Gaussian 09 GINC-KIMIK2076 CBGUSER 000182796 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.2294999999998 0 1 AuxInfo=1/0/N:23,24,21,22,15,20,6,7,8,9,10,12,16,19,17,18,13,11,14,5,4,2,3,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:46ONNNN2CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s2;s3s6;s3s7;s2;s4;s1s10;s11;s5s13;s11;s13;s16;s17;s14s18;s5s15;s17;s18;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s12;s16;s15;s19;s20;s1;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31433.inp" -scrdir="/scratch/" chk=000182796.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 000182796 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 14 14 14 14 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 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 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 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 R48 R49 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 12 42 6 7 10 4 8 9 11 35 14 20 8 25 26 9 27 28 29 30 31 32 12 33 34 13 15 36 37 14 16 19 20 39 17 38 18 21 19 22 40 41 23 43 24 44 24 45 46 1.4335 0.9762 1.5005 1.5005 1.4963 1.4287 1.5087 1.5081 1.4245 1.032 1.4047 1.3229 1.5401 1.1114 1.1129 1.54 1.1123 1.1116 1.1117 1.1117 1.1131 1.1113 1.5403 1.1113 1.1108 1.4629 1.3768 1.1036 1.1055 1.4386 1.4004 1.406 1.4332 1.0888 1.4025 1.0908 1.4337 1.4455 1.3993 1.4466 1.0924 1.0987 1.3622 1.0888 1.3618 1.0896 1.4393 1.0887 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 12 6 6 7 4 4 8 3 3 11 14 2 2 2 8 8 25 2 2 2 9 9 27 3 3 3 6 6 29 3 3 3 7 7 31 2 2 2 12 12 33 4 4 13 1 1 1 10 10 36 11 11 14 5 5 13 11 11 20 13 13 17 16 16 18 17 17 19 14 14 18 5 5 15 17 17 23 18 18 24 21 21 24 22 22 23 1 2 2 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 42 7 10 10 8 9 9 11 35 35 20 8 25 26 25 26 26 9 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 12 33 34 33 34 34 13 15 15 10 36 37 36 37 37 14 16 16 13 19 19 20 39 39 17 38 38 18 21 21 19 22 22 18 40 40 15 41 41 23 43 43 24 44 44 24 45 45 23 46 46 110.7953 109.4699 111.096 111.2052 111.8425 107.6662 110.0925 114.8648 115.7114 114.6327 118.253 109.19 108.5652 112.9427 109.1689 109.7044 107.1903 109.2224 112.9599 108.4772 109.7951 108.887 107.4054 108.609 113.1381 108.166 109.6925 109.4151 107.7596 108.6983 107.8309 112.9725 109.8885 110.129 107.267 107.6879 114.1344 110.0493 109.8255 109.2823 105.7997 117.5969 122.9012 119.3117 109.3629 110.1639 102.89 112.011 112.5101 109.524 116.9214 124.2676 118.8106 122.1283 117.7747 120.097 119.3916 121.2688 119.339 121.2846 120.061 118.6527 119.6369 121.5954 118.7677 119.6085 118.7101 121.6813 120.5617 118.6937 120.7444 123.9922 117.0709 118.9367 120.7191 118.0692 121.2117 120.6861 117.8689 121.4451 120.522 121.3654 118.1126 120.595 121.3076 118.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D128 42 42 42 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 8 8 9 9 4 4 4 9 9 9 4 4 4 8 8 8 3 3 35 35 20 20 14 14 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 2 2 2 33 33 33 34 34 34 4 4 15 15 4 4 13 13 11 11 16 16 11 11 14 14 5 5 13 13 11 11 39 39 13 13 38 38 16 16 21 21 16 16 18 18 17 17 22 22 17 17 19 19 17 17 43 43 18 18 44 44 21 21 45 45 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 12 12 12 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 14 14 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 10 36 37 8 25 26 8 25 26 9 27 28 9 27 28 12 33 34 12 33 34 11 35 11 35 6 29 30 6 29 30 7 31 32 7 31 32 13 15 13 15 13 19 15 41 3 29 30 3 29 30 3 29 30 3 31 32 3 31 32 3 31 32 1 36 37 1 36 37 1 36 37 14 16 14 16 20 39 20 39 5 19 5 19 17 38 17 38 18 40 18 40 5 41 5 41 18 21 18 21 19 22 19 22 23 43 23 43 14 40 14 40 24 44 24 44 24 45 24 45 23 46 23 46 22 46 22 46 -69.549 53.9719 170.6682 61.4145 -179.6614 -60.9291 -175.3835 -56.4594 62.273 -61.2992 61.1959 -179.8513 175.5634 -61.9415 57.0112 85.091 -37.1152 -155.8734 -152.7088 85.0849 -33.6732 103.3083 -33.8316 -135.6216 87.2385 179.9381 57.8955 -61.4007 60.2846 -61.7581 178.9458 177.6349 58.5481 -59.8123 -60.2055 -179.2923 62.3474 -163.5001 21.5529 -25.8936 159.1594 0.0672 -179.9989 -0.3305 179.8455 -60.3656 63.752 -178.2365 -178.9135 -54.7959 63.2157 63.9022 -171.9802 -53.9686 60.1803 177.9692 -64.0756 -64.1914 53.5975 171.5527 178.4765 -63.7346 54.2206 178.7563 56.3335 -67.5658 -56.411 -178.8339 57.2669 59.2318 -63.191 172.9097 -174.9293 4.8308 0.2057 179.9657 174.4155 -5.2856 -0.4486 179.8503 -0.0073 -179.9397 -179.781 0.2866 179.9326 -0.5556 -0.3115 179.2002 179.9676 0.1008 -0.0971 -179.9639 0.5358 -179.6433 -179.7572 0.0637 0.1464 -179.9472 -179.3721 0.5344 0.0499 -179.9943 -179.8592 0.0966 -179.9953 -0.0948 -0.0881 179.8125 -0.0715 179.7926 179.974 -0.1618 -0.0412 179.993 179.9136 -0.0522 0.0216 179.9733 -179.8758 0.0759 -0.0262 -179.9843 179.9385 -0.0197 0.0368 179.9963 -179.9165 0.043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 273 276 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= 17766 NPrTT= 90670 LenC2= 14095 LenP2D= 43884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.73D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00242 0.00440 0.00504 0.00661 0.00757 0.00817 0.01013 0.01422 0.01452 0.01473 0.01632 0.01663 0.01686 0.01726 0.01749 0.01846 0.01879 0.01887 0.01921 0.01964 0.02027 0.02046 0.02057 0.02067 0.02077 0.02078 0.02182 0.02273 0.02328 0.02338 0.02529 0.04196 0.04311 0.04496 0.04750 0.04870 0.05303 0.05437 0.05586 0.05858 0.06059 0.06272 0.07435 0.08567 0.08710 0.08775 0.08850 0.08944 0.09270 0.09461 0.11898 0.12496 0.12724 0.13921 0.14361 0.15381 0.15790 0.15991 0.15997 0.16000 0.16000 0.16002 0.16010 0.16023 0.16408 0.16660 0.17190 0.18684 0.20452 0.21082 0.22000 0.22059 0.22429 0.22508 0.23066 0.23391 0.23983 0.24280 0.24578 0.24997 0.25053 0.26342 0.27296 0.28650 0.28958 0.29236 0.29834 0.31498 0.31957 0.32299 0.32308 0.32362 0.32415 0.32429 0.32448 0.32487 0.32490 0.32555 0.32661 0.33122 0.33201 0.33338 0.33830 0.34534 0.34700 0.34870 0.34909 0.34956 0.34976 0.35001 0.35148 0.35611 0.36719 0.37063 0.37389 0.38925 0.39733 0.40660 0.41355 0.41547 0.43212 0.43577 0.44501 0.44910 0.46478 0.48362 0.48904 0.50309 0.51606 0.52321 0.59107 RFO step: Lambda=-1.15535015D-07. 1 2 3 0.00159611 0.00000190 0.00000000 0.00001307 0.00001306 0.00001306 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 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 D128 2.77966 1.87180 2.80598 2.80413 2.80267 2.68403 2.81564 2.81907 2.62830 1.94050 2.64285 2.54298 2.90555 2.08639 2.11445 2.90656 2.11432 2.08877 2.11140 2.08471 2.08539 2.11102 2.91779 2.11105 2.09481 2.76168 2.65362 2.09605 2.08304 2.76435 2.67196 2.67317 2.69803 2.06329 2.68170 2.07516 2.75495 2.72156 2.67557 2.72386 2.06960 2.07434 2.63081 2.07321 2.62989 2.07169 2.71894 2.07031 2.07032 1.90443 1.92024 1.97150 1.98029 1.94622 1.94829 1.94752 2.12031 2.05797 2.09959 2.03064 1.92798 1.91203 1.94161 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1.94729 2.12010 2.05787 2.09954 2.03067 1.92805 1.91201 1.94165 1.89937 1.90012 1.88160 1.92325 1.95293 1.90248 1.89645 1.90208 1.88572 1.90907 1.94058 1.88743 1.90199 1.92653 1.89836 1.91099 1.88741 1.93879 1.92553 1.90181 1.89940 1.95156 1.96636 1.88458 1.89748 1.89510 1.86558 2.08800 2.13039 2.06479 1.94807 1.95353 1.81598 1.91136 1.94098 1.89179 2.04361 2.16280 2.07677 2.15342 2.05239 2.07737 2.08578 2.08762 2.10979 2.12712 2.11564 2.04042 2.07881 2.13057 2.07380 2.07688 2.07280 2.13351 2.12941 2.04454 2.10923 2.18808 2.02186 2.07324 2.10933 2.07437 2.09949 2.10920 2.07019 2.10380 2.10043 2.09874 2.08401 2.10080 2.09871 2.08367 -1.14265 1.00672 3.04579 1.03670 3.12886 -1.07570 -3.01424 -0.92208 1.15654 -1.03675 1.07529 -3.12332 3.01894 -1.15221 