Gaussian 09 GINC-KIMIK2075 CBGUSER 000187762 EM64L-G09RevD.01 11-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 286.2856999999998 0 1 AuxInfo=1/0/N:9,10,20,21,22,18,19,17,16,14,15,13,12,7,11,8,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:47SNCCC3C3CC3CCCC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s3;s3;s4;s4;s2s7;s5;s6;s8;s8;s12;s13s16;s14;s15;s2;s2;s18s19;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-567.inp" -scrdir="/scratch/" chk=000187762.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 000187762 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 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 20 21 21 21 22 3 4 11 20 21 5 7 8 6 9 10 6 12 13 11 23 24 14 15 25 26 27 28 29 30 31 32 16 33 17 34 18 35 19 36 17 37 38 22 39 22 40 41 42 43 44 45 46 47 1.8526 1.858 1.5016 1.4936 1.4934 1.5101 1.5312 1.5116 1.5102 1.5192 1.5189 1.409 1.3985 1.3976 1.539 1.1126 1.1106 1.4039 1.406 1.0999 1.0981 1.0969 1.0973 1.0985 1.0986 1.1104 1.113 1.3987 1.0892 1.3991 1.0885 1.3979 1.0901 1.3961 1.0911 1.3979 1.0887 1.0886 1.3973 1.0886 1.3986 1.0887 1.1016 1.0997 1.1016 1.1024 1.0993 1.1018 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A87 A88 3 11 11 20 1 1 1 5 5 7 1 1 1 6 6 9 3 3 6 4 4 5 3 3 3 11 11 23 3 3 14 4 4 4 25 25 26 4 4 4 28 28 29 2 2 2 7 7 31 5 5 16 6 6 17 8 8 18 8 8 19 12 12 17 13 13 16 14 14 22 15 15 22 2 2 2 41 41 42 2 2 2 44 44 45 18 18 19 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 20 20 20 21 21 21 21 21 21 22 22 22 4 20 21 21 5 7 8 7 8 8 6 9 10 9 10 10 6 12 12 5 13 13 11 23 24 23 24 24 14 15 15 25 26 27 26 27 27 28 29 30 29 30 30 7 31 32 31 32 32 16 33 33 17 34 34 18 35 35 19 36 36 17 37 37 16 38 38 22 39 39 22 40 40 41 42 43 42 43 43 44 45 46 45 46 46 19 47 47 97.7258 111.0574 110.7007 110.1731 103.6368 108.9327 104.2633 112.4472 114.0425 112.642 103.4421 107.5732 107.0565 112.1266 112.9351 112.9675 117.2847 122.6913 120.0233 117.3295 122.7451 119.9245 113.7387 110.6381 108.973 108.4354 109.9595 104.7111 121.1603 119.9262 118.8925 111.7936 111.9013 111.5605 106.7006 107.2554 107.3368 111.4921 111.8667 111.8928 107.0435 107.2402 107.0127 107.8501 113.1294 109.4003 110.7845 109.2418 106.3845 119.778 120.0036 120.2179 119.8438 120.1038 120.0524 120.434 120.4197 119.1457 120.5196 120.0776 119.4006 120.2141 119.7903 119.9955 120.2161 119.8052 119.9787 120.332 119.6899 119.978 120.2451 119.7728 119.9818 108.8228 114.9311 109.1037 108.3642 107.1104 108.2326 108.8166 115.0368 108.9823 108.5255 106.8947 108.2854 119.5733 120.2516 120.1747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 3 3 3 20 20 20 21 21 21 11 11 11 21 21 21 11 11 11 20 20 20 1 1 7 7 8 8 1 1 1 5 5 5 8 8 8 1 1 5 5 7 7 1 1 9 9 10 10 1 1 1 6 6 6 10 10 10 1 1 1 6 6 6 9 9 9 3 3 12 12 3 3 6 6 4 4 5 5 3 3 3 23 23 23 24 24 24 3 3 15 15 3 3 14 14 5 5 33 33 6 6 34 34 8 8 35 35 8 8 36 36 12 12 37 37 14 14 39 39 15 15 40 40 1 1 1 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 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 3 3 3 4 4 4 11 11 11 11 11 11 20 20 20 20 20 20 21 21 21 21 21 21 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 22 22 22 22 22 22 22 22 5 7 8 6 9 10 7 31 32 7 31 32 41 42 43 41 42 43 44 45 46 44 45 46 6 12 6 12 6 12 11 23 24 11 23 24 11 23 24 14 15 14 15 14 15 5 13 5 13 5 13 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 4 13 4 13 16 33 16 33 17 34 17 34 2 31 32 2 31 32 2 31 32 18 35 18 35 19 36 19 36 17 37 17 37 16 38 16 38 22 39 22 39 22 40 22 40 13 38 13 38 19 47 19 47 18 47 18 47 -6.6394 -126.5466 112.9803 6.928 -111.8826 126.4283 -84.899 37.9848 156.385 152.3815 -84.7347 33.6654 174.3154 -63.9817 57.7631 -62.6608 59.0421 -179.2132 -61.6334 60.3477 -177.8579 175.1344 -62.8846 58.9098 4.5701 -175.1337 122.0519 -57.6518 -108.1259 72.1704 62.6162 -59.7135 -174.3232 -51.6763 -174.0059 71.3843 177.7857 55.4561 -59.1537 -100.548 77.7672 11.7724 -169.9124 141.4975 -40.1874 -5.4642 174.8853 110.1487 -69.5019 -120.8428 59.5067 59.2143 -60.41 179.3129 -53.8647 -173.489 66.2339 177.1437 57.5194 -62.7577 177.8985 58.0676 -62.0014 -68.907 171.262 51.1931 59.6671 -60.1638 179.7673 0.6427 -179.6965 -179.6453 0.0156 179.5726 -0.6852 -0.1233 179.619 179.7561 -0.2193 0.1143 -179.8611 175.5505 51.2434 -65.6323 -60.9131 174.7798 57.9042 53.0311 -71.276 171.8484 178.991 -0.7306 0.6588 -179.0628 -178.9632 0.4867 -0.6099 178.84 0.1015 -179.9789 -179.6402 0.2793 -0.1367 179.9257 179.8387 -0.0989 -0.2481 179.8909 179.4771 -0.3839 0.1487 179.9405 -179.3048 0.4869 0.0286 179.9661 -179.8907 0.0467 -0.2219 -179.9907 179.6387 -0.1301 0.2712 -179.9599 -179.5201 0.2488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 273 282 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 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 86441 LenC2= 15764 LenP2D= 49227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.54D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00183 0.00371 0.00451 0.00480 0.00511 0.00527 0.00566 0.00605 0.01104 0.01425 0.01573 0.01697 0.01932 0.02045 0.02074 0.02104 0.02105 0.02108 0.02110 0.02111 0.02113 0.02115 0.02117 0.02122 0.02125 0.02130 0.02238 0.03623 0.04370 0.04704 0.04838 0.05394 0.05616 0.05627 0.05647 0.05726 0.05746 0.06091 0.06833 0.06857 0.07268 0.07322 0.08442 0.08616 0.08922 0.09138 0.11504 0.12358 0.12777 0.13145 0.14967 0.15418 0.15911 0.15975 0.15988 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16009 0.16013 0.16037 0.16052 0.16065 0.16121 0.16178 0.16325 0.16991 0.17849 0.18896 0.19643 0.20077 0.21595 0.22000 0.22009 0.22054 0.22640 0.22868 0.23902 0.24490 0.24604 0.25274 0.28517 0.29225 0.29842 0.30381 0.30901 0.31569 0.31746 0.31976 0.32154 0.32539 0.32565 0.32741 0.32962 0.33428 0.33440 0.33493 0.33541 0.33717 0.33743 0.33827 0.33868 0.33909 0.34012 0.34111 0.34266 0.34559 0.34891 0.34940 0.34961 0.34969 0.34976 0.34990 0.35039 0.35144 0.37080 0.38105 0.40260 0.41751 0.41920 0.43210 0.44827 0.45628 0.45640 0.45788 0.45874 0.46062 0.46326 0.47852 RFO step: Lambda=-2.28236722D-07. 1 2 3 0.00194307 0.00000194 0.00000000 0.00000166 0.00000123 0.00000123 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 A87 A88 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 3.68161 3.65175 2.80618 2.79214 2.79217 2.89636 2.94054 2.91248 2.89001 2.92575 2.92441 2.67277 2.67684 2.67801 2.91081 2.08751 2.09540 2.68630 2.68090 2.08411 2.08747 2.09284 2.09311 2.08720 2.08395 2.11540 2.09009 2.66500 2.07135 2.66677 2.07177 2.66242 2.07056 2.67297 2.06721 2.67653 2.07043 2.07055 2.67480 2.07120 2.66701 2.07133 2.08784 2.11842 2.08522 2.08696 2.11791 2.08850 2.07072 1.66528 1.97570 1.95179 1.94384 1.80695 1.90630 1.87867 1.94417 1.95716 1.96228 1.81910 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-0.00014 -0.00049 -0.00045 -0.00034 -0.00047 -0.00044 -0.00032 -0.00072 -0.00069 -0.00058 0.00035 0.00049 0.00023 0.00037 -0.00034 -0.00012 -0.00021 0.00001 -0.00013 -0.00023 -0.00027 -0.00037 -0.00048 -0.00054 -0.00062 -0.00054 -0.00060 -0.00068 -0.00062 -0.00067 -0.00075 -0.00006 -0.00065 0.00002 -0.00057 0.00007 -0.00006 0.00000 -0.00014 -0.00003 0.00011 -0.00026 -0.00011 0.00003 0.00002 0.00013 0.00012 0.00001 -0.00010 0.00060 0.00048 -0.00004 0.00008 0.00010 0.00021 0.00013 0.00013 -0.00002 -0.00001 -0.00005 -0.00012 0.00006 0.00000 0.00006 0.00013 -0.00005 0.00001 3.68155 3.65162 2.80632 2.79223 2.79220 2.89647 2.94060 2.91248 2.89011 2.92584 2.92447 2.67277 2.67685 2.67802 2.91087 2.08756 2.09541 2.68627 2.68091 2.08413 2.08747 2.09287 2.09313 2.08724 2.08398 2.11534 2.09006 2.66502 2.07136 2.66680 