Gaussian 09 GINC-KIMIK2035 CBGUSER 000125949 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 298.2301999999998 0 1 AuxInfo=1/0/N:17,24,23,20,22,21,18,19,16,13,10,14,15,8,6,12,11,9,7,5,4,3,1,2/E:(12,13)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:45OONCC3C3C3C3C3CC3C3C3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s5;s3s8;s7;s9s11;s7;s1s4;s2s4;s8s13;s4;s6;s9;s18s19;s11;s12;s21;s22s23;s10;s10;s3;s14;s14;s15;s15;s13;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18760.inp" -scrdir="/scratch/" chk=000125949.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 000125949 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 16 16 14 12 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 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 24 14 44 15 45 4 10 27 14 15 17 6 7 9 8 18 11 13 10 16 12 19 25 26 12 21 22 16 32 28 29 30 31 33 34 35 36 20 37 20 38 39 23 40 24 41 24 42 43 1.4229 0.972 1.4225 0.9719 1.4625 1.4629 1.0203 1.5419 1.5409 1.5364 1.3931 1.3877 1.3881 1.4086 1.4085 1.4565 1.3823 1.4942 1.4119 1.4562 1.3822 1.0928 1.0946 1.4248 1.3818 1.3818 1.4064 1.085 1.0942 1.0963 1.0961 1.0929 1.0884 1.0964 1.0958 1.0966 1.4117 1.0862 1.4062 1.0849 1.0875 1.3978 1.0842 1.3978 1.0843 1.4086 1.0871 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 14 15 4 4 10 3 3 3 14 14 15 6 6 7 5 5 8 5 5 11 6 6 10 5 5 12 3 3 3 8 8 25 7 7 12 9 9 11 7 7 16 1 1 1 4 4 28 2 2 2 4 4 30 8 8 13 4 4 4 34 34 35 6 6 20 9 9 20 18 18 19 11 11 23 12 12 24 21 21 24 22 22 23 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 44 45 10 27 27 14 15 17 15 17 17 7 9 9 8 18 18 11 13 13 10 16 16 12 19 19 8 25 26 25 26 26 12 21 21 11 22 22 16 32 32 4 28 29 28 29 29 4 30 31 30 31 31 13 33 33 34 35 36 35 36 36 20 37 37 20 38 38 19 39 39 23 40 40 24 41 41 24 42 42 23 43 43 107.551 107.7996 112.6055 109.683 109.4251 108.416 108.4176 107.832 112.5409 110.5179 108.9839 124.8318 124.8327 110.3355 115.8347 115.8265 128.3388 107.7927 119.1469 133.0603 121.0765 120.2394 118.684 107.7868 119.1386 133.0746 112.2809 113.2004 111.913 108.263 105.5728 105.0724 107.0336 131.8052 121.1611 107.0514 131.7805 121.1681 118.3882 121.5133 120.0984 111.6927 109.608 105.8212 114.4908 109.4292 105.2477 110.918 107.3835 105.7712 111.3048 113.4616 107.6603 121.5589 120.0665 118.3743 111.6128 111.3863 111.499 107.201 107.2844 107.6221 120.2445 121.5168 118.2369 118.3835 121.517 120.0995 121.5741 119.1663 119.2595 117.6795 121.8062 120.5143 117.6786 121.8046 120.5168 121.1569 119.5444 119.2986 121.1557 119.539 119.3053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 44 44 44 45 45 45 10 10 10 27 27 27 4 4 4 27 27 27 3 3 3 15 15 15 17 17 17 3 3 3 14 14 14 17 17 17 3 3 3 14 14 14 15 15 15 7 7 9 9 6 6 9 9 6 6 7 7 5 5 18 18 5 5 8 8 5 5 13 13 5 5 11 11 6 6 6 16 16 16 6 6 10 10 5 5 19 19 5 5 12 12 7 7 21 21 7 7 12 12 9 9 11 11 7 7 32 32 6 6 37 37 9 9 38 38 11 11 40 40 12 12 41 41 21 21 42 42 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 14 14 14 15 15 15 4 4 4 4 4 4 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 18 18 18 18 11 11 11 11 13 13 13 13 10 10 10 10 10 10 16 16 16 16 12 12 12 12 19 19 19 19 12 12 12 12 21 21 21 21 22 22 22 22 16 16 16 16 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 24 4 28 29 4 30 31 14 15 17 14 15 17 8 25 26 8 25 26 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 34 35 36 34 35 36 34 35 36 8 18 8 18 11 13 11 13 12 19 12 19 10 16 10 16 20 37 20 37 12 21 12 21 16 32 16 32 3 25 26 3 25 26 13 33 13 33 11 22 11 22 20 38 20 38 9 22 9 22 23 40 23 40 24 41 24 41 8 33 8 33 19 39 19 39 18 39 18 39 24 42 24 42 23 43 23 43 22 43 22 43 -57.9402 70.0351 -176.9405 -69.3363 168.8444 54.089 57.7803 -64.6805 177.4613 179.8906 57.4298 -60.4284 -178.567 58.4711 -60.0422 59.1771 -63.7847 177.7019 57.2257 -68.0899 174.0623 177.1419 51.8263 -66.0214 -60.7584 173.926 56.0782 -177.029 -57.5327 64.0837 63.0557 -177.448 -55.8316 -59.9075 59.5888 -178.7948 -56.7105 -176.4967 63.2587 61.6306 -58.1556 -178.4002 -174.2033 66.0105 -54.2341 0.0027 -179.9963 179.9875 -0.0115 179.9748 0.0139 -0.0118 -179.9728 -179.969 0.0213 0.0177 -179.992 -179.9739 -0.0141 0.0251 179.9849 -0.0067 -179.5082 179.9944 0.4929 0.0011 -179.9741 179.9544 -0.0208 -0.0184 -179.9683 -179.9675 0.0826 -90.0435 35.656 147.7568 89.9961 -144.3044 -32.2036 0.0094 179.8114 179.9702 -0.2278 -0.0166 179.969 179.995 -0.0195 -0.012 179.9652 179.9754 -0.0474 0.0093 -179.978 179.9877 0.0003 179.962 -0.0178 -0.0102 -179.99 -179.9775 0.0155 0.0063 179.9993 0.0074 -179.7979 179.958 0.1527 0.0151 -179.8864 179.5328 -0.3687 -0.0054 179.896 -179.9829 -0.0815 0.0135 -179.9883 179.9936 -0.0083 -0.003 179.9956 -179.996 0.0026 -0.0071 179.9942 179.9947 -0.0039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 270 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 14547 LenP2D= 45821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.27D-05 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00095 0.00274 0.00406 0.00699 0.00944 0.01223 0.01523 0.01653 0.01676 0.01744 0.01878 0.01899 0.01965 0.01972 0.01982 0.01989 0.02014 0.02031 0.02054 0.02069 0.02083 0.02105 0.02126 0.02154 0.02174 0.02220 0.02227 0.02231 0.02250 0.02303 0.03244 0.04441 0.05198 0.05299 0.05480 0.05579 0.05610 0.05862 0.06046 0.06468 0.06799 0.07325 0.09370 0.10266 0.11428 0.12840 0.12939 0.13447 0.13762 0.14384 0.15593 0.15720 0.15884 0.15917 0.15947 0.15999 0.16000 0.16000 0.16001 0.16008 0.16036 0.16123 0.16426 0.17578 0.20046 0.21209 0.21998 0.22015 0.22356 0.22596 0.22702 0.23447 0.23543 0.24426 0.24565 0.24695 0.24897 0.24971 0.25151 0.26275 0.28435 0.30538 0.31135 0.33299 0.33556 0.34018 0.34087 0.34103 0.34183 0.34352 0.34400 0.34790 0.34891 0.34978 0.35037 0.35084 0.35129 0.35145 0.35216 0.35382 0.35405 0.35444 0.35486 0.35534 0.36122 0.37533 0.38748 0.40955 0.41163 0.41401 0.42525 0.42665 0.42828 0.42917 0.43383 0.43929 0.44324 0.45301 0.45455 0.45769 0.46249 0.47717 0.47893 0.47960 0.48749 0.50031 0.53303 0.61056 RFO could not converge Lambda in 999 iterations. 1 2 0.00004397 0.00000000 0.00000000 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 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2.75162 1.91774 2.78416 1.87105 2.82713 2.81978 1.94024 2.97035 2.93724 2.91771 2.68013 2.70643 2.70948 2.73473 2.72224 2.80230 2.64309 2.87463 2.66183 2.80341 2.64259 2.10062 2.08773 2.72899 2.65890 2.65845 2.71177 2.06985 2.10923 2.08761 2.08636 2.09748 2.07328 2.08672 2.08461 2.09293 2.65452 2.07133 2.71557 2.07020 2.07118 2.68029 2.07029 2.68041 2.07038 2.67706 2.07037 2.07038 1.78850 1.90643 2.08964 1.98003 1.97094 1.84461 1.97197 1.87794 1.93032 1.91627 1.92047 2.17268 2.17151 1.93900 2.03552 2.02263 2.22503 1.85770 2.06148 2.36400 2.11373 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1.87105 2.82710 2.81978 1.94025 2.97036 2.93726 2.91773 2.68013 2.70644 2.70948 2.73473 2.72224 2.80230 2.64309 2.87464 2.66183 2.80341 2.64259 2.10063 2.08773 2.72899 2.65890 2.65845 2.71177 2.06985 2.10923 2.08761 2.08636 2.09749 2.07329 2.08672 2.08461 2.09293 2.65452 2.07134 2.71557 2.07020 2.07118 2.68030 2.07029 2.68042 2.07039 2.67705 2.07037 2.07038 1.78853 1.90643 2.08964 1.98003 1.97095 1.84461 1.97197 1.87793 1.93032 