Gaussian 09 GINC-KIMIK2071 CBGUSER 000268140 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 336.21039999999977 0 1 AuxInfo=1/0/N:10,11,26,24,23,22,21,14,15,17,18,7,8,12,19,20,16,9,25,13,2,5,6,3,4,1/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,23.1,24.1/rA:46OO1O1OOO1CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s7;s8;s9;s1s3;s12;s12;s13;s14;s15;s4s17s18;s16;s16;s20;s21;s22s23;s5s6s20;s4;s7;s8;s10;s10;s10;s11;s11;s11;s14;s15;s17;s18;s21;s22;s23;s24;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8544.inp" -scrdir="/scratch/" chk=000268140.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000268140 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 5 5 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 26 26 26 8 13 9 13 19 26 25 46 25 8 9 10 27 11 28 12 29 30 31 32 33 34 14 15 16 17 35 18 36 20 21 19 37 19 38 22 25 23 39 24 40 24 41 42 43 44 45 1.4763 1.3736 1.2168 1.2097 1.3716 1.4492 1.3608 1.0229 1.21 1.5431 1.531 1.5292 1.1224 1.5164 1.1186 1.486 1.0965 1.0959 1.1031 1.0978 1.1028 1.0949 1.4129 1.3985 1.4914 1.3861 1.1009 1.3969 1.091 1.4022 1.4041 1.413 1.0887 1.4027 1.0839 1.401 1.4953 1.3969 1.0935 1.3979 1.0922 1.3987 1.0905 1.0908 1.0937 1.0985 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 19 25 8 8 8 9 9 10 1 1 1 7 7 11 2 2 7 7 7 7 29 29 30 8 8 8 32 32 33 9 9 14 1 1 3 12 12 17 12 12 18 13 13 20 14 14 19 15 15 19 4 4 17 16 16 22 16 16 23 20 20 24 21 21 24 22 22 23 5 5 6 4 4 4 43 43 44 1 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 25 25 25 26 26 26 26 26 26 13 26 46 9 10 27 10 27 27 7 11 28 11 28 28 7 12 12 29 30 31 30 31 31 32 33 34 33 34 34 14 15 15 3 16 16 17 35 35 18 36 36 20 21 21 19 37 37 19 38 38 17 18 18 22 25 25 23 39 39 24 40 40 24 41 41 23 42 42 6 20 20 43 44 45 44 45 45 118.2409 118.2299 113.1711 114.0477 110.0166 106.9253 109.6179 107.4484 108.5942 108.5066 103.4161 107.9743 115.6807 109.2585 111.5738 121.4023 120.2853 118.2895 111.5284 112.1581 110.9637 108.1279 106.5342 107.2617 111.1872 111.4034 112.3794 106.1863 107.9657 107.4253 117.712 122.1808 120.0803 121.9896 110.5714 127.3445 120.2755 119.2552 120.4671 120.6932 120.1773 119.1258 123.6506 116.69 119.6593 118.6963 121.6892 119.6125 118.3532 120.0666 121.5787 112.6365 125.4731 121.8903 120.1787 121.9758 117.8452 120.0504 119.5833 120.3642 119.8541 119.9059 120.2397 120.1133 119.8255 120.0611 120.1388 119.8015 120.0597 122.1302 110.0593 127.7599 110.3345 101.6657 110.3216 110.9439 112.1111 110.9978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 8 8 26 26 19 19 19 46 46 9 9 9 10 10 10 27 27 27 8 8 10 10 27 27 8 8 8 9 9 9 27 27 27 1 1 1 7 7 7 28 28 28 2 2 7 7 9 9 15 15 9 9 14 14 1 1 3 3 12 12 35 35 12 12 36 36 13 13 21 21 13 13 20 20 14 14 37 37 15 15 38 38 16 16 25 25 16 16 22 22 16 16 39 39 20 20 40 40 21 21 41 41 1 1 1 1 1 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 8 8 8 13 13 19 19 26 26 26 25 25 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 25 25 25 25 23 23 23 23 24 24 24 24 24 24 24 24 7 11 28 3 16 17 18 43 44 45 6 20 1 11 28 1 11 28 1 11 28 2 12 2 12 2 12 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 15 14 15 17 35 17 35 18 36 18 36 20 21 20 21 19 37 19 37 19 38 19 38 22 25 22 25 23 39 23 39 4 18 4 18 4 17 4 17 24 40 24 40 5 6 5 6 24 41 24 41 23 42 23 42 22 42 22 42 105.4685 -131.1885 -12.8425 -0.4019 176.3069 -179.0347 1.091 61.6751 179.4349 -62.7488 7.7686 -174.6303 53.4605 -62.1623 170.9545 -70.1712 174.2061 47.3229 172.0807 56.4579 -70.4253 -115.5487 66.1848 8.2981 -169.9684 126.1296 -52.137 -175.0231 -53.5704 66.3727 58.8008 -179.7465 -59.8034 -58.3137 63.1389 -176.918 72.7447 -45.4876 -166.1004 -168.7798 72.9879 -47.6249 -43.0701 -161.3023 78.0849 47.1424 -130.9715 -134.571 47.3151 -179.4227 1.1164 -1.2675 179.2716 178.6983 -0.5864 0.628 -178.6567 39.1249 -140.9766 -144.3866 35.5119 1.1095 -179.4111 -179.4362 0.0432 0.1354 -179.415 179.4276 -0.1228 -179.2384 0.5514 0.8659 -179.3442 179.4426 -1.0896 -0.6546 178.8132 179.7795 -0.3411 0.2891 -179.8315 179.5796 -0.2836 -0.8772 179.2596 -0.4672 179.321 179.7344 -0.4774 64.4587 -118.111 -115.7468 61.6835 0.0453 179.9388 -179.4183 0.4752 -0.1465 179.9665 -179.934 0.179 0.3574 -179.7559 -179.5358 0.3509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 276 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 16329 LenP2D= 50753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.93D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00243 0.00334 0.00412 0.00635 0.00931 0.01044 0.01104 0.01511 0.01692 0.01773 0.01907 0.01960 0.02010 0.02045 0.02057 0.02070 0.02079 0.02086 0.02091 0.02100 0.02107 0.02109 0.02113 0.02116 0.02123 0.02157 0.02804 0.03385 0.03421 0.03868 0.04541 0.04977 0.05324 0.05546 0.05640 0.05650 0.05699 0.06027 0.06759 0.07956 0.08262 0.09965 0.10635 0.12154 0.15096 0.15662 0.15839 0.15927 0.15986 0.15994 0.15999 0.16000 0.16001 0.16003 0.16004 0.16015 0.16023 0.16034 0.16043 0.16082 0.16215 0.16983 0.18555 0.19002 0.21793 0.21978 0.22125 0.22627 0.22756 0.23185 0.23869 0.24269 0.24555 0.24932 0.25016 0.25227 0.25354 0.25863 0.26490 0.26883 0.27478 0.29113 0.30450 0.30668 0.31358 0.31429 0.31735 0.32682 0.33399 0.33424 0.33647 0.33821 0.33849 0.33958 0.34078 0.34110 0.34255 0.34312 0.34403 0.34409 0.34560 0.34716 0.34747 0.34755 0.34940 0.35149 0.35536 0.37107 0.38599 0.39633 0.40885 0.41380 0.41550 0.42825 0.43478 0.44532 0.44803 0.45287 0.45666 0.45799 0.46170 0.47575 0.48671 0.49985 0.52044 0.56862 0.75410 0.96554 0.99662 1.03376 2.11564 RFO step: Lambda=-3.44428140D-08. 1 2 0.00052347 0.00000018 0.00000011 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.82286 2.64933 2.41770 2.37439 2.62885 2.77727 2.59608 1.94539 2.37449 2.96477 2.90765 2.92684 2.09075 2.89563 2.09256 2.81142 2.08707 2.08587 2.08147 2.08441 2.08464 2.08801 2.70352 2.68700 2.82974 2.64010 2.06762 2.66092 2.06817 2.69450 2.68237 2.68899 2.06693 2.68361 2.06656 2.67298 2.84571 2.66286 2.06868 2.66734 2.06857 2.67295 2.06937 2.06996 2.09065 2.07683 2.09069 2.05885 2.06367 1.97204 1.98303 1.94662 1.80853 1.94332 1.88937 1.88467 1.93215 1.84688 1.86561 2.01399 1.85913 1.94180 2.10226 2.06236 2.11850 1.93180 1.91946 1.94135 1.89381 1.88945 1.88663 1.91855 1.94217 1.93179 1.88646 1.89031 1.89316 2.05781 2.16432 2.06103 2.14726 1.96120 2.17186 2.11592 2.05861 2.10864 2.11847 2.10573 2.05887 2.17390 2.02379 2.08424 2.09069 2.12329 2.06920 2.08402 2.08606 2.11310 2.01194 2.17504 2.09620 2.08337 2.14153 2.05825 2.10715 2.06286 2.11311 2.10782 2.06992 2.10537 2.09008 2.09364 2.09939 2.09260 2.09236 2.09820 2.17693 1.95160 2.15393 1.93843 1.83178 1.93817 1.91696 