0.93237 1.38545 -0.75785 -2.81399 -2.69716 1.44273 -0.61342 2.14698 -1.10862 -1.94486 1.08273 -3.09228 1.08951 -0.99351 0.99888 -1.10251 3.09765 3.08962 0.99096 -1.09226 -1.00284 -3.10150 1.09846 3.09163 -0.05301 0.06673 -3.07791 0.00148 -3.13991 0.00288 -3.14063 -1.00737 1.11744 -3.08205 -3.10712 -0.98231 1.10139 1.12955 -3.02882 -0.94512 1.01148 3.08671 -1.11222 -1.13399 0.94123 3.02549 3.09830 -1.10967 0.97460 -3.08122 1.02879 -1.06166 -0.89921 -3.07239 1.12035 1.12444 -1.04874 -3.13919 -3.13950 -0.00042 0.00503 -3.13908 -3.13983 0.00103 -0.00124 3.13962 -0.00538 3.13601 3.13860 -0.00320 -3.13499 0.01043 0.00404 -3.13372 3.14131 0.00025 -0.00010 -3.14115 -0.00303 3.14053 3.13930 -0.00033 -0.00156 3.13936 3.13636 -0.00591 -0.00178 3.14035 3.14047 -0.00059 -3.14005 0.00090 0.00086 -3.14137 0.00258 -3.13957 -3.13957 0.00147 -0.00008 -3.14140 -3.14112 0.00074 -0.00046 3.14100 -3.14141 0.00006 0.00050 -3.14111 -3.14137 0.00020 -0.00023 3.14138 3.14149 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000015 0.005964 0.001597 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.157526e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 12 42 6 7 10 4 8 9 11 35 14 20 8 25 26 9 27 28 29 30 31 32 12 33 34 13 15 36 37 14 16 19 20 39 17 38 18 21 19 22 40 41 23 43 24 44 24 45 46 1.4709 0.9905 1.4849 1.4839 1.4831 1.4203 1.49 1.4918 1.3908 1.0269 1.3985 1.3457 1.5376 1.1041 1.1189 1.5381 1.1189 1.1053 1.1173 1.1032 1.1035 1.1171 1.544 1.1171 1.1085 1.4614 1.4042 1.1092 1.1023 1.4628 1.4139 1.4146 1.4277 1.0918 1.4191 1.0981 1.4579 1.4402 1.4158 1.4414 1.0952 1.0977 1.3922 1.0971 1.3917 1.0963 1.4388 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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 12 6 6 7 4 4 8 3 3 11 14 2 2 2 8 8 25 2 2 2 9 9 27 3 3 3 6 6 29 3 3 3 7 7 31 2 2 2 12 12 33 4 4 13 1 1 1 10 10 36 11 11 14 5 5 13 11 11 20 13 13 17 16 16 18 17 17 19 14 14 18 5 5 15 17 17 23 18 18 24 21 21 24 22 22 23 1 2 2 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 42 7 10 10 8 9 9 11 35 35 20 8 25 26 25 26 26 9 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 12 33 34 33 34 34 13 15 15 10 36 37 36 37 37 14 16 16 13 19 19 20 39 39 17 38 38 18 21 21 19 22 22 18 40 40 15 41 41 23 43 43 24 44 44 24 45 45 23 46 46 109.1158 110.0214 112.9585 113.4621 111.5105 111.6288 111.5844 121.4849 117.9127 120.2976 116.347 110.4649 109.5513 111.2461 108.829 108.8712 107.8069 110.1895 111.893 109.0041 108.662 108.9829 108.0444 109.384 111.1906 108.1475 108.9663 110.382 108.766 109.4936 108.136 111.0793 110.3344 108.9614 108.8301 111.7977 112.6639 107.9796 108.7259 108.5886 106.893 119.6312 122.0641 118.3044 111.6303 111.9281 104.0471 109.5057 111.2054 108.3911 117.0908 123.9167 118.9924 123.3828 117.5931 119.0241 119.5056 119.6099 120.8845 121.873 121.2164 116.9102 119.1083 122.0714 118.8203 118.9941 118.7634 122.2425 122.0076 117.1393 120.8531 125.3685 115.8404 118.791 120.8552 118.8554 120.2894 120.8472 118.6163 120.5364 120.3463 120.247 119.4068 120.3676 120.2453 119.3871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D127 42 42 42 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 8 8 9 9 4 4 4 9 9 9 4 4 4 8 8 8 3 3 35 35 20 20 14 14 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 2 2 2 33 33 33 34 34 34 4 4 15 15 4 4 13 13 11 11 16 16 11 11 14 14 5 5 13 13 11 11 39 39 13 13 38 38 16 16 21 21 16 16 18 18 17 17 22 22 17 17 19 19 17 17 43 43 18 18 44 44 21 21 45 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 12 12 12 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 14 14 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 10 36 37 8 25 26 8 25 26 9 27 28 9 27 28 12 33 34 12 33 34 11 35 11 35 6 29 30 6 29 30 7 31 32 7 31 32 13 15 13 15 13 19 15 41 3 29 30 3 29 30 3 29 30 3 31 32 3 31 32 3 31 32 1 36 37 1 36 37 1 36 37 14 16 14 16 20 39 20 39 5 19 5 19 17 38 17 38 18 40 18 40 5 41 5 41 18 21 18 21 19 22 19 22 23 43 23 43 14 40 14 40 24 44 24 44 24 45 24 45 23 46 23 46 22 46 22 -65.3445 57.8062 174.6342 59.4113 179.2852 -61.6197 -172.6679 -52.794 66.3011 -59.413 61.598 -178.9644 172.9448 -66.0443 53.3934 79.3886 -43.4103 -161.2228 -154.5111 82.69 -35.1226 122.8767 -63.4471 -111.5578 62.1184 -177.1965 62.4103 -56.9412 57.2134 -63.1798 177.4687 177.0362 56.7813 -62.5755 -57.4391 -177.6941 62.9491 177.1931 -2.9865 3.6658 -176.5138 0.0781 -179.8987 0.1583 -179.9164 -57.7125 64.0303 -176.5912 -178.0203 -56.2775 63.1011 64.7209 -173.5363 -54.1578 57.9429 176.8463 -63.7282 -64.9811 53.9223 173.3477 177.5073 -63.5893 55.8361 -176.5266 58.9558 -60.8099 -51.5137 -176.0313 64.203 64.4448 -60.0728 -179.8385 -179.8818 -0.0179 0.291 -179.845 -179.9091 0.055 -0.0863 179.8777 -0.2997 179.6767 179.8294 -0.1942 -179.6195 0.6014 0.242 -179.5371 179.9776 0.0041 -0.0002 -179.9737 -0.1556 179.9211 179.8808 -0.0425 -0.0935 179.8674 179.6946 -0.3444 -0.1035 179.928 179.9342 -0.0343 -179.9116 0.0509 0.0495 -179.988 0.1488 -179.8787 -179.8839 0.0886 -0.0043 -179.9886 -179.9717 0.044 -0.0258 179.9667 -179.9878 0.0048 0.0288 -179.9704 -179.9872 0.0137 -0.014 179.9852 179.9934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2294999999998 AuxInfo=1/0/N:23,24,21,22,15,20,6,7,8,9,10,12,16,19,17,18,13,11,14,5,4,2,3,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:46ONNNN2CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s2;s3s6;s3s7;s2;s4;s1s10;s11;s5s13;s11;s13;s16;s17;s14s18;s5s15;s17;s18;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s12;s16;s15;s19;s20;s1;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.717279 0.000000 6.565896 2.893575 0.000000 7.875254 4.207366 1.428678 0.000000 11.327311 7.845312 5.078031 4.271557 0.000000 4.411265 1.500536 2.476064 3.764231 6.984615 0.000000 4.844792 1.500461 2.476897 3.725599 7.250335 2.450284 0.000000 5.782272 2.478431 1.508704 2.433354 5.898349 1.540067 2.903832 0.000000 6.123311 2.478822 1.508077 2.371309 6.211221 2.903158 1.540010 2.472599 0.000000 2.427232 1.496317 4.296957 5.662022 9.075841 2.471207 2.472759 3.819819 3.821189 0.000000 8.909908 5.286910 2.404525 1.424486 2.850329 4.605429 4.754995 3.341783 3.544962 6.659190 0.000000 1.433518 2.451902 5.259459 6.518805 10.110567 3.167591 3.747516 4.429946 4.866344 1.540251 7.601816 0.000000 10.180632 6.580406 3.726889 2.469844 2.488415 5.862064 6.109848 4.462892 4.785121 7.997301 1.462943 8.830364 0.000000 11.298457 7.733915 4.870372 3.763100 1.404734 6.918789 7.210632 5.620070 5.977061 9.086191 2.472949 9.992837 1.438581 0.000000 8.977950 5.475529 2.814110 2.460773 2.433902 4.727058 4.845015 3.801218 3.945633 6.677499 1.376803 7.783805 2.451106 2.789529 0.000000 10.519936 6.978161 4.300150 2.915045 3.744751 6.357090 6.617059 4.845477 5.184170 8.454351 2.531526 9.115184 1.400449 2.443883 3.757421 0.000000 11.854189 8.356015 5.700106 4.316846 4.226862 7.701881 8.014107 6.178732 6.566684 9.833327 3.809702 10.441491 2.443020 2.822735 4.892475 1.402542 0.000000 12.820965 9.286862 6.502479 5.165411 3.698117 8.528944 8.877788 7.056166 7.476792 10.732239 4.299777 11.435787 2.839160 2.436286 5.069621 2.451771 1.433664 0.000000 12.554085 9.000250 6.144397 4.931808 2.406419 8.174788 8.513984 6.806245 7.212197 10.385100 3.772050 11.219704 2.464736 1.405999 4.195210 2.818566 2.448603 1.399272 0.000000 10.276322 6.859874 4.243025 3.755966 1.322886 6.031482 6.222397 5.133770 5.356165 8.001368 2.426167 9.121963 2.796506 2.341499 1.433154 4.194193 5.014501 4.776421 3.608326 0.000000 12.415942 9.040231 6.598084 5.233224 5.671533 8.478182 8.787495 6.939124 7.317144 10.526656 5.017632 10.984816 3.772379 4.267881 6.209884 2.486155 1.445505 2.477815 3.758284 6.439337 0.000000 14.183387 10.681629 7.927139 6.576628 4.891364 9.916547 10.294923 8.428455 