1.91627 1.92048 2.17267 2.17151 1.93900 2.03552 2.02262 2.22503 1.85770 2.06148 2.36400 2.11372 2.07338 2.09567 1.85639 2.06749 2.35931 1.92400 1.97053 1.87521 1.91859 1.90901 1.86436 1.88579 2.29691 2.10049 1.88590 2.29624 2.10105 2.07076 2.12946 2.08297 1.90796 1.92712 1.88747 1.92278 1.92364 1.89457 1.96350 1.82076 1.92402 1.92122 1.93157 1.89894 2.15255 2.06337 2.06726 1.92874 1.91343 1.93959 1.90230 1.89773 1.88105 2.09806 2.10364 2.08146 2.06819 2.12927 2.08573 2.13849 2.07710 2.06759 2.07510 2.11212 2.09597 2.07519 2.11209 2.09591 2.10755 2.08919 2.08645 2.10700 2.08954 2.08665 -0.36600 1.75199 -2.46065 -1.26411 2.93704 0.90100 1.26993 -0.84315 -2.96660 -2.61436 1.55575 -0.56771 -2.90833 1.22159 -0.82945 0.97241 -1.18086 3.05128 0.66520 -1.45541 2.73750 2.80510 0.68449 -1.40579 -1.35545 2.80713 0.71685 3.07493 -1.18578 0.91401 1.01120 3.03368 -1.14973 -1.10896 0.91352 3.01330 -1.17168 3.01438 0.93680 0.82777 -1.26936 2.93625 2.95629 0.85916 -1.21842 0.00236 3.13985 -3.14074 -0.00325 3.13835 -0.00359 -0.00191 3.13934 -3.13883 0.00348 0.00143 -3.13945 3.11223 0.00167 -0.02471 -3.13527 0.00097 3.13540 3.13794 -0.01081 0.00163 -3.14027 -3.13953 0.00175 0.00070 -3.14063 -3.14137 0.00049 -1.54467 0.63854 2.68035 1.56550 -2.53448 -0.49267 -0.00457 3.13246 -3.11546 0.02157 -0.00035 -3.14139 3.14034 -0.00070 -0.00130 3.14125 3.14127 0.00064 -0.00079 3.14032 3.14107 -0.00100 -3.14074 0.00047 0.00051 -3.14147 -3.14139 0.00008 0.00081 -3.14091 0.00335 -3.13367 -3.13851 0.00766 0.00099 3.13966 -3.13353 0.00514 -0.00082 -3.13950 3.13984 0.00115 0.00014 3.14138 -3.14107 0.00017 -0.00016 3.14137 3.14155 -0.00010 -0.00032 3.14133 -3.14156 0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000010 0.000272 0.000044 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.003029e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 24 14 44 15 45 4 10 27 14 15 17 6 7 9 8 18 11 13 10 16 12 19 25 26 12 21 22 16 32 28 29 30 31 33 34 35 36 20 37 20 38 39 23 40 24 41 24 42 43 1.4561 1.0148 1.4733 0.9901 1.4961 1.4922 1.0267 1.5718 1.5543 1.544 1.4183 1.4322 1.4338 1.4472 1.4405 1.4829 1.3987 1.5212 1.4086 1.4835 1.3984 1.1116 1.1048 1.4441 1.407 1.4068 1.435 1.0953 1.1162 1.1047 1.1041 1.1099 1.0971 1.1042 1.1031 1.1075 1.4047 1.0961 1.437 1.0955 1.096 1.4183 1.0956 1.4184 1.0956 1.4166 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 14 15 4 4 10 3 3 3 14 14 15 6 6 7 5 5 8 5 5 11 6 6 10 5 5 12 3 3 3 8 8 25 7 7 12 9 9 11 7 7 16 1 1 1 4 4 28 2 2 2 4 4 30 8 8 13 4 4 4 34 34 35 6 6 20 9 9 20 18 18 19 11 11 23 12 12 24 21 21 24 22 22 23 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 44 45 10 27 27 14 15 17 15 17 17 7 9 9 8 18 18 11 13 13 10 16 16 12 19 19 8 25 26 25 26 26 12 21 21 11 22 22 16 32 32 4 28 29 28 29 29 4 30 31 30 31 31 13 33 33 34 35 36 35 36 36 20 37 37 20 38 38 19 39 39 23 40 40 24 41 41 24 42 42 23 43 43 102.4736 109.2305 119.7277 113.4476 112.9268 105.6886 112.9855 107.5978 110.5991 109.7941 110.0347 124.4852 124.4184 111.0963 116.6267 115.888 127.4848 106.4385 118.1141 135.4473 121.1079 118.7958 120.0724 106.3635 118.4583 135.1782 110.2365 112.9021 107.4422 109.9277 109.3782 106.8201 108.0476 131.6031 120.3493 108.0539 131.5646 120.3815 118.6458 122.0092 119.345 109.3167 110.4155 108.1446 110.1678 110.2172 108.5504 112.4981 104.323 110.2384 110.0784 110.6714 108.8014 123.3317 118.2228 118.4449 110.509 109.6309 111.1304 108.9938 108.7314 107.7769 120.2101 120.5296 119.2591 118.4985 121.9981 119.5034 122.5265 119.0094 118.4639 118.894 121.0155 120.0905 118.8993 121.0138 120.0869 120.7538 119.7017 119.5445 120.7221 119.7218 119.5561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 44 44 44 45 45 45 10 10 10 27 27 27 4 4 4 27 27 27 3 3 3 15 15 15 17 17 17 3 3 3 14 14 14 17 17 17 3 3 3 14 14 14 15 15 15 7 7 9 9 6 6 9 9 6 6 7 7 5 5 18 18 5 5 8 8 5 5 13 13 5 5 11 11 6 6 6 16 16 16 6 6 10 10 5 5 19 19 5 5 12 12 7 7 21 21 7 7 12 12 9 9 11 11 7 7 32 32 6 6 37 37 9 9 38 38 11 11 40 40 12 12 41 41 21 21 42 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 14 14 14 15 15 15 4 4 4 4 4 4 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 18 18 18 18 11 11 11 11 13 13 13 13 10 10 10 10 10 10 16 16 16 16 12 12 12 12 19 19 19 19 12 12 12 12 21 21 21 21 22 22 22 22 16 16 16 16 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 4 28 29 4 30 31 14 15 17 14 15 17 8 25 26 8 25 26 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 34 35 36 34 35 36 34 35 36 8 18 8 18 11 13 11 13 12 19 12 19 10 16 10 16 20 37 20 37 12 21 12 21 16 32 16 32 3 25 26 3 25 26 13 33 13 33 11 22 11 22 20 38 20 38 9 22 9 22 23 40 23 40 24 41 24 41 8 33 8 33 19 39 19 39 18 39 18 39 24 42 24 42 23 43 23 43 22 43 22 -20.9696 100.3821 -140.9847 -72.4277 168.2806 51.6234 72.7623 -48.3086 -169.9731 -149.7916 89.1375 -32.527 -166.6338 69.9935 -47.5229 55.7161 -67.6566 174.827 38.1127 -83.3889 156.8467 160.7202 39.2186 -80.5458 -77.6624 160.836 41.0716 176.1805 -67.9398 52.3694 57.9368 173.8165 -65.8743 -63.5386 52.3411 172.6503 -67.1328 172.7109 53.6741 47.4276 -72.7287 168.2345 169.3822 49.226 -69.8109 0.1351 179.8998 -179.9511 -0.1865 179.8142 -0.2056 -0.1095 179.8707 -179.8418 0.1994 0.082 -179.8768 178.3177 0.0961 -1.4155 -179.637 0.0558 179.6458 179.7906 -0.6194 0.0937 -179.9245 -179.8814 0.1004 0.0399 -179.9446 -179.9872 0.0284 -88.5026 36.585 153.5726 89.6965 -145.216 -28.2284 -0.2621 179.4768 -178.5026 1.2364 -0.0203 -179.9886 179.9283 -0.0401 -0.0744 179.9804 179.9817 0.0365 -0.0454 179.9272 179.9704 -0.0571 -179.951 0.027 0.029 -179.993 -179.9884 0.0042 0.0464 -179.9609 0.1923 -179.5462 -179.8229 0.4387 0.0566 179.8891 -179.5386 0.2939 -0.0471 -179.8805 179.8995 0.0661 0.008 179.9879 -179.9702 0.0097 -0.0095 179.9872 179.9978 -0.0056 -0.0182 179.9851 -179.9982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:17,24,23,20,22,21,18,19,16,13,10,14,15,8,6,12,11,9,7,5,4,3,1,2/E:(12,13)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:45OONCC3C3C3C3C3CC3C3C3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s5;s3s8;s7;s9s11;s7;s1s4;s2s4;s8s13;s4;s6;s9;s18s19;s11;s12;s21;s22s23;s10;s10;s3;s14;s14;s15;s15;s13;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.324106 0.000000 2.843853 3.698301 0.000000 2.454385 2.441880 1.462496 0.000000 6.688910 7.610056 4.509264 5.894251 0.000000 5.674826 6.228618 3.316066 4.621355 1.393123 0.000000 6.758624 8.414214 5.035846 6.456839 1.387746 2.464774 0.000000 4.387471 5.663490 2.455672 3.766081 2.373843 1.408573 2.802540 0.000000 8.008580 8.534984 5.656554 7.006438 1.388082 2.465082 2.278477 3.692326 0.000000 3.351485 4.244184 1.462878 2.433855 3.766520 2.527787 4.295771 1.494242 4.985519 0.000000 8.183356 9.776988 6.421409 7.858424 2.298401 3.648568 1.456535 4.228826 2.316779 5.722174 0.000000 8.860392 9.841992 6.736620 8.147297 2.298331 3.648473 2.316762 4.636250 1.456228 6.061660 1.424801 0.000000 5.752892 8.018663 4.540299 5.896431 2.388522 2.857397 1.382263 2.459638 3.572500 3.808601 2.604112 3.683306 0.000000 1.422870 3.007888 2.437468 1.541929 6.559996 5.355838 6.898205 4.220125 7.802238 2.857805 8.349532 8.832966 6.085330 0.000000 3.820927 1.422480 2.436607 1.540852 6.192059 4.814585 7.010781 4.289116 7.130850 2.929265 