1.91968 1.91709 1.79420 -2.29509 -0.22382 0.02532 3.08894 3.13579 -0.00662 1.07807 -3.13459 -1.06404 0.51870 -2.66271 1.22394 -0.87274 -3.03719 -0.98985 -3.08653 1.03221 -3.01304 1.17346 -0.99099 -1.47808 1.67600 0.73743 -2.39168 2.80651 -0.32260 -3.00895 -0.91657 1.17297 1.03900 3.13138 -1.06227 -1.03290 1.05949 -3.13416 1.10002 -0.98924 -3.09573 -3.04046 1.15347 -0.95302 -0.92000 -3.00925 1.16744 0.12262 -3.01165 -3.03118 0.11774 -3.14017 0.00735 -0.00545 -3.14113 3.13382 0.00810 -0.00044 -3.12615 0.41673 -2.67047 -2.80413 0.39185 0.00614 -3.13391 -3.14154 0.00159 0.00550 -3.13284 3.13162 -0.00672 -3.03541 0.11596 0.05004 -3.08178 3.06713 -0.06279 -0.02304 3.13023 3.13989 -0.00092 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0.00000 0.00000 0.00000 -0.00004 0.00001 0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00025 0.00025 0.00020 0.00021 0.00016 -0.00005 -0.00010 0.00005 0.00004 0.00004 -0.00011 -0.00006 0.00013 0.00021 0.00010 0.00017 0.00024 0.00014 0.00015 0.00022 0.00012 0.00016 0.00013 0.00017 0.00014 0.00010 0.00007 -0.00004 -0.00004 -0.00005 -0.00002 -0.00002 -0.00003 0.00004 0.00004 0.00003 0.00002 0.00002 0.00002 -0.00004 -0.00004 -0.00004 0.00011 0.00011 0.00011 -0.00018 -0.00018 -0.00015 -0.00015 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00003 -0.00054 -0.00046 -0.00059 -0.00052 0.00002 0.00002 0.00003 0.00002 0.00003 0.00000 -0.00002 -0.00005 0.00008 0.00003 0.00000 -0.00005 -0.00004 -0.00004 0.00003 0.00003 -0.00005 -0.00001 -0.00004 0.00000 0.00003 -0.00002 0.00006 0.00001 -0.00004 0.00000 0.00001 0.00005 0.00049 0.00054 0.00044 0.00049 -0.00003 -0.00003 -0.00003 -0.00003 0.00004 0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00000 0.00003 0.00009 -0.00002 -0.00001 0.00001 0.00006 -0.00003 0.00010 -0.00004 -0.00001 -0.00014 0.00004 0.00004 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00006 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00004 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00010 -0.00005 -0.00023 -0.00001 0.00005 0.00012 -0.00013 -0.00004 0.00003 -0.00011 -0.00001 -0.00005 0.00006 0.00011 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00002 0.00005 0.00000 -0.00002 -0.00001 -0.00006 0.00007 -0.00003 0.00006 -0.00001 -0.00002 0.00002 -0.00005 0.00006 -0.00003 -0.00002 -0.00001 0.00003 0.00000 -0.00004 0.00004 0.00005 -0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00003 0.00001 -0.00001 -0.00004 0.00005 0.00000 -0.00012 0.00012 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00007 -0.00002 0.00009 0.00002 0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00037 0.00036 0.00032 0.00020 -0.00007 -0.00013 -0.00018 0.00016 0.00016 0.00016 -0.00017 -0.00008 -0.00015 -0.00009 -0.00020 0.00000 0.00005 -0.00006 -0.00013 -0.00007 -0.00018 -0.00008 0.00012 -0.00013 0.00006 -0.00019 0.00001 0.00001 0.00004 0.00000 0.00009 0.00012 0.00008 0.00019 0.00022 0.00018 -0.00008 -0.00015 -0.00017 -0.00020 -0.00026 -0.00029 -0.00002 -0.00008 -0.00011 -0.00061 -0.00064 -0.00080 -0.00084 0.00004 0.00008 0.00008 0.00011 -0.00002 -0.00009 -0.00006 -0.00012 -0.00023 -0.00021 -0.00050 -0.00048 -0.00003 -0.00003 -0.00007 -0.00007 0.00000 -0.00004 0.00006 0.00002 -0.00003 -0.00014 -0.00004 -0.00016 0.00003 -0.00002 0.00004 -0.00001 -0.00008 -0.00003 -0.00008 -0.00003 0.00010 0.00005 0.00014 0.00009 0.00000 0.00004 0.00011 0.00015 0.00067 0.00075 0.00056 0.00064 0.00001 0.00003 0.00006 0.00007 0.00004 0.00003 0.00000 -0.00001 -0.00005 -0.00003 -0.00007 -0.00005 2.82296 2.64931 2.41770 2.37441 2.62892 2.77724 2.59618 1.94536 2.37448 2.96463 2.90769 2.92687 2.09076 2.89566 2.09256 2.81141 2.08706 2.08587 2.08147 2.08441 2.08463 2.08802 2.70351 2.68701 2.82975 2.64011 2.06761 2.66091 2.06817 2.69456 2.68238 2.68897 2.06693 2.68360 2.06655 2.67295 2.84569 2.66286 2.06867 2.66735 2.06857 2.67293 2.06937 2.06997 2.09066 2.07683 2.09069 2.05875 2.06362 1.97181 1.98302 1.94666 1.80865 1.94319 1.88933 1.88470 1.93203 1.84687 1.86557 2.01405 1.85924 1.94179 2.10224 2.06237 2.11850 1.93179 1.91947 1.94129 1.89383 1.88950 1.88663 1.91853 1.94216 1.93173 1.88653 1.89028 1.89321 2.05780 2.16431 2.06106 2.14721 1.96126 2.17183 2.11590 2.05860 2.10868 2.11847 2.10569 2.05892 2.17395 2.02375 2.08423 2.09068 2.12329 2.06921 2.08399 2.08609 2.11311 2.01193 2.17500 2.09625 2.08337 2.14141 2.05837 2.10715 2.06286 2.11312 2.10783 2.06996 2.10533 2.09008 2.09365 2.09937 2.09261 2.09236 2.09820 2.17687 1.95158 2.15402 1.93845 1.83179 1.93819 1.91695 1.91965 1.91708 1.79456 -2.29473 -0.22350 0.02552 3.08887 3.13566 -0.00680 1.07823 -3.13443 -1.06387 0.51853 -2.66278 1.22379 -0.87283 -3.03739 -0.98985 -3.08647 1.03215 -3.01317 1.17339 -0.99117 -1.47816 1.67611 0.73730 -2.39161 2.80632 -0.32259 -3.00894 -0.91653 1.17297 1.03909 3.13150 -1.06219 -1.03270 1.05971 -3.13398 1.09993 -0.98939 -3.09589 -3.04066 1.15320 -0.95331 -0.92002 -3.00934 1.16734 0.12201 -3.01229 -3.03198 0.11690 -3.14012 0.00743 -0.00538 -3.14102 3.13379 0.00802 -0.00050 -3.12627 0.41650 -2.67068 -2.80463 0.39137 0.00610 -3.13395 3.14157 0.00152 0.00549 -3.13289 3.13168 -0.00670 -3.03544 0.11582 0.04999 -3.08194 3.06716 -0.06281 -0.02300 3.13022 3.13981 -0.00095 -0.00328 3.13914 3.13773 -0.00478 -0.00712 3.13355 -0.04124 3.11300 3.09115 -0.03780 0.94066 -2.24005 -2.19140 0.91107 -0.01356 3.14141 3.11607 -0.01214 0.00474 -3.12979 3.13343 -0.00111 0.02284 -3.12583 -3.13217 0.00233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000010 0.002749 0.000523 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.552739e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 4 5 5 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 26 26 26 8 13 9 13 19 26 25 46 25 8 9 10 27 11 28 12 29 30 31 32 33 34 14 15 16 17 35 18 36 20 21 19 37 19 38 22 25 23 39 24 40 24 41 42 43 44 45 1.4938 1.402 1.2794 1.2565 1.3911 1.4697 1.3738 1.0295 1.2565 1.5689 1.5387 1.5488 1.1064 1.5323 1.1073 1.4877 1.1044 1.1038 1.1015 1.103 1.1031 1.1049 1.4306 1.4219 1.4974 1.3971 1.0941 1.4081 1.0944 1.4259 1.4195 1.423 1.0938 1.4201 1.0936 1.4145 1.5059 1.4091 1.0947 1.4115 1.0946 1.4145 1.0951 1.0954 1.1063 1.099 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 19 25 8 8 8 9 9 10 1 1 1 7 7 11 2 2 7 7 7 7 29 29 30 8 8 8 32 32 33 9 9 14 1 1 3 12 12 17 12 12 18 13 13 20 14 14 19 15 15 19 4 4 17 16 16 22 16 16 23 20 20 24 21 21 24 22 22 23 5 5 6 4 4 4 43 43 44 1 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 25 25 25 26 26 26 26 26 26 13 26 46 9 10 27 10 27 27 7 11 28 11 28 28 7 12 12 29 30 31 30 31 31 32 33 34 33 34 34 14 15 15 3 16 16 17 35 35 18 36 36 20 21 21 19 37 