Gaussian 09 GINC-KIMIK2073 CBGUSER 000049997 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 326.24029999999976 0 1 AuxInfo=1/0/N:8,9,10,11,26,24,25,19,17,22,23,20,16,15,14,21,18,13,7,12,5,6,4,2,3,1/E:(1,2,3,4)(6,7)(10,11)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,23.1,24.1/rA:49OO1ON1CCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s6;s1s2s7;s1;s13;s4s13;s14;s14;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-539.inp" -scrdir="/scratch/" chk=000049997.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000049997 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R50 R51 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 12 13 12 18 21 15 6 7 8 9 7 10 11 12 27 28 29 30 31 32 33 34 35 36 37 38 39 14 15 40 16 17 18 41 19 42 20 20 43 44 22 23 24 45 25 46 26 47 26 48 49 1.3623 1.4339 1.2236 1.3611 1.3664 1.1604 1.5006 1.4886 1.4932 1.4928 1.4885 1.4921 1.4932 1.4987 1.0859 1.0961 1.0964 1.092 1.096 1.0954 1.0947 1.0969 1.0915 1.0961 1.0953 1.0961 1.0945 1.4912 1.4773 1.0986 1.3949 1.3949 1.3948 1.0874 1.3947 1.0868 1.3949 1.3949 1.0861 1.0866 1.3922 1.3921 1.3949 1.0866 1.3948 1.0864 1.3947 1.0861 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 6 6 7 7 8 5 5 7 7 10 5 5 6 6 12 5 5 5 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 6 6 6 37 37 38 1 1 2 1 1 1 14 14 15 13 13 16 14 14 18 14 14 19 3 3 16 17 17 20 18 18 19 3 3 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 3 5 5 5 5 5 6 6 6 6 6 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 21 8 9 8 9 9 10 11 10 11 11 12 27 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 7 7 14 15 40 15 40 40 16 17 17 18 41 41 19 42 42 16 20 20 20 43 43 19 44 44 22 23 23 24 45 45 25 46 46 26 47 47 26 48 48 25 49 49 115.3335 121.1384 118.857 119.0775 119.745 116.6963 112.9977 118.8997 118.807 116.6685 119.6909 113.1851 119.4793 117.5019 119.4517 117.777 112.7918 109.8425 110.1971 115.8569 107.3371 107.1455 106.07 110.5795 110.4263 113.675 107.6571 106.242 107.9987 109.2752 116.8675 110.3852 106.0513 106.6301 107.0959 110.5125 110.6056 113.2661 107.6997 108.2439 106.2722 126.5238 109.4247 124.0515 109.9504 109.3546 107.3724 112.6129 109.0239 108.3761 119.9998 120.0003 119.9999 119.9962 119.6757 120.3229 120.0057 120.9564 119.0379 120.0152 119.9879 119.9969 119.9961 120.0147 119.9893 120.0053 120.33 119.6647 119.8107 119.7937 120.3956 119.8028 121.5337 118.6557 119.7958 120.4767 119.7274 120.0032 120.0014 119.9953 120.0048 120.0082 119.987 119.9977 120.0006 120.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A87 A88 4 4 15 15 13 13 2 2 -1 -2 180.5596 estimate D2E/DX2|estimate D2E/DX2 179.9741 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 13 13 12 12 12 21 21 18 18 8 8 9 9 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 5 5 6 6 27 27 1 1 15 15 40 40 13 13 17 17 13 13 16 16 14 14 41 41 14 14 42 42 3 3 16 16 17 17 43 43 3 3 23 23 3 3 22 22 21 21 45 45 21 21 46 46 22 22 47 47 23 23 48 48 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 13 13 13 18 18 21 21 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 2 7 14 15 40 16 20 22 23 10 11 10 11 12 27 12 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 27 12 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 2 1 2 1 2 16 17 16 17 16 17 18 41 18 41 19 42 19 42 3 20 3 20 20 43 20 43 19 44 19 44 18 44 18 44 24 45 24 45 25 46 25 46 26 47 26 47 26 48 26 48 25 49 25 49 24 49 24 49 0.0066 179.9756 175.8711 -59.9999 57.3873 -45.0397 135.0076 -45.0078 135.0267 3.7782 -140.9858 148.5484 3.7844 1.1667 143.9154 -141.1149 1.6338 80.0825 -161.8632 -41.4622 149.7147 -92.231 28.17 -66.7094 51.3449 171.7459 165.9599 -74.9906 46.5643 97.4295 -143.5211 -21.9662 -47.3282 71.7213 -166.7238 0.1791 -142.9738 142.6961 -0.4568 -86.2965 34.0702 156.7417 -154.7661 -34.3994 88.2721 60.339 -179.2944 -56.6228 71.2589 -169.567 -50.3897 140.858 -99.9678 19.2094 -75.4102 43.7639 162.9412 -125.3032 54.6666 -54.5491 125.4207 90.3151 -89.7151 63.8976 -116.1294 -58.3194 121.6535 -178.6409 1.332 179.9753 0.8018 0.0023 -179.1711 -179.9699 0.0493 0.0031 -179.9777 -179.963 -0.0103 -0.795 179.1578 -0.0005 -179.9908 179.9806 -0.0097 179.9656 -0.0618 0.0128 179.9855 -0.0074 -179.9802 179.9829 0.0101 -179.9598 -0.9937 0.0055 178.9716 179.9637 -0.0595 -0.0016 179.9752 -0.0091 179.8527 -179.005 0.8569 0.0015 179.9915 -179.9756 0.0145 0.009 179.999 -179.8529 0.1371 -0.0052 -179.9951 -179.9952 0.0148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 294 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 49 49 49 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= 20503 NPrTT= 104811 LenC2= 17725 LenP2D= 54727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.40D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00239 0.00393 0.00621 0.00881 0.00893 0.01042 0.01602 0.01680 0.02013 0.02145 0.02155 0.02156 0.02157 0.02157 0.02158 0.02158 0.02160 0.02163 0.02168 0.02170 0.02175 0.02183 0.02190 0.02209 0.02220 0.02248 0.02347 0.02417 0.02529 0.03023 0.03202 0.03578 0.04751 0.05508 0.05610 0.05633 0.05661 0.05700 0.05904 0.06006 0.06048 0.06062 0.06227 0.07194 0.07944 0.08282 0.09943 0.10462 0.12534 0.13927 0.14873 0.15651 0.15913 0.15972 0.15984 0.15992 0.15995 0.16000 0.16000 0.16001 0.16004 0.16006 0.16008 0.16011 0.16018 0.16057 0.16099 0.16148 0.16162 0.16358 0.16566 0.17900 0.19003 0.19668 0.19959 0.21571 0.21947 0.21998 0.22028 0.23244 0.23467 0.23514 0.23789 0.24175 0.24496 0.25037 0.25225 0.26092 0.26981 0.29290 0.29798 0.32893 0.33178 0.33247 0.33458 0.33731 0.33905 0.34068 0.34085 0.34113 0.34121 0.34154 0.34180 0.34233 0.34298 0.34382 0.34520 0.34705 0.34823 0.34938 0.35047 0.35173 0.35220 0.35234 0.35257 0.35260 0.35267 0.35276 0.35314 0.35525 0.36204 0.37171 0.39007 0.42326 0.42368 0.42509 0.42663 0.45941 0.46260 0.46452 0.46473 0.46590 0.46629 0.46860 0.47768 0.49339 0.52104 0.54247 0.91075 1.24804 RFO step: Lambda=-5.68741898D-08. 1 2 3 0.00208830 0.00000234 0.00000000 0.00000088 0.00000006 0.00000006 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 R50 R51 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 2.69164 2.85763 2.37809 2.66972 2.68818 2.25261 2.90488 2.97633 2.89109 2.89445 2.97746 2.89102 2.89462 2.78344 2.06779 2.09136 2.09036 2.07877 2.08960 2.09189 2.08329 2.09131 2.07888 2.09007 2.09189 2.08946 2.08353 2.87632 2.78199 2.09385 2.67303 2.67789 2.66966 2.06918 2.66894 2.06970 2.67116 2.66521 2.06909 2.06721 2.67227 2.66633 2.66960 2.06842 2.66880 2.06733 2.67325 2.07023 2.67345 2.07000 2.06925 2.00733 2.11992 2.09353 2.10202 2.08785 2.01181 1.95223 2.09385 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0.00019 0.00008 -0.00024 -0.00021 -0.00002 0.00001 -0.00009 -0.00012 0.00002 -0.00001 -0.00009 -0.00006 0.00004 0.00008 0.00016 0.00010 0.00003 -0.00004 -0.00004 -0.00005 -0.00008 -0.00009 -0.00009 -0.00004 -0.00002 0.00003 -0.00002 0.00001 -0.00001 0.00002 0.00009 0.00006 0.00003 0.00000 2.69168 2.85726 2.37811 2.66974 2.68816 