8.361927 8.424942 6.675541 2.563849 0.000000 4.444360 6.688625 3.286420 4.566357 2.726931 2.445544 2.395207 1.411901 4.105409 2.500294 3.817200 4.639126 1.406368 4.689710 5.385219 0.000000 2.958526 2.904348 2.423928 1.536359 6.812959 5.636230 7.338044 4.875686 7.856335 3.759751 8.675552 8.954691 6.790868 2.529542 2.504955 5.559876 0.000000 6.307859 5.860936 3.662478 4.734479 2.373704 1.408535 3.691881 2.535640 2.802541 3.058613 4.636136 4.228479 4.257355 5.709358 4.503744 3.789964 5.703775 0.000000 8.465948 8.280679 5.872056 7.087131 2.388697 2.857571 3.572364 4.257587 1.382247 5.280452 3.683336 2.603955 4.762673 8.050098 6.935791 5.021388 7.909949 2.459565 0.000000 7.698469 7.007993 5.000346 6.056930 2.726739 2.445427 4.104882 3.789861 2.395029 4.466936 4.638888 3.816788 5.021036 7.102194 5.712135 4.878536 6.911074 1.411732 1.406244 0.000000 9.031260 10.996322 7.538124 8.974440 3.657627 4.970137 2.591124 5.377006 3.635525 6.862675 1.381758 2.444737 3.321441 9.352472 9.591818 4.696984 9.745615 6.012307 4.962542 5.998716 0.000000 10.231555 11.111868 8.070532 9.476523 3.657543 4.969982 3.635654 6.012419 2.590620 7.423730 2.444846 1.381788 4.962671 10.203546 9.701642 5.999041 10.239009 5.376492 3.320955 4.696345 2.854932 0.000000 10.382792 12.148873 8.749936 10.197852 4.617761 5.998367 3.796217 6.594919 4.197312 8.089140 2.378590 2.768416 4.687972 10.659252 10.731813 6.037572 10.939486 6.860002 5.355490 6.581540 1.397850 2.444373 0.000000 10.918294 12.200606 8.981140 10.419508 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5.873004 1.094220 2.820225 4.474516 3.511812 5.533893 7.865074 6.932075 9.141892 9.998660 10.449042 10.829266 2.864520 2.019661 3.744683 0.000000 2.019121 2.742126 3.384997 2.168840 7.619745 6.381025 7.991499 5.293351 8.835053 3.889047 9.442261 9.900904 7.177318 1.096251 2.852121 5.782091 2.730812 6.619158 9.009786 7.988497 10.448376 11.266950 11.754901 12.122175 4.128397 3.537595 4.176236 1.740696 0.000000 4.635635 2.038770 2.685606 2.191568 6.001622 4.656164 6.959679 4.423624 6.781096 3.298430 8.222490 8.128420 6.816926 3.518331 1.096113 5.642944 2.756740 4.103050 6.429133 5.155615 9.502445 9.338831 10.556650 10.484337 2.914624 4.007719 2.417661 3.835331 3.852781 0.000000 4.146802 2.015694 2.767410 2.215770 5.892954 4.504132 6.740203 4.020022 6.820435 2.674090 8.084819 8.126533 6.441099 2.831848 1.092920 5.164220 3.486768 4.167661 6.614899 5.384508 9.328588 9.400897 10.458282 10.490159 2.017982 3.018336 3.037420 2.649561 3.220411 1.767143 0.000000 6.122659 8.833748 5.330724 6.629965 3.385101 3.942250 2.157706 3.438065 4.436115 4.664680 2.947152 4.252036 1.084995 6.652562 7.535594 2.164607 7.459270 5.342069 5.707887 6.070433 3.201576 5.391992 4.596341 5.514829 5.438383 4.614484 5.616053 6.446995 7.721907 7.747057 7.324903 0.000000 3.739304 6.615316 3.346796 4.420194 3.815327 3.430959 3.374256 2.172098 5.192383 2.699743 4.731161 5.667605 2.148829 4.222049 5.434183 1.088435 5.380770 4.695674 6.096868 5.876177 5.441013 7.008324 6.822919 7.495249 3.639290 2.359013 3.970247 4.016783 5.277349 5.867992 5.264441 2.467809 0.000000 2.669842 3.938704 2.668774 2.191682 6.880674 5.840514 7.218267 4.966503 7.981721 4.039862 8.532537 8.947512 6.554122 2.807004 3.475340 5.393251 1.096428 6.130010 8.197744 7.343190 9.494405 10.231220 10.714830 11.044340 4.667219 4.286487 2.953132 3.847678 3.101127 3.746489 4.360984 7.098591 5.099879 0.000000 3.308825 2.638640 3.390869 2.188407 7.842411 6.622187 8.379165 5.835832 8.885254 4.600403 9.736008 10.012479 7.791245 2.775663 2.809839 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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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13228 0.85952 0.94417 0.89373 1.07232 1.08897 1.30603 0.26921 0.35643 0.49147 1.13228 0.85953 0.94351 0.89353 1.01941 1.23825 1.21058 0.27032 0.45035 0.40132 1.15938 0.83084 0.83470 0.79821 0.91931 1.15780 0.97276 0.10578 0.38451 0.15204 1.17437 0.81395 0.73749 0.45037 0.79588 0.87805 0.89315 -0.01328 0.02358 -0.02194 1.17414 0.81349 0.75034 0.41250 0.94888 0.94230 0.80791 0.04276 0.39292 0.22445 1.17423 0.81366 0.75534 0.40336 0.94326 0.93597 0.78784 -0.23516 -0.15210 0.19940 1.17425 0.81362 0.75818 0.37596 0.92381 0.94737 0.78507 -0.16244 -0.12415 0.19486 1.17432 0.81374 0.75369 0.39020 0.91233 0.92434 0.76853 -0.21802 -0.17869 0.20485 1.17426 0.81361 0.75835 0.37682 0.92354 0.95010 0.77917 -0.16382 -0.09127 0.19852 1.17416 0.81402 0.72013 0.74075 0.88501 0.96209 0.84870 0.10814 0.28970 0.10413 1.17428 0.81367 0.75425 0.40465 0.91952 0.93182 0.78894 -0.10517 -0.13919 0.21324 1.17428 0.81368 0.75410 0.40451 0.93416 0.91588 0.79165 -0.09129 -0.15882 0.21355 1.17432 0.81393 0.75114 0.55441 0.92698 0.95762 0.75451 0.12630 0.17740 0.23129 1.17432 0.81417 0.73980 0.62116 0.95583 0.75978 0.90696 0.24923 0.07067 0.14426 1.17435 0.81411 0.74185 0.62494 0.73096 0.92120 0.96380 0.06795 0.14516 0.24670 1.17437 0.81395 0.75278 0.54191 0.92594 0.92971 0.76661 0.16819 0.12685 0.25025 1.17420 0.81423 0.72498 0.69497 0.92739 0.93690 0.86342 0.22174 0.21309 0.14591 1.17434 0.81396 0.75022 0.56774 0.93930 0.92215 0.76584 0.19691 0.05370 0.25731 1.17433 0.81396 0.75186 0.55527 0.93227 0.94965 0.75720 0.18947 0.08272 0.23366 1.17439 0.81406 0.75473 0.51436 0.91361 0.94356 0.75731 -0.03549 0.16845 0.24319 1.17431 0.81398 0.75052 0.54558 0.92727 0.95357 0.76808 0.06823 0.20972 0.23569 1.17431 0.81397 0.75055 0.54647 0.93040 0.95085 0.76733 0.03878 0.24423 0.23442 1.17438 0.81410 0.75544 0.51352 0.92935 0.92688 0.76215 0.07303 0.05922 0.24107 1.17438 0.81410 0.75528 0.51225 0.93921 0.91596 0.76391 0.15024 -0.02004 0.24480 0.52564 0.26096 0.52382 0.23383 0.50926 0.23211 0.52452 0.26217 0.52088 0.26030 0.52022 0.25926 0.52661 0.26354 0.52097 0.22321 0.51999 0.25081 0.50918 0.23910 0.51128 0.25902 0.51451 0.28554 0.52182 0.23883 0.52088 0.22152 0.51955 0.25028 0.52160 0.21657 0.52167 0.21712 0.52005 0.24715 0.51999 0.24727 0.49246 0.15323 0.49988 0.16205 -1.9525 1.1838 1.5903 2.7825 -146.6647 -135.9684 -144.5099 2.8000 11.6135 -3.0472 -4.2837 6.4126 -2.1289 2.8000 11.6135 -3.0472 -246.2182 16.0781 3.5591 -117.5513 0.0892 46.0811 14.0398 2.1890 0.2770 -2.1181 -11843.8546 -1915.6587 -452.0389 -130.1307 462.2066 72.2093 -10.7742 2.1837 4.0326 -2586.5173 -2057.8250 -441.8543 -15.5014 8.2754 6.1541 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:17,24,23,20,22,21,18,19,16,13,10,14,15,8,6,12,11,9,7,5,4,3,1,2/E:(12,13)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:45OONCC3C3C3C3C3CC3C3C3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s5;s3s8;s7;s9s11;s7;s1s4;s2s4;s8s13;s4;s6;s9;s18s19;s11;s12;s21;s22s23;s10;s10;s3;s14;s14;s15;s15;s13;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.424514 0.000000 2.624940 3.846190 0.000000 2.470847 2.517760 1.496051 0.000000 6.183406 8.123387 4.547017 6.032734 0.000000 5.301787 6.754508 3.340801 4.783954 1.418261 0.000000 6.148577 8.778440 5.092754 6.555443 1.432183 2.522445 0.000000 4.019616 5.931409 2.472012 3.866750 2.438326 1.447155 2.879959 0.000000 7.528009 9.198763 5.719200 7.188636 1.433793 2.523096 2.363290 3.796249 0.000000 3.311893 4.436850 1.492164 2.584313 3.851549 2.585147 