37 19 38 38 17 18 18 22 25 25 23 39 39 24 40 40 24 41 41 23 42 42 6 20 20 43 44 45 44 45 45 117.9632 118.2393 112.9898 113.619 111.5331 103.6212 111.3439 108.2527 107.9834 110.7038 105.8185 106.8918 115.3931 106.5203 111.2568 120.4505 118.1647 121.3811 110.6838 109.9772 111.2314 108.5071 108.2575 108.0958 109.9246 111.2781 110.6836 108.0864 108.3066 108.4698 117.9036 124.0066 118.0886 123.029 112.3688 124.4383 121.2333 117.9495 120.8164 121.3795 120.6497 117.9648 124.5551 115.9549 119.418 119.7879 121.6555 118.5566 119.4056 119.5225 121.0716 115.2757 124.6206 120.1037 119.3683 122.7004 117.929 120.7309 118.1932 121.0725 120.7694 118.5976 120.629 119.7527 119.9568 120.286 119.8971 119.8836 120.2181 124.729 111.8183 123.4112 111.0639 104.953 111.0489 109.8336 109.9894 109.8413 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 13 8 8 26 26 19 19 19 46 46 9 9 9 10 10 10 27 27 27 8 8 10 10 27 27 8 8 8 9 9 9 27 27 27 1 1 1 7 7 7 28 28 28 2 2 7 7 9 9 15 15 9 9 14 14 1 1 3 3 12 12 35 35 12 12 36 36 13 13 21 21 13 13 20 20 14 14 37 37 15 15 38 38 16 16 25 25 16 16 22 22 16 16 39 39 20 20 40 40 21 21 41 1 1 1 1 1 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 8 8 8 13 13 19 19 26 26 26 25 25 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 25 25 25 25 23 23 23 23 24 24 24 24 24 24 24 7 11 28 3 16 17 18 43 44 45 6 20 1 11 28 1 11 28 1 11 28 2 12 2 12 2 12 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 15 14 15 17 35 17 35 18 36 18 36 20 21 20 21 19 37 19 37 19 38 19 38 22 25 22 25 23 39 23 39 4 18 4 18 4 17 4 17 24 40 24 40 5 6 5 6 24 41 24 41 23 42 23 42 22 42 22 102.8 -131.4991 -12.8239 1.451 176.983 179.6677 -0.3794 61.7689 -179.5987 -60.9648 29.7193 -152.5618 70.1266 -50.0045 -174.0183 -56.714 -176.8451 59.1412 -172.6346 67.2343 -56.7795 -84.6877 96.0275 42.2518 -137.033 160.8012 -18.4837 -172.4003 -52.5154 67.2063 59.5301 179.415 -60.8633 -59.1807 60.7042 -179.5741 63.0262 -56.6792 -177.372 -174.2058 66.0888 -54.604 -52.7122 -172.4176 66.8896 7.0256 -172.5547 -173.6737 6.7459 -179.9182 0.4209 -0.3125 -179.9734 179.5544 0.4643 -0.0252 -179.1154 23.8771 -153.0066 -160.665 22.4513 0.3516 -179.5598 180.0028 0.0913 0.315 -179.4988 179.4288 -0.385 -173.9162 6.644 2.8669 -176.5729 175.7337 -3.5974 -1.3201 179.3489 179.9024 -0.0527 -0.1834 179.8615 179.7727 -0.2766 -0.4165 179.5342 -2.3629 178.3593 177.1035 -2.1743 53.8572 -128.3886 -125.5902 52.164 -0.7773 179.9883 178.5343 -0.7001 0.2689 -179.3256 179.532 -0.0626 1.3116 -179.0953 -179.4566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 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376.1879 -52.6612 374.2469 155.0130 -195.9602 168.2097 -2016.3089 -1829.0261 -614.7060 22.1380 -85.0603 51.9896 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 AuxInfo=1/0/N:10,11,26,24,23,22,21,14,15,17,18,7,8,12,19,20,16,9,25,13,2,5,6,3,4,1/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,23.1,24.1/rA:46OO1O1OOO1CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s7;s8;s9;s1s3;s12;s12;s13;s14;s15;s4s17s18;s16;s16;s20;s21;s22s23;s5s6s20;s4;s7;s8;s10;s10;s10;s11;s11;s11;s14;s15;s17;s18;s21;s22;s23;s24;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.286840 0.000000 2.337634 5.141770 0.000000 8.343015 6.360129 10.183337 0.000000 2.753853 2.587610 4.107820 8.868122 0.000000 3.424973 3.513149 5.320961 8.771060 2.330871 0.000000 2.519907 2.449414 3.689001 6.716288 3.664436 4.916087 0.000000 1.493795 3.304079 2.800092 7.413349 3.784926 4.574882 1.568888 0.000000 3.156512 1.279392 4.902917 5.717867 3.474745 4.367759 1.538662 2.600621 0.000000 2.987178 2.916987 3.396650 7.929688 3.386310 5.257520 1.548816 2.577593 2.549715 0.000000 2.413971 3.878921 3.997960 6.712579 4.724268 4.817494 2.621288 1.532300 3.078080 3.972834 0.000000 4.367074 2.376352 6.170556 4.233766 4.836427 5.322198 2.639104 3.566226 1.487738 3.827970 3.485814 0.000000 1.401966 4.357225 1.256475 9.687233 3.099692 4.076930 3.437139 2.482123 4.328503 3.348972 3.567241 5.638607 0.000000 5.275974 2.768375 7.291612 3.667763 5.254033 5.342861 3.921471 4.742859 2.500445 4.976766 4.496659 1.430639 6.593522 0.000000 5.066246 3.692169 6.593234 3.747599 6.025886 6.559543 3.090631 3.918446 2.569321 4.362183 3.642748 1.421899 6.280124 2.446241 0.000000 2.409504 4.966525 2.439074 10.628185 3.004558 3.593401 4.676225 3.801117 5.267204 4.484185 4.670323 6.604427 1.497436 7.344403 7.431554 0.000000 6.525715 4.164230 8.532328 2.377066 6.638087 6.547974 5.099004 5.868768 3.798261 6.223018 5.392859 2.464006 7.874003 1.397081 2.825181 8.656776 0.000000 6.368475 4.841174 7.951526 2.489320 7.278810 7.590665 4.497807 5.232626 3.854152 5.749404 4.712021 2.467713 7.623895 2.829334 1.408096 8.743581 2.463448 0.000000 7.002623 5.028532 8.828922 1.391129 7.541187 7.584323 5.336398 6.078399 4.332149 6.553346 5.487540 2.845844 8.333257 2.439642 2.441934 9.291968 1.422955 1.420106 0.000000 2.887830 4.614538 3.721577 10.423622 2.385949 2.435238 5.041491 4.374481 5.217589 4.930515 5.074657 6.508683 2.587955 6.985953 7.542470 1.425867 8.299745 8.788291 9.124065 0.000000 3.645931 6.371144 2.874489 11.956113 4.325083 4.811827 5.883321 4.902348 6.621245 5.583730 5.728003 7.952697 2.473397 8.740108 8.694923 1.419450 10.038878 10.011728 10.624151 2.456861 0.000000 4.263109 5.825058 4.885890 11.575588 3.495799 3.038936 6.448826 5.756001 6.538248 6.294686 6.344209 7.784575 3.857230 8.126729 8.868605 2.451956 9.408907 10.072670 10.315442 1.414483 2.817441 0.000000 4.814844 7.289058 4.280660 12.973089 5.014174 5.146210 7.123318 6.171293 7.700899 6.809223 6.888353 9.024420 3.787345 9.673497 9.866745 2.458592 10.972037 11.156381 11.663045 2.840181 1.409122 2.446084 0.000000 5.060484 7.056718 5.114730 12.795561 4.681186 4.412657 7.364957 6.528524 7.664959 7.116540 7.149293 8.949190 4.328213 9.399633 9.942164 2.836468 10.685829 11.181385 11.520417 2.456804 2.442246 1.411498 1.414463 0.000000 2.731908 3.344496 4.301589 9.196130 1.373786 1.256526 4.369814 4.036702 4.148811 4.419589 4.651002 5.366308 3.092341 5.666828 6.544668 2.573094 6.982988 7.728296 7.917815 1.505885 3.858279 2.502754 4.344166 3.813222 0.000000 9.128244 7.441735 10.790081 1.469667 9.942382 9.940836 7.390455 8.034714 6.627078 8.623138 7.278254 5.154953 10.430254 4.893428 4.303094 11.489764 3.731218 2.896085 2.455583 11.428722 12.763295 12.634096 13.854514 13.791529 10.290487 0.000000 3.412762 3.305789 4.270785 6.349980 4.765864 5.955865 1.106377 2.122037 2.158223 2.163563 2.846621 2.694600 4.258819 4.113009 2.604274 5.609622 5.079917 3.959788 5.021801 6.086920 6.728424 7.498861 8.026086 8.361547 5.460354 6.830839 