2.25267 2.90502 2.97644 2.89121 2.89449 2.97740 2.89110 2.89460 2.78342 2.06782 2.09135 2.09035 2.07878 2.08960 2.09189 2.08330 2.09128 2.07884 2.09008 2.09189 2.08947 2.08353 2.87633 2.78206 2.09388 2.67300 2.67788 2.66964 2.06920 2.66897 2.06972 2.67116 2.66522 2.06909 2.06721 2.67230 2.66636 2.66961 2.06841 2.66877 2.06733 2.67322 2.07025 2.67348 2.07001 2.06924 2.00740 2.11998 2.09363 2.10215 2.08791 2.01174 1.95211 2.09394 2.10185 2.08739 2.01197 1.95247 2.14500 2.00905 2.14630 2.00813 1.96202 1.91485 1.92000 1.97492 1.87991 1.89471 1.87671 1.92016 1.92362 1.97718 1.87996 1.87815 1.88159 1.91522 1.97539 1.91989 1.89527 1.87926 1.87600 1.92310 1.92023 1.97782 1.88019 1.88210 1.87720 2.12155 1.90488 2.25675 1.91981 1.84331 1.86388 1.99630 1.91897 1.91582 2.11482 2.06562 2.10252 2.07885 2.10222 2.10199 2.08696 2.08982 2.10639 2.15347 2.01564 2.11160 2.10401 2.09294 2.08623 2.08235 2.07498 2.12583 2.13890 2.02390 2.11689 2.07452 2.10385 2.10478 2.07996 2.07865 2.12458 2.10543 2.08185 2.09588 2.10153 2.08526 2.09638 2.08796 2.09713 2.09809 3.13595 3.16962 0.00843 -3.13209 1.76231 -2.35834 -0.31949 -0.51513 2.70136 -0.72394 2.50651 0.00099 -2.56233 2.56347 0.00015 0.02440 2.53042 -2.38215 0.12388 1.42376 -2.79438 -0.69499 2.66909 -1.54905 0.55033 -1.18458 0.88047 2.97985 2.70508 -1.50754 0.60222 1.48984 -2.72277 -0.61301 -0.97271 1.09786 -3.07557 -0.02189 -2.52849 2.38492 -0.12168 -1.42289 0.69717 2.79587 -2.66742 -0.54737 1.55134 1.18602 -2.97711 -0.87840 1.50441 -2.70820 -0.60607 2.71897 -1.49363 0.60849 -1.10178 0.96880 3.07092 2.52352 -0.61689 -2.51886 0.62391 0.00245 -3.13796 1.54532 -1.57315 -0.52543 2.63928 -2.69004 0.47467 -3.10654 0.05207 0.01145 -3.11313 3.11657 -0.01747 -0.00207 -3.13611 -3.07671 -0.01399 0.04788 3.11059 -0.00506 3.13526 3.12891 -0.01395 3.07566 -0.05787 0.00701 -3.12651 0.00263 3.13591 -3.13770 -0.00442 -3.06131 0.07052 -0.01321 3.11861 3.06253 -0.07761 0.00857 -3.13156 0.00756 -3.14064 -3.12426 0.01073 0.00182 3.13885 -3.14127 -0.00424 0.00252 -3.14125 -3.13241 0.00701 -0.00729 3.13648 3.13889 -0.00052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000010 0.009937 0.002088 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.663009e-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 R50 R51 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 12 13 12 18 21 15 6 7 8 9 7 10 11 12 27 28 29 30 31 32 33 34 35 36 37 38 39 14 15 40 16 17 18 41 19 42 20 20 43 44 22 23 24 45 25 46 26 47 26 48 49 1.4244 1.5122 1.2584 1.4128 1.4225 1.192 1.5372 1.575 1.5299 1.5317 1.5756 1.5299 1.5318 1.4729 1.0942 1.1067 1.1062 1.1 1.1058 1.107 1.1024 1.1067 1.1001 1.106 1.107 1.1057 1.1026 1.5221 1.4722 1.108 1.4145 1.4171 1.4127 1.095 1.4123 1.0952 1.4135 1.4104 1.0949 1.0939 1.4141 1.411 1.4127 1.0946 1.4123 1.094 1.4146 1.0955 1.4147 1.0954 1.095 -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 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 18 6 6 7 7 8 5 5 7 7 10 5 5 6 6 12 5 5 5 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 6 6 6 37 37 38 1 1 2 1 1 1 14 14 15 13 13 16 14 14 18 14 14 19 3 3 16 17 17 20 18 18 19 3 3 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 3 5 5 5 5 5 6 6 6 6 6 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 21 8 9 8 9 9 10 11 10 11 11 12 27 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 7 7 14 15 40 15 40 40 16 17 17 18 41 41 19 42 42 16 20 20 20 43 43 19 44 44 22 23 23 24 45 45 25 46 46 26 47 47 26 48 48 25 49 49 