2.07178 2.66244 2.07055 2.67298 2.06722 2.67657 2.07045 2.07056 2.67481 2.07121 2.66705 2.07134 2.08783 2.11848 2.08521 2.08695 2.11791 2.08850 2.07073 1.66521 1.97580 1.95169 1.94375 1.80707 1.90581 1.87913 1.94457 1.95701 1.96197 1.81924 1.88927 1.90277 1.95343 1.95849 1.93529 2.06862 2.12175 2.09271 2.06374 2.13015 2.08925 2.00927 1.91774 1.87324 1.86653 1.92315 1.86957 2.08841 2.13495 2.05952 1.93622 1.92905 1.92753 1.88828 1.89579 1.88560 1.92618 1.92967 1.93902 1.88433 1.89058 1.89256 1.95200 1.94585 1.88195 1.92575 1.88060 1.87427 2.09917 2.08748 2.09647 2.09990 2.09386 2.08943 2.11570 2.08004 2.08745 2.11046 2.10157 2.07115 2.09258 2.09528 2.09531 2.09270 2.09499 2.09548 2.09841 2.09022 2.09455 2.10197 2.08664 2.09458 1.91117 1.97235 1.92935 1.88589 1.87779 1.88441 1.91379 1.98121 1.91392 1.88575 1.88497 1.88156 2.08031 2.10126 2.10161 0.03192 -2.04124 2.10715 -0.01642 -2.09841 2.07799 -1.26613 0.89928 2.95254 2.80437 -1.31342 0.73985 3.11052 -1.06952 1.04467 -0.95579 1.14736 -3.02164 -0.99544 1.11532 -3.06239 3.05778 -1.11464 0.99084 -0.04305 3.11419 2.00314 -1.12280 -2.06374 1.09350 1.09641 -1.01171 -3.03888 -0.88894 -2.99706 1.25896 -3.10255 1.07252 -0.95465 -1.34294 1.77125 0.63361 -2.53539 2.84053 -0.32846 -0.00605 -3.13786 2.03187 -1.09994 -2.06251 1.08888 1.03977 -1.05481 -3.14041 -0.95544 -3.05002 1.14756 3.12621 1.03163 -1.05397 3.12518 1.04161 -1.06060 -1.15187 3.04776 0.94554 1.04685 -1.03672 -3.13893 0.03501 -3.11613 -3.12196 0.01008 3.11547 -0.03819 -0.01026 3.11926 3.12941 -0.01005 -0.00225 3.14147 -3.08509 1.02147 -1.01977 -0.94924 -3.12586 1.11609 1.07702 -1.09961 -3.14085 3.11655 -0.02458 0.00118 -3.13995 -3.11310 0.02584 0.00153 3.14046 0.00254 3.14001 -3.12692 0.01055 -0.00545 -3.14110 3.13401 -0.00164 -0.00343 3.14117 3.13770 -0.00089 -0.00201 3.13798 -3.14099 -0.00100 0.00531 3.14096 -3.13216 0.00348 0.00292 -3.13798 3.14150 0.00060 -0.00024 3.14066 -3.14022 0.00068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000020 0.008411 0.001943 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.913909e-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 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 20 21 21 21 22 3 4 11 20 21 5 7 8 6 9 10 6 12 13 11 23 24 14 15 25 26 27 28 29 30 31 32 16 33 17 34 18 35 19 36 17 37 38 22 39 22 40 41 42 43 44 45 46 47 1.9482 1.9324 1.485 1.4775 1.4776 1.5327 1.5561 1.5412 1.5293 1.5482 1.5475 1.4144 1.4165 1.4171 1.5403 1.1047 1.1088 1.4215 1.4187 1.1029 1.1046 1.1075 1.1076 1.1045 1.1028 1.1194 1.106 1.4103 1.0961 1.4112 1.0963 1.4089 1.0957 1.4145 1.0939 1.4164 1.0956 1.0957 1.4154 1.096 1.4113 1.0961 1.1048 1.121 1.1035 1.1044 1.1207 1.1052 1.0958 -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 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 A87 A88 3 11 11 20 1 1 1 5 5 7 1 1 1 6 6 9 3 3 6 4 4 5 3 3 3 11 11 23 3 3 14 4 4 4 25 25 26 4 4 4 28 28 29 2 2 2 7 7 31 5 5 16 6 6 17 8 8 18 8 8 19 12 12 17 13 13 16 14 14 22 15 15 22 2 2 2 41 41 42 2 2 2 44 44 45 18 18 19 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 20 20 20 21 21 21 21 21 21 22 22 22 4 20 21 21 5 7 8 7 8 8 6 9 10 9 10 10 6 12 12 5 13 13 11 23 24 23 24 24 14 15 15 25 26 27 26 27 27 28 29 30 29 30 30 7 31 32 31 32 32 16 33 33 17 34 34 18 35 35 19 36 36 17 37 37 16 38 38 22 39 39 22 40 40 41 42 43 42 43 43 44 45 46 45 46 46 19 47 47 95.4137 113.1992 111.8293 111.3741 103.5307 109.223 107.64 111.3928 112.1367 112.4306 104.2269 108.2232 109.0394 111.9321 112.2086 110.8917 118.5287 121.5626 119.9028 118.2485 122.0447 119.7044 115.1164 109.8865 107.3209 106.9408 110.1979 107.1194 119.6494 122.3343 117.9985 110.9316 110.5257 110.4458 108.1931 108.6231 108.0316 110.3573 110.5674 111.1032 107.9658 108.3155 108.4351 111.8355 111.4887 107.8401 110.3387 107.7436 107.3862 120.2744 119.6028 120.119 120.3163 119.9677 119.7159 121.2221 119.177 119.6009 120.922 120.415 118.6629 119.8962 120.0514 120.052 119.9028 120.0351 120.0612 120.2308 119.7613 120.0076 120.4354 119.5532 120.0114 109.5012 113.0113 110.5436 108.0505 107.5922 107.9652 109.6497 113.5208 109.6642 108.0408 107.9982 107.8042 119.1909 120.3942 120.4149 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 4 4 4 3 3 3 20 20 20 21 21 21 11 11 11 21 21 21 11 11 11 20 20 20 1 1 7 7 8 8 1 1 1 5 5 5 8 8 8 1 1 5 5 7 7 1 1 9 9 10 10 1 1 1 6 6 6 10 10 10 1 1 1 6 6 6 9 9 9 3 3 12 12 3 3 6 6 4 4 5 5 3 3 3 23 23 23 24 24 24 3 3 15 15 3 3 14 14 5 5 33 33 6 6 34 34 8 8 35 35 8 8 36 36 12 12 37 37 14 14 39 39 15 15 40 1 1 1 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 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 3 3 3 4 4 4 11 11 11 11 11 11 20 20 20 20 20 20 21 21 21 21 21 21 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 22 22 22 22 22 22 22 5 7 8 6 9 10 7 31 32 7 31 32 41 42 43 41 42 43 44 45 46 44 45 46 6 12 6 12 6 12 11 23 24 11 23 24 11 23 24 14 15 14 15 14 15 5 13 5 13 5 13 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 4 13 4 13 16 33 16 33 17 34 17 34 2 31 32 2 31 32 2 31 32 18 35 18 35 19 36 19 36 17 37 17 37 16 38 16 38 22 39 22 39 22 40 22 40 13 38 13 38 19 47 19 47 18 47 18 1.8251 -116.941 120.7211 -0.946 -120.2304 119.054 -72.4505 51.6157 169.2648 160.764 -75.1699 42.4792 178.175 -61.3251 59.8076 -54.7994 65.7005 -173.1668 -57.0606 63.8734 -175.4856 175.171 -63.895 56.746 -2.4529 178.4364 114.8037 -64.307 -118.1991 62.6902 62.8704 -57.9128 -174.062 -50.8776 -171.6608 72.19 -177.7146 61.5023 -54.6469 -76.82 101.6145 36.409 -145.1565 162.8466 -18.719 -0.332 -179.7628 116.4035 -63.0274 -118.1729 62.3963 59.5666 -60.4431 -179.9366 -54.7319 -174.7416 65.7648 179.1229 59.1132 -60.3803 179.0875 59.706 -60.7483 -65.9699 174.6486 54.1942 60.0213 -59.3602 -179.8145 1.986 -178.5694 -178.888 0.5566 178.5231 -2.1813 -0.5756 178.72 179.3093 -0.5629 -0.1135 180.0143 -176.7349 58.5568 -58.3927 -54.3562 -179.0644 63.986 61.7437 -62.9645 -179.9141 178.5687 -1.3715 0.0669 -179.8733 -178.3714 1.484 0.0877 179.9431 0.1475 179.9032 -179.1444 0.6112 -0.314 -179.9731 179.5585 -0.1006 -0.1972 179.9814 179.7427 -0.0786 -0.113 179.7883 -179.9709 -0.0696 0.2969 179.9559 -179.4587 0.2002 0.1702 -179.7862 179.9911 0.0347 -0.0172 179.9392 -179.9181 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2856999999998 AuxInfo=1/0/N:9,10,20,21,22,18,19,17,16,14,15,13,12,7,11,8,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:47SNCCC3C3CC3CCCC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s3;s3;s4;s4;s2s7;s5;s6;s8;s8;s12;s13s16;s14;s15;s2;s2;s18s19;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.579551 0.000000 1.852613 3.852793 0.000000 1.857992 5.491239 2.794598 0.000000 2.651741 4.347973 1.510095 2.493919 0.000000 2.652790 5.154344 2.493257 1.510175 1.408979 0.000000 2.759996 2.457642 1.531210 3.926729 2.528000 3.600400 0.000000 2.664003 4.988070 1.511570 3.710339 2.534792 3.497456 2.532095 0.000000 2.732102 6.914078 3.745976 1.519158 3.494211 2.513306 5.101061 4.152745 0.000000 2.723033 5.589297 3.893648 1.518946 3.588287 2.524998 4.639072 5.032141 2.532956 0.000000 3.218280 1.501556 2.571101 3.999826 2.988757 3.691296 1.539027 3.914890 5.424477 4.214968 0.000000 4.018882 4.604541 2.552938 3.790321 1.398503 2.431642 3.119086 3.255408 4.690308 4.773755 3.530549 0.000000 4.019804 6.037731 3.788291 2.552921 2.429692 1.397648 4.776145 4.707307 3.203128 3.136632 4.669506 2.805952 0.000000 3.566053 6.171360 2.540041 4.063592 2.870918 3.653889 3.753944 1.403888 4.120086 5.542418 5.037724 3.311343 4.597335 0.000000 3.302665 5.226958 2.526334 4.758632 3.833388 4.786719 2.950403 