0.000000 2.102111 4.264374 2.284239 8.155858 4.494577 5.470655 2.162314 1.107333 3.513208 2.765346 2.191905 4.435805 2.492549 5.711086 4.547409 3.965321 6.783817 5.842821 6.844569 4.843934 4.820916 6.196137 6.183458 6.768621 4.788242 8.633092 2.372873 0.000000 4.035674 3.136820 4.441387 7.755031 3.988410 5.941787 2.197036 3.537047 2.804345 1.104430 4.803652 3.868916 4.429654 4.941640 4.352512 5.486559 6.113842 5.652615 6.419740 5.819184 6.584199 7.142054 7.765597 8.013099 5.168291 8.437129 2.502302 3.737528 0.000000 3.233736 3.972468 2.867653 8.695872 4.084971 5.957894 2.187541 2.760830 3.504735 1.103796 4.231715 4.698713 3.228794 5.944006 5.009621 4.485999 7.140244 6.387547 7.335002 5.222028 5.368270 6.564594 6.673278 7.193153 5.011516 9.262760 2.501359 2.491574 1.792219 0.000000 2.725811 2.705964 3.243706 8.472161 2.421242 4.505473 2.201736 2.896758 2.822018 1.101466 4.303699 4.266270 2.932729 5.211431 5.064326 3.774896 6.552674 6.445306 7.087028 4.059716 4.923074 5.368916 6.036948 6.228584 3.555238 9.297214 3.092429 3.227331 1.787517 1.785178 0.000000 2.673941 4.809290 3.937278 7.572696 5.234718 5.096345 3.559500 2.171765 4.127208 4.748258 1.103024 4.569146 3.560514 5.503921 4.676567 4.548143 6.348715 5.653886 6.417924 5.077721 5.407993 6.236541 6.524318 6.878889 4.933836 8.072848 3.788115 2.485601 5.675039 4.836766 4.990377 0.000000 2.640815 3.427135 4.666219 6.219238 4.448787 4.155664 2.944917 2.188996 2.831002 4.330999 1.103143 3.097244 3.972268 3.814794 3.544662 4.827713 4.713685 4.508697 5.014215 4.915883 6.005130 6.114600 7.030084 7.071897 4.249914 6.957851 3.348398 3.110104 5.084521 4.819471 4.501042 1.785804 0.000000 3.395613 4.354225 4.716781 6.104466 5.599029 5.798278 2.848846 2.182847 3.312813 4.300020 1.104928 3.333739 4.485135 4.436894 3.055835 5.695940 5.125923 3.994013 4.942047 6.146177 6.719584 7.436641 7.926396 8.236841 5.660001 6.492778 2.641089 2.587903 4.972450 4.514677 4.858187 1.789737 1.791673 0.000000 5.192341 2.394563 7.294111 4.547316 4.676234 4.630610 4.194433 4.966691 2.662578 5.059951 4.854391 2.170522 6.464012 1.094137 3.429290 7.014113 2.171436 3.923250 3.439254 6.467013 8.430016 7.506447 9.247368 8.837738 5.051412 5.863907 4.635935 6.003490 5.056164 6.099579 5.062607 5.807868 4.059135 5.025979 0.000000 4.865982 4.082529 6.058629 4.632642 6.157902 6.909310 2.759305 3.527529 2.827008 3.982712 3.406527 2.192304 5.942824 3.449138 1.094429 7.231058 3.919343 2.150768 3.422487 7.546986 8.402583 8.922970 9.657226 9.887108 6.722547 4.939126 1.946910 3.917208 4.028247 4.420304 4.844464 4.384503 3.646095 2.679023 4.346077 0.000000 7.326030 4.825763 9.420135 2.557120 7.191623 6.888453 6.067729 6.803360 4.679819 7.132691 6.292095 3.464248 8.679303 2.179928 3.918625 9.340521 1.093772 3.443589 2.170052 8.844865 10.735309 9.855060 11.579906 11.177767 7.464338 4.024811 6.128679 7.764086 7.002255 8.095110 7.363153 7.199491 5.509116 6.095406 2.531633 5.012587 0.000000 7.048340 5.810456 8.441516 2.782669 8.184314 8.550377 5.128601 5.785836 4.733656 6.357233 5.217090 3.451271 8.243623 3.922837 2.167076 9.451150 3.461098 1.093575 2.194455 9.613504 10.658498 10.924577 11.855721 11.973944 8.638159 2.593697 4.404273 6.237874 6.245831 6.859183 7.159330 6.071649 5.179955 4.331542 5.016666 2.460236 4.352913 0.000000 3.934639 6.868896 2.521832 12.250229 5.037088 5.716957 5.991160 4.951086 6.944278 5.652613 5.820296 8.255151 2.620922 9.179226 8.845013 2.163663 10.455174 10.173421 10.913300 3.438558 1.094697 3.911870 2.185472 3.442451 4.732202 12.952088 6.704965 4.624500 6.664152 5.229607 5.153341 5.429034 6.284258 6.716412 8.981999 8.422273 11.226786 10.727059 0.000000 4.924497 5.955599 5.843766 11.596152 3.728176 2.833650 6.958261 6.388269 6.813899 6.859142 6.874800 7.977290 4.742882 8.128868 9.158362 3.436994 9.369384 10.292499 10.386908 2.163618 3.912014 1.094639 3.442710 2.182871 2.669785 12.738599 8.036665 6.959093 7.622985 7.265989 5.897128 6.839849 6.482589 7.958829 7.396191 9.336366 9.699974 11.205293 5.006337 0.000000 5.763274 8.348143 4.932679 13.987277 6.076216 6.223965 8.049057 7.049657 8.715701 7.688866 7.755951 10.040477 4.646312 10.731009 10.828717 3.448678 12.023745 12.124169 12.677020 3.935198 2.173901 3.440344 1.095062 2.182238 5.438885 14.830468 8.902201 6.944714 8.644671 7.445251 6.956422 7.307068 7.969261 8.765078 10.328247 10.562133 12.647914 12.784382 2.520986 4.352027 0.000000 6.126873 7.985774 6.187785 13.693436 5.584449 5.124333 8.428090 7.601324 8.659896 8.170419 8.165535 9.920514 5.422899 10.289224 10.951372 3.931811 11.556258 12.165559 12.443123 3.445965 3.436662 2.175513 2.181774 1.095378 4.677387 14.725905 9.436593 7.856692 9.039128 8.263353 7.252198 7.864427 8.034835 9.260682 9.669409 10.934759 11.987039 12.979455 4.353187 2.514964 2.518019 0.000000 9.254938 7.512652 10.757555 2.133686 10.044755 10.293740 7.292211 8.079540 6.637978 8.407590 7.489643 5.215535 10.496356 5.131386 4.237031 11.631625 4.105679 2.888410 2.783706 11.646392 12.896028 12.906104 14.043624 14.045741 10.525421 1.106322 6.630700 8.593988 8.113108 9.000158 9.159249 8.339583 7.287283 6.654322 6.138954 4.737841 4.526346 2.391174 13.030275 13.060951 15.009773 15.013757 0.000000 10.128079 8.351481 11.847612 2.049701 10.858385 10.745673 8.444501 9.077628 7.611395 9.671656 8.275078 6.126866 11.450838 5.704055 5.365168 12.468318 4.425922 3.964946 3.323713 12.346707 13.753482 13.513436 14.811460 14.696482 11.171361 1.099013 7.915176 9.701754 9.465518 10.337477 10.314981 9.040259 7.895478 7.511989 6.596791 6.033864 4.476494 3.688009 13.972390 13.563602 15.797065 15.605005 1.804671 0.000000 8.835789 7.537833 10.445968 2.133515 9.936946 9.852386 7.245107 7.697460 6.628164 8.576508 6.799756 5.204867 10.124182 5.123237 4.226700 11.213875 4.098572 2.882121 2.777882 11.234471 12.431311 12.443692 13.538098 13.539542 10.192429 1.106343 6.644691 8.237044 8.513594 9.134110 9.277919 7.492284 6.548640 5.948589 6.130517 4.732096 4.519375 2.393467 12.569915 12.605571 14.479158 14.481732 1.812392 1.804773 0.000000 2.877171 1.587492 4.535928 7.897169 1.029459 2.544255 3.137484 3.559618 2.614158 3.080642 4.392026 3.908539 3.589203 4.265254 5.163204 3.807194 5.652929 6.372155 6.576975 3.264817 5.186511 4.404018 5.960961 5.638168 2.012908 8.994624 4.203037 4.408783 3.536501 3.982752 2.317505 5.082187 4.015121 5.146477 3.693636 5.400481 6.213673 7.312656 5.822952 4.544193 7.028841 6.538608 9.089475 9.898411 9.042486 0.000000 0.5307789 0.0890305 0.0830217 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= 282 282 283 283 283 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 15644 