8.873621 12.134668 5.746286 12.788044 4.285183 3.771090 6.485133 3.762104 2.477991 1.446563 2.485284 6.073764 2.824225 0.000000 13.748404 10.395470 7.931061 6.557933 6.443777 9.799525 10.142344 8.259611 8.667144 11.879489 6.226708 12.317697 4.883607 5.082122 7.332795 3.724059 2.440616 2.832596 4.231754 7.377280 1.362157 2.433380 0.000000 14.593215 11.160249 8.528211 7.147313 6.108569 10.464327 10.840465 8.937262 9.378331 12.636421 6.539192 13.174150 5.094015 4.877115 7.452604 4.233997 2.831551 2.440834 3.721859 7.216905 2.432807 1.361796 1.439320 0.000000 4.022233 2.132789 3.441375 4.592581 7.723823 1.111412 3.411138 2.175108 3.902250 2.675790 5.413050 2.827393 6.554844 7.608095 5.594648 6.944915 8.227481 9.083789 8.797748 6.836280 8.913357 10.423986 10.205642 10.910042 0.000000 4.759864 2.189104 2.751103 4.075047 6.682586 1.112929 2.751260 2.183167 3.338624 2.789868 4.627438 3.734689 5.962507 6.839535 4.421732 6.677017 8.017276 8.684437 8.155757 5.611918 8.939258 10.093422 10.236293 10.768618 1.790246 0.000000 5.182834 2.188793 2.755907 4.041376 6.979243 2.753372 1.112342 3.343499 2.183848 2.789181 4.788756 4.261602 6.223654 7.154887 4.559036 6.942250 8.337749 9.049868 8.518328 5.832160 9.252584 10.489549 10.586325 11.158114 3.766103 2.586352 0.000000 4.811267 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0.24082 1.17438 0.81411 0.75398 0.52433 0.92706 0.93131 0.76425 -0.01567 0.13886 0.23464 1.17438 0.81412 0.75389 0.52689 0.93668 0.92189 0.76428 0.14497 -0.02850 0.23318 0.51324 0.27855 0.51059 0.28250 0.51181 0.28702 0.51337 0.27598 0.51147 0.28476 0.51093 0.25806 0.50979 0.26111 0.51215 0.28493 0.51214 0.27203 0.51452 0.29046 0.49954 0.23354 0.51644 0.27592 0.51795 0.26608 0.52266 0.26815 0.51056 0.22557 0.51266 0.21552 0.51700 0.25109 0.49702 0.16799 0.52031 0.23726 0.51871 0.23265 0.51929 0.24860 0.51897 0.24891 2.5930 -3.2003 -1.6899 4.4521 -137.3369 -141.8207 -145.7725 12.4762 -16.8344 2.2356 4.3065 -0.1773 -4.1292 12.4762 -16.8344 2.2356 -190.9876 -11.8696 8.8761 -8.4818 -8.8796 -140.7072 6.2380 10.2913 -6.0635 13.6998 -15130.9765 -2032.4396 -553.9629 294.7279 -1589.2068 225.4849 8.0064 -177.0050 -22.6140 -2879.9023 -2885.7634 -472.9307 182.7987 -41.5195 0.0887 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2294999999998 AuxInfo=1/0/N:23,24,21,22,15,20,6,7,8,9,10,12,16,19,17,18,13,11,14,5,4,2,3,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:46ONNNN2CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s2;s3s6;s3s7;s2;s4;s1s10;s11;s5s13;s11;s13;s16;s17;s14s18;s5s15;s17;s18;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s12;s16;s15;s19;s20;s1;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.805061 0.000000 6.635077 2.886282 0.000000 7.953905 4.219604 1.420330 0.000000 11.589914 7.945118 5.178374 4.291782 0.000000 4.452391 1.484858 2.470785 3.746213 7.281628 0.000000 4.945443 1.483883 2.474364 3.750040 7.161853 2.432169 0.000000 5.836879 2.483008 1.489972 2.406094 6.208366 1.537551 2.894510 0.000000 6.224193 2.478508 1.491785 2.409300 6.066420 2.889059 1.538084 2.465926 0.000000 2.494402 1.483108 4.305692 5.675980 9.215027 2.474352 2.480716 3.821932 3.823631 0.000000 9.068824 5.333698 2.452593 1.390836 2.900947 4.756739 4.699347 3.516511 3.436591 6.726662 0.000000 1.470934 2.506849 5.292464 6.563482 10.351708 3.185806 3.799887 4.460704 4.921372 1.544027 7.732985 0.000000 10.395978 6.653989 3.782376 2.465777 2.519346 6.088869 6.021996 4.725090 4.636632 8.086076 1.461417 9.019007 0.000000 11.553574 7.823783 4.946654 3.772552 1.398533 7.202666 7.103070 5.931979 5.809106 9.201780 2.494539 10.224302 1.462829 0.000000 9.132351 5.518931 2.878860 2.445393 2.464448 4.880805 4.792034 3.962698 3.851849 6.757490 1.404237 7.916012 2.460432 2.794206 0.000000 10.756366 7.072298 4.357528 2.938245 3.780825 6.590359 6.550532 5.115657 5.061904 8.550045 2.537907 9.321142 1.413941 2.478736 3.782979 0.000000 12.140385 8.475510 5.776274 4.357058 4.270591 7.992051 7.939325 6.500835 6.433633 9.955709 3.836522 10.695822 2.476305 2.873269 4.934807 1.419093 0.000000 13.141949 9.418640 6.595115 5.206933 3.723688 8.867548 8.784337 7.422142 7.320538 10.878175 4.335427 11.726757 2.875827 2.475639 5.109074 2.480320 1.457856 0.000000 12.842983 9.101440 6.219661 4.942976 2.406162 8.493019 8.390245 7.148803 7.024737 10.510928 3.789970 11.481917 2.479686 1.414579 4.208733 2.834481 2.476084 1.415849 0.000000 10.464327 6.908719 4.305709 3.736406 1.345687 6.242645 6.126668 5.348940 5.212404 8.095586 2.446455 9.289371 2.800695 2.331791 1.427734 4.211462 5.049581 4.806499 3.616245 0.000000 12.709767 9.166610 6.667141 5.281081 5.709640 8.757494 8.725247 7.246238 7.204802 10.645880 5.039533 11.243517 3.801216 4.313042 6.249341 2.501666 1.440186 2.494744 3.782532 6.469382 0.000000 14.525889 10.816442 8.015302 6.616039 4.907246 10.272946 10.185209 8.807348 8.702852 12.283295 5.776764 13.098478 4.316759 3.802885 6.518492 3.787198 2.495060 1.441407 2.501968 6.098828 2.845714 0.000000 14.097448 10.557437 8.032264 6.633814 6.497513 10.136450 10.092251 8.619867 8.565485 12.036959 6.277873 12.630171 4.939803 5.147497 7.397584 3.768735 2.463502 2.858146 4.273681 7.430840 1.392164 2.455908 0.000000 14.957923 11.319126 8.632534 7.213442 6.156852 10.831603 10.761336 9.325705 9.241813 12.800946 6.590877 13.503498 5.149255 4.939683 7.513800 4.276554 2.857715 2.464054 3.767413 7.270367 2.456063 1.391680 1.438801 0.000000 4.045200 2.126267 3.421645 4.556676 8.114459 1.104068 3.392334 2.163051 3.884866 2.673544 5.597377 2.833946 6.854630 7.991267 5.780003 7.254771 8.620668 9.546997 9.238449 7.112536 9.296354 10.922530 10.664568 11.417167 0.000000 4.791597 2.158912 2.748935 4.042321 6.991309 1.118917 2.720538 2.174611 3.310121 2.811195 4.779136 3.751836 6.187430 7.126276 4.578369 6.904120 8.304726 9.023969 8.479458 5.836772 9.212334 10.451127 10.568972 11.136121 1.796249 0.000000 5.280063 2.166072 2.751581 4.043203 6.856446 2.729787 1.118852 3.318361 2.172291 2.826595 4.715743 4.314788 6.114263 7.016358 4.476036 6.859952 8.246889 8.933408 8.366836 5.703214 9.175565 10.355690 10.519682 11.059423 3.741386 2.538743 0.000000 4.935029 2.119403 3.427124 4.563212 7.932864 3.389238 1.105331 3.888388 2.166446 2.678296 5.515797 3.927956 6.754045 7.839109 5.654919 7.192842 8.536629 9.414833 9.077661 6.941462 9.243168 10.781089 10.591347 11.302236 4.225489 3.731347 1.799926 0.000000 5.884175 2.760446 2.161461 2.717860 6.830599 2.174654 3.330077 1.117307 2.769825 4.090963 4.009663 4.435995 5.005552 6.343894 4.743086 5.086070 6.411980 7.500767 7.437291 6.121163 6.948136 8.824127 8.324968 9.179394 2.465081 3.095175 4.027744 4.134822 0.000000 6.502684 3.440186 2.112094 2.622367 5.874601 2.182331 3.875652 1.103183 3.406520 4.644348 3.434349 5.196035 4.552671 5.644418 3.793724 5.015549 6.341462 7.164102 6.837265 5.058453 7.145436 8.530414 8.474329 9.098743 2.524543 2.474530 4.102327 4.919305 1.805116 0.000000 7.092318 3.436730 2.113784 2.624867 5.613958 3.872186 2.182463 3.406409 1.103539 4.649495 3.291003 5.865718 4.391560 5.419187 3.592647 4.917797 6.219465 6.979752 6.611035 4.808019 7.069409 8.341608 8.375510 8.947436 4.916726 4.096311 2.469617 2.530718 3.771533 4.212050 0.000000 6.285986 2.752589 2.161498 2.721088 6.695964 3.320276 2.174906 2.766645 1.117103 4.089338 3.936690 4.920025 4.918863 6.224264 4.646299 5.030529 6.341810 7.396515 7.313234 5.996489 6.904273 8.716018 8.267404 9.091416 4.128372 4.016727 3.093218 2.465523 2.601450 3.769659 1.805963 0.000000 2.676910 2.173564 4.625633 6.039355 9.208977 2.664218 2.971576 4.153273 4.358245 1.117117 6.934463 2.177033 8.354647 9.353187 6.750707 8.970330 10.388729 11.204687 10.711425 8.006693 11.186994 12.632317 12.572521 13.246402 