Gaussian 09 GINC-KIMIK2031 CBGUSER 000180955 EM64L-G09RevD.01 20-Sep-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 300.2261999999998 0 1 AuxInfo=1/0/N:15,22,23,24,16,19,17,20,18,21,9,12,10,13,11,14,6,7,8,5,3,4,1,2/E:(2,3,4)(5,6,7,8,9,10)(11,12,13,14,15,16)(17,18,19)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:42O1O1NNCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;s5;s5;s6;s7;s8;s6;s7;s8;s3;s9;s10;s11;s12;s13;s14;s16s19;s17s20;s18s21;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26703.inp" -scrdir="/scratch/" chk=000180955.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000180955 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 16 16 14 14 12 12 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 4 4 4 5 15 6 7 8 9 12 10 13 11 14 16 25 17 26 18 27 19 28 20 29 21 30 31 32 33 22 34 23 35 24 36 22 37 23 38 24 39 40 41 42 1.2216 1.2169 1.4075 1.5282 1.497 1.5377 1.5369 1.5317 1.4035 1.4041 1.4031 1.4038 1.4032 1.4041 1.3975 1.0909 1.3976 1.0895 1.3977 1.0906 1.3972 1.0916 1.3973 1.0899 1.3967 1.0966 1.1073 1.1039 1.101 1.3978 1.0892 1.3979 1.089 1.3979 1.0889 1.3981 1.0892 1.3978 1.0887 1.3982 1.0897 1.0885 1.0881 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 1 1 2 3 3 3 6 6 7 5 5 9 5 5 10 5 5 11 6 6 16 7 7 17 8 8 18 6 6 19 7 7 20 8 8 21 3 3 3 31 31 32 9 9 22 10 10 23 11 11 24 12 12 22 13 13 23 14 14 24 16 16 19 17 17 20 18 18 21 3 3 3 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 5 15 15 2 3 3 6 7 8 7 8 8 9 12 12 10 13 13 11 14 14 16 25 25 17 26 26 18 27 27 19 28 28 20 29 29 21 30 30 31 32 33 32 33 33 22 34 34 23 35 35 24 36 36 22 37 37 23 38 38 24 39 39 19 40 40 20 41 41 21 42 42 119.1065 112.5372 115.9184 125.9966 115.558 118.2579 109.3282 111.9151 105.2472 101.7129 114.6272 114.1346 119.7433 120.9071 119.0753 121.2106 119.3307 119.2127 120.9562 119.8748 118.9953 120.3493 120.4389 119.2045 120.2656 120.4761 119.2568 120.4267 120.4621 119.1111 120.3657 120.2573 119.3725 120.3026 120.4696 119.2271 120.4797 119.9429 119.5689 109.0713 112.6471 110.4568 108.0465 108.0464 108.4421 120.2796 119.7063 120.0123 120.2973 119.6857 120.017 120.2209 119.787 119.9918 120.2593 119.7374 120.0005 120.2586 119.7315 120.0098 120.1837 119.7107 120.1042 119.6048 120.2021 120.1892 119.6288 120.1738 120.1973 119.6546 120.1794 120.1644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 15 15 4 4 4 15 15 15 4 4 4 5 5 5 3 3 7 7 8 8 3 3 6 6 8 8 3 3 6 6 7 7 5 5 12 12 5 5 9 9 5 5 13 13 5 5 10 10 5 5 14 14 5 5 11 11 6 6 25 25 7 7 26 26 8 8 27 27 6 6 28 28 7 7 29 29 8 8 30 30 9 9 34 34 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 38 14 14 39 39 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 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 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 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 4 5 5 5 5 5 5 15 15 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 23 23 23 23 24 24 24 24 1 2 1 2 6 7 8 6 7 8 31 32 33 31 32 33 9 12 9 12 9 12 10 13 10 13 10 13 11 14 11 14 11 14 16 25 16 25 19 28 19 28 17 26 17 26 20 29 20 29 18 27 18 27 21 30 21 30 22 34 22 34 23 35 23 35 24 36 24 36 22 37 22 37 23 38 23 38 24 39 24 39 19 40 19 40 20 41 20 41 21 42 21 42 16 40 16 40 17 41 17 41 18 42 18 42 -164.0429 20.6339 -23.4492 161.2275 -166.6761 -54.7755 69.7289 54.0094 165.91 -69.5856 59.1451 -60.8158 177.7524 -158.9287 81.1104 -40.3215 -152.6598 33.4119 88.873 -85.0552 -34.7964 151.2753 -30.3756 155.3681 86.2241 -88.0323 -149.7734 35.9702 87.6605 -87.5027 -32.494 152.3427 -149.2442 35.5925 -176.8144 2.1938 -2.7747 176.2335 176.8401 -2.3769 2.8719 -176.3451 -176.3913 4.0618 -2.1283 178.3248 176.3839 -3.3127 2.0117 -177.6849 -177.3935 2.5133 -2.1884 177.7184 177.4244 -1.519 2.1664 -176.777 0.9209 -179.5719 -178.0994 1.4078 0.9366 -179.0085 -179.511 0.544 0.8189 -179.4168 -179.0892 0.6752 -1.1149 179.4874 178.109 -1.2887 -0.7009 179.4057 178.9994 -0.894 -0.7724 179.6615 178.175 -1.3911 0.8696 -179.8492 -178.6361 0.6451 0.3954 -179.7639 -179.6597 0.181 0.604 -179.8617 -179.1598 0.3745 -0.7726 179.9461 178.6235 -0.6578 -0.5128 179.6466 179.3802 -0.4604 -0.6269 179.8387 178.9374 -0.5969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 252 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 14830 LenP2D= 47933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.70D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00376 0.00986 0.01072 0.01254 0.01429 0.01799 0.01839 0.01941 0.02019 0.02051 0.02071 0.02074 0.02086 0.02096 0.02104 0.02105 0.02105 0.02107 0.02116 0.02117 0.02118 0.02119 0.02119 0.02120 0.02120 0.02121 0.02122 0.02124 0.02145 0.02437 0.02783 0.02929 0.04960 0.06425 0.07159 0.07417 0.08883 0.10015 0.10960 0.15500 0.15890 0.15967 0.15997 0.15999 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16005 0.16013 0.16026 0.16077 0.16089 0.16140 0.17766 0.18612 0.21457 0.21989 0.22000 0.22001 0.22005 0.22034 0.22126 0.23384 0.23421 0.23622 0.24380 0.25245 0.27341 0.27830 0.28508 0.29812 0.31667 0.32159 0.32884 0.33217 0.33349 0.33869 0.34320 0.34459 0.34682 0.34757 0.34829 0.34856 0.34903 0.34912 0.34931 0.34939 0.34957 0.34978 0.35017 0.35132 0.35470 0.36722 0.39474 0.41533 0.41603 0.41669 0.41843 0.41957 0.42721 0.44635 0.45361 0.45473 0.45534 0.45561 0.45822 0.45883 0.45923 0.46022 0.46063 0.46184 0.47657 0.51625 0.69947 0.95716 RFO step: Lambda=-9.60986341D-07. 1 2 3 0.00175314 0.00000143 0.00000000 0.00000076 0.00000020 0.00000020 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 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 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 2.44715 2.43360 2.69802 2.88919 2.80200 2.94859 2.93998 2.93328 2.67621 2.68396 2.67459 2.67688 2.68739 2.68017 2.67107 2.06748 2.66527 2.06922 2.66497 2.07057 2.66296 2.07058 2.66740 2.06998 2.66887 2.06413 2.08091 2.08785 2.07347 2.66803 2.07061 2.67163 2.07065 2.67226 2.07054 2.67357 2.07042 2.66973 2.07078 2.66883 2.07024 2.07013 2.07038 2.07051 2.05572 1.95812 2.13470 2.18156 2.02694 2.07453 1.88429 1.94369 1.85524 1.78390 1.98598 2.00923 2.11373 2.09422 2.06621 2.12761 2.07633 2.07052 2.08739 2.12443 2.06436 2.10660 2.09519 2.08138 2.10634 2.09426 2.08252 2.11250 2.09485 2.07581 2.11112 2.08773 2.08427 2.10765 2.09511 2.08035 2.10646 2.08993 2.08668 1.91823 1.93649 1.88880 1.88926 1.90973 1.92134 2.10289 2.08441 