1.406037 5.147831 5.956058 4.431240 4.512936 6.060510 2.419774 0.000000 5.023185 5.574293 3.825693 4.307153 2.419775 2.798171 4.423410 4.529959 5.087877 5.116821 4.540859 1.398747 2.424951 4.330316 5.846864 0.000000 5.023621 6.218502 4.305706 3.826427 2.796793 2.420161 5.107272 5.126559 4.476541 4.441820 5.027048 2.424604 1.399117 4.880616 6.506897 1.397934 0.000000 4.698222 7.308929 3.823485 5.294432 4.264810 5.000503 4.889312 2.431672 5.093049 6.789110 6.283887 4.574528 5.873566 1.397857 2.791473 5.516665 6.099023 0.000000 4.500807 6.531664 3.813818 5.842974 4.962391 5.877222 4.303678 2.433074 5.952956 7.128949 5.808879 5.505457 7.075103 2.793502 1.396122 6.770450 7.461872 2.416097 0.000000 5.604455 1.493596 4.485418 6.294987 4.666202 5.617038 3.166338 5.515896 7.706101 6.502488 2.469237 4.462002 6.274800 6.512062 5.870305 5.265982 6.117612 7.620311 7.080087 0.000000 5.295601 1.493397 4.992102 6.072353 5.401560 5.926760 3.739017 6.239172 7.545684 5.792774 2.463784 5.765722 6.714498 7.446414 6.461553 6.570394 7.004771 8.626478 7.792598 2.449387 0.000000 5.089775 7.468682 4.326008 6.075306 5.140808 5.971288 5.116092 2.814640 5.935358 7.498313 6.613486 5.535180 7.001077 2.424701 2.423298 6.634486 7.292106 1.397283 1.398616 7.873629 8.783074 0.000000 2.947449 2.686630 2.187100 4.489002 3.488879 4.460887 1.112597 2.767564 5.553360 5.147073 2.165516 4.176113 5.729237 4.142271 2.637117 5.509430 6.165900 5.081595 3.953507 3.637907 3.844501 5.011428 0.000000 3.748821 2.644765 2.164202 4.766585 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0.88255 0.79905 0.14816 0.03091 0.18265 0.51094 0.25669 0.51233 0.27732 0.51118 0.23362 0.51228 0.25117 0.51457 0.27870 0.51435 0.27824 0.51203 0.25277 0.51169 0.24409 0.51518 0.26734 0.50952 0.26610 0.51871 0.22480 0.51976 0.23111 0.51816 0.22799 0.51981 0.25481 0.51915 0.24704 0.51918 0.25077 0.52035 0.25189 0.52001 0.25282 0.51477 0.25893 0.51573 0.28583 0.51643 0.26241 0.51472 0.25220 0.51685 0.28764 0.51485 0.26467 0.52005 0.24889 1.3984 1.5670 1.5153 2.5898 -132.2240 -133.8902 -137.3655 2.3308 -0.0131 -0.2903 2.2692 0.6030 -2.8722 2.3308 -0.0131 -0.2903 -74.2977 40.9025 73.2759 -1.9460 -8.2654 12.3899 0.7860 10.0253 16.4130 -12.0074 -4033.9502 -3387.9780 -1778.9053 128.3623 -156.3913 212.9397 78.8942 -154.0967 90.5660 -1179.9743 -1056.6407 -823.8675 71.2445 -2.9665 74.6136 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2856999999998 AuxInfo=1/0/N:9,10,20,21,22,18,19,17,16,14,15,13,12,7,11,8,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:47SNCCC3C3CC3CCCC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s3;s3;s4;s4;s2s7;s5;s6;s8;s8;s12;s13s16;s14;s15;s2;s2;s18s19;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.627827 0.000000 1.948226 3.916997 0.000000 1.932425 5.352958 2.870582 0.000000 2.746265 4.430774 1.532687 2.527210 0.000000 2.743305 5.101559 2.533816 1.529328 1.414367 0.000000 2.865864 2.505848 1.556065 3.925049 2.551537 3.585920 0.000000 2.826793 5.079268 1.541220 3.936075 2.550438 3.610678 2.574269 0.000000 2.828875 6.865444 3.944439 1.548239 3.594196 2.550420 5.234861 4.577350 0.000000 2.842575 5.258519 3.940504 1.547533 3.611021 2.553981 4.549362 5.231447 2.549649 0.000000 3.334574 1.484964 2.613179 3.918603 3.022750 3.637178 1.540335 3.971630 5.426668 4.012921 0.000000 4.131339 4.824990 2.574586 3.836816 1.416525 2.450423 3.180419 3.172411 4.783415 4.811001 3.641556 0.000000 4.128940 5.996269 3.841492 2.578171 2.448499 1.417143 4.770575 4.809984 3.180792 3.180518 4.622606 2.822803 0.000000 3.458827 6.369012 2.561976 4.117233 2.946570 3.731915 3.878923 1.421526 4.310240 5.604603 5.146500 3.421316 4.715418 0.000000 3.759569 5.244116 2.593628 5.192808 3.811316 4.956400 2.934892 1.418670 5.861299 6.371694 4.469001 4.245480 6.172449 2.434505 0.000000 5.153720 5.761079 3.866828 4.361386 2.451446 2.832638 4.471759 4.488449 5.146439 5.169980 4.624584 1.410258 2.447533 4.472703 5.614965 0.000000 5.152954 6.286983 4.362528 3.869309 2.830349 2.453307 5.131562 5.168543 4.482312 4.492671 5.043695 2.446642 1.411194 5.030406 6.450550 1.416358 0.000000 4.678228 7.524298 3.868487 5.438203 4.321121 5.104025 5.025122 2.466176 5.418751 6.943955 6.405538 4.595096 5.994419 1.408892 2.818234 5.566408 6.200331 0.000000 4.906398 6.602052 3.891970 6.295140 4.955284 6.061329 4.340378 2.464896 6.721361 7.580190 5.878203 5.242140 7.201773 2.813171 1.414476 6.524769 7.404375 2.438010 0.000000 5.697515 1.477535 4.548699 6.322805 4.873728 5.751540 3.112383 5.512810 7.823472 6.372457 2.473229 4.840001 6.476242 6.763431 5.559556 5.681579 6.445549 7.824218 6.813447 0.000000 5.346130 1.477555 5.035444 5.824657 5.387552 5.747097 3.798295 6.339605 7.348159 5.324622 2.453572 5.864084 6.501037 7.575803 6.602917 6.603014 6.893526 8.799759 7.980556 2.440819 0.000000 5.295603 7.632940 4.399061 6.407092 5.169867 6.131742 5.219942 2.858417 6.541610 7.836455 6.722898 5.396557 7.135299 2.448788 2.452563 6.512488 7.305463 1.415443 1.411321 7.854371 8.985961 0.000000 3.009101 2.673769 2.193406 4.478468 3.500531 4.440077 1.104662 2.836606 5.699259 5.043741 2.141148 4.223120 5.718584 4.237287 2.763145 5.548752 6.183951 5.224156 4.120440 3.438354 3.923166 5.185313 0.000000 3.842833 2.784406 2.162929 4.762045 2.865709 4.127158 1.108840 2.743523 6.021930 5.469060 2.186680 2.985118 5.146486 3.996254 2.878607 4.284189 5.212013 5.001568 4.165525 2.824713 4.216414 5.079239 1.780712 0.000000 2.999937 7.208864 3.806792 2.198491 3.514198 2.775526 5.267894 4.074633 1.102862 3.514273 5.748628 4.591693 3.445045 3.521770 5.359484 5.024126 4.542368 4.493733 6.045058 8.056221 7.879558 5.689718 5.720906 5.936495 0.000000 3.002806 7.255239 4.526085 2.194675 4.465017 3.505646 5.723070 5.110704 1.104642 2.795022 5.891153 5.745063 4.217549 4.921808 6.261845 6.203365 5.554858 5.930796 7.084519 8.349201 7.643750 6.948667 6.007292 6.614567 1.788093 0.000000 3.834582 7.498790 4.770182 2.195789 4.114175 2.857005 6.024081 5.461187 1.107484 2.805193 6.059865 5.125028 2.967811 5.091064 6.804191 5.188037 4.262075 6.178874 7.655571 8.399097 7.878264 7.394129 6.597899 6.753027 1.795248 1.790007 0.000000 3.844325 6.031655 4.768369 2.194143 4.131443 2.861857 5.428415 6.032141 2.800802 1.107626 4.808995 5.154402 2.969701 6.247109 7.258588 5.215281 4.276252 7.578359 8.435668 7.040563 5.993740 8.584097 6.030266 6.257252 3.817227 3.147244 2.600410 0.000000 3.014059 5.730517 4.520666 2.194478 4.477719 3.508252 5.091365 5.710364 2.797397 1.104501 4.598013 5.767431 4.218218 6.101772 6.746481 6.222913 5.563861 7.368136 7.913234 6.983701 5.690148 8.194352 5.376871 6.105427 3.808110 2.588088 3.156036 1.789261 0.000000 3.031366 4.317563 3.805475 2.199974 3.544192 2.778931 4.039119 5.258750 3.515739 1.102778 3.197026 4.639092 3.437577 5.868151 6.285751 5.060235 4.552379 7.249725 7.595436 5.445379 4.265923 8.022431 4.554810 4.940333 4.368878 3.809969 3.818888 1.791826 1.790639 0.000000 3.750903 2.162425 2.872539 3.796588 2.674742 3.174950 2.196440 4.286096 5.312546 3.856718 1.119420 3.050316 3.883119 5.266329 5.002224 3.782238 4.145584 6.582979 6.377680 2.703418 2.865348 7.067946 3.082978 2.556991 5.662242 5.935700 5.769672 4.437822 4.655111 3.033221 0.000000 2.823125 2.105888 2.824882 3.401767 3.302147 3.544668 2.152752 4.259508 4.897482 3.240842 1.106030 4.236908 4.605436 5.362177 4.849242 5.155046 5.309810 6.658051 6.255240 3.398612 2.547920 7.046740 2.467136 3.081208 5.372305 5.203976 5.554169 4.135559 3.658174 2.409788 1.793412 0.000000 4.618924 4.770507 2.783035 4.703914 2.177612 3.440931 3.085658 3.036153 