2.836517 2.554470 2.896812 3.323353 4.652164 4.794399 5.098922 4.843039 0.000000 2.772324 2.107941 4.792667 6.132500 9.608077 3.390038 2.540520 4.584901 3.986638 1.108527 7.161574 2.168886 8.501412 9.602739 7.181943 8.955887 10.345932 11.264891 10.901181 8.494147 11.021482 12.659693 12.402823 13.169567 3.735191 3.679744 2.887985 2.272683 4.809556 5.500962 4.639945 4.206319 1.787869 0.000000 8.182921 4.535603 2.106491 1.026867 4.890018 4.182264 4.180758 2.758611 2.752529 6.018696 2.104736 6.741314 2.660122 4.105716 3.369582 2.595516 3.965018 5.047116 5.068657 4.549732 4.656304 6.381994 6.042546 6.792658 4.868975 4.694829 4.690561 4.865869 2.640269 3.050238 3.037521 2.634010 6.531969 6.450539 0.000000 2.147673 2.753403 5.417781 6.573594 10.583807 3.627574 3.949007 4.630949 4.886733 2.181281 7.840019 1.109182 9.034563 10.321730 8.197592 9.181185 10.514306 11.635299 11.514144 9.607019 10.938085 12.966724 12.311085 13.269348 3.333374 4.407470 4.693395 3.907436 4.356933 5.467540 5.837047 4.639067 3.096139 2.498733 6.590687 0.000000 2.041031 2.790950 5.249019 6.459344 10.209234 2.931804 4.241166 4.166340 5.182098 2.197803 7.611459 1.102299 8.870635 10.068774 7.810898 9.161708 10.521354 11.546530 11.310355 9.169929 11.064385 12.907869 12.441301 13.308786 2.228976 3.512685 4.711832 4.607983 4.131731 4.715721 6.203314 5.201880 2.554500 3.097044 6.635784 1.793555 0.000000 10.080860 6.488926 4.001028 2.656139 4.701962 6.090000 6.087915 4.600305 4.594970 7.970870 2.811889 8.623337 2.194207 3.488509 4.198243 1.098127 2.151813 3.459464 3.931998 4.915349 2.691637 4.644841 4.078154 4.886150 6.688059 6.566282 6.560252 6.684225 4.364418 4.628596 4.615632 4.359812 8.495454 8.377685 1.965795 8.391481 8.470960 0.000000 8.282887 4.802779 2.541686 2.691853 3.434465 4.174503 4.094922 3.558140 3.463931 5.921203 2.163123 7.146223 3.457078 3.885205 1.091845 4.689281 5.926575 6.185316 5.299502 2.197932 7.186718 7.601938 8.387447 8.570223 5.112348 3.710564 3.614609 5.005327 4.499008 3.477058 3.311058 4.420757 5.809066 6.352370 3.712743 7.529130 7.070915 4.934083 0.000000 13.699921 9.970551 7.093325 5.886327 2.575594 9.334011 9.215581 8.046384 7.907249 11.345731 4.641372 12.369866 3.458911 2.147986 4.802376 3.929239 3.480291 2.189634 1.095187 3.914404 4.679586 2.760627 4.939830 4.145016 10.093738 9.225649 9.095295 9.907474 8.411324 7.687672 7.434345 8.272700 11.476720 11.728284 6.098173 12.454006 12.196060 5.026973 5.865412 0.000000 10.696386 7.308374 4.950192 4.620216 2.074483 6.635613 6.508522 5.948278 5.805896 8.362821 3.432528 9.621570 3.898381 3.316632 2.180123 5.308736 6.112102 5.759876 4.478179 1.097691 7.540668 6.980105 8.458988 8.211814 7.504575 6.060598 5.911641 7.316011 6.829569 5.638536 5.379026 6.699766 8.137100 8.743381 5.507883 10.040990 9.515232 6.002312 2.516977 4.570981 0.000000 0.990513 4.093996 6.978110 8.304617 11.935559 4.995096 5.020580 6.348898 6.367070 2.721381 9.419753 2.024604 10.747150 11.903948 9.477411 11.103788 12.485684 13.490704 13.193476 10.805534 13.046557 14.873044 14.432879 15.299782 4.756115 5.327812 5.361001 4.795814 6.385890 7.113632 7.144049 6.401821 2.999563 2.584829 8.522466 2.406341 2.875336 10.423799 8.622010 14.049598 11.027732 0.000000 12.117041 8.698495 6.415786 5.109429 6.342174 8.361963 8.356604 6.869468 6.860385 10.159284 5.163519 10.647033 4.143851 4.953212 6.486278 2.733851 2.191530 3.485862 4.662891 6.927512 1.097097 3.942811 2.163891 3.454498 8.837078 8.934506 8.924892 8.826687 6.419560 6.857886 6.838167 6.410885 10.780986 10.529376 4.321400 10.261289 10.475370 2.460234 7.323020 5.633415 8.021490 12.446170 0.000000 15.307041 11.574184 8.726280 7.360461 5.008646 10.995902 10.892253 9.565559 9.444392 13.023048 6.381954 13.900455 4.954006 4.142746 6.934905 4.664919 3.483862 2.189329 2.731967 6.299266 3.942003 1.096292 3.455196 2.165408 11.671908 11.084711 10.971834 11.504866 9.671881 9.241650 9.022898 9.547419 13.307458 13.396591 7.236033 13.823219 13.707539 5.603510 8.026611 2.534688 7.061084 15.655675 5.039100 0.000000 14.613383 11.174471 8.783569 7.416965 7.580334 10.800591 10.768968 9.288630 9.249414 12.641539 7.196706 13.143100 5.917338 6.219610 8.376713 4.660319 3.458483 3.953575 5.369200 8.482336 2.162161 3.439270 1.095559 2.195071 11.272972 11.311801 11.275344 11.219329 8.884162 9.179223 9.107134 8.842719 13.239165 12.996408 6.728560 12.749692 12.953334 4.783813 9.335957 6.017650 9.522863 14.941291 2.497369 4.349838 0.000000 16.038875 12.409309 9.728031 8.308993 7.066120 11.921740 11.847200 10.412332 10.324737 13.891459 7.670298 14.581794 6.221667 5.917918 8.555702 5.372069 3.953145 3.459182 4.659960 8.235878 3.439405 2.161716 2.194863 1.095567 12.494994 12.225892 12.144543 12.372310 10.250219 10.170369 10.012754 10.158336 14.341698 14.253924 7.880353 14.331586 14.381530 5.961821 9.621808 4.857437 9.137110 16.379530 4.348373 2.500533 2.514331 0.000000 0.6126290 0.0812136 0.0739963 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= 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 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= 17766 NPrTT= 90670 LenC2= 14012 LenP2D= 43562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.91D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 267 267 267 267 267 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1029.69573361330 -1029.77628261982 -0.080549006525 -1029.93783337404 -0.161550754221 -1029.24857398735 0.689259386692 -1029.94097160325 -0.692397615903 -1030.02413486547 -0.083163262213 -1030.02474358499 -0.000608719527 -1030.02492764606 -0.000184061067 -1030.02493804941 -0.000010403351 -1030.02494260329 -0.000004553881 -1030.02494505084 -0.000002447552 -1030.02495188575 -0.000006834902 -1030.02495121948 0.000000666263 -1030.02495195916 -0.000000739673 -1030.02495196900 -0.000000009848 -1030.02495196977 -0.000000000767 -1030.02495196988 -0.000000000105 -1030.02495196988 -0.000000000003 -1030.02495197 18 1.025429641231e+03 -6.193113454887e+03 2.239583409696e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264018 IEndB= 264018 NGot= 402653184 MDV= 402486747 LenX= 402486747 LenY= 402405650 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. 1.02014684e+00 -1.25909367e+00 -6.64870041e-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 46 8 7 7 7 7 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 1 0.023872968 0.002061072 0.016399192 0.001810752 0.019923320 -0.003143549 0.015204193 -0.018640930 -0.010054042 -0.014622195 0.015170754 0.017251081 -0.022292847 0.000911587 0.001962699 0.001297823 -0.012015263 -0.001082088 -0.001158870 -0.011468570 -0.002039454 -0.002195635 0.013175161 0.005508159 0.002243619 0.013781691 -0.002651291 -0.008880798 -0.013758182 0.000372718 -0.004336358 -0.028492919 -0.010654550 -0.001370364 0.003950609 0.002271162 0.010609629 0.004607222 -0.001016083 0.002555205 0.018415507 0.003803605 0.005999847 0.018624476 0.002471822 0.007896264 -0.002897910 -0.001353728 -0.001089770 -0.016383900 -0.002477192 -0.016521088 -0.001144322 0.001897946 0.000333392 0.006871627 0.000949261 0.012676102 -0.001573179 -0.000456769 0.021541777 0.008856284 -0.001172199 0.010564764 0.020717060 0.002151301 -0.021651460 -0.004567309 0.001842142 -0.007536918 -0.020998746 -0.002567261 -0.002076386 0.001445330 -0.003014458 0.000045124 0.002644766 -0.002472401 -0.000819464 0.002390787 0.002431984 -0.001605561 0.000192433 0.003030082 -0.000042374 -0.002152268 -0.004308831 0.001077773 0.000193161 -0.003747018 0.000749150 -0.002047642 0.005635944 0.000002736 -0.002222124 0.003693876 -0.001610530 0.000989422 0.002486979 -0.003037719 -0.002871917 -0.000004740 0.002372872 -0.001510381 -0.003063947 -0.007729681 -0.000480185 -0.002724309 -0.005036854 -0.000188792 -0.003882881 0.000126105 -0.005083750 -0.001599516 0.002415497 -0.001977635 -0.000788990 0.000563237 0.002114067 0.000384818 -0.000635051 -0.000449099 0.000100497 0.005370220 -0.000053309 -0.010006369 0.003143487 -0.004361019 -0.001080097 -0.003452899 0.002866899 0.000896797 -0.000209676 -0.004854137 -0.000780139 -0.004560035 0.000290250 0.000599834 0.028492919 0.008289629 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1030.03755500133 -1030.03777359679 -0.000218595458 -1030.03777302265 0.000000574133 -1030.03769167261 0.000081350047 -1030.03769534321 -0.000003670601 -1030.03769268959 0.000002653614 -1030.03769649707 -0.000003807478 -1030.03769673736 -0.000000240291 -1030.03769674201 -0.000000004649 -1030.03769674262 -0.000000000613 -1030.03769674266 -0.000000000039 -1030.03769674271 -0.000000000045 -1030.03769674 12 1.024913729107e+03 -6.165438187882e+03 2.225964582638e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264018 IEndB= 264018 NGot= 402653184 MDV= 402486747 LenX= 402486747 LenY= 402405650 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. (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 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 -18.765611 -14.050615 -14.044109 -14.006504 -13.974862 -9.961667 -9.948117 -9.937565 -9.937367 -9.936417 -9.934915 -9.932591 -9.931851 -9.923592 -9.922819 -9.919182 -9.916671 -9.913553 -9.908502 -9.908127 -9.907487 -9.905884 -9.898965 -9.893743 -0.933989 -0.931217 -0.860377 -0.847762 -0.795634 -0.788725 -0.739124 -0.712487 -0.709929 -0.696601 -0.678724 -0.672240 -0.647447 -0.621627 -0.598114 -0.588250 -0.570436 -0.560190 -0.544400 -0.540000 -0.524041 -0.498734 -0.492597 -0.478313 -0.462022 -0.457870 -0.441509 -0.434544 -0.430369 -0.424026 -0.417715 -0.413939 -0.404866 -0.395363 -0.392222 -0.387143 -0.379602 -0.372387 -0.370017 -0.362614 -0.361456 -0.353828 -0.340106 -0.338581 -0.336494 -0.331580 -0.326598 -0.325091 -0.313254 -0.299267 -0.296956 -0.293917 -0.278569 -0.275441 -0.252741 -0.226478 -0.220858 -0.206448 -0.203669 -0.189271 -0.181987 -0.170704 -0.088696 -0.043310 -0.029566 0.001245 0.022629 0.025084 0.033973 0.056059 0.073961 0.078311 0.090369 0.094514 0.099226 0.101180 0.109440 0.116493 0.119145 0.121861 0.127806 0.130235 0.132368 0.135124 0.138010 0.140292 0.144908 0.147870 0.150057 0.152990 0.160054 0.167750 0.170954 0.175788 0.179614 0.181933 0.187920 0.193452 0.196424 0.203557 0.207867 0.212725 0.217995 0.225782 0.228389 0.233821 0.242084 0.248840 0.251183 0.258818 0.260008 0.264937 0.268838 0.278692 0.280591 0.287402 0.292251 0.302679 0.305334 0.309250 0.312416 0.318817 0.323973 0.330197 0.335857 0.340594 0.343335 0.347549 0.354978 0.359548 0.360846 0.363708 0.369944 0.373692 0.375551 0.382893 0.386671 0.394901 0.397276 0.400272 0.403610 0.405240 0.413782 0.417198 0.420028 0.429818 0.433194 0.437393 0.439664 0.451939 0.457981 0.461173 0.475932 0.478065 0.483900 0.490304 0.518030 0.521357 0.535131 0.536217 0.552975 0.558438 0.566758 0.584941 0.588249 0.594950 0.600925 0.616481 0.634214 0.641678 0.651641 0.659732 0.681243 0.688616 0.689753 0.708748 0.715661 0.740484 0.754949 0.762814 0.774725 0.780147 0.791915 0.798706 0.837836 0.841843 0.851135 0.854151 0.864007 0.890325 0.896879 0.906607 0.913009 0.925786 0.945015 0.945680 0.948863 0.970620 0.979927 0.984852 0.993587 0.997590 1.006038 1.011335 1.013012 1.038330 1.053785 1.055433 1.065427 1.089321 1.097139 1.112159 1.123437 1.131902 1.147714 1.148728 1.165538 1.177502 1.194066 1.209001 1.215548 1.237715 1.244063 1.256699 1.297009 1.326301 1.361705 1.394092 1.423186 1.463596 1.478495 1.481332 1.512229 1.517240 1.599545 1.640634 22.263410 22.454405 22.466981 22.515108 22.527804 22.554583 22.562442 22.567676 22.595833 22.610309 22.624541 22.648425 22.654380 22.690132 22.700143 22.736132 22.769082 22.781643 22.805949 31.489054 31.518706 31.549196 31.571584 41.470455 29.119229 22.046144 22.049441 22.049463 22.046103 15.955600 15.959617 15.957134 15.957201 15.957660 15.957457 15.953734 15.957787 15.955337 15.952685 15.953354 15.953459 15.953125 15.954647 15.955636 15.955747 15.954585 15.952735 15.953672 1.899483 2.530836 1.723354 1.791925 1.783007 1.580850 1.579586 1.627742 1.474045 1.623364 1.700952 1.695946 1.654511 1.690856 1.463809 1.588341 1.550310 1.553782 1.597718 1.335450 1.423766 1.524486 1.296803 1.362541 1.162806 1.400764 1.282633 1.354352 1.132584 1.480229 1.198581 1.467704 1.366347 1.319988 1.387885 1.311093 1.273719 1.238966 1.046303 1.407617 1.281689 1.270870 1.339124 1.374018 1.308488 1.178272 1.142233 1.505540 1.470164 1.595600 1.354855 1.423302 1.928325 1.089714 1.182073 2.247043 1.201327 1.599951 1.589249 1.884263 1.679203 1.464977 1.446346 1.472658 1.605431 1.545531 1.588841 1.583101 1.457841 1.725835 1.296382 1.387181 1.300332 1.382355 1.543768 1.280207 1.443766 1.267710 1.404237 1.563580 1.347166 1.286266 1.235083 1.200208 1.459187 1.466283 1.690880 1.340616 1.357043 1.446143 1.441736 1.428656 1.445928 1.451320 1.529158 1.358374 1.274020 1.270361 1.424425 1.577427 1.520865 1.415059 1.337104 1.357557 1.172102 1.307965 1.490260 1.411418 1.557692 1.367958 1.392360 1.897718 1.803235 1.263347 1.404541 1.535588 1.640804 1.564944 1.701617 1.653619 1.654306 1.747062 1.640773 1.782335 2.049703 1.933188 1.522801 1.724545 1.828107 1.970460 1.968519 1.505228 1.512842 1.967699 2.173094 1.477200 1.613579 1.676891 2.340260 2.183137 1.947125 2.096482 2.055058 2.036010 2.150519 2.124893 1.788062 1.825517 1.915435 2.443990 2.154977 2.282703 2.191316 1.856216 1.826175 1.894257 2.188624 1.690539 1.895631 2.222334 2.354750 1.695079 2.666588 2.013784 2.633169 1.947239 2.602047 2.757553 2.572466 1.966634 2.313868 3.053286 2.392993 2.135745 2.975975 2.372070 2.174282 2.527221 2.417982 2.394266 2.478718 2.186256 2.382024 2.498077 2.681707 3.022773 2.527113 2.612002 2.752108 2.890616 2.678688 2.517261 2.675084 3.021226 2.834538 2.807734 2.796396 2.860226 2.837143 2.829718 2.935344 2.984581 2.700345 2.606993 2.715252 2.948595 2.893161 2.577433 2.820090 2.634967 2.586164 2.706881 2.666520 2.659439 2.744147 2.909429 2.811558 2.838907 2.686051 2.703605 2.776568 2.665656 2.994385 3.030047 2.762757 2.955194 2.993918 2.937572 3.123231 2.895982 2.956614 3.982980 3.920368 3.998848 4.282918 4.363328 57.412416 57.409027 57.405260 57.410007 57.406974 57.413459 57.406520 57.398193 57.377555 57.410375 57.383898 57.404796 57.391537 57.402447 57.399595 57.395217 57.383191 57.403180 57.380564 80.090410 80.069422 80.053606 80.069094 105.852176 1.024913729107D+03 PT8084.300S 2017-10-16T16:30:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O N N N N 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 H -0.430277 -0.099084 -0.081537 -0.388209 -0.023596 -0.364377 -0.379804 -0.408682 -0.372602 -0.342951 0.322994 -0.341799 0.300179 -0.065060 -0.311172 -0.597513 0.384063 0.412228 -0.567511 -0.384365 -0.429131 -0.404993 -0.247252 -0.241769 0.208216 0.206901 0.201172 0.210645 0.203776 0.231013 0.229104 0.202924 0.215827 0.195019 0.266920 0.207643 0.215975 0.209189 0.263867 0.271824 0.231907 0.334986 0.242428 0.248644 0.232115 0.232120 0.00000 -9.96167 -9.94812 -9.93756 -9.93737 -9.93642 -9.93491 -9.93259 -9.93185 -9.92359 -9.92282 -9.91918 -9.91667 -9.91355 -9.90850 -9.90813 -9.90749 -9.90588 -9.89896 -9.89374 -0.93399 -0.93122 -0.86038 -0.84776 -0.79563 -0.78873 -0.73912 -0.71249 -0.70993 -0.69660 -0.67872 -0.67224 -0.64745 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|46 H 1S|2S 1.13238 0.85948 0.94858 0.90643 0.99771 1.34387 1.08913 0.28953 0.54300 0.32534 1.15940 0.83091 0.82972 0.74892 0.90011 1.20668 0.90393 0.07137 0.39888 0.04268 1.15948 0.83074 0.84049 0.77573 0.80157 1.24180 0.92930 0.04251 0.37574 0.05868 1.15908 