2.09588 2.10179 2.08626 2.09512 2.09713 2.08839 2.09767 2.09888 2.08737 2.09688 2.09946 2.08629 2.09741 2.10381 2.08349 2.09578 2.08021 2.10157 2.10136 2.08024 2.10083 2.10211 2.08183 2.10000 2.10132 -2.91974 0.23980 -0.29898 2.86056 -2.98882 -1.04379 1.15721 0.72933 2.67435 -1.40783 1.17428 -0.91464 -3.02432 -2.51519 1.67908 -0.43061 -2.53270 0.75520 1.69945 -1.29584 -0.47793 2.80997 -0.38915 2.89597 1.61891 -1.37916 -2.50239 0.78273 1.30193 -1.71053 -0.76953 2.50119 -2.82053 0.45020 -3.02458 0.10906 -0.02700 3.10664 3.03300 -0.09674 0.03377 -3.09597 -3.02644 0.12743 -0.02791 3.12596 3.03143 -0.09729 0.02863 -3.10009 -3.03928 0.11026 -0.02240 3.12714 3.03991 -0.08561 0.02581 -3.09971 0.00439 3.14131 -3.12932 0.00761 0.01074 -3.12500 3.14013 0.00439 0.00556 -3.13626 3.13930 -0.00253 -0.01783 3.13592 3.11193 -0.01751 -0.01213 3.13649 3.11670 -0.01787 -0.01257 -3.13900 3.11298 -0.01344 0.01213 -3.14051 -3.12476 0.00579 0.00626 -3.13948 -3.14121 -0.00376 0.00825 3.14114 -3.13311 -0.00021 -0.00547 -3.13601 3.12391 -0.00664 -0.00556 3.14018 3.12896 -0.00849 -0.00480 -3.13768 3.12152 -0.01136 -0.00006 -0.00004 -0.00011 0.00011 -0.00013 -0.00009 0.00012 -0.00007 -0.00007 0.00000 0.00002 -0.00009 -0.00008 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 -0.00005 -0.00001 -0.00011 -0.00002 -0.00005 -0.00001 -0.00005 -0.00003 0.00001 0.00002 0.00002 -0.00012 -0.00001 -0.00009 -0.00002 -0.00005 -0.00002 -0.00001 -0.00002 -0.00008 -0.00001 -0.00007 -0.00001 -0.00002 -0.00002 -0.00002 0.00016 -0.00025 0.00008 -0.00004 -0.00005 0.00009 0.00006 0.00013 -0.00005 -0.00001 -0.00009 -0.00002 -0.00015 0.00017 -0.00002 0.00013 -0.00009 -0.00004 -0.00005 0.00002 0.00004 0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00003 -0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00002 0.00001 -0.00004 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00005 0.00001 -0.00002 0.00001 -0.00004 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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-0.00113 0.00040 -0.00003 0.00072 0.00029 0.00019 -0.00025 0.00052 -0.00040 0.00062 -0.00030 0.00085 -0.00007 -0.00023 0.00040 0.00038 0.00101 0.00028 -0.00040 -0.00026 -0.00093 -0.00022 0.00047 0.00022 0.00092 0.00004 -0.00027 -0.00036 -0.00067 -0.00038 0.00004 0.00049 0.00092 0.00033 0.00036 -0.00057 -0.00054 -0.00003 0.00006 -0.00066 -0.00057 0.00023 0.00006 -0.00046 -0.00063 -0.00001 -0.00005 -0.00043 -0.00047 -0.00023 0.00005 0.00045 0.00073 0.00004 0.00028 0.00035 0.00059 0.00016 0.00035 0.00013 0.00032 -0.00045 0.00011 -0.00054 0.00003 -0.00055 -0.00010 -0.00038 0.00008 -0.00041 0.00038 -0.00037 0.00041 0.00058 0.00001 0.00030 -0.00027 0.00042 -0.00004 0.00018 -0.00028 0.00033 -0.00045 0.00014 -0.00064 0.00004 0.00007 -0.00011 0.00018 -0.00039 -0.00026 0.00024 -0.00004 -0.00013 0.00001 -0.00002 -0.00015 -0.00014 -0.00004 -0.00003 -0.00004 -0.00003 -0.00006 -0.00008 -0.00004 -0.00020 -0.00003 -0.00013 -0.00005 -0.00009 -0.00007 -0.00001 0.00008 0.00006 -0.00025 -0.00002 -0.00019 -0.00004 -0.00011 -0.00004 -0.00002 -0.00005 -0.00012 -0.00004 -0.00015 -0.00002 -0.00005 -0.00005 -0.00005 -0.00009 -0.00107 0.00003 -0.00017 -0.00010 0.00025 0.00036 0.00075 -0.00013 0.00002 -0.00072 -0.00020 -0.00036 0.00056 -0.00007 0.00011 -0.00005 -0.00003 0.00002 0.00000 0.00011 0.00010 -0.00008 -0.00002 0.00004 0.00009 -0.00013 -0.00006 -0.00012 0.00018 -0.00002 -0.00009 0.00012 -0.00003 -0.00014 0.00017 -0.00009 -0.00002 0.00011 -0.00017 0.00035 0.00002 -0.00011 0.00009 -0.00019 -0.00006 0.00002 0.00004 -0.00005 0.00000 0.00005 -0.00002 0.00007 -0.00005 0.00006 0.00002 -0.00008 0.00008 0.00007 -0.00015 0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00009 -0.00009 0.00006 0.00000 -0.00006 -0.00053 0.00056 -0.00253 -0.00144 -0.00125 -0.00066 -0.00052 0.00131 0.00190 0.00204 0.00200 0.00201 0.00202 -0.00017 -0.00015 -0.00014 -0.00032 -0.00136 -0.00133 -0.00236 -0.00067 -0.00171 0.00071 0.00045 0.00145 0.00119 0.00044 0.00019 0.00026 -0.00102 0.00031 -0.00096 0.00099 -0.00029 -0.00043 -0.00006 0.00064 0.00101 0.00055 -0.00012 -0.00043 -0.00111 -0.00008 0.00043 0.00017 0.00068 -0.00003 -0.00017 -0.00029 -0.00043 -0.00048 -0.00017 0.00075 0.00106 0.00048 0.00047 -0.00077 -0.00078 -0.00023 -0.00013 -0.00060 -0.00050 0.00016 0.00002 -0.00035 -0.00049 -0.00014 -0.00016 -0.00045 -0.00047 -0.00020 0.00006 0.00047 0.00073 0.00008 0.00027 0.00022 0.00041 0.00020 0.00039 0.00021 0.00039 -0.00041 0.00009 -0.00051 -0.00001 -0.00037 -0.00015 -0.00023 -0.00001 -0.00045 0.00024 -0.00043 0.00025 0.00062 0.00012 0.00036 -0.00014 0.00025 0.00003 0.00005 -0.00017 0.00042 -0.00026 0.00023 -0.00045 2.44718 2.43367 2.69790 2.88937 2.80161 2.94833 2.94022 2.93323 2.67607 2.68397 2.67457 2.67673 2.68725 2.68013 2.67104 2.06744 2.66525 2.06916 2.66489 2.07053 2.66276 2.07055 2.66727 2.06993 2.66878 2.06406 2.08090 2.08793 2.07353 2.66778 2.07058 2.67144 2.07061 2.67215 2.07051 2.67356 2.07037 2.66961 2.07075 2.66867 2.07021 2.07007 2.07033 2.07046 2.05563 1.95705 2.13473 2.18139 2.02684 2.07478 1.88465 1.94444 1.85511 1.78391 1.98526 2.00902 2.11337 2.09477 2.06614 2.12772 2.07628 2.07049 2.08741 2.12443 2.06447 2.10670 2.09510 2.08136 2.10638 2.09435 2.08238 2.11244 2.09473 2.07598 2.11110 2.08765 2.08438 2.10762 2.09497 2.08052 2.10636 2.08992 2.08679 1.91806 1.93685 1.88882 1.88915 1.90982 1.92115 2.10283 2.08443 2.09592 2.10174 2.08626 2.09516 2.09711 2.08846 2.09762 2.09894 2.08738 2.09680 2.09954 2.08636 2.09726 2.10382 2.08352 2.09575 2.08022 2.10156 2.10137 2.08023 2.10093 2.10202 2.08190 2.09999 2.10126 -2.92027 0.24036 -0.30150 2.85913 -2.99007 -1.04445 1.15669 0.73064 2.67626 -1.40579 1.17628 -0.91262 -3.02230 -2.51536 1.67893 -0.43075 -2.53302 0.75384 1.69812 -1.29820 -0.47860 2.80826 -0.38844 2.89642 1.62035 -1.37797 -2.50195 0.78291 1.30219 -1.71154 -0.76922 2.50023 -2.81954 0.44991 -3.02501 0.10901 -0.02636 3.10765 3.03355 -0.09686 0.03334 -3.09707 -3.02653 0.12786 -0.02774 3.12665 3.03140 -0.09746 0.02834 -3.10052 -3.03976 0.11009 -0.02165 3.12820 3.04039 -0.08514 0.02504 -3.10049 0.00416 3.14118 -3.12991 0.00710 0.01090 -3.12499 3.13978 0.00390 0.00542 -3.13642 3.13884 -0.00300 -0.01803 3.13598 3.11240 -0.01678 -0.01205 3.13676 3.11691 -0.01746 -0.01237 -3.13861 3.11319 -0.01305 0.01172 -3.14042 -3.12527 0.00578 0.00589 -3.13963 -3.14144 -0.00377 