4.400097 1.521189 5.102887 0.000000 7.546933 10.207210 6.490330 7.969304 2.334992 3.709869 1.482911 4.325752 2.369414 5.844964 0.000000 8.275531 10.431104 6.801746 8.296309 2.335600 3.710262 2.368841 4.738303 1.483499 6.184404 1.444118 0.000000 5.120001 8.171282 4.580480 5.932075 2.428023 2.895010 1.398665 2.502942 3.661970 3.883791 2.666705 3.756354 0.000000 1.456094 3.004350 2.445531 1.571842 6.657880 5.539043 6.878659 4.319947 7.960287 3.144513 8.331636 8.900857 5.967379 0.000000 3.813295 1.473313 2.543651 1.554320 6.666426 5.288775 7.376140 4.532345 7.727725 3.056537 8.787581 8.970475 6.860530 2.570162 0.000000 3.924919 6.764384 3.309514 4.592892 2.761488 2.458079 2.437187 1.408582 4.188041 2.538804 3.894769 4.717864 1.435006 4.612922 5.479617 0.000000 3.127821 3.033831 2.453319 1.543987 6.767330 5.613694 7.319705 4.903672 7.795410 3.860817 8.637349 8.888011 6.798965 2.549173 2.538530 5.599677 0.000000 6.076029 6.610363 3.689597 4.962298 2.422953 1.440547 3.781779 2.589734 2.859892 3.113952 4.720716 4.306390 4.327709 6.032283 5.151858 3.829652 5.662949 0.000000 8.062470 9.077341 5.911971 7.289616 2.433545 2.902415 3.663880 4.343128 1.398400 5.371567 3.755966 2.664436 4.849654 8.284740 7.620238 5.088921 7.815084 2.491786 0.000000 7.396644 7.846765 5.010356 6.266780 2.767284 2.466734 4.191782 3.840475 2.436839 4.515788 4.719505 3.894371 5.089439 7.398570 6.415323 4.915324 6.811346 1.404711 1.437020 0.000000 8.371693 11.378817 7.639630 9.087876 3.721610 5.060178 2.636188 5.503630 3.704872 7.018117 1.407029 2.473568 3.414564 9.295292 9.992533 4.812147 9.737237 6.123527 5.053430 6.102564 0.000000 9.641369 11.774337 8.159018 9.650601 3.722028 5.060333 3.704246 6.140646 2.636115 7.573123 2.473763 1.406793 5.054653 10.288849 10.309473 6.101165 10.174302 5.483472 3.409399 4.809243 2.866541 0.000000 9.727493 12.623091 8.869236 10.339965 4.707274 6.113165 3.872115 6.746335 4.282844 8.267142 2.433107 2.822035 4.803484 10.634891 11.210556 6.173616 10.924707 6.994014 5.468319 6.712576 1.418349 2.464109 0.000000 10.292251 12.801315 9.095180 10.589157 4.707699 6.113482 4.282761 7.013001 3.872426 8.505987 2.822646 2.433027 5.471780 11.077967 11.351720 6.713320 11.119976 6.726675 4.798859 6.171496 2.464441 1.418413 1.416637 0.000000 4.256720 4.305282 2.180183 2.989463 4.124650 2.749251 4.919861 2.168489 5.199566 1.111601 6.288877 6.425175 4.621970 3.789262 2.896516 3.385439 4.263759 2.808591 5.219361 4.172227 7.543781 7.768036 8.714128 8.811213 0.000000 2.945489 4.348415 2.106029 2.743986 4.571172 3.446692 4.864545 2.156340 5.903371 1.104781 6.340206 6.858322 4.077894 2.744340 3.175581 2.657093 4.193791 4.121283 6.297025 5.512134 7.393850 8.260560 8.711180 9.088137 1.779586 0.000000 3.414803 4.347159 1.026733 2.124798 4.292472 3.129997 5.010521 2.694259 5.293899 2.115271 6.298280 6.438348 4.751101 3.326898 3.033501 3.672660 2.517759 3.244282 5.350966 4.429851 7.504184 7.735767 8.641234 8.741768 2.571157 2.988863 0.000000 2.121286 3.071084 2.898285 2.219513 6.743859 5.603886 6.941076 4.313683 8.080628 3.066583 8.420470 9.020391 5.976922 1.116155 2.668366 4.577294 3.497387 6.124791 8.422813 7.525388 9.377040 10.425333 10.738661 11.206363 3.577791 2.347956 3.888522 0.000000 2.083859 2.894518 3.384633 2.211614 7.714844 6.595800 7.925611 5.408606 8.997812 4.218816 9.363857 9.938354 6.994934 1.104714 2.991375 5.672013 2.654679 7.021934 9.288000 8.366484 10.298989 11.316602 11.638246 12.096438 4.786650 3.823786 4.143662 1.802983 0.000000 4.640067 2.048023 2.870094 2.193880 6.643340 5.249827 7.529919 4.781955 7.544856 3.434292 8.867356 8.875259 7.209885 3.529282 1.104054 5.907861 2.721095 4.826517 7.249076 5.954619 10.142935 10.156004 11.279816 11.285848 3.058082 3.846458 2.995477 3.738508 3.925726 0.000000 4.050227 2.129320 2.762499 2.205878 6.377685 4.995073 7.067114 4.192027 7.469419 2.688142 8.491877 8.699987 6.532008 2.870540 1.109940 5.136272 3.506654 4.914655 7.400550 6.214932 9.691877 10.051110 10.921386 11.080933 2.325930 2.628632 3.397557 2.541883 3.485259 1.800219 0.000000 5.423092 8.860121 5.362962 6.615804 3.442272 3.989500 2.186335 3.476092 4.548729 4.729471 3.038026 4.353356 1.095318 6.427458 7.626559 2.190782 7.464047 5.423022 5.818748 6.156919 3.329153 5.511783 4.744097 5.660818 5.540253 4.738675 5.616243 6.416386 7.397676 8.071498 7.297806 0.000000 3.247437 6.477956 3.363657 4.386409 3.858600 3.447129 3.422332 2.156261 5.284292 2.712428 4.822076 5.758445 2.182375 4.043134 5.342621 1.097135 5.460915 4.733398 6.170137 5.912725 5.574078 7.122595 6.976038 7.640994 3.676057 2.411380 3.967717 3.930532 5.052243 5.956358 4.996273 2.494396 0.000000 2.762922 3.967670 2.763422 2.190416 6.798283 5.801982 7.174966 5.030591 7.857113 4.220307 8.449111 8.811997 6.580188 2.693419 3.498432 5.489445 1.104245 6.054831 8.026684 7.179127 9.444592 10.080463 10.639213 10.923910 4.846321 4.498811 2.815307 3.780939 2.738442 3.783821 4.361850 7.133196 5.285115 0.000000 3.723649 2.603990 3.413902 2.178350 7.825186 6.627451 8.387758 5.885669 8.850298 4.712572 9.723374 9.970744 7.823997 2.888195 2.686709 6.578091 1.103127 6.600341 8.813937 7.742629 10.821809 11.258896 12.020414 12.217372 5.004179 4.912548 3.559437 3.763349 2.589422 2.889247 3.751794 8.460365 6.351202 1.796987 0.000000 4.015130 3.547393 2.663473 2.200775 6.527760 5.384311 7.246543 4.956040 7.396128 4.045299 8.479954 8.558434 6.934443 3.517723 2.878819 5.826782 1.107530 5.205425 7.257597 6.211955 9.646686 9.782396 10.746689 10.807313 4.290364 4.628337 2.301079 4.376623 3.740094 2.622146 3.840760 7.701102 5.891564 1.797626 1.785928 0.000000 5.848430 5.714894 3.302996 4.349815 3.431504 2.209256 4.710373 2.885274 3.955297 2.832635 5.759347 5.401271 5.042697 5.554401 4.291704 4.270460 5.072277 1.096102 3.472834 2.163272 7.152734 6.574395 8.069369 7.822736 2.249549 3.848399 2.892386 5.627869 6.483180 3.860664 4.075990 6.123245 5.005318 5.636897 5.909617 4.591354 0.000000 9.125792 10.011789 6.940783 8.289323 3.446921 3.997241 4.548758 5.438629 2.186136 6.441914 4.350304 3.033392 5.817659 9.337527 8.571305 6.155892 8.738206 3.468882 1.095504 2.194476 5.506959 3.320193 5.653093 4.734991 6.234725 7.377871 6.322326 9.491637 10.324347 8.121961 8.371689 6.732763 7.243429 8.957767 9.719991 8.105652 4.352742 0.000000 8.092805 8.005247 5.577580 6.683555 3.863306 3.454903 5.286927 4.741112 3.421420 5.180755 5.758918 4.820710 6.169588 7.944902 6.641690 5.911906 7.133915 2.160497 2.183485 1.096023 7.122653 5.569997 7.638764 6.972422 4.669999 6.195891 4.934511 8.081160 8.855061 6.023035 6.485896 7.243313 6.866895 7.609914 7.981524 6.423000 2.471968 2.498919 0.000000 8.116473 11.428076 7.730150 9.117123 4.274995 5.483309 2.961017 5.650958 4.552152 7.118648 2.183691 3.474380 3.282247 9.139472 10.098543 4.715806 9.800820 6.694348 5.939383 6.862398 1.095551 3.962040 2.184049 3.454796 7.753983 7.349002 7.712523 9.195854 10.111733 10.361823 9.788003 2.849066 5.294084 9.434409 10.863603 9.829192 7.661624 6.489329 7.920481 0.000000 10.306644 12.114216 8.615720 10.085815 4.275516 5.483417 4.551364 6.709595 2.960485 8.059826 3.474518 2.183502 5.939640 10.856231 10.645657 6.859818 10.555012 5.630720 3.275329 4.710820 3.962091 1.095600 