5.662394 5.702222 3.804390 1.096112 3.918818 3.436384 3.801900 2.177533 3.441449 4.417298 4.711255 4.544499 5.980429 4.980911 4.045997 2.531187 5.372066 6.567334 6.105381 6.146273 6.600830 5.443473 3.381190 4.586964 0.000000 4.622440 6.725579 4.714972 2.797773 3.442445 2.182287 5.656849 5.702559 3.076631 3.063556 5.372058 3.919122 1.096331 5.533103 7.085767 3.439723 2.174221 6.780034 8.101780 7.313207 7.049192 7.978836 6.543408 6.134952 3.547518 4.023710 2.515333 2.500133 4.015393 3.519407 4.653478 5.179075 5.015114 0.000000 3.399252 6.614605 2.745066 3.525612 2.611229 3.059197 4.231023 2.177138 3.537001 5.058860 5.262549 3.144024 3.874889 1.095694 3.428440 3.942378 4.258268 2.170386 3.908850 7.060711 7.701984 3.438566 4.760819 4.446067 2.698517 4.289303 4.180930 5.553203 5.627179 5.451296 5.200687 5.390591 3.476721 4.614424 0.000000 3.947640 4.547513 2.819888 5.522790 4.171209 5.341744 2.563647 2.186463 6.390715 6.500446 4.035891 4.615238 6.598589 3.435420 1.093918 6.022549 6.887223 3.911902 2.163738 4.858520 5.916770 3.432542 2.094005 2.486715 6.044510 6.732287 7.351741 7.450710 6.835391 6.249888 4.737539 4.466586 4.113142 7.516896 4.345729 0.000000 6.182435 6.348753 4.748800 5.456901 3.444043 3.928250 5.202997 5.213126 6.205046 6.234171 5.373461 2.176405 3.440526 5.159651 6.204747 1.095626 2.181903 6.094485 7.006449 6.026519 7.214610 6.965755 6.275723 4.814291 6.025051 7.273242 6.201571 6.234982 7.298142 6.070807 4.502612 6.027125 2.508969 4.344494 4.711882 6.599457 0.000000 6.181327 7.178244 5.458148 4.752850 3.926037 3.445660 6.189396 6.232321 5.211677 5.219288 6.004061 3.439730 2.177124 6.003783 7.510045 2.182054 1.095688 7.099747 8.417376 7.261948 7.679615 8.245827 7.252791 6.229540 5.304348 6.274958 4.789321 4.800799 6.282299 5.308098 5.036752 6.259666 4.347474 2.503073 5.178492 7.960342 2.513891 0.000000 5.397057 8.494761 4.733975 5.897969 4.950376 5.552346 5.997206 3.454187 5.622986 7.440205 7.310263 5.151880 6.266722 2.172395 3.914237 5.914389 6.434072 1.096032 3.433700 8.788440 9.736356 2.180939 6.260391 5.981249 4.592274 6.148259 6.261025 7.964524 7.866145 7.861817 7.393500 7.525601 5.071658 6.963070 2.494174 5.007932 6.389374 7.228061 0.000000 5.745368 6.994964 4.767132 7.258423 5.914319 7.061232 4.952610 3.451909 7.731699 8.473428 6.471596 6.154543 8.224855 3.909236 2.175224 7.458057 8.400974 3.434446 1.096100 7.131624 8.383268 2.177324 4.561011 4.702298 7.085771 8.033549 8.693952 9.374018 8.757424 8.421937 7.064500 6.880873 5.522771 9.138790 5.004921 2.479819 7.881062 9.416348 4.344322 0.000000 6.615176 2.119830 5.559943 7.325171 5.968882 6.827709 4.062526 6.458679 8.835783 7.276293 3.420591 5.929401 7.548068 7.753547 6.349378 6.745444 7.511043 8.757192 7.544791 1.104838 2.648271 8.673287 4.183197 3.772747 9.094711 9.305233 9.425917 7.953399 7.813406 6.302160 3.733891 4.212720 5.579508 8.355052 8.108459 5.536107 7.030440 8.292566 9.750302 7.735386 0.000000 6.053623 2.175953 4.838838 6.346259 4.806932 5.588329 3.609556 5.891525 7.849018 6.338732 2.798156 4.568194 6.080394 7.008935 6.138122 5.159383 5.888237 8.127030 7.392922 1.121022 2.795136 8.304588 4.193830 3.269416 8.115092 8.475044 8.291630 6.850877 7.074814 5.399565 2.556963 3.735466 4.364294 6.897018 7.165940 5.582961 5.402602 6.591790 9.016588 7.809244 1.801360 0.000000 5.611150 2.131897 4.200769 6.391864 4.640302 5.729870 2.791475 4.900704 7.814806 6.699095 2.741032 4.480206 6.522587 6.148126 4.791571 5.456948 6.405720 7.088266 5.952546 1.103452 3.399963 7.012197 3.098327 2.168761 7.896012 8.380757 8.451642 7.413014 7.332613 5.886558 3.028445 3.773166 3.966797 7.457418 6.563922 4.096152 5.738747 7.272429 8.068632 6.221170 1.781914 1.799269 0.000000 4.943320 2.121374 5.043517 5.471195 5.504036 5.683246 3.978436 6.378729 6.930824 4.820132 2.681050 6.219907 6.525632 7.587558 6.687633 6.995639 7.131969 8.826859 8.069085 3.395071 1.104369 9.046897 3.957515 4.639350 7.543770 7.082218 7.492293 5.553354 4.996521 3.804126 3.243884 2.300985 6.449538 6.962086 7.681705 6.032846 7.728857 7.944909 9.747722 8.495784 3.644619 3.812861 4.230122 0.000000 5.719496 2.181967 5.367402 5.830671 5.402496 5.613312 4.290110 6.766706 7.359140 5.200331 2.800745 5.759187 6.138146 7.894246 7.203445 6.271210 6.446466 9.181704 8.598728 2.787975 1.120749 9.502586 4.654785 4.646746 7.953801 7.741226 7.741788 5.683006 5.691372 4.102175 2.767153 2.924032 5.989282 6.617582 7.885438 6.626016 6.835226 7.116257 10.054536 9.088442 3.083969 2.678162 3.820310 1.800649 0.000000 6.312686 2.122176 5.951303 6.907390 6.388127 6.826917 4.592815 7.154831 8.423756 6.399654 3.407574 6.779587 7.576459 8.450180 7.250400 7.531989 7.901563 9.612423 8.579451 2.666113 1.105189 9.677953 4.569890 4.878353 8.937682 8.685757 8.974761 7.068216 6.705400 5.341820 3.858969 3.574401 6.781102 8.137876 8.656760 6.452899 8.063400 8.666201 10.587475 8.864899 2.392701 3.127705 3.650632 1.787550 1.798606 0.000000 6.329031 8.662597 5.494765 7.428146 6.230297 7.165789 6.283822 3.954193 7.449286 8.876214 7.798115 6.385223 8.117810 3.443019 3.446961 7.435987 8.242086 2.184871 2.181376 8.833427 10.031329 1.095777 6.200051 6.094293 6.538057 7.816850 8.278103 9.608033 9.203849 9.097192 8.148682 8.128168 5.927056 8.940754 4.344375 4.335664 7.813717 9.138673 2.517993 2.514308 9.613113 9.297358 7.946953 10.097172 10.568703 10.690031 0.000000 0.2837485 0.2294452 0.1798360 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= 268 269 270 270 270 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 86441 LenC2= 15676 LenP2D= 48869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.77D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 270 270 270 271 271 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1228.27144535764 -1228.41325095095 -0.141805593306 -1228.67148504337 -0.258234092426 -1228.67018028944 0.001304753936 -1228.68130787070 -0.011127581260 -1228.68327221398 -0.001964343281 -1228.68331812245 -0.000045908472 -1228.68332983898 -0.000011716535 -1228.68358464694 -0.000254807961 -1228.68358931127 -0.000004664321 -1228.68358843573 0.000000875536 -1228.68358957098 -0.000001135254 -1228.68358958958 -0.000000018597 -1228.68358959033 -0.000000000748 -1228.68358959038 -0.000000000046 -1228.68358959040 -0.000000000021 -1228.68358959046 -0.000000000062 -1228.68358959 17 1.224097675617e+03 -6.887367896379e+03 2.428160017284e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253832 IEndB= 253832 NGot= 402653184 MDV= 402493555 LenX= 402493555 LenY= 402415830 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. 