LenP2D= 48274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.97D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 280 280 280 281 281 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1223.41867907466 -1223.58093201731 -0.162252942655 -1223.69238441682 -0.111452399512 -1222.91012728489 0.782257131937 -1223.85738284992 -0.947255565030 -1223.92042965066 -0.063046800743 -1223.92460664886 -0.004176998197 -1223.92472971330 -0.000123064444 -1223.92476301083 -0.000033297528 -1223.92476845637 -0.000005445536 -1223.92469989394 0.000068562425 -1223.92470849464 -0.000008600703 -1223.92470499039 0.000003504252 -1223.92470885770 -0.000003867313 -1223.92470900063 -0.000000142923 -1223.92470900143 -0.000000000801 -1223.92470900168 -0.000000000251 -1223.92470900166 0.000000000021 -1223.92470900164 0.000000000020 -1223.92470900 19 1.219521846412e+03 -7.623603938785e+03 2.798472040510e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 402653184 MDV= 402467883 LenX= 402467883 LenY= 402377442 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.29716517e+00 -4.74742024e-01 -1.22544403e+00 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 8 8 8 8 8 8 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 -0.008678979 0.016175830 0.002745379 0.030025989 0.036848771 0.058483590 0.027450099 -0.062813950 0.001129557 -0.005016718 0.009141866 -0.005232341 -0.000491093 -0.013711572 0.028630835 -0.042216457 0.049949201 -0.020144590 -0.002361424 -0.014531628 0.007478623 -0.006453897 -0.004701842 -0.007779346 -0.032693257 -0.031521590 -0.051891601 0.007185750 -0.001098614 0.007522409 -0.004741123 0.004397723 -0.011418774 0.006955589 -0.000214275 0.005223410 -0.008557808 0.049047911 -0.001189923 0.011332807 0.009742771 0.007698378 0.000119929 -0.009737927 -0.000614627 0.001625140 -0.011675402 -0.000892081 0.001300709 -0.001267615 0.001312045 -0.004616275 -0.001347810 -0.000260241 0.005909873 0.010092622 -0.001019309 -0.009246985 0.007935901 0.001267270 0.003999506 -0.008156064 -0.002619494 -0.001855122 0.007678030 0.001282685 0.009367848 -0.002862889 -0.006441909 0.007142069 0.009382703 -0.000267223 0.034262301 -0.032640879 0.010967621 -0.000185061 0.013316551 -0.004085020 0.005205533 0.004658471 -0.002587094 -0.004487556 0.006304378 0.003327721 -0.003072486 -0.000255629 0.003999425 0.000377960 -0.004716990 -0.003143751 -0.000653822 -0.000253352 -0.000599911 0.003602376 -0.002983014 -0.002908933 -0.000059676 -0.001277152 0.001700445 -0.004338887 -0.004070205 0.000360434 -0.002700063 -0.002846110 -0.001074175 -0.000642094 -0.003301749 0.000752350 -0.001084866 0.002496668 -0.001758412 -0.005736102 -0.003067451 -0.001490491 -0.001008226 -0.001093551 0.000153636 -0.001036328 0.001045816 0.001017466 0.002519404 -0.000277076 -0.001869184 0.002139712 0.002204330 -0.000075423 -0.006563550 -0.004566570 0.004036336 -0.006752414 -0.004164026 -0.002166132 -0.002255602 -0.007366041 -0.004944754 0.006983278 -0.003898569 -0.012614876 0.062813950 0.014540639 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1223.95376826891 -1223.95379452930 -0.000026260392 -1223.95379441960 0.000000109703 -1223.95379462800 -0.000000208404 -1223.95379468623 -0.000000058232 -1223.95379469622 -0.000000009987 -1223.95379469652 -0.000000000301 -1223.95379469654 -0.000000000018 -1223.95379469655 -0.000000000009 -1223.95379470 9 1.218122515764e+03 -7.427058829633e+03 2.701005924412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 402653184 MDV= 402467883 LenX= 402467883 LenY= 402377442 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 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 V V V V V V V V V -18.823458 -18.803438 -18.775032 -18.760025 -18.758759 -18.736408 -10.030740 -10.012691 -10.008449 -9.997938 -9.974749 -9.973863 -9.942578 -9.935841 -9.935588 -9.932507 -9.932380 -9.929483 -9.928550 -9.927560 -9.917904 -9.916342 -9.915879 -9.914376 -9.898502 -9.887376 -1.005579 -0.999999 -0.978835 -0.965740 -0.929358 -0.899462 -0.804574 -0.791407 -0.753251 -0.720603 -0.706721 -0.703578 -0.693943 -0.680241 -0.665159 -0.607776 -0.604073 -0.589454 -0.582865 -0.567956 -0.547896 -0.531313 -0.525603 -0.510354 -0.491568 -0.484767 -0.458668 -0.450318 -0.440156 -0.438627 -0.437434 -0.426203 -0.422108 -0.414743 -0.408259 -0.403049 -0.399873 -0.392823 -0.388420 -0.384970 -0.381935 -0.376376 -0.371988 -0.366512 -0.358472 -0.355150 -0.349092 -0.344569 -0.337055 -0.332391 -0.327969 -0.327122 -0.315794 -0.315420 -0.311843 -0.304412 -0.297934 -0.292182 -0.282307 -0.260330 -0.255081 -0.241940 -0.239041 -0.234467 -0.228824 -0.225230 -0.223957 -0.199909 -0.113473 -0.086705 -0.063729 -0.055436 -0.020552 -0.012539 0.000294 0.019306 0.048459 0.061443 0.069455 0.078743 0.085617 0.096715 0.099977 0.103133 0.108800 0.118433 0.126200 0.127217 0.132760 0.134180 0.138984 0.142920 0.146814 0.147558 0.151807 0.157447 0.158351 0.165451 0.170368 0.173961 0.176490 0.183085 0.184193 0.187653 0.198220 0.200701 0.205874 0.209420 0.213082 0.217975 0.224117 0.229487 0.235539 0.243044 0.247976 0.257752 0.262037 0.265431 0.271428 0.275100 0.278225 0.283096 0.286584 0.291308 0.294928 0.303487 0.308778 0.311734 0.321205 0.323254 0.328914 0.330579 0.339211 0.344925 0.349864 0.351897 0.354051 0.360124 0.364234 0.367061 0.368699 0.374427 0.385117 0.390143 0.395521 0.397085 0.405735 0.406753 0.408043 0.413799 0.417135 0.421611 0.423911 0.427211 0.443860 0.450050 0.452810 0.455679 0.463430 0.467414 0.489700 0.495870 0.500931 0.505963 0.510380 0.518282 0.530309 0.538307 0.550434 0.563567 0.577615 0.580967 0.587426 0.602114 0.609781 0.614190 0.626224 0.631350 0.642336 0.650676 0.667329 0.681198 0.682022 0.694549 0.719527 0.724902 0.731570 0.736887 0.757109 0.763711 0.779840 0.781473 0.799921 0.815786 0.826670 0.850537 0.858180 0.862637 0.870826 0.890967 0.900317 0.905826 0.920458 0.931801 0.956859 0.957592 0.966614 0.986529 1.001362 1.003811 1.011538 1.019184 1.023609 1.027472 1.038605 1.045797 1.065854 1.080850 1.091283 1.102124 1.116554 1.117938 1.129079 1.142748 1.147866 1.169553 1.176385 1.187875 1.206447 1.210701 1.237405 1.239503 1.259578 1.277127 1.287776 1.299334 1.328497 1.332750 1.393681 1.417426 1.466414 1.473980 1.679256 1.695326 1.731289 1.759740 1.769296 1.835681 22.273033 22.287360 22.470921 22.488423 22.489603 22.520149 22.541333 22.547847 22.569761 22.570667 22.596697 22.620575 22.631460 22.667461 22.673131 22.686350 22.691401 22.700774 22.758451 22.778487 41.527508 41.530227 41.532982 41.554206 41.562453 41.597309 29.116191 29.115113 29.116257 29.115119 29.116862 29.117154 15.955904 15.956515 15.955904 15.956895 15.960004 15.958170 