3.454593 2.184109 8.135098 8.828561 8.106053 11.008455 11.876586 10.384232 10.407443 6.493225 7.919239 10.531445 11.620817 10.062954 6.685155 2.837913 5.287904 5.057551 0.000000 10.455408 13.546045 9.782905 11.233910 5.744050 7.135132 4.796636 7.674050 5.376933 9.191587 3.426803 3.917530 5.565372 11.436747 12.154155 6.979589 11.811448 8.065652 6.559818 7.807896 2.179892 3.451107 1.095592 2.176653 9.686455 9.569340 9.591726 11.534978 12.420247 12.268425 11.861423 5.322132 7.692076 11.467130 12.903796 11.676966 9.134093 6.710454 8.732752 2.510474 4.351214 0.000000 11.368620 13.837666 10.141952 11.635853 5.744603 7.135540 5.376853 8.084432 4.796930 9.567972 3.918144 3.426822 6.563382 12.155529 12.382900 7.808617 12.128369 7.654241 5.560012 6.976601 3.451404 2.180171 2.176783 1.095596 9.839977 10.168510 9.750937 12.294195 13.169352 12.278123 12.119387 6.718573 8.735056 11.929626 13.225805 11.775132 8.747618 5.311956 7.687444 4.351347 2.510838 2.497305 0.000000 1.014823 4.628439 1.897559 2.292658 5.243673 4.379232 5.281890 3.177462 6.559822 2.650959 6.672871 7.333072 4.369176 1.946382 3.726238 3.187099 2.964001 5.171157 7.085891 6.456998 7.565204 8.693395 8.892257 9.388320 3.670780 2.574369 2.586158 2.590812 2.788887 4.384272 3.948021 4.802559 2.734783 2.624148 3.806663 3.627078 5.027794 8.141542 7.181249 7.398558 9.332730 9.664502 10.458846 0.000000 4.195513 0.990117 4.136938 2.803156 8.405150 7.070783 8.929139 6.088418 9.570322 4.591365 10.390970 10.734265 8.188384 2.744506 2.027787 6.759778 3.516314 7.092725 9.566294 8.394289 11.498178 12.107422 12.792069 13.067140 4.568396 4.260865 4.813719 2.585364 2.517501 2.876150 2.348796 8.784986 6.327016 4.281900 3.097277 4.229773 6.261637 10.544067 8.640275 11.460272 12.518307 13.674608 14.125578 4.584031 0.000000 0.6043815 0.1061848 0.0946723 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= 267 267 267 267 268 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 14458 LenP2D= 45360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 9.27D-05 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 268 268 268 268 268 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1016.27505911735 -1016.41363544281 -0.138576325460 -1016.62772005101 -0.214084608202 -1016.64040559029 -0.012685539277 -1016.65079582653 -0.010390236246 -1016.65529476172 -0.004498935187 -1016.65538785985 -0.000093098132 -1016.65539623147 -0.000008371613 -1016.65539754873 -0.000001317259 -1016.65516400082 0.000233547902 -1016.65516454624 -0.000000545411 -1016.65516438003 0.000000166204 -1016.65516469969 -0.000000319656 -1016.65516470611 -0.000000006421 -1016.65516470638 -0.000000000270 -1016.65516470645 -0.000000000077 -1016.65516470650 -0.000000000048 -1016.65516471 17 1.013328801488e+03 -6.256942276609e+03 2.282008985062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.68165556e-01 4.65749614e-01 6.25660093e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 7 6 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 1 1 1 0.012062793 -0.020571872 -0.003332098 0.029006562 0.019276718 -0.009763855 -0.009104534 -0.011769512 0.001882216 0.003919340 0.007608818 -0.007985519 0.009673368 0.002238928 0.000958888 -0.002054147 -0.000104749 -0.000383784 -0.006872449 -0.029837386 0.000590710 0.012172310 -0.023391281 0.001150859 -0.018691541 0.024654168 -0.003604998 -0.014345322 -0.002369889 0.012268758 0.005509121 0.002583857 0.000645174 0.005255696 0.000193213 0.000704898 -0.006890777 -0.011209715 -0.000859645 0.016337928 0.009247692 0.000305822 -0.001362319 -0.004847686 0.006577493 0.008398409 0.010820172 0.000209752 0.004641143 -0.004986177 -0.002583396 0.000403284 0.025361298 -0.002129105 -0.011937407 0.006459672 -0.001737540 0.021245024 -0.001898835 0.002579299 -0.002226062 -0.009648715 0.000241776 -0.005945474 0.007699399 -0.001166760 -0.013421116 -0.001443161 -0.001696675 -0.013054089 -0.004577970 -0.001430094 0.002174461 0.010471167 0.007449239 0.007182689 -0.005360535 -0.000587765 -0.005875364 0.001436909 -0.010746133 -0.006489410 0.007592001 0.010317436 0.006388336 -0.000390852 -0.003296999 -0.000426238 0.002120980 -0.006508752 -0.013821011 -0.002063741 0.008169352 -0.002099654 -0.006991944 0.000231848 0.005688062 -0.002091619 0.001063913 -0.002976271 -0.004986366 0.001420571 0.004599710 0.002920745 0.001287078 -0.002654931 0.006228077 -0.002060107 0.006665190 0.001505340 0.001470822 -0.004754201 0.005562392 -0.000870759 0.002023739 0.005166941 0.000017132 0.001598808 -0.007254255 0.000559889 -0.001636397 0.007220457 -0.000593997 -0.004903161 -0.003457676 -0.000468877 -0.005774479 0.000896021 -0.000791649 -0.017851917 -0.001397251 -0.007930644 0.010222295 -0.006613778 0.010426228 0.029837386 0.008703118 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1016.69035136367 -1016.69035173249 -0.000000368818 -1016.69036096382 -0.000009231330 -1016.69036123303 -0.000000269210 -1016.69036106026 0.000000172771 -1016.69036133916 -0.000000278903 -1016.69036134885 -0.000000009687 -1016.69036134900 -0.000000000159 -1016.69036134903 -0.000000000030 -1016.69036134904 -0.000000000005 -1016.69036135 10 1.011554559417e+03 -6.194277279667e+03 2.251818799188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 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= 39903 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 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 V V V V V V V V V V V V V V V V V V -18.769188 -18.734229 -14.008197 -9.951428 -9.951292 -9.942098 -9.938196 -9.928069 -9.926504 -9.921199 -9.920813 -9.920636 -9.920295 -9.919746 -9.919133 -9.917690 -9.917459 -9.915963 -9.911785 -9.911422 -9.910675 -9.910382 -9.906620 -9.888007 -0.935397 -0.911808 -0.840606 -0.825054 -0.781702 -0.758365 -0.740613 -0.713253 -0.689964 -0.684598 -0.664149 -0.656120 -0.629382 -0.613354 -0.608969 -0.585683 -0.575485 -0.545678 -0.536599 -0.523682 -0.513260 -0.472661 -0.465849 -0.462967 -0.455483 -0.454191 -0.442054 -0.433402 -0.418384 -0.415826 -0.409048 -0.404816 -0.391138 -0.385924 -0.382435 -0.379443 -0.376509 -0.373135 -0.361235 -0.355838 -0.354239 -0.348154 -0.335052 -0.330873 -0.326467 -0.317675 -0.316519 -0.308249 -0.303592 -0.296079 -0.294582 -0.291955 -0.275848 -0.260881 -0.244405 -0.235289 -0.233220 -0.204078 -0.202932 -0.201459 -0.193967 -0.102336 -0.058749 -0.043667 -0.019631 0.004567 0.018813 0.034065 0.053707 0.075425 0.076549 0.089956 0.092448 0.101235 0.102198 0.106019 0.111839 0.114539 0.121124 0.123246 0.125880 0.128679 0.132483 0.135972 0.140890 0.145545 0.156171 0.157061 0.158217 0.159619 0.171494 0.173607 0.178195 0.183920 0.189048 0.197544 0.202466 0.203952 0.209504 0.212811 0.216966 0.221592 0.236976 0.238620 0.243571 0.255180 0.257566 0.262130 0.268956 0.274068 0.276980 0.284252 0.287523 0.292452 0.298538 0.302130 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13236 0.85947 0.94551 0.91076 1.03551 1.12466 1.27589 0.26556 0.41252 0.48470 1.13237 0.85947 0.94805 0.90789 1.00273 1.16169 1.26723 0.30489 0.38428 0.46508 1.15934 0.83102 0.81912 0.79806 0.92031 1.17409 0.94965 0.15524 0.49096 0.15791 1.17446 0.81399 0.73726 0.45895 0.76088 0.87756 0.88991 -0.01891 0.04086 -0.00965 1.17426 0.81359 0.74484 0.50371 0.92591 0.91693 