0.83118 0.81325 0.74979 0.88002 0.97845 1.24526 0.09649 0.19696 0.47691 1.15978 0.83027 0.88775 0.76124 1.03927 1.01754 0.86034 0.07283 0.11472 0.29351 1.17432 0.81417 0.73180 0.63142 0.87179 0.93107 0.83326 0.07025 0.20255 0.10254 1.17433 0.81418 0.73278 0.62662 0.86529 0.90575 0.86114 0.08145 0.18514 0.12783 1.17434 0.81413 0.73485 0.62390 0.87189 0.90244 0.85560 0.08375 0.18912 0.13371 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0.93543 0.91536 0.76251 0.14526 0.13054 0.25444 1.17438 0.81400 0.75369 0.54889 0.91547 0.93890 0.75604 0.10786 0.15315 0.24701 1.17441 0.81414 0.75384 0.53322 0.91770 0.93047 0.75576 -0.01153 0.12909 0.24887 1.17441 0.81415 0.75391 0.53561 0.93502 0.91411 0.75485 0.14025 -0.02733 0.24765 0.51595 0.27485 0.50905 0.29042 0.50941 0.29321 0.51509 0.27167 0.51034 0.29554 0.51315 0.25130 0.51334 0.25295 0.51031 0.29397 0.51008 0.28175 0.51583 0.29144 0.49569 0.22705 0.51342 0.28295 0.51865 0.26475 0.51952 0.27899 0.50973 0.23298 0.51150 0.22058 0.51743 0.25238 0.49113 0.17490 0.51670 0.24647 0.51561 0.23891 0.51613 0.25649 0.51599 0.25580 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 N N N N 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 H -0.435443 -0.092593 -0.056030 -0.427393 -0.037257 -0.363155 -0.374509 -0.383717 -0.382258 -0.335908 0.351163 -0.331566 0.335271 -0.083051 -0.339870 -0.593698 0.389526 0.413456 -0.557806 -0.370911 -0.432797 -0.409411 -0.245975 -0.242624 0.209199 0.200528 0.197372 0.213235 0.194122 0.235546 0.233716 0.195724 0.208171 0.192729 0.277257 0.203621 0.216603 0.201486 0.257292 0.267915 0.230186 0.333967 0.236828 0.245473 0.227374 0.228209 0.00000 1.18282703e+00 -1.38750399e+00 -8.08053426e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0064 -3.5267 -2.0539 5.0690 -143.1091 -142.9898 -144.0465 12.2904 -14.9812 1.7741 0.2727 0.3920 -0.6647 12.2904 -14.9812 1.7741 -243.6602 -17.1865 8.3502 -7.2128 -3.0379 -155.7548 26.9271 8.4132 -2.5644 12.2339 -16420.1140 -2043.6097 -481.7250 356.8916 -1573.5709 248.1317 -19.7575 -256.7287 -55.3912 -3009.7934 -2857.0986 -462.9090 159.4465 -70.3837 -19.8071 0 -1030.0376967 3.779E-9 3.104E-5 0.2027391,0.2914347,-0.4941738,9.137641,-11.1381624,1.3190181 C01 [X(C19H22N4O1)] 1.182827 -1.387504 -0.8080534 @ 0.000004227 0.000050615 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-0.000010006 -0.000010204 -0.000010379 0.000038142 0.000000021 -0.000006954 0.000015064 -0.000000119 0.000002342 -0.000001185 -0.000019246 -0.000004884 -0.000003047 -0.000008118 0.000008993 -0.000001120 -0.000003975 0.000004414 -0.000004511 0.000000488 0.000007624 0.000044840 -0.000008658 0.000001752 0.000007603 0.000001739 0.000005163 -0.000001888 -0.000009178 -0.000006420 -0.000001120 -0.000003285 -0.000001025 0.000010191 -0.000010438 -0.000004024 -0.000009041 -0.000006656 0.000009058 -0.000000010 -0.000025320 0.000005742 -0.000027062 0.000034105 0.000007888 0.000004076 0.000013929 0.000006312 0.000005671 0.000004172 -0.000007779 0.000001073 0.000014678 0.000001556 -0.000010526 0.000011809 300.2294999999998 AuxInfo=1/0/N:23,24,21,22,15,20,6,7,8,9,10,12,16,19,17,18,13,11,14,5,4,2,3,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:46ONNNN2CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s2;s3s6;s3s7;s2;s4;s1s10;s11;s5s13;s11;s13;s16;s17;s14s18;s5s15;s17;s18;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s12;s16;s15;s19;s20;s1;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000182796 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H22N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2294999999998 0 1 AuxInfo=1/0/N:23,24,21,22,15,20,6,7,8,9,10,12,16,19,17,18,13,11,14,5,4,2,3,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:46ONNNN2CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s2;s3s6;s3s7;s2;s4;s1s10;s11;s5s13;s11;s13;s16;s17;s14s18;s5s15;s17;s18;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s12;s16;s15;s19;s20;s1;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32309.inp" -scrdir="/scratch/" chk=000182796-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 000182796 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 14 14 14 14 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 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 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 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| 0.000278 0.000063 0.071101 0.025354 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.319659e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1884.5221999007 284 664 284 86 86 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 0 300.2294999999998 AuxInfo=1/0/N:23,24,21,22,15,20,6,7,8,9,10,12,16,19,17,18,13,11,14,5,4,2,3,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:46ONNNN2CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s2;s3s6;s3s7;s2;s4;s1s10;s11;s5s13;s11;s13;s16;s17;s14s18;s5s15;s17;s18;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s12;s16;s15;s19;s20;s1;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.805060 0.000000 6.635077 2.886282 0.000000 7.953904 4.219604 1.420330 0.000000 11.589914 7.945118 5.178374 4.291782 0.000000 4.452390 1.484857 2.470785 3.746214 7.281628 0.000000 4.945443 1.483884 2.474363 3.750039 7.161853 2.432169 0.000000 5.836878 2.483007 1.489972 2.406095 6.208366 1.537551 2.894509 0.000000 6.224193 2.478508 1.491786 2.409300 6.066420 2.889059 1.538084 2.465925 0.000000 2.494402 1.483108 4.305691 5.675980 9.215027 2.474352 2.480717 3.821931 3.823631 0.000000 9.068824 5.333699 2.452594 1.390836 2.900947 4.756740 4.699347 3.516511 3.436591 6.726662 0.000000 1.470933 2.506849 5.292464 6.563483 10.351708 3.185806 3.799888 4.460704 4.921372 1.544027 7.732985 0.000000 10.395977 6.653989 3.782376 2.465777 2.519347 6.088869 6.021995 4.725090 4.636632 8.086075 1.461416 9.019007 0.000000 11.553574 7.823784 4.946654 3.772552 1.398534 7.202667 7.103069 5.931980 5.809107 9.201780 2.494539 10.224303 1.462830 0.000000 9.132350 5.518931 2.878860 2.445392 2.464448 4.880805 4.792033 3.962697 3.851849 6.757490 1.404237 7.916012 2.460432 2.794206 0.000000 10.756365 7.072298 4.357528 2.938245 3.780826 6.590359 6.550531 5.115657 5.061903 8.550044 2.537906 9.321142 1.413941 2.478737 3.782978 0.000000 12.140385 8.475510 5.776274 4.357058 4.270592 7.992052 7.939325 6.500835 6.433633 9.955708 3.836521 10.695822 2.476305 2.873268 4.934807 1.419093 0.000000 13.141949 9.418640 6.595116 5.206933 3.723688 8.867549 8.784337 7.422142 7.320538 10.878175 4.335427 11.726758 2.875827 2.475640 5.109075 2.480320 1.457855 0.000000 12.842983 9.101440 6.219661 4.942976 2.406163 8.493019 8.390244 7.148803 7.024736 10.510928 3.789969 11.481917 2.479686 1.414578 4.208733 2.834481 2.476084 1.415849 0.000000 10.464327 6.908719 4.305709 3.736406 1.345687 6.242646 6.126668 5.348940 5.212404 8.095587 2.446455 9.289371 2.800696 2.331791 1.427734 4.211462 5.049581 4.806500 3.616244 0.000000 12.709767 9.166610 6.667141 5.281081 5.709640 8.757494 8.725246 7.246238 7.204802 10.645879 5.039532 11.243517 3.801215 4.313041 6.249341 2.501666 1.440186 2.494743 3.782531 6.469382 0.000000 14.525890 10.816443 8.015303 6.616039 4.907247 10.272947 10.185209 8.807349 8.702853 12.283295 5.776764 13.098479 4.316760 3.802885 6.518492 3.787199 2.495061 1.441407 2.501969 6.098829 2.845715 0.000000 14.097447 10.557437 8.032264 6.633814 6.497513 10.136450 10.092250 8.619867 8.565485 12.036958 6.277872 12.630171 4.939802 5.147496 7.397584 3.768735 2.463502 2.858145 4.273681 7.430840 1.392164 2.455908 0.000000 14.957923 11.319127 8.632535 7.213442 6.156852 10.831604 10.761336 9.325706 9.241814 12.800946 6.590877 13.503499 5.149255 4.939683 7.513800 4.276555 2.857715 2.464054 