5.888737 5.963191 5.033752 5.168644 0.000000 8.622481 2.427189 4.264810 4.691302 6.112916 6.943110 6.944500 8.098788 8.100865 6.868618 6.871497 9.034164 9.038147 7.938217 7.943039 3.727464 0.000000 3.688105 6.819189 6.345616 5.090914 4.374897 2.847219 5.150273 2.433779 4.857362 2.443998 6.554237 1.407650 6.060251 1.418136 7.497063 5.987797 8.958788 0.000000 3.687478 6.882894 6.567307 5.079915 4.374336 5.150017 2.847819 4.858032 2.434431 6.553636 2.443618 6.060632 1.407504 7.496370 1.418155 6.099605 8.964417 7.281757 0.000000 7.674771 1.490019 2.769803 3.640738 4.937075 5.824409 5.894308 7.086865 7.142795 5.725909 5.868501 8.071142 8.167850 6.892573 7.066921 2.444805 1.528727 7.982566 8.131289 0.000000 10.084258 3.824655 5.233348 6.091078 7.452416 8.292503 8.324372 9.512608 9.540172 8.100408 8.166155 10.426130 10.475866 9.142122 9.228455 4.979119 1.547578 10.255204 10.331919 2.544981 0.000000 11.140524 4.995593 6.677965 7.254153 8.681050 9.483627 9.467357 10.621410 10.608526 9.321454 9.288104 11.497441 11.474342 10.296729 10.253754 6.277993 2.568744 11.345089 11.308639 3.924236 1.543681 0.000000 3.805453 3.852772 2.367293 2.050290 1.107452 2.161565 2.166109 3.321625 3.323803 2.800373 2.809964 4.530175 4.533663 4.151262 4.160250 2.476548 6.198748 4.856733 4.863240 4.853901 7.394543 8.737895 0.000000 4.037104 2.374575 3.236249 1.021449 2.176568 2.876567 2.813120 3.702150 3.655820 3.523077 3.417838 4.807126 4.737189 4.666801 4.551917 2.069822 4.613197 5.206484 5.107180 3.861363 6.112902 7.107206 2.985679 0.000000 4.639928 4.092422 3.158733 2.934848 2.733340 2.166127 4.218164 3.415731 4.923139 1.096477 5.246104 3.917410 6.329677 2.177252 6.580693 3.126365 6.166876 3.440760 7.040566 4.945212 7.287439 8.573862 2.677935 3.535723 0.000000 4.640007 4.161788 3.466814 2.917438 2.733506 4.219736 2.165843 4.924912 3.415683 5.246858 1.096439 6.331375 3.916509 6.581529 2.176783 3.273526 6.166034 7.041871 3.440192 5.109915 7.358328 8.532571 2.690636 3.424825 5.183086 0.000000 2.566381 7.692163 7.355446 5.653648 4.736626 3.447073 4.845171 2.164072 3.975296 3.914529 6.212436 1.094004 4.802104 3.452086 6.783634 6.849377 9.952696 2.191635 6.177851 9.043538 11.379748 12.403000 5.434215 5.599268 5.010893 6.990080 0.000000 2.564813 7.728164 7.475996 5.647343 4.735318 4.843429 3.447089 3.974550 2.163841 6.210871 3.913663 4.801201 1.093996 6.781878 3.451902 6.910908 9.956661 6.176768 2.191467 9.126749 11.423964 12.383088 5.436309 5.542076 6.988053 5.009982 4.580800 0.000000 5.315265 6.275115 5.655062 5.106653 4.728695 3.451818 5.971700 3.904603 6.166873 2.174977 7.240338 3.440431 7.525811 1.094718 8.430957 5.526870 8.141848 2.184507 8.552540 7.120991 9.227961 10.376151 4.887008 5.404230 2.509496 7.414506 4.362117 7.875921 0.000000 5.315215 6.361923 5.973011 5.091375 4.728638 5.972553 3.452408 6.168387 3.905392 7.240487 2.175138 7.527096 3.440308 8.431139 1.094709 5.681467 8.146742 8.553392 2.184621 7.332792 9.334841 10.321125 4.897186 5.278248 7.413782 2.509142 7.877770 4.362045 9.390718 0.000000 8.524325 2.641250 4.693220 4.767525 6.218816 6.838408 7.122454 7.923936 8.161558 6.666982 7.239273 8.731321 9.151874 7.597656 8.331136 3.991793 1.107136 8.581091 9.224837 2.163772 2.186531 2.809203 6.439155 4.533374 6.028416 6.663705 9.628513 9.997006 7.748902 8.646883 0.000000 8.545063 2.646477 4.627746 4.744895 6.178574 7.136317 6.782205 8.196715 7.903953 7.272232 6.556262 9.217721 8.700794 8.397428 