15.954108 15.953272 15.954063 15.953197 15.956491 15.954272 15.952976 15.954080 15.955775 15.954285 15.955709 15.954436 15.955659 15.955975 2.463806 2.549431 2.505474 2.607435 2.792025 2.835826 1.557287 1.530179 1.534620 1.687025 1.639651 1.639284 1.656933 1.508361 1.606609 1.692524 1.642417 1.591658 1.506183 1.562662 1.577384 1.656265 1.567536 1.289609 1.539357 1.578763 1.481572 1.553020 1.528070 1.203709 1.236194 1.500350 1.369952 1.436776 1.405862 1.558355 1.411784 1.696194 1.652190 1.455353 1.577081 1.744176 1.386037 1.352066 1.515993 1.641137 1.504985 1.341201 1.509002 1.443666 1.303634 1.373856 1.440826 1.462750 1.379813 1.959391 1.698890 2.116611 2.224200 2.184635 1.186913 1.710013 1.578886 2.194495 2.131319 2.185841 1.914720 2.387053 1.882193 1.857662 1.390214 1.658902 1.819899 2.113156 1.976362 1.928865 1.894590 1.697026 1.199661 1.539596 1.334851 1.532161 1.666851 1.709746 1.309407 1.455347 1.479343 1.444296 1.213943 1.314279 1.323208 1.377864 1.425985 1.198666 1.626136 1.328972 1.360416 1.601471 1.816447 1.491578 1.428470 1.354093 1.610470 1.101930 1.600060 1.553705 1.596054 1.131522 1.372081 1.436682 1.436623 1.473864 1.703778 1.588701 1.374845 1.690161 2.032026 1.521836 1.497300 1.521328 1.823719 1.909062 1.628669 1.580259 1.804158 1.609657 1.864657 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1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13239 0.85926 0.94563 0.92523 0.97911 1.18929 1.24819 0.17674 0.37535 0.45482 1.13242 0.85928 0.95833 0.88979 1.20631 1.17215 1.01951 0.38815 0.33527 0.34080 1.13252 0.85916 0.97270 0.86689 1.29597 1.04767 1.03480 0.44932 0.21526 0.38611 1.13234 0.85934 0.94741 0.89962 1.01204 1.17622 1.23974 0.19917 0.36521 0.41648 1.13228 0.85946 0.94236 0.89536 1.10284 1.23737 1.12871 0.29704 0.47239 0.37985 1.13254 0.85915 0.97622 0.86045 1.19579 1.03216 1.14324 0.40163 0.25453 0.38424 1.17430 0.81399 0.72410 0.59698 0.89299 0.86960 0.87027 0.10623 0.09316 0.05928 1.17450 0.81398 0.74531 0.57211 0.72823 0.90999 0.88321 0.01450 0.13501 0.04433 1.17466 0.81366 0.79019 0.40311 0.87818 0.86613 0.70015 -0.01225 0.06355 0.12340 1.17421 0.81428 0.72083 0.72881 0.91906 0.93005 0.86963 0.19320 0.22941 0.16121 1.17421 0.81430 0.72420 0.70822 0.91583 0.92712 0.88143 0.18101 0.21322 0.17087 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-0.219916 0.077268 -0.536575 0.208383 0.255869 0.223281 0.236018 0.274085 0.238893 0.249283 0.209246 0.290761 0.225365 0.262406 0.247135 0.270837 0.262463 0.236074 0.235425 0.228068 0.254777 0.228357 0.414875 0.00000 -2.57330237e+00 -1.27524831e+00 -1.12798040e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5407 -3.2414 -2.8670 7.8426 -93.7803 -158.4813 -154.3990 11.7247 6.0142 3.1920 41.7732 -22.9278 -18.8455 11.7247 6.0142 3.1920 -113.1879 45.5412 -68.3789 -13.8717 -5.4638 -115.9524 -11.4820 4.0597 -12.5512 2.4995 -10166.0338 -1981.2781 -961.2068 738.4071 247.5575 441.4183 -48.8999 -244.6413 -81.2278 -2632.4643 -2524.5541 -467.2861 63.4271 -99.7541 122.8293 0 -1223.9537947 5.022E-9 1.576E-5 31.0573874,-17.0462514,-14.011136,8.7170518,4.4714038,2.3731858 C01 [X(C20H20O6)] -2.5733024 -1.2752483 -1.1279804 @ 0.000035329 0.000027164 -0.000006385 -0.000011169 -0.000024404 -0.000007548 -0.000005420 0.000007932 -0.000017307 -0.000033933 0.000004918 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-0.000000455 -0.000003560 -0.000002995 -0.000000868 -0.000000579 0.000001628 -0.000000398 0.000005175 -0.000000177 -0.000002195 0.000000055 0.000002022 -0.000001639 0.000000998 0.000005896 0.000000649 0.000000837 0.000000890 -0.000001020 0.000002736 -0.000000943 0.000004665 -0.000000789 0.000000653 0.000001391 -0.000001949 0.000004383 -0.000000855 0.000001084 0.000000628 0.000000565 -0.000003172 0.000000489 -0.000000650 -0.000001851 -0.000002404 -0.000000533 0.000001970 -0.000001337 0.000001915 0.000003062 -0.000001773 0.000000603 0.000001870 -0.000001824 0.000014607 -0.000011131 336.21039999999977 AuxInfo=1/0/N:10,11,26,24,23,22,21,14,15,17,18,7,8,12,19,20,16,9,25,13,2,5,6,3,4,1/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,23.1,24.1/rA:46OO1O1OOO1CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s7;s8;s9;s1s3;s12;s12;s13;s14;s15;s4s17s18;s16;s16;s20;s21;s22s23;s5s6s20;s4;s7;s8;s10;s10;s10;s11;s11;s11;s14;s15;s17;s18;s21;s22;s23;s24;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000268140 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H20O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 336.21039999999977 0 1 AuxInfo=1/0/N:10,11,26,24,23,22,21,14,15,17,18,7,8,12,19,20,16,9,25,13,2,5,6,3,4,1/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,23.1,24.1/rA:46OO1O1OOO1CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s7;s8;s9;s1s3;s12;s12;s13;s14;s15;s4s17s18;s16;s16;s20;s21;s22s23;s5s6s20;s4;s7;s8;s10;s10;s10;s11;s11;s11;s14;s15;s17;s18;s21;s22;s23;s24;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10018.inp" -scrdir="/scratch/" chk=000268140-Freq.chk nprocshared=4 mem=3GB #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 000268140 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000259 0.000061 0.066813 0.018713 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.075913e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2283.9765878785 300 704 300 94 94 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 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3.997960 6.712578 4.724268 4.817494 2.621287 1.532299 3.078080 3.972834 0.000000 4.367074 2.376352 6.170557 4.233765 4.836427 5.322199 2.639104 3.566227 1.487739 3.827970 3.485813 0.000000 1.401965 4.357224 1.256475 9.687232 3.099692 4.076930 3.437139 2.482123 4.328502 3.348972 3.567240 5.638607 0.000000 5.275974 2.768375 7.291611 3.667763 5.254032 5.342861 3.921471 4.742859 2.500445 4.976766 4.496658 1.430639 6.593521 0.000000 5.066246 3.692169 6.593233 3.747600 6.025885 6.559543 3.090631 3.918445 2.569322 4.362182 3.642748 1.421898 6.280123 2.446242 0.000000 2.409504 4.966525 2.439075 10.628185 3.004558 3.593401 4.676226 3.801117 5.267204 4.484186 4.670324 6.604428 1.497437 7.344403 7.431554 0.000000 6.525715 4.164230 8.532327 2.377066 6.638087 6.547974 5.099004 5.868768 3.798261 6.223017 5.392858 2.464006 7.874002 1.397081 2.825181 8.656776 0.000000 6.368475 4.841174 7.951526 2.489320 7.278810 7.590666 4.497808 5.232626 3.854153 5.749404 4.712021 2.467713 7.623895 2.829334 1.408096 8.743582 2.463448 0.000000 7.002623 5.028532 8.828921 1.391129 7.541187 7.584323 5.336398 6.078398 4.332149 6.553346 5.487539 2.845843 8.333256 2.439642 2.441934 9.291968 1.422954 1.420105 0.000000 2.887830 