0.00781 3.14138 -3.13353 0.00004 -0.00484 -3.13589 3.12427 -0.00678 -0.00531 3.14021 3.12901 -0.00865 -0.00438 -3.13795 3.12176 -0.01181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000246 0.000048 0.007683 0.001753 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.209945e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 3 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 4 4 4 5 15 6 7 8 9 12 10 13 11 14 16 25 17 26 18 27 19 28 20 29 21 30 31 32 33 22 34 23 35 24 36 22 37 23 38 24 39 40 41 42 1.295 1.2878 1.4277 1.5289 1.4828 1.5603 1.5558 1.5522 1.4162 1.4203 1.4153 1.4165 1.4221 1.4183 1.4135 1.0941 1.4104 1.095 1.4102 1.0957 1.4092 1.0957 1.4115 1.0954 1.4123 1.0923 1.1012 1.1048 1.0972 1.4119 1.0957 1.4138 1.0957 1.4141 1.0957 1.4148 1.0956 1.4128 1.0958 1.4123 1.0955 1.0955 1.0956 1.0957 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 1 1 2 3 3 3 6 6 7 5 5 9 5 5 10 5 5 11 6 6 16 7 7 17 8 8 18 6 6 19 7 7 20 8 8 21 3 3 3 31 31 32 9 9 22 10 10 23 11 11 24 12 12 22 13 13 23 14 14 24 16 16 19 17 17 20 18 18 21 3 3 3 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 5 15 15 2 3 3 6 7 8 7 8 8 9 12 12 10 13 13 11 14 14 16 25 25 17 26 26 18 27 27 19 28 28 20 29 29 21 30 30 31 32 33 32 33 33 22 34 34 23 35 35 24 36 36 22 37 37 23 38 38 24 39 39 19 40 40 20 41 41 21 42 42 117.784 112.1923 122.3092 124.9941 116.135 118.862 107.9621 111.3654 106.2976 102.2097 113.7885 115.1203 121.1079 119.9898 118.385 121.903 118.9652 118.6321 119.5985 121.721 118.2791 120.6992 120.0453 119.254 120.6846 119.9923 119.3194 121.0374 120.0261 118.9349 120.9585 119.6184 119.4197 120.7597 120.0412 119.195 120.6911 119.7444 119.5582 109.9063 110.9529 108.2204 108.2466 109.4195 110.0847 120.4866 119.4279 120.085 120.4237 119.5341 120.0413 120.1564 119.656 120.1876 120.2569 119.5972 120.1422 120.2903 119.5356 120.173 120.5395 119.3751 120.0796 119.187 120.411 120.3989 119.1887 120.3688 120.442 119.2803 120.3211 120.3967 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 15 15 4 4 4 15 15 15 4 4 4 5 5 5 3 3 7 7 8 8 3 3 6 6 8 8 3 3 6 6 7 7 5 5 12 12 5 5 9 9 5 5 13 13 5 5 10 10 5 5 14 14 5 5 11 11 6 6 25 25 7 7 26 26 8 8 27 27 6 6 28 28 7 7 29 29 8 8 30 30 9 9 34 34 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 38 14 14 39 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 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 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 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 4 4 4 4 5 5 5 5 5 5 15 15 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 23 23 23 23 24 24 24 1 2 1 2 6 7 8 6 7 8 31 32 33 31 32 33 9 12 9 12 9 12 10 13 10 13 10 13 11 14 11 14 11 14 16 25 16 25 19 28 19 28 17 26 17 26 20 29 20 29 18 27 18 27 21 30 21 30 22 34 22 34 23 35 23 35 24 36 24 36 22 37 22 37 23 38 23 38 24 39 24 39 19 40 19 40 20 41 20 41 21 42 21 42 16 40 16 40 17 41 17 41 18 42 18 -167.2888 13.7395 -17.1301 163.8982 -171.2468 -59.8049 66.3031 41.7874 153.2292 -80.6628 67.2812 -52.4049 -173.281 -144.1098 96.2042 -24.672 -145.1129 43.27 97.3712 -74.2459 -27.3831 160.9997 -22.2966 165.9268 92.7566 -79.02 -143.3766 44.8469 74.5952 -98.0059 -44.091 143.3079 -161.6043 25.7946 -173.2954 6.2489 -1.5472 177.9972 173.7781 -5.5426 1.9347 -177.3859 -173.4023 7.3015 -1.5993 179.1045 173.6882 -5.5742 1.6403 -177.6222 -174.138 6.3172 -1.2833 179.172 174.1741 -4.9051 1.4789 -177.6004 0.2513 179.9836 -179.2966 0.4357 0.6153 -179.0496 179.9162 0.2513 0.3188 -179.6946 179.8684 -0.1449 -1.0216 179.6748 178.3004 -1.0032 -0.695 179.7076 178.5736 -1.0238 -0.7202 -179.8512 178.3608 -0.7702 0.6951 -179.9378 -179.0355 0.3316 0.3585 -179.8788 -179.9783 -0.2157 0.4728 179.9743 -179.5137 -0.0122 -0.3132 -179.6803 178.9867 -0.3805 -0.3186 179.9189 179.2762 -0.4863 -0.2748 -179.7759 178.8501 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2261999999998 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2.848611 5.283648 5.500785 2.451006 6.624899 5.108693 2.449473 5.193646 6.569403 6.265091 1.413765 7.650147 5.928658 1.412759 6.449165 6.469921 0.000000 5.784297 4.919704 4.969731 5.071620 4.401685 5.262878 5.293886 2.853881 5.144227 6.525606 2.447881 6.607202 5.331072 2.452787 5.395782 6.388887 7.559149 1.414101 7.613809 6.555850 1.412282 7.527212 7.580141 0.000000 6.268092 5.390076 4.104455 5.216315 2.799961 2.180383 3.546980 2.619398 1.094061 4.831858 2.607884 3.433471 3.430416 3.595227 4.534258 2.169395 5.769647 3.555632 3.912862 4.660137 4.328378 3.437000 5.708912 4.319478 0.000000 3.548413 2.788261 2.533992 2.702704 2.813297 3.495438 2.179806 4.167387 4.805952 1.094984 5.290989 3.325413 3.432285 4.650380 3.696629 5.725633 2.168112 6.529198 4.554702 3.911941 6.022396 5.633541 3.437212 6.847764 5.327385 0.000000 4.816667 4.750874 3.172617 4.158167 2.769091 2.751915 4.251288 2.186864 2.738642 5.355675 1.095699 3.829827 4.812950 3.436769 2.955393 3.784051 6.645558 2.164378 4.631605 6.217748 3.908908 4.619086 7.021526 3.433076 2.547091 5.407456 0.000000 4.440435 4.497887 2.619470 3.789783 2.772766 2.180829 3.116949 4.242960 3.431366 2.997226 4.803246 1.095703 4.241383 5.360687 2.865948 3.908765 4.074323 6.208386 2.168693 5.062846 6.649386 3.437012 5.003198 7.018066 4.343915 2.613325 4.390094 0.000000 6.062618 4.302902 4.210718 4.778520 2.751747 3.182477 2.181755 2.770985 3.134734 3.432538 3.855795 4.286309 1.095384 2.765984 5.376429 4.222357 3.909314 4.673474 5.138824 2.168102 3.819963 5.121627 3.435391 4.662898 2.765377 4.345158 4.401251 4.774305 0.000000 4.550443 2.551340 3.583305 3.392536 2.802784 4.164941 2.652750 2.177577 4.624869 3.646372 3.432051 5.299248 2.637737 1.092293 4.843096 5.998186 4.392608 3.913549 6.531964 3.599913 2.170187 6.837815 4.380357 3.437313 4.183040 4.217746 4.346783 5.414463 2.567394 0.000000 2.525864 4.000728 2.126735 2.740035 3.473383 3.731568 4.500775 4.304732 4.940622 4.506453 4.442457 3.493175 5.845556 5.356213 1.101170 5.737699 5.837687 5.571405 4.545159 6.926336 6.325662 5.577907 6.931831 6.428049 5.509595 3.730663 4.025576 2.930233 6.215316 5.655720 0.000000 2.570703 3.788545 2.142638 2.643934 3.207124 3.727770 4.579785 3.350990 4.638319 5.052494 3.111796 4.116106 5.736418 4.361339 1.104843 5.642205 6.458014 4.002358 5.215149 7.008000 5.036574 5.893974 7.324414 4.895518 4.879730 4.557097 2.808121 3.956895 5.826914 4.936878 1.787490 0.000000 3.680467 