7.485310 3.954898 1.107044 9.304165 8.510045 2.162705 2.186781 2.804892 6.355059 4.545863 6.681166 5.871797 10.070989 9.620003 8.723296 7.602383 1.779242 0.000000 4.557081 7.789918 7.362524 6.150147 5.470101 3.942444 6.211194 3.426803 5.817571 3.438474 7.620910 2.169609 6.939969 2.185302 8.517879 7.016466 9.844461 1.095229 8.216745 8.916931 11.113183 12.163526 5.931988 6.217962 4.349463 8.131920 2.527040 6.935206 2.520806 9.585620 9.396434 10.227170 0.000000 4.556220 7.859901 7.601899 6.138875 5.469534 6.210788 3.943036 5.817994 3.427377 7.620204 3.438177 6.940050 2.169563 8.517019 2.185302 7.136053 9.851169 8.216528 1.095220 9.083689 11.202014 12.121350 5.938634 6.114241 8.130534 4.348944 6.935951 2.526980 9.584601 2.520958 10.130865 9.322485 9.106813 0.000000 7.938979 2.122347 2.655243 3.945180 5.089203 6.172754 5.910523 7.455077 7.248820 6.192521 5.656704 8.543480 8.187425 7.453016 6.800883 2.672224 2.198954 8.538866 7.989187 1.105847 2.833579 4.266679 4.835972 4.322146 5.396054 4.755559 9.511010 9.205580 7.731622 6.931210 3.102152 2.534908 9.520116 8.903644 0.000000 7.923943 2.120986 2.771420 3.979266 5.144761 5.830178 6.307117 7.159259 7.537819 5.469987 6.446528 8.019830 8.675427 6.538157 7.733575 2.732296 2.197163 7.745705 8.757952 1.106312 2.827314 4.264938 4.952001 4.316150 4.562164 5.715224 9.045377 9.608786 6.609706 8.075213 2.537099 3.100440 8.621670 9.758611 1.791078 0.000000 10.334254 4.133011 5.198104 6.314185 7.594677 8.580836 8.381216 9.833760 9.667926 8.470872 8.060273 10.838549 10.541475 9.605061 9.073405 5.123244 2.183639 10.731822 10.270251 2.771900 1.108989 2.180298 7.420869 6.450603 7.629746 7.158275 11.799534 11.538625 9.735399 9.068226 3.099926 2.541771 11.639776 11.107105 2.605244 3.148730 0.000000 10.319409 4.132165 5.261897 6.333973 7.630840 8.338541 8.661117 9.610742 9.881532 7.962224 8.626652 10.431459 10.917917 8.919294 9.783725 5.155588 2.183780 10.115597 10.870589 2.776884 1.108939 2.180849 7.497364 6.443366 7.070877 7.822901 11.427215 11.855794 8.878495 9.960611 2.538137 3.100182 10.921375 11.794025 3.163921 2.603412 1.775474 0.000000 11.126115 5.146663 6.952763 7.332263 8.770847 9.669745 9.392888 10.741072 10.503785 9.664595 9.099493 11.686679 11.254930 10.696112 9.944734 6.456400 2.831448 11.662610 10.994651 4.246741 2.197404 1.106062 8.891093 7.107892 8.990925 8.362831 12.543075 12.158853 10.877641 9.936094 3.169413 2.615226 12.517581 11.737594 4.480656 4.824082 2.546605 3.106970 0.000000 11.118035 5.150886 7.004436 7.354635 8.807410 9.459361 9.650181 10.541662 10.707479 9.224230 9.612590 11.313539 11.615977 10.086016 10.605508 6.486758 2.835904 11.100096 11.566033 4.253617 2.198296 1.106124 8.959859 7.107066 8.523376 8.946077 12.197218 12.467857 10.117831 10.766006 2.624776 3.168369 11.853763 12.398719 4.831582 4.488041 3.107163 2.545791 1.785867 0.000000 12.152470 5.942463 7.428629 8.214453 9.610772 10.423777 10.426165 11.603318 11.606394 10.202394 10.207412 12.473249 12.479197 11.168875 11.176769 7.159765 3.532830 12.269618 12.278253 4.740208 2.201250 1.105115 9.589096 8.131190 9.397002 9.398602 13.402472 13.408387 11.187992 11.196835 3.825168 3.820215 13.076218 13.086705 4.956638 4.954626 2.523845 2.527166 1.787049 1.787010 0.000000 C18H19NO3 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 0 278.1974999999998 