0.79767 0.04314 0.36552 0.23264 1.17432 0.81374 0.75127 0.46984 0.92126 0.91620 0.78163 -0.24011 -0.16662 0.19375 1.17433 0.81370 0.75504 0.42847 0.90750 0.92607 0.78054 -0.15335 -0.11208 0.19363 1.17438 0.81381 0.75229 0.41730 0.89172 0.91414 0.77352 -0.21018 -0.13549 0.20247 1.17434 0.81369 0.75506 0.42654 0.90166 0.93220 0.77720 -0.14057 -0.09963 0.19619 1.17426 0.81412 0.72038 0.74628 0.86954 0.95672 0.82546 0.11167 0.25181 0.10815 1.17434 0.81374 0.75167 0.45204 0.90059 0.91933 0.78651 -0.09991 -0.15342 0.20501 1.17434 0.81374 0.75150 0.45334 0.91843 0.89890 0.78953 -0.08519 -0.16846 0.20564 1.17437 0.81399 0.75003 0.57411 0.90786 0.94644 0.75699 0.10880 0.18673 0.22837 1.17441 0.81421 0.73814 0.62851 0.86815 0.80537 0.90975 0.16213 0.09476 0.16308 1.17444 0.81415 0.74114 0.64605 0.70058 0.93609 0.94048 0.05398 0.18819 0.22118 1.17440 0.81399 0.75226 0.56271 0.91649 0.92542 0.76458 0.16102 0.11709 0.25103 1.17422 0.81426 0.72277 0.71088 0.93375 0.92492 0.85730 0.24374 0.21735 0.13721 1.17437 0.81399 0.75018 0.57364 0.93253 0.90913 0.76897 0.18316 0.06515 0.25543 1.17438 0.81401 0.75049 0.57701 0.91644 0.93286 0.76072 0.19006 0.07139 0.23979 1.17442 0.81410 0.75458 0.51935 0.90093 0.93659 0.76203 -0.03465 0.16575 0.23777 1.17436 0.81401 0.74988 0.56628 0.91140 0.93978 0.76759 0.07952 0.19239 0.24033 1.17436 0.81401 0.74984 0.56597 0.91332 0.93754 0.76792 0.04565 0.22930 0.23759 1.17442 0.81413 0.75547 0.52399 0.91629 0.92097 0.76280 0.06764 0.06851 0.23395 1.17442 0.81414 0.75536 0.52355 0.92939 0.90603 0.76498 0.14839 -0.01961 0.24293 0.51636 0.26975 0.51607 0.23495 0.49878 0.21400 0.51662 0.31744 0.51579 0.26269 0.51598 0.26647 0.51819 0.26312 0.51552 0.23257 0.51418 0.24064 0.50740 0.24612 0.50650 0.24481 0.51046 0.29125 0.51696 0.24873 0.51567 0.23254 0.51577 0.26150 0.51634 0.23072 0.51650 0.23213 0.51578 0.25596 0.51581 0.25608 0.46128 0.16466 0.48979 0.16725 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N C 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 H H H -0.446949 -0.433657 -0.455707 0.274701 -0.518204 0.384727 0.286164 0.406032 0.263313 -0.578388 0.250107 0.248230 -0.447687 -0.358500 -0.416275 -0.439000 -0.736409 -0.426565 -0.427164 -0.230877 -0.435543 -0.435496 -0.238163 -0.239583 0.213889 0.248979 0.287217 0.165946 0.221529 0.217549 0.218687 0.251916 0.245178 0.246480 0.248689 0.198291 0.234314 0.251792 0.222730 0.252944 0.251370 0.228258 0.228115 0.374054 0.342966 0.00000 -6.25287889e-01 8.37384655e-01 3.62315896e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5893 2.1284 0.9209 2.8114 -140.9777 -138.0362 -144.2037 3.3838 9.6422 -6.3277 0.0949 3.0363 -3.1312 3.3838 9.6422 -6.3277 -229.0927 43.7230 -1.0776 -105.4979 -31.9895 17.3281 17.5687 -0.1803 1.7657 -9.1561 -12159.1976 -1948.0494 -547.4972 -448.6268 301.5164 125.1404 -25.1513 -83.2175 31.8676 -2498.3952 -2128.4780 -457.1625 -108.8158 -3.5599 -26.7122 0 -1016.6903613 5.11E-9 1.6E-5 0.0705354,2.2574285,-2.3279639,2.515807,7.1687356,-4.7045221 C01 [X(C21H21N1O2)] -0.6252879 0.8373847 0.3623159 @ 0.000014646 -0.000054108 -0.000007865 0.000008354 0.000009326 0.000014779 -0.000020688 -0.000037420 -0.000038376 0.000059362 -0.000048991 0.000012419 0.000016985 -0.000007152 -0.000002401 -0.000007466 -0.000013411 0.000025486 -0.000015217 -0.000002236 -0.000003369 -0.000003968 0.000032165 -0.000005809 -0.000012980 0.000014756 0.000000915 -0.000018782 -0.000019099 0.000062977 0.000009324 0.000009392 0.000002369 0.000006498 -0.000002380 -0.000007861 0.000002710 -0.000003551 0.000003517 -0.000025619 0.000065641 -0.000006761 -0.000005414 0.000011988 0.000003217 -0.000002200 -0.000016542 -0.000021056 -0.000007370 0.000011013 -0.000018469 -0.000000359 0.000009531 0.000002331 -0.000014122 -0.000008136 -0.000006735 0.000016278 0.000001576 0.000000512 -0.000009655 -0.000004968 -0.000000865 -0.000010055 0.000000619 -0.000007554 0.000003383 -0.000002820 -0.000002510 -0.000001016 0.000009102 -0.000005137 0.000005713 0.000020109 -0.000031764 0.000002611 0.000029027 -0.000003037 0.000023300 0.000021794 0.000006271 -0.000004596 -0.000008250 0.000008311 -0.000021613 -0.000019869 0.000002809 0.000002553 -0.000005320 0.000009532 -0.000005373 0.000010210 0.000010912 0.000001801 -0.000000453 -0.000001085 0.000000530 -0.000003019 0.000006633 0.000002765 -0.000003914 -0.000005167 -0.000004613 -0.000009830 0.000007110 -0.000000255 -0.000009979 0.000000530 0.000002173 0.000000134 -0.000004289 0.000003652 0.000004822 -0.000004418 -0.000001110 0.000002589 -0.000007738 0.000000127 0.000001249 -0.000000485 0.000001792 0.000002805 -0.000005072 -0.000004170 0.000002405 -0.000003492 -0.000002335 -0.000000767 -0.000004913 0.000009322 0.000013507 0.000019537 0.000005093 -0.000001548 0.000006061 298.2301999999998 AuxInfo=1/0/N:17,24,23,20,22,21,18,19,16,13,10,14,15,8,6,12,11,9,7,5,4,3,1,2/E:(12,13)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:45OONCC3C3C3C3C3CC3C3C3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s5;s3s8;s7;s9s11;s7;s1s4;s2s4;s8s13;s4;s6;s9;s18s19;s11;s12;s21;s22s23;s10;s10;s3;s14;s14;s15;s15;s13;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000125949 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C21H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:17,24,23,20,22,21,18,19,16,13,10,14,15,8,6,12,11,9,7,5,4,3,1,2/E:(12,13)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:45OONCC3C3C3C3C3CC3C3C3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s5;s3s8;s7;s9s11;s7;s1s4;s2s4;s8s13;s4;s6;s9;s18s19;s11;s12;s21;s22s23;s10;s10;s3;s14;s14;s15;s15;s13;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14976.inp" -scrdir="/scratch/" chk=000125949-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 000125949 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 16 16 14 12 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 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000117 0.000024 0.068094 0.025804 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.905729e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1914.2135697462 282 660 282 85 85 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:17,24,23,20,22,21,18,19,16,13,10,14,15,8,6,12,11,9,7,5,4,3,1,2/E:(12,13)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:45OONCC3C3C3C3C3CC3C3C3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s5;s3s8;s7;s9s11;s7;s1s4;s2s4;s8s13;s4;s6;s9;s18s19;s11;s12;s21;s22s23;s10;s10;s3;s14;s14;s15;s15;s13;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.424515 0.000000 2.624940 3.846190 0.000000 2.470847 2.517760 1.496051 0.000000 6.183406 8.123387 4.547017 6.032734 0.000000 5.301787 6.754508 3.340800 4.783953 1.418261 0.000000 6.148576 8.778440 5.092754 6.555443 1.432183 2.522445 0.000000 4.019616 5.931410 2.472012 3.866750 2.438326 1.447155 2.879959 0.000000 7.528008 9.198763 5.719199 7.188636 1.433792 2.523096 2.363289 3.796249 0.000000 3.311893 4.436850 1.492164 2.584313 3.851549 2.585147 4.400097 1.521189 5.102886 0.000000 7.546932 10.207211 6.490330 7.969304 2.334992 3.709869 1.482912 4.325752 2.369414 5.844964 0.000000 8.275531 10.431104 6.801746 8.296308 2.335599 3.710262 2.368842 4.738303 1.483498 6.184403 1.444118 0.000000 5.120000 8.171282 