4.403044 2.102352 3.341284 2.700714 2.443768 4.047266 3.387690 3.375714 4.529287 3.230380 2.518486 5.161044 4.711243 1.097234 4.125879 5.895723 4.474598 3.454062 6.396001 5.637994 4.163594 6.715987 5.551061 3.952143 4.120067 2.542232 2.573752 5.276098 5.228082 1.794417 1.804774 0.000000 8.133032 7.534388 5.865031 7.186161 4.762426 3.445663 5.321195 5.014462 2.172646 6.312268 4.803023 3.909026 5.165262 6.070131 5.961115 1.095719 7.063837 5.686079 3.434309 6.061586 6.787543 2.178285 6.963071 6.625563 2.486484 6.741562 4.296623 5.004284 4.665289 6.571782 6.730806 6.475644 5.049372 0.000000 5.761185 4.488366 4.936147 4.919396 4.766276 5.283073 3.443073 5.977464 6.315910 2.171060 7.276470 5.058647 3.909937 6.096175 6.168652 7.048322 1.095741 8.436940 5.951215 3.433677 7.443183 6.900078 2.179549 8.516702 6.776481 2.486732 7.519276 4.503966 5.005032 5.324302 6.181630 7.021145 6.489147 7.950090 0.000000 6.142940 5.955747 5.131508 5.631703 4.741719 5.080582 6.042686 3.453156 4.774150 7.266847 2.172188 6.281965 6.300504 3.917226 4.976041 5.749656 8.478067 1.095685 7.048053 7.666526 3.435229 6.821931 8.661726 2.181374 4.098617 7.414950 2.482507 6.820890 5.624812 5.009144 6.009796 4.364890 4.833797 5.901060 9.412455 0.000000 6.821798 6.928387 4.940546 6.228911 4.750451 3.449478 5.055568 6.025519 3.914530 5.060658 6.269082 2.170541 5.749585 7.260562 4.808004 3.434126 5.779551 7.627291 1.095618 6.393728 8.461001 2.181455 6.416034 8.629841 5.008371 4.898031 5.583745 2.488574 6.087168 7.423538 4.842546 5.802972 4.052518 4.345343 6.146331 8.027819 0.000000 7.570216 5.552478 5.972960 6.300324 4.731553 5.087005 3.445843 5.101744 5.166399 3.912764 6.309804 5.743444 2.172146 4.810442 7.301337 5.902208 3.434756 7.096593 6.418910 1.095812 5.800941 6.499478 2.180114 6.878959 5.023832 5.007698 6.832999 6.026818 2.486094 4.134685 7.933867 7.904276 7.281134 6.296257 4.345422 8.076299 7.140265 0.000000 5.951832 4.417834 5.403024 5.105105 4.763211 5.964011 5.048219 3.446108 6.050047 6.121396 3.908733 7.272532 4.841258 2.170868 6.292000 7.389664 6.859159 3.434586 8.418455 5.745433 1.095521 8.478051 6.700142 2.178444 5.263669 6.605096 5.004332 7.525122 4.332565 2.488560 7.214579 5.971238 6.656279 7.706570 7.776728 4.345701 9.401086 5.960050 0.000000 8.372986 8.163306 6.198998 7.600519 5.502776 3.948229 5.924476 6.333987 3.446566 6.426831 6.285380 3.442746 6.134591 7.554766 6.082071 2.181563 7.094267 7.436389 2.184076 6.832169 8.534959 1.095464 7.291004 8.490514 4.340999 6.600855 5.561470 4.342008 6.062163 7.898016 6.483060 6.859465 5.100328 2.515659 7.715650 7.667906 2.519288 7.271782 9.494186 0.000000 7.470284 5.642415 6.264831 6.373216 5.493999 5.916339 3.944194 6.350064 6.478871 3.444474 7.694170 6.067252 3.444074 6.175493 7.629443 7.142456 2.182941 8.684704 6.776765 2.182816 7.371621 7.291756 1.095601 8.548536 6.681331 4.341000 8.102199 5.938656 4.340510 5.306196 7.940863 8.397851 7.777327 7.786507 2.516221 9.703390 7.179730 2.518645 7.525738 8.031632 0.000000 6.646832 5.848196 6.015150 6.032700 5.496935 6.328463 6.361241 3.949545 6.124752 7.585032 3.441991 7.674689 6.325842 3.446355 6.363441 7.306710 8.583327 2.182788 8.644528 7.493706 2.181957 8.490125 8.550498 1.095666 5.244845 7.909243 4.336921 8.098397 5.608554 4.341854 7.376637 5.762009 6.525259 7.444300 9.538517 2.518189 9.667406 7.732947 2.515776 9.417392 9.484670 0.000000 0.2776375 0.2415439 0.2047025 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= 271 271 271 271 271 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 14799 LenP2D= 47587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.35D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 273 273 273 273 273 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1030.86070764677 -1030.78988994419 0.070817702583 -1031.20301436785 -0.413124423661 -1030.98224334201 0.220771025834 -1031.34540879794 -0.363165455930 -1031.37589926382 -0.030490465872 -1031.38263865229 -0.006739388473 -1031.38424935054 -0.001610698251 -1031.38465358085 -0.000404230308 -1031.38468481644 -0.000031235595 -1031.38468836926 -0.000003552819 -1031.38466688658 0.000021482682 -1031.38466731972 -0.000000433141 -1031.38466728806 0.000000031657 -1031.38466752533 -0.000000237265 -1031.38466753834 -0.000000013011 -1031.38466753928 -0.000000000937 -1031.38466753941 -0.000000000137 -1031.38466753942 -0.000000000003 -1031.38466753945 -0.000000000037 -1031.38466754 20 1.027579070766e+03 -6.557359568937e+03 2.420561761240e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35185753e+00 7.43190117e-01 8.30142725e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 7 7 6 6 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 0.025586606 0.026957118 -0.088137240 0.057789104 -0.050406622 0.058643065 -0.038030363 0.020886339 0.008113953 -0.053139818 0.013371386 0.015245858 0.006615855 -0.004232763 -0.004084339 0.006903666 0.003869639 -0.004382233 0.003131935 0.003410687 -0.002234909 -0.006288174 -0.006992678 0.001671341 0.003568572 0.002576053 0.006421129 -0.002666375 -0.001523762 -0.004510765 -0.006285575 0.004551562 -0.003206484 0.001263013 -0.004030917 -0.006771811 -0.001144448 0.004849813 0.003179083 0.009350605 -0.011383766 0.000454822 -0.001957650 -0.004429495 -0.011528810 -0.002492129 0.002967047 0.008139650 -0.002195639 -0.005260509 -0.007096204 -0.004048064 0.008762942 -0.000879027 -0.004762343 -0.004732826 -0.006569352 0.001242131 -0.000607583 0.008626589 0.008811293 -0.001572074 0.001609269 -0.011216975 0.000889309 0.001725693 0.002133335 -0.009172588 0.005613108 0.006049011 0.008479364 0.004578142 0.001457225 0.001223582 0.000762760 -0.000255254 0.001216591 -0.003894825 -0.002792331 0.000209085 0.000063580 0.001933563 0.000211838 -0.002221404 0.000612981 0.002715395 0.001262660 -0.001987700 0.002514178 0.001904795 0.000441182 0.000839434 0.004622898 0.003028927 -0.000799111 0.001190705 0.002537205 -0.003907412 0.002764323 -0.001381759 0.001672034 0.003809262 -0.000229504 -0.003768193 -0.002564543 -0.001914194 0.004203444 -0.000008454 -0.002616938 -0.001893568 -0.002954498 0.000832005 -0.000104335 0.004778843 0.003703299 -0.000764428 0.000950474 -0.004847248 0.000201126 0.000757560 0.000828993 -0.004680521 0.002287965 0.002431976 0.003685182 0.001867369 0.088137240 0.014300001 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1031.40523705557 -1031.40532196116 -0.000084905589 -1031.40531308339 0.000008877762 -1031.40532282237 -0.000009738979 -1031.40532304274 -0.000000220365 -1031.40532320448 -0.000000161746 -1031.40532323425 -0.000000029768 -1031.40532323582 -0.000000001567 -1031.40532323595 -0.000000000129 -1031.40532323586 0.000000000090 -1031.40532324 10 1.026288393336e+03 -6.501798742644e+03 2.393668202200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13275 0.85882 0.98987 0.92717 1.30356 1.11484 0.87540 0.41616 0.38622 0.20998 1.13274 0.85880 0.99010 0.93514 1.10714 1.05184 1.13848 0.31648 0.34574 0.31335 1.15945 0.83068 0.83085 0.80337 0.88350 1.12881 0.95953 0.08748 0.33385 0.10133 1.15969 0.83062 0.90590 0.55296 0.93951 0.99739 0.96165 0.21164 0.25841 0.08232 1.17443 0.81356 0.72208 0.70629 0.89470 0.90928 0.73682 -0.01924 0.01506 -0.06924 1.17439 0.81379 0.74368 0.47529 0.86513 0.82965 0.88627 -0.09883 0.08352 -0.05422 1.17438 0.81376 0.74700 0.45207 0.78278 0.87510 0.92322 0.21312 -0.15663 -0.23115 1.17437 0.81387 0.74460 0.45701 0.89151 0.89126 0.80624 -0.12716 -0.15746 0.16413 1.17436 0.81398 0.75085 0.56821 0.93066 0.81641 0.87418 0.04125 0.21914 0.18947 1.17436 0.81401 0.75058 0.56217 0.76608 0.91519 0.94052 0.23121 -0.00314 0.22470 1.17436 0.81396 0.75033 0.55494 0.90927 0.91725 0.79631 0.19988 0.02507 0.21988 1.17436 0.81399 0.75091 0.55173 0.92267 0.81483 0.88508 -0.01278 0.19875 0.22111 1.17435 0.81398 0.74985 0.55664 0.77099 0.93815 0.91683 0.23407 0.09342 0.12193 1.17439 0.81394 0.75577 0.56472 0.88046 0.96064 0.77258 0.09320 0.14593 0.18489 1.17423 0.81430 0.73663 0.72219 0.92275 0.87251 0.90071 0.17574 0.17177 0.16114 1.17441 0.81411 0.75395 0.54435 0.91608 0.80906 0.88190 0.00995 0.19319 0.15520 1.17441 0.81412 0.75413 0.53884 0.75537 0.93028 0.92177 0.24367 0.11456 0.00300 1.17439 0.81411 0.75182 0.55002 0.88509 0.93750 0.78881 0.02192 0.16366 0.19330 1.17440 0.81410 0.75363 0.54253 0.92453 0.81190 0.87179 0.06820 0.19568 0.09994 1.17440 0.81411 0.75353 0.53953 0.75644 0.91394 0.93803 0.25005 -0.02872 0.14516 1.17440 0.81410 0.75314 0.54849 0.90652 0.91465 0.78884 0.17991 -0.04589 0.23681 1.17442 0.81415 0.75515 0.54810 0.93841 0.80246 0.86182 0.13672 0.15309 0.06047 1.17441 0.81416 0.75448 0.54504 0.75705 0.93296 0.91418 0.24428 0.11274 -0.00197 1.17442 0.81414 0.75562 0.54654 0.88781 0.93019 0.78366 0.07397 0.06970 0.20420 0.51527 0.21842 0.51675 0.23789 0.51745 0.23198 0.51576 0.23867 0.51664 0.23976 0.51322 0.19929 0.50861 0.22629 0.50747 0.23348 0.50921 0.23861 0.51589 0.25482 0.51630 0.25834 0.51639 0.25330 0.51592 0.25371 0.51639 0.25806 0.51582 0.25214 0.51543 0.25161 0.51587 0.25542 0.51563 0.25196 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 O O N N C C 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 -0.214775 -0.189809 -0.118855 0.099903 0.116271 0.281326 0.406350 0.341633 -0.378514 -0.375671 -0.361259 -0.320641 -0.370203 -0.346526 -0.651969 -0.252192 -0.250144 -0.280614 -0.256708 -0.256483 -0.270967 -0.244781 -0.247346 -0.240245 0.266305 0.245353 0.250567 0.245570 0.243600 0.287489 0.265099 0.259052 0.252179 0.229289 0.225356 0.230316 0.230374 0.225550 0.232043 0.232958 0.228707 0.232412 0.00000 -1.62511470e+00 5.80659505e-01 9.22359662e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1306 1.4759 2.3444 4.9736 -139.5825 -126.3239 -140.3573 1.9973 14.1367 2.0119 -4.1613 9.0973 -4.9361 1.9973 14.1367 2.0119 -62.6425 -25.5953 42.3609 17.8159 11.8357 41.3335 -35.9854 -17.9100 7.5183 -4.7049 -3135.4185 -3037.4825 -2079.8185 -96.3515 119.4009 -163.2507 34.8581 154.1981 -10.0592 -1160.6138 -933.8747 -852.0512 94.4225 61.0445 -79.8364 0 -1031.4053232 9.253E-9 5.04E-5 -3.0937943,6.7636319,-3.6698375,1.4849476,10.5102546,1.4957814 C01[X(C20H18N2O2)] -1.6251147 0.5806595 0.9223597 @ -0.000025864 -0.000048819 0.000040199 0.000008993 0.000008608 -0.000070491 -0.000045442 0.000026307 -0.000096144 -0.000077193 0.000205598 0.000000152 -0.000059063 -0.000066040 -0.000053630 0.000103597 -0.000050145 0.000076669 0.000006943 -0.000042621 0.000178600 -0.000035476 0.000094227 -0.000087521 0.000034973 -0.000013366 -0.000053110 -0.000027093 -0.000027869 0.000017059 -0.000001658 -0.000009361 0.000029514 -0.000165001 -0.000013486 0.000035241 -0.000005985 -0.000040680 -0.000025177 0.000030417 -0.000024758 0.000055957 0.000203810 -0.000093609 0.000047655 -0.000076056 -0.000034971 -0.000044856 0.000015498 -0.000013365 0.000055124 0.000011199 -0.000034152 0.000023706 0.000103092 0.000037696 -0.000035471 0.000006696 0.000010877 -0.000074979 -0.000058868 0.000032255 0.000004329 0.000060960 0.000033984 0.000072573 -0.000003481 0.000034581 -0.000046798 -0.000010098 -0.000051290 -0.000041746 0.000000179 0.000014657 -0.000025790 0.000021491 -0.000030916 0.000034343 -0.000009028 -0.000030955 0.000023587 0.000001114 0.000039023 -0.000005517 0.000009723 0.000004024 -0.000032302 -0.000023336 0.000024139 0.000014427 0.000009602 -0.000001435 -0.000004766 -0.000015923 0.000039198 -0.000021877 -0.000002696 0.000038257 0.000014043 0.000003828 -0.000011193 -0.000005955 -0.000002386 0.000015167 0.000004921 0.000014805 -0.000012652 0.000004738 0.000007691 0.000006503 0.000019149 -0.000007882 -0.000022970 -0.000019247 -0.000005246 0.000006188 -0.000013734 0.000022296 -0.000001078 -0.000002285 -0.000003827 0.000024708 0.000001632 -0.000015305 -0.000020268 0.000007777 300.2261999999998 AuxInfo=1/0/N:15,22,23,24,16,19,17,20,18,21,9,12,10,13,11,14,6,7,8,5,3,4,1,2/E:(2,3,4)(5,6,7,8,9,10)(11,12,13,14,15,16)(17,18,19)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:42O1O1NNCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;s5;s5;s6;s7;s8;s6;s7;s8;s3;s9;s10;s11;s12;s13;s14;s16s19;s17s20;s18s21;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000180955 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:15,22,23,24,16,19,17,20,18,21,9,12,10,13,11,14,6,7,8,5,3,4,1,2/E:(2,3,4)(5,6,7,8,9,10)(11,12,13,14,15,16)(17,18,19)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:42O1O1NNCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;s5;s5;s6;s7;s8;s6;s7;s8;s3;s9;s10;s11;s12;s13;s14;s16s19;s17s20;s18s21;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27690.inp" -scrdir="/scratch/" chk=000180955-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 000180955 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 16 16 14 14 12 