3.767414 7.270368 2.456063 1.391681 1.438801 0.000000 4.045200 2.126266 3.421645 4.556676 8.114459 1.104067 3.392334 2.163051 3.884866 2.673543 5.597378 2.833947 6.854630 7.991268 5.780002 7.254771 8.620668 9.546997 9.238449 7.112536 9.296355 10.922530 10.664568 11.417167 0.000000 4.791597 2.158912 2.748934 4.042321 6.991309 1.118917 2.720537 2.174610 3.310121 2.811195 4.779136 3.751837 6.187429 7.126276 4.578369 6.904119 8.304726 9.023969 8.479458 5.836772 9.212333 10.451127 10.568971 11.136121 1.796249 0.000000 5.280063 2.166073 2.751580 4.043203 6.856446 2.729788 1.118852 3.318360 2.172291 2.826596 4.715743 4.314789 6.114263 7.016358 4.476035 6.859951 8.246889 8.933408 8.366835 5.703213 9.175564 10.355690 10.519682 11.059423 3.741387 2.538743 0.000000 4.935028 2.119403 3.427124 4.563212 7.932864 3.389237 1.105331 3.888387 2.166446 2.678296 5.515797 3.927956 6.754045 7.839109 5.654918 7.192841 8.536629 9.414833 9.077660 6.941462 9.243167 10.781089 10.591346 11.302236 4.225489 3.731347 1.799926 0.000000 5.884176 2.760447 2.161461 2.717860 6.830598 2.174655 3.330077 1.117307 2.769825 4.090964 4.009663 4.435996 5.005551 6.343894 4.743085 5.086069 6.411979 7.500767 7.437291 6.121163 6.948135 8.824127 8.324967 9.179393 2.465081 3.095175 4.027745 4.134822 0.000000 6.502685 3.440186 2.112094 2.622367 5.874601 2.182332 3.875652 1.103183 3.406521 4.644348 3.434349 5.196036 4.552670 5.644418 3.793723 5.015548 6.341462 7.164102 6.837264 5.058453 7.145435 8.530414 8.474328 9.098743 2.524543 2.474529 4.102327 4.919304 1.805116 0.000000 7.092318 3.436731 2.113785 2.624867 5.613958 3.872186 2.182463 3.406409 1.103539 4.649495 3.291004 5.865718 4.391560 5.419187 3.592647 4.917797 6.219465 6.979752 6.611035 4.808020 7.069408 8.341608 8.375510 8.947437 4.916727 4.096311 2.469617 2.530718 3.771533 4.212051 0.000000 6.285987 2.752590 2.161499 2.721088 6.695964 3.320277 2.174906 2.766645 1.117103 4.089339 3.936689 4.920026 4.918863 6.224264 4.646298 5.030529 6.341809 7.396514 7.313233 5.996489 6.904273 8.716018 8.267403 9.091416 4.128373 4.016727 3.093218 2.465522 2.601450 3.769659 1.805962 0.000000 2.676910 2.173563 4.625632 6.039355 9.208976 2.664218 2.971576 4.153272 4.358244 1.117117 6.934463 2.177033 8.354646 9.353187 6.750707 8.970329 10.388729 11.204686 10.711424 8.006693 11.186993 12.632318 12.572520 13.246402 2.836516 2.554469 2.896812 3.323353 4.652164 4.794399 5.098922 4.843039 0.000000 2.772323 2.107941 4.792667 6.132500 9.608077 3.390038 2.540520 4.584900 3.986638 1.108527 7.161575 2.168886 8.501412 9.602739 7.181943 8.955887 10.345932 11.264891 10.901181 8.494148 11.021482 12.659693 12.402823 13.169568 3.735191 3.679744 2.887986 2.272683 4.809556 5.500963 4.639945 4.206320 1.787870 0.000000 8.182920 4.535603 2.106491 1.026866 4.890018 4.182263 4.180757 2.758611 2.752529 6.018696 2.104736 6.741314 2.660121 4.105716 3.369582 2.595516 3.965019 5.047116 5.068657 4.549732 4.656304 6.381995 6.042546 6.792659 4.868975 4.694828 4.690560 4.865868 2.640268 3.050237 3.037521 2.634010 6.531968 6.450539 0.000000 2.147672 2.753403 5.417781 6.573594 10.583807 3.627574 3.949007 4.630949 4.886733 2.181280 7.840020 1.109181 9.034563 10.321731 8.197591 9.181185 10.514307 11.635299 11.514144 9.607019 10.938085 12.966725 12.311085 13.269348 3.333374 4.407471 4.693396 3.907436 4.356934 5.467541 5.837047 4.639068 3.096138 2.498732 6.590688 0.000000 2.041031 2.790949 5.249018 6.459344 10.209234 2.931803 4.241166 4.166339 5.182097 2.197802 7.611459 1.102299 8.870634 10.068774 7.810897 9.161707 10.521354 11.546530 11.310354 9.169929 11.064385 12.907869 12.441301 13.308786 2.228976 3.512684 4.711832 4.607982 4.131732 4.715721 6.203314 5.201880 2.554500 3.097044 6.635783 1.793555 0.000000 10.080860 6.488926 4.001029 2.656140 4.701963 6.090001 6.087914 4.600306 4.594970 7.970870 2.811889 8.623337 2.194207 3.488509 4.198244 1.098127 2.151813 3.459464 3.931998 4.915350 2.691636 4.644842 4.078153 4.886150 6.688059 6.566282 6.560252 6.684225 4.364417 4.628597 4.615632 4.359812 8.495454 8.377685 1.965796 8.391481 8.470960 0.000000 8.282887 4.802780 2.541686 2.691853 3.434464 4.174504 4.094922 3.558141 3.463931 5.921204 2.163123 7.146224 3.457078 3.885205 1.091844 4.689280 5.926575 6.185316 5.299502 2.197932 7.186718 7.601938 8.387447 8.570223 5.112348 3.710564 3.614609 5.005327 4.499008 3.477058 3.311058 4.420757 5.809066 6.352370 3.712743 7.529131 7.070916 4.934083 0.000000 13.699921 9.970551 7.093325 5.886326 2.575594 9.334011 9.215580 8.046384 7.907249 11.345731 4.641372 12.369867 3.458911 2.147986 4.802376 3.929239 3.480291 2.189635 1.095187 3.914404 4.679586 2.760628 4.939830 4.145017 10.093738 9.225649 9.095295 9.907474 8.411324 7.687671 7.434345 8.272700 11.476719 11.728283 6.098173 12.454006 12.196059 5.026973 5.865411 0.000000 10.696385 7.308374 4.950191 4.620215 2.074482 6.635613 6.508521 5.948277 5.805895 8.362820 3.432528 9.621570 3.898381 3.316632 2.180123 5.308736 6.112101 5.759877 4.478179 1.097691 7.540668 6.980106 8.458988 8.211814 7.504575 6.060597 5.911640 7.316011 6.829568 5.638535 5.379026 6.699766 8.137099 8.743381 5.507882 10.040990 9.515231 6.002312 2.516976 4.570981 0.000000 0.990513 4.093996 6.978110 8.304617 11.935559 4.995095 5.020580 6.348897 6.367070 2.721381 9.419753 2.024604 10.747150 11.903948 9.477410 11.103788 12.485684 13.490704 13.193476 10.805534 13.046557 14.873045 14.432879 15.299783 4.756115 5.327812 5.361002 4.795814 6.385891 7.113632 7.144049 6.401822 2.999563 2.584829 8.522466 2.406341 2.875336 10.423799 8.622010 14.049598 11.027731 0.000000 12.117040 8.698495 6.415786 5.109428 6.342174 8.361962 8.356603 6.869468 6.860385 10.159283 5.163518 10.647033 4.143850 4.953212 6.486277 2.733851 2.191530 3.485861 4.662890 6.927512 1.097097 3.942812 2.163891 3.454498 8.837078 8.934506 8.924892 8.826686 6.419559 6.857885 6.838166 6.410885 10.780985 10.529376 4.321400 10.261289 10.475369 2.460234 7.323019 5.633414 8.021489 12.446169 0.000000 15.307041 11.574184 8.726281 7.360461 5.008647 10.995903 10.892253 9.565559 9.444392 13.023048 6.381954 13.900456 4.954007 4.142747 6.934906 4.664920 3.483862 2.189329 2.731967 6.299267 3.942003 1.096292 3.455196 2.165408 11.671909 11.084711 10.971835 11.504866 9.671881 9.241650 9.022899 9.547419 13.307458 13.396592 7.236033 13.823220 13.707539 5.603510 8.026612 2.534689 7.061085 15.655675 5.039100 0.000000 14.613383 11.174472 8.783570 7.416966 7.580335 10.800591 10.768968 9.288631 9.249415 12.641539 7.196706 13.143101 5.917339 6.219611 8.376714 4.660320 3.458484 3.953575 5.369201 8.482336 2.162162 3.439270 1.095560 2.195071 11.272973 11.311801 11.275345 11.219329 8.884162 9.179223 9.107135 8.842720 13.239165 12.996409 6.728561 12.749693 12.953335 4.783813 9.335957 6.017650 9.522863 14.941292 2.497370 4.349837 0.000000 16.038874 12.409309 9.728031 8.308992 7.066120 11.921740 11.847199 10.412332 10.324736 13.891458 7.670297 14.581794 6.221666 5.917917 8.555702 5.372069 3.953145 3.459182 4.659959 8.235878 3.439405 2.161715 2.194863 1.095567 12.494993 12.225891 12.144543 12.372309 10.250218 10.170368 10.012754 10.158335 14.341697 14.253924 7.880353 14.331586 14.381530 5.961821 9.621807 4.857436 9.137109 16.379529 4.348373 2.500532 2.514330 0.000000 C19H22N4O 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 0 300.2294999999998 AuxInfo=1/0/N:23,24,21,22,15,20,6,7,8,9,10,12,16,19,17,18,13,11,14,5,4,2,3,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:46ONNNN2CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s2;s3s6;s3s7;s2;s4;s1s10;s11;s5s13;s11;s13;s16;s17;s14s18;s5s15;s17;s18;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s12;s16;s15;s19;s20;s1;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6126290 