115.0114 121.4625 119.9506 120.437 119.6247 115.2682 111.8545 119.9685 120.4219 119.6027 115.278 111.8739 122.9067 115.1156 122.9617 115.059 112.4154 109.7148 110.0099 113.1553 107.7079 108.5578 107.5265 110.0173 110.22 113.2828 107.7111 107.6077 107.8079 109.7377 113.1781 110.0047 108.5867 107.6731 107.4882 110.1892 110.0195 113.321 107.726 107.8366 107.5538 121.5614 109.1357 129.3028 110.0 105.5974 106.7878 114.3848 109.9502 109.7785 121.1699 118.3496 120.4671 119.1077 120.4448 120.4402 119.5725 119.7356 120.6905 123.3923 115.4815 120.9856 120.5514 119.9179 119.5306 119.3109 118.8895 121.7979 122.5425 115.9647 121.2915 118.8601 120.541 120.5965 119.1722 119.1004 121.7273 120.6313 119.284 120.0836 120.4072 119.4784 120.1139 119.6333 120.1543 120.2123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 4 15 13 2 -1 179.6762 -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 13 13 12 12 12 21 21 18 18 8 8 9 9 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 5 5 6 6 27 27 1 1 15 15 40 40 13 13 17 17 13 13 16 16 14 14 41 41 14 14 42 42 3 3 16 16 17 17 43 43 3 3 23 23 3 3 22 22 21 21 45 45 21 21 46 46 22 22 47 47 23 23 48 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 12 12 13 13 13 18 18 21 21 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 2 7 14 15 40 16 20 22 23 10 11 10 11 12 27 12 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 27 12 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 2 1 2 1 2 16 17 16 17 16 17 18 41 18 41 19 42 19 42 3 20 3 20 20 43 20 43 19 44 19 44 18 44 18 44 24 45 24 45 25 46 25 46 26 47 26 47 26 48 26 48 25 49 25 49 24 49 24 0.4978 -179.4355 100.8463 -135.2525 -18.4331 -29.3763 154.9022 -41.5864 143.5119 0.05 -146.8089 146.8592 0.0004 1.382 144.9877 -136.5158 7.0899 81.6411 -160.0414 -39.7552 152.9945 -88.688 31.5983 -67.7928 50.5247 170.8109 155.0998 -86.2654 34.6185 85.4674 -155.8977 -35.0138 -55.634 63.0008 -176.1153 -1.2755 -144.8753 136.6404 -6.9594 -81.4391 40.0263 160.2752 -152.7431 -31.2777 88.9712 68.0297 -170.5049 -50.256 86.1781 -155.1863 -34.7467 155.7641 -85.6003 34.8393 -63.1346 55.501 175.9405 144.6179 -35.3087 -144.2944 35.7789 0.1495 -179.7772 88.5619 -90.1147 -30.0677 151.2558 -154.1089 27.2146 -177.9925 2.9864 0.6562 -178.365 178.5733 -0.9917 -0.1129 -179.6779 -176.2991 -0.8047 2.7221 178.2165 -0.2981 179.6353 179.2626 -0.804 176.2361 -3.3034 0.4027 -179.1368 0.1556 179.6812 -179.7781 -0.2525 -175.3948 4.0436 -0.7594 178.6789 175.4605 -4.4522 0.4897 -179.423 0.4359 -179.9422 -179.0021 0.6198 0.1092 179.8449 -179.9804 -0.2448 0.1455 -179.9807 -179.4734 0.4003 -0.4224 179.7039 179.8436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 326.24029999999976 AuxInfo=1/0/N:8,9,10,11,26,24,25,19,17,22,23,20,16,15,14,21,18,13,7,12,5,6,4,2,3,1/E:(1,2,3,4)(6,7)(10,11)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,23.1,24.1/rA:49OO1ON1CCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s6;s1s2s7;s1;s13;s4s13;s14;s14;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310185 0.000000 5.223231 7.312714 0.000000 3.396951 3.345796 5.769252 0.000000 3.529755 3.113249 7.911478 5.333229 0.000000 2.932649 3.568151 6.684778 5.249842 1.500638 0.000000 2.336598 2.407606 7.095426 4.892309 1.488574 1.488480 0.000000 3.970170 3.054673 8.159586 4.693113 1.493152 2.577642 2.578928 0.000000 4.833673 4.223246 9.239065 6.762893 1.492831 2.580290 2.537929 2.489936 0.000000 2.778289 3.844673 5.567631 4.441002 2.577307 1.492104 2.536851 2.943635 