12 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000318 0.000081 0.058872 0.020144 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.113444e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2050.4368338006 276 648 276 84 84 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 42 42 42 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 0 300.2261999999998 AuxInfo=1/0/N:15,22,23,24,16,19,17,20,18,21,9,12,10,13,11,14,6,7,8,5,3,4,1,2/E:(2,3,4)(5,6,7,8,9,10)(11,12,13,14,15,16)(17,18,19)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:42O1O1NNCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;s5;s5;s6;s7;s8;s6;s7;s8;s3;s9;s10;s11;s12;s13;s14;s16s19;s17s20;s18s21;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.290893 0.000000 2.311747 2.339204 0.000000 1.294974 1.287804 1.427729 0.000000 3.687511 2.786872 1.528892 2.531984 0.000000 4.807996 4.284397 2.498696 3.829278 1.560324 0.000000 4.333503 2.801220 2.547756 3.078643 1.555771 2.425248 0.000000 4.103990 3.073093 2.465535 3.036354 1.552224 2.607273 2.623008 0.000000 6.034707 5.367438 3.757050 5.033250 2.592971 1.416187 3.335462 2.990734 0.000000 4.246586 2.913685 2.913609 3.171201 2.598260 3.298828 1.415331 3.860959 4.421529 0.000000 4.643817 4.190860 3.149688 3.857902 2.571452 3.057604 3.913638 1.422107 3.086289 5.118986 0.000000 5.047467 4.890905 2.922365 4.262524 2.582104 1.420291 3.092884 3.901737 2.436232 3.398416 4.319993 0.000000 5.614478 3.800687 3.849634 4.326224 2.561550 3.123413 1.416543 3.074981 3.488825 2.435398 4.339838 3.964579 0.000000 4.504612 2.937849 3.396830 3.424888 2.595373 3.850385 3.021857 1.418287 4.156256 4.195203 2.438250 5.117820 3.116520 0.000000 2.594280 3.597406 1.482756 2.415824 2.638071 2.975609 3.905572 3.284108 4.086281 4.241804 3.343625 3.126894 5.151943 4.417578 0.000000 7.189761 6.674994 4.908586 6.262727 3.892801 2.459140 4.477826 4.397261 1.413468 5.376416 4.333696 2.813407 4.541202 5.555621 5.022253 0.000000 5.451606 3.938640 4.320145 4.431918 3.891511 4.446680 2.455555 5.032382 5.391129 1.410402 6.352816 4.446958 2.814233 5.140179 5.640764 6.202575 0.000000 5.462074 4.991113 4.377531 4.805198 3.876702 4.438382 5.079440 2.465614 4.265510 6.318404 1.410243 5.721417 5.313695 2.821590 4.502942 5.422121 7.491532 0.000000 6.378815 6.295881 4.299860 5.658282 3.884570 2.462146 4.301832 5.059395 2.818997 4.574006 5.280725 1.409179 4.919627 6.306171 4.272479 2.437866 5.405631 6.625435 0.000000 6.575404 4.635078 5.001595 5.321925 3.868984 4.320077 2.458503 4.459038 4.658139 2.817026 5.744541 4.895598 1.411528 4.305623 6.355752 5.495645 2.437774 6.666598 5.703190 0.000000 5.346164 3.997830 4.559032 4.466105 3.891333 5.016221 4.427581 2.459857 5.091018 5.596025 2.813322 6.345043 4.369089 1.412305 5.349922 6.438525 6.494700 2.438795 7.467930 5.473076 0.000000 7.344875 7.079153 5.135577 6.533255 4.407798 2.852768 4.884650 5.268064 2.452783 5.452175 5.293721 2.448791 5.173284 6.498345 5.105544 1.411861 6.221496 6.504697 1.414792 5.980248 7.516375 0.000000 6.513554 4.698788 5.199421 5.372868 4.398808 4.875995 2.848611 5.283647 5.500785 2.451005 6.624899 5.108693 2.449474 5.193646 6.569403 6.265091 1.413765 7.650147 5.928657 1.412759 6.449165 6.469921 0.000000 5.784297 4.919704 4.969731 5.071620 4.401685 5.262877 5.293886 2.853881 5.144227 6.525606 2.447880 6.607203 5.331072 2.452787 5.395781 6.388888 7.559150 1.414101 7.613809 6.555851 1.412282 7.527212 7.580142 0.000000 6.268092 5.390076 4.104455 5.216316 2.799961 2.180382 3.546981 2.619399 1.094060 4.831858 2.607885 3.433471 3.430416 3.595227 4.534258 2.169396 5.769647 3.555632 3.912862 4.660137 4.328378 3.436999 5.708912 4.319479 0.000000 3.548412 2.788261 2.533993 2.702704 2.813297 3.495439 2.179807 4.167387 4.805953 1.094984 5.290989 3.325413 3.432285 4.650380 3.696629 5.725633 2.168112 6.529198 4.554702 3.911941 6.022396 5.633541 3.437212 6.847764 5.327385 0.000000 4.816667 4.750874 3.172616 4.158167 2.769091 2.751914 4.251288 2.186864 2.738642 5.355675 1.095699 3.829826 4.812950 3.436770 2.955393 3.784052 6.645558 2.164378 4.631605 6.217747 3.908908 4.619086 7.021526 3.433076 2.547091 5.407456 0.000000 4.440434 4.497886 2.619470 3.789782 2.772765 2.180830 3.116948 4.242960 3.431366 2.997226 4.803246 1.095703 4.241383 5.360687 2.865947 3.908765 4.074322 6.208386 2.168693 5.062845 6.649385 3.437012 5.003198 7.018066 4.343915 2.613325 4.390094 0.000000 6.062617 4.302901 4.210717 4.778519 2.751746 3.182476 2.181754 2.770984 3.134734 3.432538 3.855795 4.286309 1.095384 2.765984 5.376428 4.222357 3.909314 4.673474 5.138823 2.168102 3.819963 5.121627 3.435391 4.662899 2.765377 4.345158 4.401251 4.774304 0.000000 4.550443 2.551341 3.583306 3.392536 2.802785 4.164942 2.652750 2.177576 4.624869 3.646372 3.432051 5.299249 2.637738 1.092292 4.843097 5.998187 4.392609 3.913549 6.531964 3.599914 2.170187 6.837815 4.380357 3.437313 4.183040 4.217747 4.346783 5.414463 2.567394 0.000000 2.525864 4.000729 2.126735 2.740035 3.473384 3.731569 4.500776 4.304732 4.940623 4.506454 4.442457 3.493176 5.845556 5.356213 1.101170 5.737700 5.837687 5.571405 4.545160 6.926336 6.325662 5.577908 6.931832 6.428049 5.509595 3.730664 4.025575 2.930234 6.215316 5.655721 0.000000 2.570703 3.788545 2.142637 2.643934 3.207125 3.727770 4.579785 3.350991 4.638320 5.052495 3.111796 4.116106 5.736418 4.361339 1.104844 5.642206 6.458014 4.002358 5.215150 7.008000 5.036574 5.893974 7.324414 4.895518 4.879730 4.557097 2.808121 3.956895 5.826913 4.936878 1.787490 0.000000 3.680467 4.403044 2.102352 3.341284 2.700713 2.443768 4.047266 3.387690 3.375714 4.529287 3.230380 2.518486 5.161044 4.711243 1.097234 4.125880 5.895722 4.474597 3.454062 6.396000 5.637994 4.163594 6.715987 5.551061 3.952143 4.120067 2.542232 2.573752 5.276097 5.228082 1.794418 1.804774 0.000000 8.133033 7.534389 5.865031 7.186161 4.762426 3.445663 5.321196 5.014463 2.172646 6.312268 4.803024 3.909026 5.165262 6.070132 5.961114 1.095719 7.063837 5.686079 3.434310 6.061586 6.787542 2.178286 6.963072 6.625563 2.486484 6.741563 4.296623 5.004284 4.665289 6.571782 6.730807 6.475644 5.049372 0.000000 5.761185 4.488365 4.936148 4.919396 4.766276 5.283074 3.443073 5.977464 6.315911 2.171060 7.276470 5.058648 3.909937 6.096175 6.168652 7.048323 1.095741 8.436940 5.951215 3.433676 7.443183 6.900078 2.179548 8.516702 6.776481 2.486733 7.519276 