4.580479 5.932075 2.428023 2.895011 1.398666 2.502943 3.661969 3.883791 2.666706 3.756354 0.000000 1.456095 3.004350 2.445531 1.571843 6.657880 5.539044 6.878659 4.319948 7.960287 3.144514 8.331637 8.900857 5.967379 0.000000 3.813296 1.473314 2.543651 1.554321 6.666426 5.288775 7.376139 4.532345 7.727724 3.056537 8.787581 8.970475 6.860529 2.570163 0.000000 3.924919 6.764385 3.309514 4.592892 2.761488 2.458079 2.437187 1.408583 4.188040 2.538805 3.894769 4.717863 1.435005 4.612922 5.479617 0.000000 3.127821 3.033830 2.453319 1.543987 6.767330 5.613694 7.319705 4.903672 7.795409 3.860817 8.637349 8.888011 6.798964 2.549173 2.538530 5.599678 0.000000 6.076029 6.610364 3.689597 4.962299 2.422953 1.440546 3.781779 2.589734 2.859892 3.113952 4.720716 4.306390 4.327709 6.032284 5.151857 3.829653 5.662949 0.000000 8.062469 9.077341 5.911971 7.289616 2.433544 2.902415 3.663880 4.343128 1.398400 5.371567 3.755966 2.664436 4.849654 8.284741 7.620238 5.088921 7.815084 2.491786 0.000000 7.396644 7.846765 5.010356 6.266780 2.767284 2.466733 4.191782 3.840474 2.436839 4.515787 4.719504 3.894370 5.089439 7.398570 6.415322 4.915324 6.811346 1.404711 1.437020 0.000000 8.371692 11.378817 7.639630 9.087876 3.721609 5.060178 2.636187 5.503630 3.704872 7.018117 1.407028 2.473568 3.414564 9.295292 9.992533 4.812146 9.737237 6.123526 5.053430 6.102563 0.000000 9.641369 11.774337 8.159018 9.650602 3.722028 5.060333 3.704246 6.140646 2.636116 7.573123 2.473763 1.406794 5.054653 10.288849 10.309473 6.101165 10.174302 5.483472 3.409400 4.809244 2.866540 0.000000 9.727493 12.623091 8.869236 10.339964 4.707273 6.113165 3.872114 6.746334 4.282844 8.267141 2.433106 2.822035 4.803484 10.634891 11.210555 6.173616 10.924707 6.994013 5.468319 6.712575 1.418348 2.464109 0.000000 10.292251 12.801316 9.095180 10.589158 4.707699 6.113482 4.282762 7.013001 3.872427 8.505988 2.822646 2.433028 5.471781 11.077967 11.351721 6.713321 11.119976 6.726676 4.798860 6.171496 2.464441 1.418414 1.416637 0.000000 4.256720 4.305283 2.180183 2.989464 4.124649 2.749251 4.919861 2.168488 5.199566 1.111601 6.288877 6.425174 4.621969 3.789262 2.896516 3.385439 4.263759 2.808591 5.219361 4.172226 7.543780 7.768036 8.714127 8.811214 0.000000 2.945489 4.348416 2.106029 2.743986 4.571171 3.446692 4.864545 2.156339 5.903370 1.104781 6.340206 6.858322 4.077894 2.744340 3.175581 2.657093 4.193791 4.121284 6.297025 5.512134 7.393849 8.260561 8.711179 9.088137 1.779586 0.000000 3.414803 4.347158 1.026733 2.124798 4.292472 3.129997 5.010521 2.694260 5.293899 2.115270 6.298281 6.438347 4.751101 3.326898 3.033500 3.672660 2.517759 3.244282 5.350967 4.429850 7.504184 7.735768 8.641234 8.741768 2.571157 2.988863 0.000000 2.121286 3.071085 2.898285 2.219513 6.743858 5.603885 6.941075 4.313683 8.080627 3.066583 8.420470 9.020391 5.976922 1.116155 2.668366 4.577293 3.497387 6.124790 8.422813 7.525387 9.377039 10.425332 10.738660 11.206363 3.577791 2.347955 3.888521 0.000000 2.083859 2.894517 3.384634 2.211614 7.714844 6.595800 7.925611 5.408606 8.997812 4.218816 9.363857 9.938353 6.994933 1.104713 2.991375 5.672013 2.654679 7.021934 9.288000 8.366484 10.298989 11.316602 11.638246 12.096438 4.786649 3.823785 4.143662 1.802982 0.000000 4.640067 2.048023 2.870094 2.193880 6.643339 5.249826 7.529919 4.781954 7.544856 3.434291 8.867356 8.875259 7.209884 3.529282 1.104053 5.907861 2.721094 4.826517 7.249076 5.954618 10.142935 10.156004 11.279815 11.285848 3.058082 3.846458 2.995476 3.738507 3.925725 0.000000 4.050227 2.129320 2.762498 2.205879 6.377685 4.995072 7.067114 4.192026 7.469418 2.688141 8.491877 8.699986 6.532008 2.870540 1.109940 5.136272 3.506654 4.914654 7.400549 6.214931 9.691876 10.051110 10.921385 11.080933 2.325930 2.628632 3.397556 2.541884 3.485259 1.800219 0.000000 5.423091 8.860122 5.362962 6.615804 3.442272 3.989500 2.186335 3.476093 4.548729 4.729471 3.038026 4.353356 1.095318 6.427459 7.626558 2.190782 7.464047 5.423022 5.818748 6.156918 3.329153 5.511783 4.744096 5.660818 5.540252 4.738675 5.616244 6.416385 7.397676 8.071498 7.297805 0.000000 3.247437 6.477956 3.363657 4.386409 3.858600 3.447129 3.422331 2.156261 5.284291 2.712429 4.822076 5.758445 2.182374 4.043135 5.342621 1.097135 5.460915 4.733398 6.170137 5.912724 5.574078 7.122595 6.976038 7.640994 3.676057 2.411380 3.967717 3.930532 5.052243 5.956358 4.996273 2.494396 0.000000 2.762921 3.967669 2.763422 2.190415 6.798283 5.801982 7.174966 5.030592 7.857113 4.220307 8.449111 8.811996 6.580187 2.693419 3.498432 5.489445 1.104245 6.054832 8.026684 7.179127 9.444592 10.080463 10.639212 10.923911 4.846322 4.498810 2.815308 3.780939 2.738442 3.783821 4.361850 7.133196 5.285115 0.000000 3.723649 2.603990 3.413902 2.178349 7.825186 6.627451 8.387758 5.885669 8.850297 4.712572 9.723374 9.970744 7.823997 2.888195 2.686710 6.578092 1.103127 6.600341 8.813937 7.742628 10.821808 11.258896 12.020413 12.217372 5.004179 4.912548 3.559437 3.763349 2.589422 2.889247 3.751794 8.460365 6.351202 1.796987 0.000000 4.015130 3.547393 2.663473 2.200775 6.527760 5.384310 7.246543 4.956040 7.396128 4.045298 8.479953 8.558433 6.934442 3.517723 2.878819 5.826782 1.107530 5.205425 7.257597 6.211955 9.646685 9.782396 10.746689 10.807313 4.290364 4.628337 2.301079 4.376623 3.740095 2.622146 3.840760 7.701102 5.891564 1.797626 1.785929 0.000000 5.848429 5.714894 3.302995 4.349815 3.431503 2.209256 4.710373 2.885273 3.955297 2.832635 5.759347 5.401271 5.042697 5.554401 4.291703 4.270460 5.072277 1.096102 3.472834 2.163272 7.152733 6.574395 8.069368 7.822736 2.249549 3.848398 2.892385 5.627868 6.483179 3.860664 4.075989 6.123245 5.005317 5.636896 5.909616 4.591354 0.000000 9.125791 10.011789 6.940782 8.289323 3.446921 3.997240 4.548758 5.438629 2.186136 6.441914 4.350304 3.033392 5.817659 9.337527 8.571304 6.155892 8.738206 3.468882 1.095504 2.194476 5.506959 3.320194 5.653093 4.734992 6.234724 7.377870 6.322326 9.491637 10.324346 8.121960 8.371689 6.732763 7.243428 8.957767 9.719990 8.105652 4.352742 0.000000 8.092806 8.005247 5.577580 6.683556 3.863306 3.454904 5.286927 4.741112 3.421420 5.180755 5.758918 4.820710 6.169589 7.944903 6.641690 5.911907 7.133916 2.160497 2.183485 1.096024 7.122652 5.569997 7.638763 6.972422 4.670000 6.195891 4.934512 8.081160 8.855062 6.023035 6.485896 7.243313 6.866895 7.609915 7.981525 6.423001 2.471969 2.498918 0.000000 8.116473 11.428076 7.730150 9.117124 4.274995 5.483310 2.961017 5.650959 4.552152 7.118648 2.183692 3.474380 3.282248 9.139472 10.098543 4.715806 9.800821 6.694348 5.939383 6.862398 1.095552 3.962040 2.184049 3.454796 7.753983 7.349002 7.712523 9.195854 10.111733 10.361823 9.788003 2.849066 5.294084 9.434409 10.863603 9.829191 7.661624 6.489330 7.920481 0.000000 10.306643 12.114216 8.615720 10.085815 4.275516 5.483417 4.551364 6.709595 2.960485 8.059826 3.474518 2.183502 5.939641 10.856231 10.645656 6.859817 10.555012 5.630720 3.275329 4.710820 3.962090 1.095600 3.454593 2.184109 8.135098 8.828561 8.106053 11.008454 11.876586 10.384232 10.407442 6.493225 7.919238 10.531445 11.620816 10.062954 6.685155 2.837913 5.287904 5.057551 0.000000 10.455408 13.546045 9.782904 11.233910 5.744050 7.135132 4.796636 7.674050 5.376933 9.191587 