5.50170804e-01 6.16490070e-01 5.96166048e-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 47 16 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000840448 -0.015662109 -0.039870739 0.015899385 0.010902810 0.003419513 -0.002762647 -0.001122972 0.005734916 0.000488598 -0.000980250 0.002505603 0.001136603 0.001253393 -0.001661338 -0.001331751 -0.002427109 0.000884049 0.001951417 -0.008711772 0.001681574 -0.000277295 -0.002614802 0.009723058 -0.009246533 0.012698053 -0.003458352 0.013679557 0.003538589 -0.004096717 -0.003878158 -0.011640387 -0.005142818 -0.002583346 -0.004416388 0.004516467 0.002857269 0.006602049 -0.001712594 0.000675897 0.006252133 0.003169042 0.002146762 -0.006168218 -0.001941760 -0.001387360 -0.003461091 0.010745990 0.005096656 0.009636251 0.003494734 -0.004246433 0.007124029 0.003212153 -0.003227137 -0.007349471 -0.004774360 -0.011184772 -0.009849181 -0.008713063 -0.012820515 -0.009926301 -0.003183755 -0.010823254 -0.000342266 0.000075560 0.004956098 0.004271219 0.002703545 0.000636776 0.001985211 -0.000052582 -0.001438519 -0.002021591 0.002106893 0.001427568 -0.001678925 -0.004483389 0.003788267 0.006735246 0.001725167 0.002183622 0.007039520 0.001229905 -0.002425693 -0.000121258 -0.004280770 0.000232009 -0.003172276 0.002633662 0.002311752 -0.000169839 0.003243397 -0.002231516 -0.003079391 0.004170699 -0.002028305 -0.003508477 0.002000409 0.002280162 0.004134413 -0.002171315 0.002114445 0.001546686 0.001788942 0.000112795 -0.001893647 -0.001216798 0.000151433 -0.000063353 0.004817590 0.002013366 0.003497117 0.002872748 -0.002871889 0.003817280 0.002151465 -0.002397031 -0.003872344 -0.002137260 0.001168583 -0.002137632 0.000680303 0.007744771 0.007862301 0.001929419 -0.001134180 0.000735598 0.001454371 0.000097166 0.001262254 -0.001562936 0.006739774 0.007873096 0.004121691 0.001284733 -0.002118087 0.001601860 -0.005719576 -0.000258112 0.000065823 0.039870739 0.006071260 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1228.69788606161 -1228.69818648011 -0.000300418504 -1228.69818722459 -0.000000744483 -1228.69844010500 -0.000252880408 -1228.69844183042 -0.000001725415 -1228.69844137930 0.000000451114 -1228.69844469537 -0.000003316062 -1228.69844480441 -0.000000109048 -1228.69844480633 -0.000000001920 -1228.69844480675 -0.000000000417 -1228.69844480675 -0.000000000003 -1228.69844480684 -0.000000000085 -1228.69844481 12 1.223060159302e+03 -6.826813122314e+03 2.398476864383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253832 IEndB= 253832 NGot= 402653184 MDV= 402493555 LenX= 402493555 LenY= 402415830 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 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 -88.061081 -13.982430 -9.950908 -9.948291 -9.919322 -9.918437 -9.914626 -9.910969 -9.910502 -9.910054 -9.908544 -9.907333 -9.903994 -9.903618 -9.902424 -9.902035 -9.901612 -9.900239 -9.898730 -9.894177 -9.890505 -9.889596 -7.662023 -5.685331 -5.681045 -5.671019 -0.827975 -0.803877 -0.774058 -0.746390 -0.732848 -0.677580 -0.671993 -0.669160 -0.666725 -0.637533 -0.629277 -0.622028 -0.601096 -0.567772 -0.549559 -0.544505 -0.536628 -0.513385 -0.500409 -0.496299 -0.461997 -0.439501 -0.423973 -0.419366 -0.412295 -0.409675 -0.404303 -0.397973 -0.394520 -0.387652 -0.384873 -0.381409 -0.372395 -0.367716 -0.364345 -0.355078 -0.346457 -0.340283 -0.337868 -0.327866 -0.322243 -0.320424 -0.316718 -0.309563 -0.308131 -0.305024 -0.299402 -0.292985 -0.291861 -0.283520 -0.277156 -0.260687 -0.230850 -0.224156 -0.221397 -0.213826 -0.177967 -0.153428 -0.046564 -0.045184 -0.039557 -0.031450 -0.002663 0.030981 0.075710 0.083135 0.084208 0.087820 0.093581 0.102171 0.107886 0.112651 0.114806 0.117920 0.121108 0.122286 0.129743 0.132969 0.136910 0.138656 0.140904 0.145585 0.150711 0.158282 0.161144 0.163533 0.173142 0.179271 0.183527 0.185452 0.189167 0.189456 0.196135 0.198703 0.202349 0.206901 0.216110 0.219656 0.223717 0.227122 0.232600 0.235378 0.246443 0.249207 0.254075 0.255556 0.260325 0.268864 0.273528 0.280889 0.286992 0.289630 0.296186 0.297736 0.303890 0.311754 0.318847 0.326454 0.331147 0.333797 0.340943 0.347419 0.351065 0.356191 0.360218 0.365668 0.369737 0.372280 0.375401 0.380766 0.384842 0.390477 0.393534 0.394727 0.401665 0.405684 0.410811 0.418873 0.423285 0.428941 0.436935 0.449251 0.452847 0.462664 0.464306 0.465023 0.473395 0.480135 0.485548 0.487967 0.497214 0.516765 0.522150 0.539539 0.545246 0.550171 0.557684 0.571147 0.596858 0.601362 0.617738 0.619299 0.624172 0.635187 0.638695 0.656898 0.669705 0.673344 0.687251 0.700176 0.705770 0.722573 0.726067 0.741900 0.772041 0.782092 0.822491 0.823891 0.854210 0.876229 0.900079 0.908406 0.921306 0.924725 0.933426 0.936387 0.950965 0.956655 0.970577 0.979934 0.985491 1.004054 1.013243 1.030156 1.034328 1.044720 1.057405 1.061368 1.078777 1.097835 1.105598 1.107975 1.122774 1.134536 1.139049 1.140834 1.162754 1.167132 1.172441 1.186868 1.204246 1.213727 1.221618 1.228864 1.277062 1.286884 1.309677 1.318194 1.347150 1.355790 1.358661 1.406379 1.465318 1.510445 1.525420 1.566026 5.192361 5.242657 5.345101 7.518161 22.311821 22.390639 22.533833 22.537257 22.564102 22.565353 22.587313 22.595778 22.603888 22.615099 22.644434 22.654692 22.666966 22.683763 22.690665 22.704227 22.732807 22.757029 22.792516 22.808412 31.544916 191.768772 121.096015 22.050063 15.958363 15.960011 15.953109 15.952996 15.954923 15.955313 15.954487 15.955753 15.954017 15.957528 15.957604 15.957719 15.955294 15.955893 15.955816 15.954332 15.954114 15.956024 15.956188 15.956203 18.392869 17.453261 17.459528 17.472660 1.733214 1.457394 1.480631 1.509266 1.439313 1.555776 1.585008 1.600318 1.609598 1.842170 1.418460 1.353131 1.602611 1.463251 1.694318 1.511155 1.486753 1.449446 1.354884 1.373931 1.027601 1.193634 1.123402 1.184954 1.409510 1.220114 1.225726 1.246700 1.201091 1.112295 1.198785 1.127794 1.195224 1.172853 1.181448 1.238428 0.993201 1.211031 1.079731 1.062064 1.286215 1.087504 1.167586 1.359556 1.235466 1.242586 1.299981 1.402126 1.430186 1.429327 1.430350 1.784721 1.183178 1.228588 1.145321 1.302820 1.885078 1.663195 1.396657 1.531258 1.485196 1.427904 1.815604 2.062518 1.127346 1.192782 1.547097 1.123489 1.271968 1.362009 1.572992 1.202772 1.204278 1.135168 1.303866 1.183314 1.109931 1.173053 1.211289 1.199894 1.081680 1.115713 1.174247 1.236025 1.314232 1.240110 1.170060 1.374588 1.249338 1.069393 1.303696 1.212110 1.242725 1.166019 1.161690 1.544840 1.470014 1.257082 1.413941 1.271565 1.162216 1.352624 1.324060 1.310133 1.260635 1.434335 1.447283 1.451349 1.421115 1.337829 1.499922 1.590131 1.419796 1.401400 1.454396 1.466758 1.668980 1.246291 1.578246 1.325065 1.516903 1.726653 1.786872 1.724836 2.055023 1.832444 1.717519 1.986242 1.801951 2.229005 2.015396 1.885617 1.940033 1.884224 2.030683 2.052240 1.823277 1.904375 1.783647 2.132398 2.225220 2.082919 2.157034 1.834530 2.109554 2.043176 1.910787 1.751115 2.309986 2.007740 2.078548 2.117660 2.028184 2.165441 1.920433 1.882235 2.202414 2.046829 1.943495 2.231291 2.045441 2.434331 3.138469 1.995684 3.014978 2.156677 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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 H 1S 2S 24 H 1S 2S 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 47 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|24 H 1S|2S|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|47 H 1S|2S 0.74107 1.22729 0.97868 1.00733 1.06764 0.89959 1.80617 1.79507 1.79307 0.21010 0.21201 0.21280 0.79374 0.64950 0.61793 0.79408 0.51393 0.49804 1.15940 0.83092 0.83187 0.73961 0.98300 1.02322 0.99983 0.15363 0.21509 0.14340 1.17447 0.81366 0.69813 0.87111 0.87962 0.88358 0.76741 0.10293 0.12992 0.16826 1.17448 0.81389 0.70504 0.80326 0.85723 0.80483 0.86206 0.09743 0.13182 0.09374 1.17439 0.81372 0.75002 0.43274 0.80745 0.86350 0.91394 0.13658 -0.07185 -0.19247 1.17440 0.81374 0.75397 0.42217 0.81054 0.88487 0.89072 0.10009 -0.08287 -0.21412 1.17429 0.81407 0.72325 0.64096 0.87266 0.86301 0.92409 0.08794 0.13131 0.18918 1.17442 0.81384 0.75238 0.40732 0.88133 0.92084 0.76942 -0.15718 -0.26091 0.19308 1.17428 0.81423 0.72694 0.68677 0.91350 0.86686 0.91691 0.21600 0.13101 0.21810 1.17428 0.81423 0.72634 0.69001 0.85162 0.92655 0.92047 0.12016 0.22789 0.22091 1.17433 0.81409 0.72694 0.66001 0.86656 0.81055 0.95095 0.07988 0.05650 0.22249 1.17436 0.81396 0.75154 0.54859 0.81114 0.89180 0.91733 0.21279 0.18298 0.07618 1.17436 0.81398 0.75042 0.55698 0.81018 0.88940 0.92073 0.23451 0.19171 0.08089 1.17438 0.81397 0.75351 0.54926 0.92406 