AuxInfo=1/0/N:22,21,17,14,15,18,19,10,11,12,13,20,6,7,8,9,5,16,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.3,20.1/rA:41OOO1NCC3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s1s6;s1s7;s6;s7;s8;s9;s10;s11;s2s3s4;;s12s14;s13s15;s2s17;s17;s21;s5;s4;s10;s11;s12;s13;s14;s15;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3895020 0.1384670 0.1094131 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= 14535 NPrTT= 74439 LenC2= 11978 LenP2D= 37425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.87D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 248 248 248 248 248 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -976.097150664350 -976.043986201382 0.053164462967 -976.358623614466 -0.314637413084 -976.228372500430 0.130251114037 -976.456007688092 -0.227635187662 -976.499442618134 -0.043434930043 -976.500797261213 -0.001354643079 -976.501049746011 -0.000252484798 -976.501066503482 -0.000016757471 -976.501069114987 -0.000002611505 -976.501114032103 -0.000044917116 -976.501114720780 -0.000000688677 -976.501114489866 0.000000230914 -976.501114849148 -0.000000359282 -976.501114863133 -0.000000013986 -976.501114863745 -0.000000000612 -976.501114863925 -0.000000000180 -976.501114863968 -0.000000000043 -976.501114864 18 9.716762157548e+02 -5.627915306890e+03 2.003580986944e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072874. IVT= 221848 IEndB= 221848 NGot= 939524096 MDV= 381138083 LenX= 381138083 LenY= 381071078 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= 33411 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566863237. 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= 33411 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= 1.41D-14 1.00D-09 XBig12= 4.63D+02 1.10D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 1.18D+02 3.74D+00. 123 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 5.11D-01 7.06D-02. 123 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 2.23D-04 1.53D-03. 84 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 5.07D-08 2.94D-05. 12 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 6.53D-12 3.47D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 2.25D-15 5.01D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 591 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.534 1.358 255.478 -33.090 0.098 135.572 402.667 3.516 449.573 -103.895 -1.164 264.162 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3558.700S 2017-12-15T01:18:35.000+01:00 -18.81505 -18.79589 -18.74344 -14.02996 -10.04218 -9.97515 -9.97439 -9.96298 -9.94962 -9.92542 -9.92425 -9.91585 -9.91502 -9.91378 -9.91301 -9.91236 -9.91233 -9.91017 -9.90921 -9.89902 -9.89728 -9.88566 -1.00295 -0.99963 -0.92190 -0.85908 -0.79193 -0.78325 -0.73210 -0.72002 -0.70162 -0.68529 -0.66876 -0.66354 -0.62499 -0.58430 -0.58224 -0.56744 -0.54553 -0.53980 -0.52442 -0.51480 -0.50412 -0.48942 -0.45946 -0.44019 -0.43621 -0.43501 -0.42278 -0.41990 -0.40231 -0.40166 -0.39443 -0.38989 -0.38460 -0.38166 -0.38087 -0.36441 -0.36248 -0.35328 -0.34269 -0.34136 -0.33736 -0.32096 -0.31957 -0.31433 -0.30928 -0.30204 -0.29743 -0.29459 -0.28955 -0.28597 -0.24602 -0.24357 -0.23839 -0.23488 -0.22408 -0.21532 -0.19459 -0.05707 -0.04876 -0.04092 -0.02224 -0.00270 0.04718 0.05609 0.07909 0.08614 0.08662 0.08726 0.09126 0.09380 0.10679 0.12679 0.12749 0.12771 0.12990 0.13543 0.13628 0.13950 0.14019 0.14868 0.15034 0.15743 0.17437 0.17509 0.17636 0.18588 0.18737 0.19038 0.19411 0.19868 0.21241 0.21573 0.22452 0.22846 0.23210 0.23763 0.24196 0.25496 0.25522 0.25690 0.26215 