3.426802 3.917530 5.565372 11.436747 12.154155 6.979589 11.811448 8.065652 6.559818 7.807896 2.179892 3.451107 1.095592 2.176653 9.686455 9.569339 9.591726 11.534977 12.420247 12.268425 11.861422 5.322132 7.692075 11.467130 12.903796 11.676965 9.134093 6.710454 8.732752 2.510473 4.351214 0.000000 11.368619 13.837666 10.141952 11.635853 5.744604 7.135541 5.376853 8.084432 4.796930 9.567972 3.918144 3.426823 6.563383 12.155530 12.382900 7.808617 12.128369 7.654241 5.560012 6.976602 3.451404 2.180171 2.176783 1.095596 9.839977 10.168510 9.750937 12.294195 13.169352 12.278123 12.119387 6.718573 8.735055 11.929626 13.225804 11.775132 8.747618 5.311956 7.687444 4.351347 2.510839 2.497305 0.000000 1.014823 4.628439 1.897558 2.292658 5.243672 4.379232 5.281889 3.177462 6.559822 2.650959 6.672872 7.333072 4.369176 1.946382 3.726238 3.187100 2.964000 5.171157 7.085891 6.456997 7.565203 8.693395 8.892257 9.388320 3.670780 2.574369 2.586158 2.590812 2.788887 4.384272 3.948021 4.802559 2.734783 2.624148 3.806662 3.627078 5.027794 8.141542 7.181249 7.398559 9.332729 9.664501 10.458846 0.000000 4.195514 0.990116 4.136939 2.803156 8.405150 7.070783 8.929139 6.088418 9.570322 4.591365 10.390970 10.734265 8.188384 2.744506 2.027788 6.759778 3.516313 7.092725 9.566294 8.394289 11.498178 12.107422 12.792069 13.067141 4.568397 4.260866 4.813719 2.585365 2.517500 2.876150 2.348796 8.784986 6.327017 4.281900 3.097278 4.229773 6.261637 10.544067 8.640276 11.460273 12.518307 13.674608 14.125578 4.584032 0.000000 C21H21NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:17,24,23,20,22,21,18,19,16,13,10,14,15,8,6,12,11,9,7,5,4,3,1,2/E:(12,13)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:45OONCC3C3C3C3C3CC3C3C3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s5;s3s8;s7;s9s11;s7;s1s4;s2s4;s8s13;s4;s6;s9;s18s19;s11;s12;s21;s22s23;s10;s10;s3;s14;s14;s15;s15;s13;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6043815 0.1061848 0.0946723 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= 17391 NPrTT= 88977 LenC2= 14458 LenP2D= 45360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 9.27D-05 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 268 268 268 268 268 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1016.35074391231 -1016.47406651325 -0.123322600944 -1016.66057949894 -0.186512985687 -1016.67885128022 -0.018271781284 -1016.68702015321 -0.008168872982 -1016.69017538587 -0.003155232661 -1016.69032158961 -0.000146203746 -1016.69033304458 -0.000011454968 -1016.69033578579 -0.000002741209 -1016.69034570769 -0.000009921901 -1016.69034598970 -0.000000282010 -1016.69034598021 0.000000009495 -1016.69034607226 -0.000000092057 -1016.69034607799 -0.000000005731 -1016.69034607830 -0.000000000301 -1016.69034607832 -0.000000000025 -1016.69034607836 -0.000000000035 -1016.69034608 17 1.011554639366e+03 -6.194277359853e+03 2.251818804662e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738172. IVT= 261064 IEndB= 261064 NGot= 939524096 MDV= 143118377 LenX= 143118377 LenY= 143038412 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= 39903 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807490433. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 1.08D+03 1.65D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 2.49D+02 2.68D+00. 135 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 1.18D+00 1.05D-01. 135 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 6.03D-04 1.30D-03. 90 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.17D-07 2.63D-05. 13 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.39D-11 3.46D-07. 2 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 5.58D-15 5.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 645 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 389.522 -14.448 262.641 26.590 11.535 129.803 715.914 -31.330 606.410 78.620 37.860 215.540 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5190.500S Sat Jul 1 21:20:21 2017 -18.76919 -18.73423 -14.00819 -9.95142 -9.95129 -9.94210 -9.93819 -9.92807 -9.92651 -9.92120 -9.92082 -9.92064 -9.92030 -9.91975 -9.91913 -9.91769 -9.91746 -9.91597 -9.91178 -9.91142 -9.91067 -9.91038 -9.90662 -9.88800 -0.93540 -0.91181 -0.84061 -0.82505 -0.78170 -0.75837 -0.74061 -0.71325 -0.68996 -0.68460 -0.66415 -0.65612 -0.62938 -0.61335 -0.60897 -0.58568 -0.57549 -0.54568 -0.53660 -0.52368 -0.51326 -0.47266 -0.46585 -0.46297 -0.45548 -0.45419 -0.44205 -0.43340 -0.41839 -0.41583 -0.40905 -0.40482 -0.39114 -0.38592 -0.38244 -0.37944 -0.37651 -0.37314 -0.36123 -0.35584 -0.35424 -0.34815 -0.33505 -0.33087 -0.32646 -0.31767 -0.31652 -0.30825 -0.30359 -0.29608 -0.29458 -0.29195 -0.27585 -0.26088 -0.24441 -0.23529 -0.23322 -0.20408 -0.20293 -0.20146 -0.19397 -0.10234 -0.05875 -0.04367 -0.01963 0.00457 0.01882 0.03406 0.05371 0.07543 0.07655 0.08996 0.09245 0.10124 0.10220 0.10602 0.11184 0.11454 0.12112 0.12325 0.12588 0.12868 0.13248 0.13597 0.14089 0.14554 0.15617 0.15706 0.15822 0.15962 0.17149 0.17361 0.17820 0.18392 0.18904 0.19755 0.20247 0.20395 0.20950 0.21281 0.21697 0.22160 0.23697 0.23862 0.24357 0.25519 0.25757 0.26212 0.26896 0.27407 0.27699 0.28425 0.28754 0.29248 0.29854 0.30213 0.30930 0.31862 0.31934 0.32092 0.32786 0.33162 0.33445 0.34569 0.35041 0.35256 0.36001 0.36141 0.36416 0.36745 0.36842 0.37548 0.37727 0.38304 0.38791 0.38912 0.39500 0.39711 0.40136 0.40863 0.41085 0.41365 0.41386 0.41847 0.42690 0.43343 0.43975 0.44404 0.44916 0.45435 0.45735 0.47702 0.50003 0.50647 0.51038 0.52213 0.52780 0.53454 0.54673 0.55121 0.57718 0.58371 0.58726 0.59763 0.59876 0.61219 0.61898 0.62990 0.64165 0.65214 0.65884 0.66920 0.66988 0.69271 0.70099 0.72532 0.73474 0.74023 0.74408 0.77681 0.79450 0.80971 0.81341 0.82657 0.84330 0.84460 0.85997 0.89068 0.90863 0.92296 0.93224 0.93947 0.94183 0.94954 0.95544 0.97287 0.97628 0.97852 0.99301 1.00479 1.00804 1.01474 1.02360 1.03477 1.08539 1.09889 1.10522 1.10764 1.12239 1.12940 1.14024 1.14390 1.16038 1.16907 1.17933 1.19176 1.19967 1.20343 1.21612 1.22217 1.24353 1.25327 1.25877 1.27126 1.28192 1.29707 1.34075 1.39174 1.43335 1.44254 1.46363 1.55801 1.66914 1.70796 22.26177 22.44851 22.46426 22.49242 22.54681 22.57796 22.58185 22.59640 22.60875 22.61587 22.63486 22.64809 22.65215 22.66771 22.69409 22.72495 22.73053 22.75017 22.76564 22.80346 22.83428 31.51678 41.48459 41.53306 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N C 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 H H H -0.446976 -0.433661 -0.455731 0.274728 -0.518153 0.384625 0.286109 0.406056 0.263370 -0.578355 0.250067 0.248305 -0.447668 -0.358418 -0.416248 -0.439005 -0.736395 -0.426559 -0.427181 -0.230892 -0.435554 -0.435540 -0.238170 -0.239580 0.213871 0.248976 0.287209 0.165926 0.221511 0.217532 0.218677 0.251916 0.245193 0.246477 0.248684 0.198285 0.234317 0.251801 0.222739 0.252952 0.251372 0.228260 0.228109 0.374050 0.342968 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 C C C C C C C C C C C C C C C C C C C C C -0.072926 -0.090694 -0.168522 0.274728 -0.518153 0.384625 0.286109 0.406056 0.263370 -0.115508 0.250067 0.248305 -0.195752 0.029020 0.019961 -0.193812 -0.042949 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