0.93216 0.75708 0.02259 0.19813 0.22401 1.17437 0.81401 0.74947 0.57056 0.92393 0.93150 0.76343 0.03612 0.19508 0.25025 1.17441 0.81413 0.75363 0.54275 0.79738 0.87053 0.93885 0.17608 0.03449 0.15005 1.17441 0.81413 0.75346 0.54526 0.80084 0.88479 0.91956 0.20183 0.12885 0.03616 1.17441 0.81412 0.75430 0.52978 0.92225 0.92801 0.75685 0.02589 0.08335 0.25231 1.17441 0.81410 0.75331 0.53485 0.91797 0.93131 0.75613 0.02592 0.09094 0.24731 1.17430 0.81432 0.73364 0.69136 0.94414 0.92099 0.80917 0.22162 0.20505 0.10886 1.17431 0.81431 0.73454 0.68278 0.80763 0.93941 0.92394 0.10834 0.22808 0.20832 1.17442 0.81415 0.75493 0.53908 0.93651 0.90961 0.75658 0.14442 -0.02431 0.24433 0.51201 0.25453 0.51374 0.27973 0.50992 0.24902 0.50977 0.25997 0.51010 0.28635 0.50996 0.28502 0.50983 0.25986 0.51110 0.24555 0.51114 0.28839 0.51273 0.26515 0.51531 0.23582 0.51644 0.24303 0.51602 0.24249 0.51889 0.24032 0.51579 0.25546 0.51584 0.25788 0.51644 0.25989 0.51647 0.26005 0.51333 0.26737 0.50804 0.30534 0.51581 0.25869 0.51386 0.25634 0.50909 0.30629 0.51345 0.26738 0.51607 0.25617 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 47 S N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.181962 -0.079962 -0.489105 -0.343790 0.371968 0.446484 -0.420752 0.505455 -0.664597 -0.672478 -0.362312 -0.380665 -0.423174 -0.349168 -0.408709 -0.252282 -0.259296 -0.241266 -0.246251 -0.623454 -0.621669 -0.249721 0.233465 0.206534 0.241065 0.230253 0.203542 0.205022 0.230317 0.243348 0.200477 0.222117 0.248873 0.240528 0.241492 0.240791 0.228758 0.226276 0.223665 0.223480 0.219303 0.186626 0.225504 0.229798 0.184617 0.219175 0.227754 0.00000 4.50652913e-01 5.27336459e-01 7.27861294e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1454 1.3404 1.8500 2.5556 -131.7333 -131.2897 -140.6913 3.7094 -1.6877 -3.5364 2.8381 3.2817 -6.1198 3.7094 -1.6877 -3.5364 -70.1764 28.1804 75.7958 -4.6987 -6.7719 15.0612 9.7372 18.0791 25.3676 -4.9879 -4249.9274 -3423.6413 -1716.1770 83.1111 -50.2997 182.5643 68.3571 -28.2312 117.6685 -1207.9165 -1125.8773 -854.1232 41.6378 36.1073 56.7549 0 -1228.6984448 4.399E-9 2.259E-5 2.1100919,2.4398576,-4.5499495,2.7578511,-1.254776,-2.6292577 C01 [X(C20H25N1S1)] 0.4506529 0.5273365 0.7278613 @ 0.000089861 -0.000040512 -0.000014596 0.000004435 -0.000011157 -0.000009671 0.000010947 0.000017793 -0.000055327 -0.000057898 -0.000080706 -0.000005811 -0.000043943 0.000049139 0.000051901 -0.000007540 0.000041598 0.000032312 -0.000039548 0.000013422 -0.000066801 -0.000010396 -0.000031277 0.000053636 0.000017256 0.000053328 0.000001994 0.000011604 0.000003296 -0.000011465 0.000000836 0.000053933 -0.000004511 -0.000021019 0.000006653 -0.000007262 0.000004041 -0.000005518 -0.000005566 -0.000003368 0.000003259 -0.000026156 0.000028656 -0.000006671 0.000025904 -0.000002897 -0.000013202 0.000010971 0.000011205 0.000007811 0.000002616 0.000017188 0.000022706 0.000010474 -0.000015741 -0.000002171 -0.000002314 0.000010352 -0.000053267 0.000010986 -0.000001290 0.000007324 -0.000049286 0.000004937 -0.000011308 0.000010060 -0.000036433 -0.000006362 -0.000028629 0.000021181 0.000005418 -0.000000037 -0.000016623 0.000016330 -0.000000166 -0.000012826 -0.000000488 0.000004610 0.000004665 0.000007788 0.000021349 -0.000005218 0.000014521 -0.000008395 -0.000013520 0.000002763 -0.000014639 -0.000011751 -0.000016374 0.000007077 -0.000008322 -0.000006763 -0.000009635 0.000011884 -0.000020447 0.000000611 0.000005312 -0.000009197 0.000005988 0.000013186 -0.000001896 0.000002929 0.000017812 -0.000006076 0.000047399 0.000013814 0.000000777 -0.000001369 0.000007152 -0.000007672 0.000007740 0.000009099 0.000000532 0.000004197 0.000001020 0.000004766 0.000009748 -0.000006313 -0.000002930 0.000006997 -0.000001478 -0.000000218 -0.000005260 0.000015769 0.000019534 0.000004886 0.000015245 -0.000021360 -0.000010330 -0.000004332 0.000003981 -0.000008484 -0.000009646 0.000000326 0.000006411 -0.000011834 -0.000000869 -0.000009799 -0.000005521 -0.000000557 0.000014713 286.2856999999998 AuxInfo=1/0/N:9,10,20,21,22,18,19,17,16,14,15,13,12,7,11,8,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:47SNCCC3C3CC3CCCC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s3;s3;s4;s4;s2s7;s5;s6;s8;s8;s12;s13s16;s14;s15;s2;s2;s18s19;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000187762 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H25NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2856999999998 0 1 AuxInfo=1/0/N:9,10,20,21,22,18,19,17,16,14,15,13,12,7,11,8,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:47SNCCC3C3CC3CCCC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s3;s3;s4;s4;s2s7;s5;s6;s8;s8;s12;s13s16;s14;s15;s2;s2;s18s19;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1595.inp" -scrdir="/scratch/" chk=000187762-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 000187762 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 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000380 0.000089 0.076678 0.025202 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.652308e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1976.5776555047 278 640 278 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 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 0 286.2856999999998 AuxInfo=1/0/N:9,10,20,21,22,18,19,17,16,14,15,13,12,7,11,8,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:47SNCCC3C3CC3CCCC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s3;s3;s4;s4;s2s7;s5;s6;s8;s8;s12;s13s16;s14;s15;s2;s2;s18s19;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.627826 0.000000 1.948225 3.916997 0.000000 1.932425 5.352958 2.870583 0.000000 2.746265 4.430774 1.532688 2.527210 0.000000 2.743305 5.101560 2.533817 1.529328 1.414368 0.000000 2.865863 2.505848 1.556064 3.925049 2.551537 3.585920 0.000000 2.826793 5.079269 1.541220 3.936075 2.550438 3.610678 2.574269 0.000000 2.828876 6.865444 3.944439 1.548239 3.594196 2.550420 5.234861 4.577350 0.000000 2.842575 5.258519 3.940504 1.547534 3.611021 2.553981 4.549361 5.231447 2.549649 0.000000 3.334573 1.484964 2.613179 3.918603 3.022750 3.637178 1.540334 3.971629 5.426669 4.012921 0.000000 4.131339 4.824990 2.574587 3.836816 1.416524 2.450423 3.180420 3.172411 4.783415 4.811000 3.641556 0.000000 4.128940 5.996269 3.841493 2.578171 2.448499 1.417143 4.770575 4.809984 3.180792 3.180518 4.622606 2.822803 0.000000 3.458827 6.369012 2.561976 4.117234 2.946571 3.731915 3.878923 1.421526 4.310241 5.604604 5.146500 3.421316 4.715419 0.000000 3.759569 5.244116 2.593628 5.192809 3.811317 4.956401 2.934893 1.418671 5.861300 6.371695 4.469001 4.245481 6.172450 2.434505 0.000000 5.153719 5.761079 3.866828 4.361386 2.451445 2.832638 4.471759 4.488448 5.146440 5.169980 4.624584 1.410258 2.447533 4.472703 5.614966 0.000000 5.152953 6.286982 4.362528 3.869308 2.830348 2.453306 5.131561 5.168542 4.482311 4.492671 5.043694 2.446641 1.411193 5.030406 6.450550 1.416358 0.000000 4.678228 7.524298 3.868487 5.438203 4.321121 5.104025 5.025122 2.466176 5.418751 6.943955 6.405537 4.595097 5.994419 1.408892 2.818234 5.566408 6.200331 0.000000 4.906398 6.602052 3.891969 6.295140 4.955284 6.061329 4.340378 2.464896 6.721361 7.580190 5.878202 5.242140 7.201773 2.813170 1.414475 6.524769 7.404375 2.438010 0.000000 5.697515 1.477535 4.548700 6.322806 4.873729 5.751541 3.112383 5.512811 7.823473 6.372457 2.473229 4.840002 6.476242 6.763431 5.559557 5.681579 6.445549 7.824219 6.813447 0.000000 5.346129 1.477555 5.035444 5.824657 5.387551 5.747097 3.798295 6.339605 7.348159 5.324621 