4.614538 3.721577 10.423622 2.385949 2.435238 5.041492 4.374481 5.217589 4.930516 5.074657 6.508683 2.587955 6.985953 7.542470 1.425866 8.299746 8.788291 9.124065 0.000000 3.645931 6.371145 2.874490 11.956113 4.325083 4.811827 5.883322 4.902348 6.621245 5.583730 5.728003 7.952698 2.473398 8.740108 8.694923 1.419450 10.038879 10.011728 10.624151 2.456861 0.000000 4.263109 5.825058 4.885890 11.575588 3.495799 3.038936 6.448826 5.756001 6.538248 6.294687 6.344209 7.784575 3.857231 8.126729 8.868605 2.451955 9.408908 10.072671 10.315442 1.414483 2.817441 0.000000 4.814844 7.289058 4.280660 12.973089 5.014174 5.146211 7.123319 6.171294 7.700899 6.809223 6.888354 9.024421 3.787345 9.673496 9.866745 2.458592 10.972038 11.156382 11.663045 2.840181 1.409122 2.446084 0.000000 5.060484 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4.809290 3.937278 7.572697 5.234718 5.096346 3.559501 2.171766 4.127209 4.748258 1.103025 4.569147 3.560513 5.503921 4.676567 4.548143 6.348716 5.653887 6.417924 5.077721 5.407993 6.236541 6.524318 6.878889 4.933836 8.072849 3.788115 2.485602 5.675039 4.836765 4.990377 0.000000 2.640815 3.427135 4.666220 6.219238 4.448787 4.155665 2.944917 2.188996 2.831003 4.330999 1.103143 3.097244 3.972268 3.814794 3.544662 4.827714 4.713685 4.508697 5.014215 4.915883 6.005131 6.114600 7.030085 7.071898 4.249915 6.957850 3.348397 3.110105 5.084521 4.819471 4.501042 1.785804 0.000000 3.395613 4.354225 4.716781 6.104466 5.599029 5.798278 2.848846 2.182847 3.312814 4.300020 1.104928 3.333739 4.485135 4.436894 3.055835 5.695941 5.125923 3.994014 4.942047 6.146177 6.719585 7.436641 7.926397 8.236842 5.660002 6.492777 2.641089 2.587904 4.972450 4.514677 4.858187 1.789737 1.791673 0.000000 5.192341 2.394563 7.294111 4.547316 4.676234 4.630610 4.194434 4.966691 2.662578 5.059951 4.854391 2.170523 6.464012 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9.451150 3.461098 1.093574 2.194455 9.613504 10.658498 10.924577 11.855721 11.973944 8.638159 2.593696 4.404274 6.237874 6.245831 6.859183 7.159330 6.071649 5.179954 4.331542 5.016666 2.460236 4.352914 0.000000 3.934639 6.868896 2.521832 12.250229 5.037088 5.716957 5.991161 4.951086 6.944279 5.652614 5.820296 8.255152 2.620922 9.179226 8.845013 2.163663 10.455175 10.173422 10.913300 3.438558 1.094697 3.911870 2.185472 3.442451 4.732202 12.952088 6.704965 4.624500 6.664152 5.229607 5.153341 5.429034 6.284259 6.716412 8.981999 8.422273 11.226786 10.727059 0.000000 4.924496 5.955599 5.843766 11.596152 3.728176 2.833650 6.958261 6.388269 6.813898 6.859142 6.874800 7.977291 4.742882 8.128867 9.158362 3.436993 9.369385 10.292500 10.386907 2.163618 3.912014 1.094639 3.442709 2.182871 2.669785 12.738599 8.036665 6.959093 7.622985 7.265989 5.897128 6.839849 6.482589 7.958829 7.396191 9.336366 9.699974 11.205292 5.006337 0.000000 5.763273 8.348142 4.932679 13.987276 6.076215 6.223964 8.049057 7.049656 8.715701 7.688866 7.755950 10.040477 4.646312 10.731008 10.828716 3.448678 12.023744 12.124169 12.677020 3.935197 2.173900 3.440343 1.095061 2.182237 5.438884 14.830468 8.902201 6.944713 8.644670 7.445251 6.956422 7.307067 7.969260 8.765077 10.328247 10.562132 12.647913 12.784381 2.520986 4.352026 0.000000 6.126873 7.985774 6.187785 13.693436 5.584449 5.124333 8.428090 7.601324 8.659895 8.170420 8.165536 9.920515 5.422900 10.289224 10.951372 3.931811 11.556258 12.165560 12.443123 3.445965 3.436662 2.175513 2.181774 1.095378 4.677387 14.725905 9.436593 7.856692 9.039128 8.263353 7.252198 7.864427 8.034836 9.260683 9.669409 10.934760 11.987039 12.979455 4.353188 2.514963 2.518019 0.000000 9.254937 7.512651 10.757554 2.133686 10.044755 10.293740 7.292211 8.079540 6.637978 8.407589 7.489642 5.215534 10.496356 5.131386 4.237031 11.631625 4.105678 2.888410 2.783706 11.646392 12.896028 12.906104 14.043624 14.045741 10.525421 1.106322 6.630700 8.593988 8.113108 9.000158 9.159248 8.339584 7.287283 6.654322 6.138954 4.737841 4.526346 2.391174 13.030275 13.060951 15.009772 15.013757 0.000000 10.128079 8.351481 11.847612 2.049701 10.858386 10.745674 8.444501 9.077629 7.611396 9.671656 8.275078 6.126866 11.450837 5.704055 5.365169 12.468318 4.425922 3.964946 3.323714 12.346708 13.753483 13.513436 14.811461 14.696482 11.171361 1.099013 7.915177 9.701754 9.465519 10.337478 10.314981 9.040259 7.895478 7.511990 6.596792 6.033864 4.476494 3.688010 13.972390 13.563603 15.797065 15.605006 1.804671 0.000000 8.835789 7.537833 10.445967 2.133516 9.936946 9.852386 7.245106 7.697460 6.628164 8.576507 6.799755 5.204867 10.124181 5.123238 4.226700 11.213875 4.098572 2.882121 2.777882 11.234470 12.431311 12.443692 13.538098 13.539542 10.192429 1.106343 6.644691 8.237044 8.513594 9.134110 9.277919 7.492284 6.548639 5.948588 6.130517 4.732096 4.519375 2.393467 12.569915 12.605571 14.479157 14.481732 1.812392 1.804774 0.000000 2.877171 1.587492 4.535928 7.897169 1.029458 2.544255 3.137485 3.559619 2.614158 3.080642 4.392026 3.908539 3.589203 4.265253 5.163204 3.807194 5.652930 6.372156 6.576975 3.264817 5.186511 4.404018 5.960961 5.638168 2.012908 8.994625 4.203037 4.408783 3.536501 3.982752 2.317505 5.082187 4.015122 5.146477 3.693637 5.400481 6.213674 7.312656 5.822952 4.544192 7.028840 6.538608 9.089475 9.898411 9.042486 0.000000 C20H20O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 AuxInfo=1/0/N:10,11,26,24,23,22,21,14,15,17,18,7,8,12,19,20,16,9,25,13,2,5,6,3,4,1/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,23.1,24.1/rA:46OO1O1OOO1CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s7;s8;s9;s1s3;s12;s12;s13;s14;s15;s4s17s18;s16;s16;s20;s21;s22s23;s5s6s20;s4;s7;s8;s10;s10;s10;s11;s11;s11;s14;s15;s17;s18;s21;s22;s23;s24;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5307789 0.0890305 0.0830217 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= 19306 NPrTT= 99396 LenC2= 15644 LenP2D= 48274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.97D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 280 280 281 282 282 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1223.45776952185 -1223.59765629865 -0.139886776803 -1223.64781753563 -0.050161236982 -1223.05975648157 0.588061054065 -1223.91570752761 -0.855951046047 -1223.94295208967 -0.027244562054 -1223.95283545708 -0.009883367416 -1223.95367159062 -0.000836133539 -1223.95370796466 -0.000036374040 -1223.95371804306 -0.000010078393 -1223.95381341703 -0.000095373978 -1223.95382004710 -0.000006630062 -1223.95381499553 0.000005051565 -1223.95382139616 -0.000006400627 -1223.95382168251 -0.000000286351 -1223.95382168556 -0.000000003050 -1223.95382168577 -0.000000000212 -1223.95382168585 -0.000000000080 -1223.95382168585 0.000000000001 -1223.95382169 19 1.218122178635e+03 -7.427057827015e+03 2.701005238816e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 402653184 MDV= 402467387 LenX= 402467387 LenY= 402376946 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652420 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 8.67D+02 1.92D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 3.15D+02 2.83D+00. 