4.503966 5.005032 5.324303 6.181631 7.021145 6.489147 7.950091 0.000000 6.142941 5.955748 5.131508 5.631704 4.741720 5.080582 6.042687 3.453157 4.774150 7.266847 2.172188 6.281965 6.300504 3.917227 4.976041 5.749657 8.478067 1.095686 7.048054 7.666526 3.435229 6.821931 8.661726 2.181374 4.098617 7.414950 2.482507 6.820890 5.624812 5.009144 6.009796 4.364890 4.833798 5.901059 9.412455 0.000000 6.821798 6.928387 4.940546 6.228911 4.750450 3.449478 5.055568 6.025519 3.914530 5.060659 6.269082 2.170541 5.749585 7.260562 4.808003 3.434126 5.779550 7.627291 1.095617 6.393728 8.461001 2.181455 6.416034 8.629841 5.008371 4.898031 5.583744 2.488574 6.087168 7.423539 4.842546 5.802972 4.052518 4.345344 6.146332 8.027819 0.000000 7.570216 5.552478 5.972960 6.300324 4.731553 5.087005 3.445843 5.101744 5.166399 3.912763 6.309804 5.743444 2.172146 4.810441 7.301337 5.902209 3.434756 7.096592 6.418910 1.095812 5.800941 6.499478 2.180114 6.878959 5.023832 5.007698 6.832999 6.026818 2.486094 4.134685 7.933867 7.904276 7.281134 6.296258 4.345421 8.076299 7.140265 0.000000 5.951833 4.417834 5.403024 5.105106 4.763212 5.964010 5.048219 3.446108 6.050047 6.121396 3.908733 7.272532 4.841258 2.170868 6.292000 7.389664 6.859160 3.434586 8.418455 5.745433 1.095522 8.478051 6.700143 2.178444 5.263669 6.605096 5.004332 7.525122 4.332566 2.488560 7.214580 5.971239 6.656279 7.706570 7.776728 4.345701 9.401086 5.960050 0.000000 8.372986 8.163305 6.198998 7.600518 5.502775 3.948229 5.924477 6.333987 3.446565 6.426831 6.285380 3.442745 6.134591 7.554766 6.082070 2.181562 7.094267 7.436388 2.184075 6.832169 8.534958 1.095464 7.291003 8.490514 4.340999 6.600855 5.561470 4.342008 6.062163 7.898017 6.483060 6.859465 5.100328 2.515660 7.715650 7.667905 2.519288 7.271782 9.494186 0.000000 7.470283 5.642415 6.264831 6.373215 5.493999 5.916339 3.944193 6.350064 6.478871 3.444473 7.694170 6.067251 3.444074 6.175492 7.629442 7.142455 2.182941 8.684703 6.776764 2.182815 7.371621 7.291755 1.095600 8.548536 6.681331 4.341000 8.102199 5.938655 4.340509 5.306196 7.940864 8.397851 7.777326 7.786507 2.516220 9.703390 7.179730 2.518645 7.525738 8.031632 0.000000 6.646833 5.848196 6.015150 6.032701 5.496936 6.328463 6.361242 3.949545 6.124753 7.585032 3.441991 7.674690 6.325842 3.446356 6.363442 7.306711 8.583328 2.182788 8.644529 7.493706 2.181957 8.490125 8.550499 1.095667 5.244845 7.909244 4.336922 8.098397 5.608555 4.341854 7.376638 5.762010 6.525260 7.444301 9.538518 2.518189 9.667407 7.732948 2.515776 9.417393 9.484671 0.000000 C20H18N2O2 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 0 300.2261999999998 AuxInfo=1/0/N:15,22,23,24,16,19,17,20,18,21,9,12,10,13,11,14,6,7,8,5,3,4,1,2/E:(2,3,4)(5,6,7,8,9,10)(11,12,13,14,15,16)(17,18,19)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:42O1O1NNCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;s5;s5;s6;s7;s8;s6;s7;s8;s3;s9;s10;s11;s12;s13;s14;s16s19;s17s20;s18s21;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2776375 0.2415439 0.2047025 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= 16290 NPrTT= 83994 LenC2= 14799 LenP2D= 47587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.35D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 271 271 271 271 271 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1030.86768280747 -1030.60794119789 0.259741609579 -1031.12180363011 -0.513862432219 -1030.52745042201 0.594353208102 -1031.34557708513 -0.818126663123 -1031.33862325308 0.006953832046 -1031.32101553055 0.017607722536 -1031.40305107027 -0.082035539721 -1031.40499586540 -0.001944795129 -1031.40518564975 -0.000189784356 -1031.40524979749 -0.000064147735 -1031.40525337027 -0.000003572785 -1031.40527012301 -0.000016752737 -1031.40527070710 -0.000000584086 -1031.40526819525 0.000002511850 -1031.40527119487 -0.000002999622 -1031.40527134648 -0.000000151613 -1031.40527135791 -0.000000011427 -1031.40527135928 -0.000000001370 -1031.40527135947 -0.000000000191 -1031.40527135950 -0.000000000028 -1031.40527136 21 1.026288754997e+03 -6.501799231219e+03 2.393668371062e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 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= 38226 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741271877. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 5.00D+02 7.89D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 2.40D+02 4.57D+00. 126 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 9.65D-01 9.84D-02. 126 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 5.11D-04 1.41D-03. 95 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 1.01D-07 2.47D-05. 17 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 9.25D-12 2.01D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 2.96D-15 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 619 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.819 -4.737 239.822 -17.553 -1.100 212.600 418.421 -4.341 476.657 -46.392 -3.616 468.458 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5993.800S 2017-09-20T02:15:45.000+02:00 -18.78575 -18.78411 -14.21779 -14.08173 -9.99085 -9.93899 -9.93562 -9.92702 -9.92439 -9.91804 -9.91779 -9.91747 -9.91687 -9.91629 -9.91369 -9.91338 -9.91309 -9.91013 -9.90784 -9.90602 -9.90529 -9.90489 -9.90470 -9.90442 -1.11096 -0.94707 -0.89162 -0.80054 -0.78345 -0.77707 -0.73627 -0.69129 -0.68826 -0.68168 -0.67915 -0.67370 -0.66961 -0.63798 -0.57078 -0.55981 -0.55603 -0.54590 -0.54234 -0.53847 -0.50763 -0.48797 -0.48630 -0.47512 -0.46396 -0.45876 -0.44753 -0.42544 -0.42047 -0.41609 -0.40741 -0.40574 -0.40054 -0.39699 -0.38973 -0.38344 -0.38155 -0.37713 -0.37521 -0.37100 -0.36386 -0.33861 -0.32940 -0.32725 -0.32124 -0.31569 -0.31286 -0.30763 -0.30115 -0.29707 -0.26419 -0.25616 -0.24772 -0.23938 -0.23507 -0.23466 -0.22787 -0.22390 -0.22172 -0.20756 -0.09637 -0.06276 -0.05618 -0.04759 -0.04474 -0.02969 -0.02758 0.03223 0.06402 0.07351 0.07559 0.08074 0.08512 0.10044 0.10133 0.10792 0.11679 0.12025 0.12670 0.12800 0.12986 0.13300 0.13512 0.13743 0.14199 0.14719 0.15304 0.16583 0.16784 0.17499 0.17600 0.17988 0.18679 0.19701 0.20341 0.20972 0.22338 0.22603 0.22656 0.23383 0.23928 0.24295 0.24572 0.24903 0.25709 0.26153 0.26843 0.27294 0.27834 0.28120 0.29042 0.29723 0.29901 0.31448 0.31695 0.32875 0.33672 0.34028 0.34388 0.34828 0.35088 0.35416 0.35792 0.36163 0.36691 0.37424 