2.453572 5.864083 6.501037 7.575803 6.602917 6.603013 6.893525 8.799759 7.980555 2.440819 0.000000 5.295603 7.632940 4.399061 6.407092 5.169867 6.131742 5.219942 2.858417 6.541610 7.836455 6.722898 5.396557 7.135299 2.448788 2.452563 6.512489 7.305463 1.415443 1.411321 7.854372 8.985961 0.000000 3.009100 2.673770 2.193406 4.478468 3.500531 4.440077 1.104662 2.836606 5.699259 5.043741 2.141148 4.223120 5.718585 4.237287 2.763145 5.548752 6.183951 5.224156 4.120440 3.438354 3.923166 5.185313 0.000000 3.842832 2.784406 2.162929 4.762045 2.865709 4.127158 1.108841 2.743523 6.021931 5.469060 2.186679 2.985118 5.146485 3.996254 2.878608 4.284189 5.212012 5.001569 4.165525 2.824713 4.216414 5.079240 1.780712 0.000000 2.999937 7.208864 3.806792 2.198491 3.514198 2.775526 5.267893 4.074633 1.102863 3.514273 5.748628 4.591692 3.445046 3.521770 5.359484 5.024126 4.542368 4.493733 6.045057 8.056222 7.879557 5.689718 5.720905 5.936494 0.000000 3.002807 7.255239 4.526085 2.194675 4.465017 3.505646 5.723069 5.110704 1.104642 2.795022 5.891153 5.745063 4.217549 4.921808 6.261845 6.203365 5.554858 5.930796 7.084518 8.349201 7.643749 6.948667 6.007292 6.614567 1.788093 0.000000 3.834582 7.498790 4.770182 2.195789 4.114175 2.857005 6.024081 5.461187 1.107483 2.805193 6.059865 5.125028 2.967811 5.091065 6.804191 5.188037 4.262075 6.178874 7.655571 8.399097 7.878264 7.394129 6.597899 6.753027 1.795248 1.790007 0.000000 3.844325 6.031656 4.768370 2.194143 4.131443 2.861856 5.428415 6.032142 2.800801 1.107626 4.808995 5.154401 2.969701 6.247110 7.258589 5.215281 4.276251 7.578360 8.435668 7.040563 5.993740 8.584097 6.030266 6.257252 3.817228 3.147245 2.600410 0.000000 3.014058 5.730517 4.520666 2.194477 4.477719 3.508251 5.091364 5.710364 2.797396 1.104501 4.598013 5.767430 4.218218 6.101772 6.746481 6.222913 5.563860 7.368136 7.913233 6.983701 5.690147 8.194351 5.376870 6.105426 3.808109 2.588088 3.156036 1.789261 0.000000 3.031365 4.317563 3.805475 2.199974 3.544192 2.778931 4.039119 5.258750 3.515739 1.102777 3.197026 4.639092 3.437577 5.868151 6.285752 5.060235 4.552378 7.249725 7.595435 5.445380 4.265923 8.022431 4.554810 4.940332 4.368878 3.809969 3.818888 1.791827 1.790639 0.000000 3.750902 2.162424 2.872540 3.796588 2.674742 3.174950 2.196440 4.286096 5.312546 3.856718 1.119420 3.050316 3.883119 5.266330 5.002225 3.782238 4.145584 6.582979 6.377680 2.703418 2.865348 7.067946 3.082977 2.556991 5.662242 5.935700 5.769672 4.437822 4.655110 3.033221 0.000000 2.823125 2.105888 2.824882 3.401767 3.302147 3.544668 2.152751 4.259509 4.897482 3.240842 1.106031 4.236908 4.605436 5.362178 4.849242 5.155046 5.309810 6.658051 6.255240 3.398613 2.547919 7.046740 2.467136 3.081208 5.372305 5.203976 5.554169 4.135559 3.658173 2.409788 1.793412 0.000000 4.618924 4.770507 2.783035 4.703914 2.177612 3.440931 3.085658 3.036153 5.662394 5.702222 3.804390 1.096112 3.918818 3.436384 3.801901 2.177533 3.441448 4.417298 4.711255 4.544499 5.980428 4.980912 4.045997 2.531187 5.372066 6.567334 6.105381 6.146272 6.600830 5.443473 3.381190 4.586964 0.000000 4.622440 6.725579 4.714972 2.797772 3.442445 2.182287 5.656849 5.702559 3.076631 3.063556 5.372058 3.919122 1.096331 5.533103 7.085768 3.439724 2.174222 6.780034 8.101780 7.313208 7.049192 7.978837 6.543408 6.134952 3.547519 4.023710 2.515333 2.500133 4.015392 3.519407 4.653478 5.179075 5.015114 0.000000 3.399252 6.614606 2.745066 3.525612 2.611229 3.059197 4.231023 2.177138 3.537001 5.058860 5.262549 3.144024 3.874889 1.095695 3.428441 3.942378 4.258267 2.170387 3.908850 7.060712 7.701983 3.438567 4.760819 4.446067 2.698517 4.289303 4.180930 5.553203 5.627178 5.451296 5.200687 5.390591 3.476721 4.614423 0.000000 3.947640 4.547513 2.819888 5.522790 4.171209 5.341744 2.563647 2.186464 6.390716 6.500447 4.035890 4.615238 6.598589 3.435420 1.093919 6.022549 6.887223 3.911902 2.163738 4.858520 5.916770 3.432542 2.094005 2.486716 6.044510 6.732288 7.351741 7.450710 6.835391 6.249888 4.737539 4.466586 4.113143 7.516897 4.345730 0.000000 6.182435 6.348753 4.748800 5.456902 3.444043 3.928250 5.202997 5.213125 6.205046 6.234171 5.373460 2.176405 3.440526 5.159651 6.204747 1.095626 2.181903 6.094484 7.006449 6.026519 7.214609 6.965755 6.275723 4.814291 6.025051 7.273242 6.201570 6.234982 7.298142 6.070807 4.502612 6.027125 2.508969 4.344494 4.711882 6.599457 0.000000 6.181327 7.178243 5.458148 4.752850 3.926036 3.445659 6.189396 6.232320 5.211677 5.219288 6.004060 3.439729 2.177124 6.003783 7.510046 2.182054 1.095689 7.099747 8.417376 7.261948 7.679614 8.245827 7.252791 6.229539 5.304348 6.274958 4.789322 4.800799 6.282299 5.308098 5.036753 6.259666 4.347473 2.503073 5.178492 7.960342 2.513891 0.000000 5.397057 8.494762 4.733975 5.897969 4.950377 5.552346 5.997207 3.454187 5.622987 7.440206 7.310263 5.151880 6.266723 2.172395 3.914237 5.914389 6.434072 1.096031 3.433700 8.788441 9.736356 2.180938 6.260391 5.981250 4.592274 6.148260 6.261026 7.964525 7.866146 7.861818 7.393500 7.525602 5.071658 6.963071 2.494175 5.007933 6.389375 7.228061 0.000000 5.745368 6.994965 4.767133 7.258424 5.914319 7.061232 4.952611 3.451909 7.731700 8.473429 6.471596 6.154545 8.224856 3.909236 2.175223 7.458058 8.400974 3.434447 1.096101 7.131624 8.383268 2.177325 4.561011 4.702299 7.085770 8.033549 8.693952 9.374019 8.757424 8.421937 7.064501 6.880873 5.522772 9.138790 5.004922 2.479820 7.881063 9.416348 4.344322 0.000000 6.615176 2.119830 5.559944 7.325172 5.968882 6.827710 4.062526 6.458680 8.835784 7.276293 3.420592 5.929402 7.548069 7.753547 6.349379 6.745444 7.511043 8.757193 7.544791 1.104838 2.648271 8.673287 4.183197 3.772747 9.094712 9.305233 9.425917 7.953399 7.813406 6.302161 3.733891 4.212721 5.579508 8.355052 8.108460 5.536107 7.030440 8.292566 9.750302 7.735387 0.000000 6.053623 2.175953 4.838838 6.346259 4.806931 5.588329 3.609557 5.891525 7.849018 6.338732 2.798157 4.568194 6.080394 7.008935 6.138122 5.159382 5.888236 8.127030 7.392921 1.121022 2.795136 8.304588 4.193830 3.269416 8.115092 8.475044 8.291630 6.850878 7.074814 5.399565 2.556963 3.735467 4.364294 6.897018 7.165940 5.582961 5.402602 6.591790 9.016588 7.809244 1.801361 0.000000 5.611150 2.131897 4.200769 6.391865 4.640302 5.729870 2.791475 4.900704 7.814807 6.699095 2.741032 4.480207 6.522588 6.148126 4.791572 5.456948 6.405720 7.088266 5.952546 1.103451 3.399963 7.012198 3.098328 2.168761 7.896012 8.380757 8.451643 7.413015 7.332613 5.886558 3.028445 3.773166 3.966797 7.457418 6.563923 4.096152 5.738748 7.272429 8.068632 6.221171 1.781914 1.799269 0.000000 4.943320 2.121374 5.043517 5.471195 5.504036 5.683246 3.978435 6.378729 6.930824 4.820131 2.681051 6.219907 6.525632 7.587558 6.687634 6.995639 7.131968 8.826859 8.069085 3.395071 1.104370 9.046897 3.957515 4.639350 7.543769 7.082218 7.492293 5.553354 4.996521 3.804126 3.243884 2.300984 6.449538 6.962086 7.681705 6.032846 7.728857 7.944909 9.747722 8.495784 3.644619 3.812862 4.230122 0.000000 5.719495 2.181966 5.367401 5.830670 5.402495 5.613312 4.290109 6.766706 7.359140 5.200331 2.800745 5.759187 6.138145 7.894246 7.203445 6.271210 6.446465 9.181703 8.598727 2.787975 1.120749 9.502585 4.654785 4.646746 7.953801 7.741225 7.741787 5.683006 5.691371 4.102174 2.767152 2.924032 5.989281 6.617581 7.885437 6.626016 6.835225 7.116257 10.054536 9.088443 3.083969 2.678162 3.820309 1.800649 0.000000 6.312685 2.122175 5.951303 6.907390 6.388127 6.826917 4.592815 7.154831 8.423755 6.399654 3.407574 6.779587 7.576459 8.450179 7.250400 7.531989 7.901562 9.612422 8.579450 2.666113 1.105189 9.677953 