138 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 9.65D-01 1.06D-01. 138 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 4.68D-04 1.65D-03. 99 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 9.88D-08 2.47D-05. 12 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 1.10D-11 2.92D-07. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 3.66D-15 3.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 666 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 394.558 1.328 225.957 14.265 -2.816 143.328 652.107 -2.980 505.986 54.872 -13.386 250.417 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8513.600S Thu Mar 1 21:05:29 2018 -18.82346 -18.80345 -18.77503 -18.76002 -18.75876 -18.73641 -10.03075 -10.01270 -10.00845 -9.99794 -9.97476 -9.97386 -9.94258 -9.93585 -9.93559 -9.93252 -9.93239 -9.92948 -9.92856 -9.92756 -9.91792 -9.91636 -9.91589 -9.91439 -9.89851 -9.88738 -1.00558 -1.00000 -0.97884 -0.96574 -0.92936 -0.89946 -0.80457 -0.79142 -0.75326 -0.72060 -0.70672 -0.70358 -0.69395 -0.68024 -0.66516 -0.60778 -0.60408 -0.58946 -0.58286 -0.56796 -0.54790 -0.53132 -0.52561 -0.51035 -0.49157 -0.48477 -0.45867 -0.45032 -0.44016 -0.43863 -0.43744 -0.42621 -0.42211 -0.41475 -0.40826 -0.40305 -0.39987 -0.39283 -0.38842 -0.38497 -0.38194 -0.37638 -0.37199 -0.36652 -0.35847 -0.35515 -0.34909 -0.34457 -0.33706 -0.33240 -0.32798 -0.32713 -0.31580 -0.31543 -0.31185 -0.30441 -0.29794 -0.29219 -0.28231 -0.26033 -0.25508 -0.24194 -0.23904 -0.23447 -0.22883 -0.22523 -0.22396 -0.19991 -0.11347 -0.08671 -0.06373 -0.05544 -0.02055 -0.01255 0.00029 0.01931 0.04845 0.06143 0.06945 0.07873 0.08560 0.09670 0.09997 0.10311 0.10877 0.11841 0.12619 0.12721 0.13274 0.13417 0.13898 0.14291 0.14681 0.14756 0.15181 0.15744 0.15833 0.16545 0.17036 0.17396 0.17648 0.18308 0.18417 0.18764 0.19820 0.20069 0.20586 0.20940 0.21307 0.21796 0.22408 0.22945 0.23549 0.24301 0.24791 0.25771 0.26202 0.26540 0.27137 0.27507 0.27820 0.28309 0.28654 0.29121 0.29488 0.30346 0.30875 0.31172 0.32117 0.32322 0.32890 0.33058 0.33918 0.34491 0.34983 0.35190 0.35404 0.36010 0.36421 0.36706 0.36865 0.37441 0.38509 0.39014 0.39551 0.39707 0.40572 0.40677 0.40804 0.41378 0.41710 0.42160 0.42385 0.42718 0.44386 0.45003 0.45279 0.45566 0.46339 0.46737 0.48966 0.49586 0.50094 0.50595 0.51035 0.51828 0.53028 0.53826 0.55043 0.56354 0.57762 0.58098 0.58741 0.60212 0.60978 0.61421 0.62625 0.63135 0.64239 0.65073 0.66737 0.68119 0.68202 0.69456 0.71952 0.72492 0.73157 0.73689 0.75710 0.76370 0.77985 0.78143 0.79990 0.81577 0.82666 0.85054 0.85817 0.86262 0.87081 0.89096 0.90029 0.90581 0.92045 0.93179 0.95684 0.95758 0.96658 0.98652 1.00131 1.00379 1.01153 1.01918 1.02368 1.02747 1.03859 1.04578 1.06584 1.08084 1.09127 1.10211 1.11656 1.11791 1.12903 1.14272 1.14783 1.16954 1.17636 1.18785 1.20640 1.21070 1.23738 1.23948 1.25954 1.27710 1.28772 1.29931 1.32848 1.33271 1.39365 1.41741 1.46642 1.47400 1.67924 1.69531 1.73128 1.75974 1.76929 1.83566 22.27302 22.28735 22.47092 22.48842 22.48960 22.52014 22.54132 22.54784 22.56975 22.57066 22.59668 22.62056 22.63145 22.66745 22.67312 22.68634 22.69139 22.70077 22.75845 22.77847 41.52751 41.53022 41.53298 41.55420 41.56245 41.59730 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O O 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 -0.285859 -0.302010 -0.260283 -0.247573 -0.447643 -0.239946 -0.201202 -0.021416 0.199250 -0.740546 -0.710354 0.310169 0.208011 -0.320520 -0.357101 0.134160 -0.349177 -0.373584 0.326526 0.249529 -0.351917 -0.364895 -0.226127 -0.219882 0.077270 -0.536592 0.208461 0.255972 0.223262 0.235997 0.274070 0.238885 0.249276 0.209246 0.290738 0.225359 0.262407 0.247137 0.270842 0.262475 0.236080 0.235423 0.228063 0.254780 0.228366 0.414875 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 25 26 O O O O O O C C C C C C C C C C C C C C C C C C C C -0.285859 -0.302010 -0.260283 -0.247573 -0.032767 -0.239946 0.007259 0.234556 0.199250 -0.007217 -0.012947 0.310169 0.208011 -0.029782 -0.131743 0.134160 -0.086771 -0.126447 0.326526 0.249529 -0.081075 -0.102420 0.009953 0.015541 0.077270 0.174616 0.00000 -2.52836436e+00 -1.62178060e+00 -7.04914668e-01 3.94558435e+02 1.32797841e+00 2.25957247e+02 1.42653743e+01 -2.81597486e+00 1.43328032e+02 -6.4721 -2.5825 -0.0010 -0.0008 -0.0006 8.0611 13.3905 31.9883 36.5461 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7526 31.9265 36.5227 43.5861 62.7452 77.7851 86.3495 102.9521 114.3627 134.4559 143.4153 152.9831 167.4674 174.8860 208.8681 216.4726 218.9619 222.4576 226.9413 235.3592 259.0839 271.4029 298.7194 309.3648 327.1409 361.8929 368.9329 395.2003 412.2707 414.7367 447.1775 464.0963 481.1863 502.4089 513.5653 518.9288 564.4428 607.2316 627.7987 631.0773 651.4789 671.7712 683.0803 704.4645 725.1175 754.7881 771.5488 773.2612 783.4271 789.6250 809.0071 810.8219 818.8927 860.9851 867.0162 890.3903 903.5957 944.7836 957.9557 976.5869 980.4628 983.0790 998.2831 1002.9414 1003.7809 1023.0953 1031.3025 1039.4803 1042.1366 1089.8880 1093.3127 1106.3071 1110.0273 1119.8596 1146.2756 1148.0279 1156.0592 1175.2395 1183.7270 1220.8239 1238.8977 1245.1287 1249.2024 1262.5282 1276.8984 1293.3374 1309.9872 1327.1963 1364.6453 1379.9989 1380.5895 1397.8452 1399.6776 1406.2538 1434.2905 1434.9242 1437.2408 1458.5630 1468.6972 1470.6759 1472.9099 1475.0474 1478.6962 1494.3942 1499.3263 1529.8835 1572.7681 1574.9040 1602.8875 1612.1942 1619.0092 1619.3513 2894.2525 2971.3585 2995.3783 2997.8325 3009.0859 3021.1645 3064.9242 3092.3607 3092.6879 3103.2442 3112.9282 3135.0955 3136.7131 3145.0412 3149.0693 3160.1277 3161.2524 3170.0897 3172.0022 3179.1941 5.9656 3.7157 8.5245 5.3905 4.3419 4.6831 5.1646 6.1355 5.3801 4.9668 3.8319 7.3636 4.3093 5.9097 1.1830 1.6996 2.2423 1.4131 1.7589 3.9430 3.3901 5.2903 5.0372 4.5504 6.2134 5.5604 3.9204 6.4803 2.9966 4.1640 5.1065 4.1373 5.1727 3.6546 4.3169 3.2076 4.3098 5.3206 6.6819 6.6489 6.7015 5.4167 3.9169 4.3226 3.4901 6.1457 4.0601 4.6792 2.5853 1.8287 2.3063 2.2150 2.4055 1.7507 2.8886 1.2022 1.4670 1.4262 3.9280 1.4027 7.8141 1.4414 2.1804 1.3510 1.4534 4.6137 2.6788 2.6644 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