0.37495 0.37647 0.38180 0.38621 0.39350 0.39935 0.40106 0.40873 0.41445 0.41894 0.42336 0.42362 0.42775 0.43675 0.44014 0.45633 0.45722 0.47200 0.48236 0.48286 0.48988 0.49206 0.50385 0.51508 0.52577 0.53618 0.54486 0.55414 0.56896 0.57540 0.58250 0.58296 0.58851 0.60141 0.60648 0.60934 0.61990 0.62253 0.62516 0.64517 0.64693 0.65511 0.66570 0.68222 0.69052 0.69220 0.70616 0.71585 0.71800 0.72970 0.73842 0.75957 0.78044 0.80776 0.82163 0.82812 0.86271 0.86754 0.87640 0.89997 0.91434 0.91664 0.92111 0.92656 0.93286 0.94279 0.96459 0.97353 0.99220 0.99791 1.01174 1.02511 1.03708 1.05072 1.06410 1.06993 1.08402 1.10010 1.11547 1.12808 1.14124 1.15511 1.16483 1.18045 1.18346 1.19185 1.22277 1.24951 1.26474 1.28212 1.29509 1.36449 1.38356 1.39807 1.41379 1.42968 1.52533 1.52978 1.54041 1.58917 1.65898 1.80855 22.27859 22.37939 22.40218 22.54008 22.54670 22.54775 22.55758 22.56647 22.57019 22.59109 22.63402 22.65099 22.68011 22.69120 22.69750 22.72264 22.75126 22.77131 22.78018 22.80215 31.24434 31.51701 41.48922 41.59001 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 O O N N C C 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 -0.214763 -0.189788 -0.118978 0.099847 0.116587 0.281140 0.406474 0.341689 -0.378549 -0.375782 -0.361156 -0.320469 -0.370354 -0.346432 -0.652139 -0.252058 -0.250168 -0.280621 -0.256836 -0.256492 -0.271012 -0.244781 -0.247328 -0.240249 0.266363 0.245363 0.250564 0.245394 0.243669 0.287426 0.265134 0.259120 0.252177 0.229243 0.225372 0.230331 0.230411 0.225559 0.232058 0.232945 0.228691 0.232401 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 23 24 O O N N C C C C C C C C C C C C C C C C C C C C -0.214763 -0.189788 -0.118978 0.099847 0.116587 0.281140 0.406474 0.341689 -0.112185 -0.130420 -0.110592 -0.075076 -0.126686 -0.059006 0.124292 -0.022815 -0.024796 -0.050290 -0.026426 -0.030933 -0.038954 -0.011836 -0.018637 -0.007848 0.00000 -8.66119523e-01 -1.58222363e+00 -7.58908974e-01 2.36819369e+02 -4.73685366e+00 2.39822188e+02 -1.75526534e+01 -1.09960721e+00 2.12600275e+02 -10.1548 -0.9038 0.0002 0.0004 0.0008 7.7032 34.9705 58.4277 60.5873 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.9391 58.4146 60.5825 66.7539 86.7187 92.2264 104.0759 119.4192 124.1585 162.9260 210.5506 224.0108 232.8196 248.2897 269.1998 275.5112 284.2545 313.2467 338.2941 350.7517 389.2689 403.5333 413.3882 420.5178 480.9869 505.4570 540.4516 560.9792 615.3740 616.3044 618.8541 624.7055 640.9300 655.4326 672.8188 696.3173 701.1977 713.2109 718.4210 752.3783 762.3832 778.0667 844.8954 852.2361 863.1374 865.6075 893.8280 896.2493 927.8990 933.0645 945.5544 947.3300 980.2343 988.9685 990.4559 991.3860 992.3901 993.8886 995.7816 1000.4486 1002.1054 1029.2089 1030.2045 1032.5638 1082.3782 1091.5376 1093.6029 1111.5774 1118.6626 1146.4191 1166.7033 1173.6927 1175.0596 1175.4692 1183.3821 1194.6196 1197.8467 1200.0300 1202.7371 1211.4225 1313.1355 1326.2187 1331.0265 1369.7316 1377.3331 1381.3293 1398.1791 1429.9684 1438.2687 1439.5342 1440.1756 1459.3725 1476.4774 1479.4993 1482.6116 1483.3323 1583.6010 1589.5879 1593.0644 1606.6959 1608.3969 1611.1592 3001.4174 3092.2858 3123.6286 3125.0534 3125.8172 3130.3258 3132.8821 3135.0639 3143.0305 3145.4682 3147.0248 3148.8864 3150.8056 3156.0860 3161.5872 3165.2614 3168.0151 3182.5754 4.0157 5.5406 5.4369 5.9227 4.9220 4.3914 4.6049 3.8900 4.2638 3.6759 1.8584 4.2173 3.4507 3.3890 5.3520 5.1057 4.6109 4.7235 5.4405 5.1653 3.6277 2.8366 2.9340 2.9294 3.5201 4.1690 3.5629 6.9672 6.4214 6.3725 6.3440 5.7387 6.2056 6.1714 12.1078 5.3709 1.9789 1.6304 1.7833 1.6929 2.2826 2.0170 4.2213 1.2640 1.2481 1.2733 3.8638 3.8423 2.5629 1.7474 1.6459 1.5932 1.3962 1.4695 4.7457 1.5977 4.1357 3.9262 1.3954 1.3231 1.3079 2.3782 2.3276 2.1773 1.6534 1.6182 1.6308 1.5705 2.9592 3.4582 3.6586 1.0840 1.1151 1.0707 2.9998 1.1338 1.1943 2.4713 1.1515 4.0618 1.4326 1.3354 1.3338 5.4653 8.0609 8.1243 8.7070 2.1690 2.0158 2.1318 1.3103 1.0529 2.1189 1.1679 1.8870 2.0634 5.7406 6.1717 6.2181 6.0051 5.9552 5.9871 1.0378 1.0984 1.0843 1.0848 1.0849 1.0873 1.0878 1.0884 1.0918 1.0932 1.0946 1.0986 1.0959 1.0950 1.0990 1.1014 1.1008 1.0955 0.0029 0.0111 0.0118 0.0155 0.0218 0.0220 0.0294 0.0327 0.0387 0.0575 0.0485 0.1247 0.1102 0.1231 0.2285 0.2283 0.2195 0.2731 0.3668 0.3744 0.3239 0.2721 0.2954 0.3052 0.4798 0.6276 0.6132 1.2918 1.4327 1.4261 1.4315 1.3195 1.5020 1.5620 3.2293 1.5343 0.5733 0.4886 0.5423 0.5646 0.7817 0.7194 1.7754 0.5409 0.5479 0.5621 1.8187 1.8184 1.3001 0.8963 0.8670 0.8424 0.7904 0.8468 2.7430 0.9252 2.3998 2.2851 0.8152 0.7802 0.7739 1.4842 1.4555 1.3677 1.1413 1.1359 1.1491 1.1434 2.1818 2.6779 2.9342 0.8798 0.9072 0.8717 2.4751 0.9534 1.0096 2.0968 0.9814 3.5121 1.4555 1.3839 1.3923 6.0414 9.0097 9.1334 10.0287 2.6132 2.4569 2.6029 1.6012 1.3212 2.7215 1.5062 2.4438 2.6749 8.4820 9.1881 9.2977 9.1335 9.0769 9.1568 5.5082 6.1882 6.2336 6.2421 6.2453 6.2776 6.2906 6.3029 6.3549 6.3729 6.3872 6.4182 6.4101 6.4262 6.4720 6.5015 6.5096 6.5373 1.2494 0.3214 0.5108 0.8267 0.0826 0.4116 0.2965 2.8990 1.2598 0.4936 1.3033 1.1483 3.5601 0.5643 0.4289 0.3623 0.4514 0.1145 1.5289 10.3944 2.8049 0.1639 0.1968 0.0610 2.7754 8.5568 0.7419 10.1501 0.0758 0.9996 0.4508 29.3455 9.7836 7.6346 12.3921 1.2069 25.0482 135.8335 12.6675 54.0574 30.5611 19.1972 16.0838 0.4117 0.8204 0.5509 28.1191 10.5195 64.0423 10.4697 8.5556 11.8575 0.5882 0.4975 0.7895 1.6661 2.2047 0.2704 0.1294 0.2330 0.2162 3.4619 7.3642 11.3020 4.5054 9.9141 8.2573 38.1531 11.1071 54.5092 155.8223 0.2671 11.0390 0.2961 1.4290 1.8701 3.4177 10.1251 1.3557 26.8081 0.5161 3.3676 0.2620 5.7497 0.7532 4.0064 189.6362 5.2473 25.0985 4.0248 11.4757 13.4333 25.0962 10.8164 14.8347 26.8912 0.1532 0.9825 0.7703 8.0435 5.2759 1.5266 18.8774 13.5761 2.7251 1.6259 2.4703 1.1401 2.4388 6.1069 27.7198 19.2797 30.3845 4.5160 30.6139 22.5324 27.2907 20.5157 16.9572 2.5701 8 8 7 7 6 6 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 0.05 -0.06 0.00 0.11 -0.08 -0.02 -0.02 0.00 0.01 0.05 -0.05 0.00 -0.01 0.01 0.01 0.00 0.00 -0.01 -0.01 0.01 0.02 -0.01 0.02 0.01 0.09 -0.08 0.05 0.09 0.08 0.02 0.05 0.06 0.10 -0.08 0.06 -0.10 -0.11 -0.05 0.02 -0.07 -0.01 -0.09 -0.14 0.02 0.06 0.10 -0.09 0.03 0.09 0.09 0.03 0.05 0.07 0.10 -0.06 0.05 -0.12 -0.11 -0.05 0.03 -0.07 0.00 -0.11 0.03 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