0.26915 0.27231 0.27851 0.28138 0.28177 0.29114 0.30172 0.30678 0.31151 0.31304 0.31666 0.32537 0.32855 0.33059 0.33394 0.34275 0.34969 0.35580 0.36103 0.36236 0.36273 0.36473 0.36623 0.37701 0.38062 0.38692 0.39239 0.39792 0.40313 0.40796 0.41218 0.41369 0.42891 0.43604 0.45398 0.45663 0.46618 0.47375 0.47610 0.48445 0.49176 0.49416 0.49850 0.51031 0.51380 0.53114 0.53976 0.55419 0.59150 0.60379 0.60927 0.61604 0.61999 0.62724 0.63605 0.63988 0.65192 0.68250 0.69190 0.70141 0.71037 0.75433 0.77963 0.80295 0.81265 0.81990 0.83092 0.83574 0.85038 0.85489 0.85800 0.87958 0.89133 0.91809 0.92644 0.94110 0.95467 0.96311 0.96527 0.96736 0.97916 0.98482 0.99850 1.01148 1.01653 1.02325 1.06132 1.07656 1.07897 1.09636 1.10175 1.12327 1.12529 1.12843 1.13255 1.13903 1.16906 1.17683 1.19337 1.19745 1.22485 1.25334 1.25888 1.29355 1.31352 1.40419 1.45587 1.46711 1.48867 1.52783 1.69732 1.73787 1.77761 22.28261 22.38301 22.38902 22.48567 22.52036 22.54189 22.56418 22.57076 22.57862 22.62686 22.63397 22.65929 22.66590 22.66994 22.68057 22.73109 22.77944 22.78098 31.51305 41.52243 41.54634 41.55175 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 O O O N C C C 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 -0.275252 -0.298261 -0.292850 -0.368346 -0.316063 0.344541 0.330150 0.101327 0.102400 -0.363911 -0.363343 -0.357252 -0.357432 -0.263479 -0.262201 0.286088 -0.369492 -0.219766 -0.219477 -0.254253 -0.344685 -0.686901 0.286116 0.320148 0.254598 0.249987 0.259149 0.259453 0.230638 0.230764 0.207587 0.206913 0.232936 0.233208 0.222833 0.218688 0.196670 0.196689 0.211836 0.211814 0.218431 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N C C C C C C C C C C C C C C C C C C -0.275252 -0.298261 -0.292850 -0.048198 -0.029947 0.344541 0.330150 0.101327 0.102400 -0.109313 -0.113356 -0.098103 -0.097979 -0.032841 -0.031437 0.286088 0.045007 0.013170 0.013731 0.187268 0.048674 -0.044821 0.00000 -4.03737049e-01 7.82347746e-02 -6.81911369e-01 2.48533612e+02 1.35779572e+00 2.55478197e+02 -3.30898994e+01 9.80775694e-02 1.35572355e+02 -13.1175 -6.7767 0.0003 0.0004 0.0008 3.8176 4.3648 25.1571 27.4351 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 -12.8238 24.9022 26.9135 51.5058 58.0304 61.4087 96.4915 111.8545 116.2384 145.5747 156.5466 187.4758 225.6606 234.3961 236.4516 265.0078 273.7013 303.9007 353.2975 374.3406 402.8561 407.3373 451.1604 460.4853 513.5241 520.6574 555.4562 582.3625 588.2955 597.2997 618.9484 652.7067 678.8121 697.6216 718.6929 725.5932 742.0560 757.3041 766.3737 768.3611 800.1547 829.3107 841.8869 866.5285 867.2092 892.4883 900.1165 924.7595 933.8157 950.3261 952.6179 982.2558 983.8955 987.4782 1030.8193 1033.6218 1040.3754 1078.4541 1083.7806 1091.3244 1116.4258 1124.3550 1149.9594 1168.2348 1168.9206 1175.0031 1186.6386 1208.4807 1213.0774 1214.6289 1228.4786 1242.3951 1271.3975 1274.0571 1284.1075 1287.1288 1318.1523 1327.1419 1347.4533 1375.4002 1390.7119 1393.4708 1394.4089 1442.5155 1447.6634 1466.5999 1471.1608 1474.4684 1475.1477 1478.7920 1481.8824 1484.8068 1492.9756 1581.9129 1602.8504 1612.4481 1632.8533 1644.1946 2970.6767 2976.9655 2991.3763 3000.3101 3002.3459 3013.8594 3043.8764 3069.8020 3077.0306 3078.4913 3129.5144 3129.6970 3141.6594 3142.0030 3159.5429 3159.9409 3173.4934 3173.9437 3558.9657 5.0849 4.8882 4.6870 4.9464 2.9352 2.2327 4.7224 2.3194 3.2074 3.2973 5.1141 4.5738 4.7191 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