0.0812136 0.0739963 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= 17766 NPrTT= 90670 LenC2= 14012 LenP2D= 43562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.91D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 267 267 267 267 267 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1029.71218502985 -1029.77495185752 -0.062766827666 -1029.92517606837 -0.150224210845 -1029.35473583857 0.570440229794 -1029.97903968570 -0.624303847133 -1030.03473469164 -0.055695005937 -1030.03745410335 -0.002719411713 -1030.03774665735 -0.000292553996 -1030.03779035863 -0.000043701276 -1030.03779760346 -0.000007244838 -1030.03774806075 0.000049542718 -1030.03775369104 -0.000005630289 -1030.03775231346 0.000001377572 -1030.03775380984 -0.000001496371 -1030.03775386002 -0.000000050186 -1030.03775386086 -0.000000000841 -1030.03775386102 -0.000000000158 -1030.03775386097 0.000000000046 -1030.03775386 18 1.024913312940e+03 -6.165437199062e+03 2.225963932360e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264490 IEndB= 264490 NGot= 402653184 MDV= 402486275 LenX= 402486275 LenY= 402405178 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= 402652436 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= 660000000 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= 1.70D-14 1.00D-09 XBig12= 9.86D+02 1.69D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 3.12D+02 2.53D+00. 138 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 1.68D+00 1.13D-01. 138 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 5.77D-04 2.21D-03. 93 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 1.16D-07 2.96D-05. 10 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 1.52D-11 3.21D-07. 2 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 3.31D-15 5.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 657 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 393.568 -41.645 264.550 -0.733 -2.603 134.465 682.666 -72.881 609.735 0.674 -11.254 217.612 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7019.200S 2017-10-16T17:00:30.000+02:00 -18.76561 -14.05062 -14.04411 -14.00651 -13.97487 -9.96168 -9.94812 -9.93756 -9.93737 -9.93642 -9.93491 -9.93260 -9.93185 -9.92361 -9.92283 -9.91919 -9.91668 -9.91356 -9.90851 -9.90813 -9.90750 -9.90589 -9.89897 -9.89376 -0.93399 -0.93122 -0.86038 -0.84777 -0.79564 -0.78873 -0.73913 -0.71249 -0.70993 -0.69660 -0.67873 -0.67224 -0.64745 -0.62163 -0.59811 -0.58826 -0.57044 -0.56019 -0.54441 -0.54000 -0.52404 -0.49874 -0.49260 -0.47832 -0.46203 -0.45787 -0.44151 -0.43455 -0.43037 -0.42403 -0.41771 -0.41395 -0.40487 -0.39537 -0.39222 -0.38715 -0.37960 -0.37239 -0.37003 -0.36262 -0.36146 -0.35383 -0.34011 -0.33859 -0.33650 -0.33159 -0.32660 -0.32509 -0.31325 -0.29927 -0.29696 -0.29392 -0.27857 -0.27545 -0.25275 -0.22648 -0.22086 -0.20645 -0.20367 -0.18928 -0.18199 -0.17071 -0.08870 -0.04332 -0.02957 0.00124 0.02262 0.02509 0.03397 0.05606 0.07396 0.07831 0.09037 0.09451 0.09922 0.10116 0.10943 0.11649 0.11915 0.12185 0.12780 0.13023 0.13236 0.13511 0.13801 0.14029 0.14490 0.14786 0.15005 0.15299 0.16005 0.16775 0.17093 0.17579 0.17961 0.18193 0.18792 0.19345 0.19642 0.20355 0.20787 0.21270 0.21799 0.22578 0.22837 0.23380 0.24206 0.24882 0.25118 0.25870 0.25998 0.26491 0.26882 0.27864 0.28053 0.28738 0.29223 0.30266 0.30533 0.30925 0.31240 0.31881 0.32392 0.33019 0.33585 0.34058 0.34336 0.34755 0.35494 0.35952 0.36083 0.36369 0.36993 0.37368 0.37555 0.38288 0.38656 0.39487 0.39727 0.40025 0.40357 0.40522 0.41377 0.41719 0.42004 0.42983 0.43319 0.43738 0.43966 0.45195 0.45798 0.46118 0.47591 0.47807 0.48393 0.49031 0.51801 0.52135 0.53514 0.53622 0.55297 0.55844 0.56676 0.58494 0.58824 0.59496 0.60092 0.61648 0.63421 0.64171 0.65164 0.65973 0.68126 0.68859 0.68974 0.70874 0.71566 0.74049 0.75497 0.76282 0.77473 0.78017 0.79192 0.79870 0.83785 0.84184 0.85115 0.85414 0.86401 0.89033 0.89688 0.90662 0.91299 0.92578 0.94502 0.94567 0.94885 0.97053 0.97994 0.98479 0.99359 0.99759 1.00602 1.01133 1.01300 1.03832 1.05377 1.05544 1.06536 1.08933 1.09714 1.11216 1.12344 1.13190 1.14762 1.14868 1.16552 1.17746 1.19404 1.20899 1.21551 1.23773 1.24400 1.25668 1.29700 1.32631 1.36170 1.39407 1.42318 1.46360 1.47850 1.48133 1.51221 1.51724 1.59955 1.64064 22.26340 22.45439 22.46698 22.51509 22.52780 22.55459 22.56243 22.56767 22.59583 22.61030 22.62454 22.64841 22.65438 22.69012 22.70013 22.73612 22.76907 22.78163 22.80594 31.48905 31.51870 31.54919 31.57158 41.47046 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 N N N N 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 H -0.435452 -0.092723 -0.056094 -0.427379 -0.037117 -0.363234 -0.374234 -0.383509 -0.382370 -0.335772 0.351018 -0.331553 0.335430 -0.083294 -0.339761 -0.593679 0.389489 0.413384 -0.557740 -0.371068 -0.432728 -0.409411 -0.245982 -0.242612 0.209192 0.200536 0.197338 0.213179 0.194086 0.235524 0.233727 0.195740 0.208138 0.192693 0.277259 0.203611 0.216587 0.201483 0.257330 0.267890 0.230219 0.333967 0.236807 0.245481 0.227386 0.228217 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 N N N N C C C C C C C C C C C C C C C C C C C -0.101485 -0.092723 -0.056094 -0.150121 -0.037117 0.046495 0.036283 0.046101 0.047097 0.065059 0.351018 0.088645 0.335430 -0.083294 -0.082431 -0.392196 0.389489 0.413384 -0.289850 -0.140849 -0.195921 -0.163929 -0.018597 -0.014395 0.00000 -1.17033196e+00 -1.41807461e+00 7.72355805e-01 3.93567727e+02 -4.16453610e+01 2.64550417e+02 -7.32552359e-01 -2.60302669e+00 1.34464532e+02 0.0003 0.0006 0.0008 1.1013 6.5807 13.4258 18.1533 21.9671 39.3946 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 17.5355 21.9026 38.9485 61.8162 66.7137 76.0793 101.7582 103.3342 125.2815 177.5113 187.9437 235.4872 248.8003 249.4054 274.2825 279.7259 303.2300 323.0501 332.5774 352.5886 371.5587 386.6396 408.4484 413.5719 424.8198 426.5581 474.7111 499.5305 509.1773 520.3119 541.4809 580.3005 596.2318 621.5735 623.6794 626.6521 663.6846 736.4934 753.8735 769.0325 769.2842 782.3246 796.4455 802.8982 812.4793 843.4939 846.5971 850.9573 855.0771 884.4445 908.0035 926.3428 929.8541 957.3821 967.1261 968.0234 989.5877 993.7642 1006.5899 1014.8415 1039.9254 1044.9376 1055.1029 1060.4259 1061.6632 1092.4293 1118.8954 1129.0941 1140.1680 1141.7875 1152.7419 1163.0098 1171.3617 1189.7816 1225.9184 1232.6595 1244.0471 1265.7593 1268.8423 1280.2824 1283.9909 1299.0200 1300.1703 1304.8427 1323.9616 1333.8691 1342.8475 1344.8553 1362.0868 1364.7293 1370.1692 1379.3414 1395.1738 1397.4305 1413.1256 1434.6763 1444.5199 1455.0249 1455.4834 1461.0301 1466.5638 1471.9093 1473.8791 1482.8154 1505.2474 1548.0710 1559.4909 1578.1787 1610.2179 1638.6891 2867.9429 2872.7598 2890.9939 2893.9400 2900.2779 2983.2973 3008.1034 3038.3691 3053.4274 3063.6120 3068.3375 3087.1423 3096.9420 3113.9270 3115.9732 3125.8726 3142.5818 3150.2112 3161.7139 3183.3502 3435.7858 3561.5734 5.2006 5.9383 2.9662 3.3103 3.7915 2.9895 4.0063 4.1357 5.2153 4.8736 4.2387 3.5546 1.9385 4.2740 3.0993 3.6100 1.4182 3.1354 2.1559 2.3737 2.3826 6.0495 2.3235 3.7541 4.2076 2.0068 2.2750 3.1414 3.5120 5.7744 6.1559 3.8128 6.7461 6.5663 3.3649 2.3811 5.8541 5.8577 1.3064 3.7799 3.8230 2.1236 2.5352 2.2768 1.8538 1.4976 1.5288 5.4705 1.3545 1.6993 5.4766 1.7681 2.1989 1.4053 1.4087 3.7998 1.3452 3.3034 2.8292 2.2965 2.1495 1.8283 2.1800 1.5988 2.6948 2.1768 1.9634 2.4058 2.4802 2.3679 2.0280 1.5213 1.0818 1.0898 2.2604 1.5678 2.2215 1.3502 1.3658 1.4137 1.5003 1.3553 1.2488 2.2448 2.9668 1.2703 2.4266 1.3284 1.5221 1.5923 1.6045 1.3199 3.6284 1.4451 2.3207 4.2494 3.3385 1.0825 1.0838 1.3369 1.1326 1.2395 1.5349 1.0899 2.8251 3.7493 5.0014 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