4.569890 4.878353 8.937681 8.685757 8.974760 7.068216 6.705399 5.341820 3.858969 3.574400 6.781101 8.137877 8.656760 6.452899 8.063400 8.666201 10.587475 8.864899 2.392701 3.127706 3.650632 1.787550 1.798606 0.000000 6.329032 8.662597 5.494765 7.428147 6.230298 7.165790 6.283823 3.954193 7.449287 8.876214 7.798115 6.385223 8.117811 3.443019 3.446961 7.435987 8.242086 2.184871 2.181377 8.833428 10.031329 1.095777 6.200051 6.094294 6.538057 7.816850 8.278103 9.608034 9.203849 9.097193 8.148682 8.128169 5.927056 8.940755 4.344376 4.335665 7.813717 9.138673 2.517993 2.514309 9.613113 9.297358 7.946954 10.097172 10.568703 10.690031 0.000000 C20H25NS 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 0 286.2856999999998 AuxInfo=1/0/N:9,10,20,21,22,18,19,17,16,14,15,13,12,7,11,8,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:47SNCCC3C3CC3CCCC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s3;s3;s4;s4;s2s7;s5;s6;s8;s8;s12;s13s16;s14;s15;s2;s2;s18s19;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2837485 0.2294452 0.1798360 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 86441 LenC2= 15676 LenP2D= 48869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.77D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 270 271 271 271 271 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1228.30659595989 -1228.43364311445 -0.127047154558 -1228.68159112893 -0.247948014478 -1228.68259897140 -0.001007842475 -1228.69690132968 -0.014302358273 -1228.69831883513 -0.001417505450 -1228.69838257916 -0.000063744031 -1228.69839315357 -0.000010574413 -1228.69841348525 -0.000020331674 -1228.69841869227 -0.000005207020 -1228.69841745996 0.000001232303 -1228.69841898022 -0.000001520256 -1228.69841899327 -0.000000013048 -1228.69841899413 -0.000000000862 -1228.69841899420 -0.000000000074 -1228.69841899428 -0.000000000081 -1228.69841899422 0.000000000059 -1228.69841899 17 1.223060236611e+03 -6.826813312145e+03 2.398477001035e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254296 IEndB= 254296 NGot= 402653184 MDV= 402493091 LenX= 402493091 LenY= 402415366 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652432 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= 820000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 4.27D+02 7.37D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 1.00D+02 1.54D+00. 141 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 3.40D-01 5.43D-02. 141 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 1.19D-04 7.86D-04. 82 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 2.18D-08 1.79D-05. 6 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 2.66D-12 1.30D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 1.66D-15 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 655 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.019 24.736 257.318 -5.318 2.138 204.139 380.134 54.812 495.935 -18.646 7.460 388.503 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9438S 2017-10-11T20:04:54.000+02:00 -88.06108 -13.98242 -9.95091 -9.94829 -9.91933 -9.91845 -9.91462 -9.91097 -9.91050 -9.91006 -9.90854 -9.90733 -9.90399 -9.90362 -9.90242 -9.90203 -9.90161 -9.90023 -9.89872 -9.89418 -9.89051 -9.88960 -7.66202 -5.68533 -5.68104 -5.67102 -0.82797 -0.80388 -0.77405 -0.74639 -0.73285 -0.67758 -0.67199 -0.66916 -0.66672 -0.63753 -0.62928 -0.62203 -0.60109 -0.56777 -0.54956 -0.54450 -0.53662 -0.51338 -0.50041 -0.49630 -0.46199 -0.43950 -0.42397 -0.41937 -0.41230 -0.40967 -0.40430 -0.39797 -0.39452 -0.38765 -0.38487 -0.38141 -0.37239 -0.36771 -0.36435 -0.35508 -0.34646 -0.34028 -0.33787 -0.32786 -0.32224 -0.32042 -0.31672 -0.30956 -0.30813 -0.30502 -0.29940 -0.29299 -0.29186 -0.28352 -0.27716 -0.26069 -0.23085 -0.22417 -0.22139 -0.21382 -0.17796 -0.15342 -0.04658 -0.04518 -0.03956 -0.03145 -0.00268 0.03098 0.07571 0.08314 0.08420 0.08782 0.09358 0.10217 0.10789 0.11264 0.11480 0.11792 0.12109 0.12228 0.12974 0.13297 0.13691 0.13866 0.14090 0.14558 0.15072 0.15827 0.16114 0.16353 0.17313 0.17927 0.18353 0.18545 0.18916 0.18946 0.19613 0.19870 0.20234 0.20690 0.21611 0.21966 0.22372 0.22712 0.23258 0.23538 0.24644 0.24921 0.25407 0.25555 0.26031 0.26886 0.27353 0.28089 0.28699 0.28962 0.29618 0.29773 0.30389 0.31176 0.31884 0.32646 0.33116 0.33379 0.34094 0.34742 0.35106 0.35620 0.36022 0.36567 0.36975 0.37228 0.37542 0.38077 0.38484 0.39048 0.39353 0.39471 0.40169 0.40568 0.41079 0.41887 0.42330 0.42895 0.43692 0.44925 0.45284 0.46265 0.46432 0.46503 0.47341 0.48012 0.48554 0.48798 0.49721 0.51674 0.52215 0.53952 0.54525 0.55019 0.55766 0.57115 0.59687 0.60135 0.61771 0.61930 0.62417 0.63517 0.63869 0.65690 0.66970 0.67335 0.68726 0.70016 0.70578 0.72257 0.72605 0.74189 0.77205 0.78209 0.82247 0.82391 0.85422 0.87622 0.90009 0.90840 0.92131 0.92472 0.93342 0.93638 0.95098 0.95667 0.97057 0.97994 0.98550 1.00407 1.01325 1.03017 1.03433 1.04473 1.05741 1.06139 1.07878 1.09785 1.10560 1.10797 1.12277 1.13454 1.13906 1.14084 1.16276 1.16713 1.17243 1.18687 1.20424 1.21373 1.22162 1.22886 1.27705 1.28688 1.30968 1.31819 1.34715 1.35581 1.35865 1.40638 1.46532 1.51043 1.52542 1.56601 5.19236 5.24264 5.34511 7.51817 22.31182 22.39064 22.53383 22.53726 22.56411 22.56536 22.58731 22.59578 22.60389 22.61510 22.64444 22.65470 22.66697 22.68377 22.69067 22.70423 22.73280 22.75703 22.79252 22.80840 31.54493 191.76877 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 47 S N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.182163 -0.079915 -0.489739 -0.343785 0.371972 0.446516 -0.420659 0.505876 -0.664535 -0.672460 -0.362193 -0.380770 -0.423186 -0.349370 -0.408673 -0.252369 -0.259233 -0.241271 -0.246247 -0.623471 -0.621710 -0.249739 0.233465 0.206524 0.241067 0.230252 0.203528 0.205033 0.230311 0.243363 0.200465 0.222110 0.248892 0.240571 0.241511 0.240781 0.228785 0.226254 0.223665 0.223457 0.219294 0.186609 0.225517 0.229802 0.184608 0.219179 0.227757 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 S N C C C C C C C C C C C C C C C C C C C C 0.182163 -0.079915 -0.489739 -0.343785 0.371972 0.446516 0.019329 0.505876 0.010313 0.006247 0.060382 -0.131878 -0.182615 -0.107859 -0.167892 -0.023584 -0.032979 -0.017606 -0.022790 0.007949 0.011877 -0.021982 0.00000 3.29326111e-01 5.34185931e-01 7.85906383e-01 2.40018740e+02 2.47360610e+01 2.57318159e+02 -5.31772297e+00 2.13847521e+00 2.04139235e+02 -13.1976 -6.5174 -0.0022 -0.0021 -0.0018 2.4106 15.6942 24.9095 43.0049 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6531 24.7756 42.8660 48.1361 59.1804 68.7915 92.8292 118.6653 133.0282 191.1666 204.9730 214.8240 218.1129 228.7096 229.3541 237.1871 251.4800 261.9626 272.9691 289.2987 290.2878 334.8679 344.4340 356.6838 396.1071 401.3297 408.8519 421.5486 436.3187 475.6333 497.7037 524.8024 547.8012 589.4505 614.4994 617.0963 629.6874 649.1368 701.0946 723.4935 753.6352 765.6227 769.3828 785.3728 808.6475 836.9977 849.6840 870.1487 891.1404 917.2984 925.6798 930.9556 950.7098 976.5406 987.1406 990.1298 993.8114 1001.4335 1016.9269 1027.4512 1030.5124 1032.1687 1037.0575 1053.4110 1080.7584 1083.1967 1091.9916 1102.3593 1110.2458 1134.0348 1146.1115 1159.0696 1161.8891 1171.9052 1173.8336 1189.1069 1194.5162 1206.9071 1248.0022 1261.4849 1270.4999 1274.3772 1297.2820 1307.0670 1322.6722 1366.4261 1375.1857 1375.4915 1380.3940 1394.2123 1417.8359 1430.9253 1435.2791 1440.8717 1453.1770 1453.9612 1459.6340 1461.7629 1467.0502 1468.8768 1473.9612 1476.1422 1479.1964 1481.3751 1482.6958 1486.8818 1586.2852 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