3.873320 0.000000 4.013649 4.912764 7.093515 6.641816 2.577036 1.493221 2.578199 3.837899 2.946932 2.492078 0.000000 1.362278 1.223562 6.516220 3.612648 2.580205 2.579762 1.498652 2.967018 3.818474 2.895193 3.856128 0.000000 1.433872 2.722046 4.886790 2.637674 4.771915 4.297384 3.669087 4.909876 6.116407 3.872868 5.418914 2.362922 0.000000 2.395605 4.190240 3.658678 3.489241 5.872095 5.083901 4.718783 6.128270 7.212667 4.460379 5.959097 3.647246 1.491232 0.000000 2.375376 2.789516 5.242743 1.160413 4.918038 4.670709 4.192432 4.602196 6.347922 3.989403 5.989905 2.832744 1.477293 2.469874 0.000000 3.002432 5.004842 2.386927 3.808975 6.105492 5.099084 5.140299 6.323897 7.489223 4.160597 5.848571 4.303616 2.499951 1.394930 3.031203 0.000000 3.446909 5.053022 4.150772 4.548718 6.972388 6.210313 5.685209 7.326159 8.221955 5.747381 6.967155 4.612717 2.499903 1.394867 3.556312 2.416033 0.000000 4.293229 6.364948 1.361079 5.035627 7.362372 6.235120 6.374337 7.651405 8.702375 5.278589 6.777219 5.631485 3.781637 2.415953 4.338516 1.394826 2.789693 0.000000 4.614997 6.402830 3.658534 5.615966 8.095758 7.172456 6.821353 8.498479 9.340400 6.601924 7.763161 5.871045 3.781551 2.415908 4.720289 2.789801 1.394703 2.416076 0.000000 4.957170 6.963194 2.386675 5.819964 8.266616 7.183238 7.119447 8.640612 9.555584 6.403215 7.678673 6.299805 4.280835 2.789602 5.036712 2.415949 2.415781 1.394915 1.394856 0.000000 5.232964 7.352476 1.366426 6.086256 7.397883 6.073822 6.746134 7.708871 8.651444 4.920066 6.306846 6.432317 5.249327 4.259061 5.585795 2.911657 4.996598 2.375522 4.704506 3.531380 0.000000 4.923244 7.145231 2.386768 6.536687 6.855065 5.422225 6.147275 7.418399 7.970689 4.511880 5.386375 6.083121 5.255874 4.369143 5.865627 3.235158 5.069792 2.908096 4.867731 3.882249 1.392172 0.000000 6.033824 7.964411 2.386526 6.398286 7.764019 6.501014 7.356080 7.896564 9.016383 5.191626 6.755600 7.100787 6.081306 5.270291 6.126453 3.882714 6.151120 3.526544 5.932818 4.743218 1.392128 2.416066 0.000000 5.489351 7.579199 3.658522 7.235778 6.690254 5.218698 6.216643 7.316184 7.654783 4.383393 4.903300 6.456648 6.096382 5.452524 6.632407 4.369284 6.276017 4.255629 6.197545 5.269789 2.411270 1.394896 2.789846 0.000000 6.503800 8.355783 3.658241 7.110869 7.618745 6.332097 7.413981 7.800483 8.738217 5.080203 6.376948 7.423115 6.820682 6.197948 6.864013 4.868091 7.177716 4.699843 7.064774 5.932565 2.411093 2.789647 1.394834 2.415926 0.000000 6.257934 8.174621 4.150649 7.501581 7.091115 5.707918 6.872653 7.512128 8.062581 4.683858 5.465022 7.122873 6.827378 6.276256 7.095225 5.070104 7.231557 4.992567 7.177507 6.150758 2.784223 2.415861 2.416168 1.394655 1.395049 0.000000 2.880101 2.966961 7.621313 5.755386 2.210853 2.213875 1.085889 3.476215 2.686554 3.441595 2.754795 2.164705 4.183318 5.140361 4.949183 5.686441 5.901971 6.830566 7.011003 7.420671 7.300616 6.556173 8.033992 6.625083 8.090154 7.424456 0.000000 4.823138 4.122735 8.519193 5.320916 2.131195 3.004809 3.437188 1.096094 2.797475 3.191591 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2.437371 4.332571 1.412722 2.820315 0.000000 4.536372 4.770666 3.690874 5.932568 6.562230 7.358917 5.991307 6.165816 7.206712 7.753728 8.615346 4.928977 3.826339 2.445057 4.922948 2.831337 1.412345 2.437023 0.000000 5.051491 5.814261 2.390011 6.010642 7.358839 8.165372 6.686422 7.160530 7.811642 8.730709 9.283444 5.734069 4.350097 2.828678 5.162271 2.459657 2.451306 1.413516 1.410370 0.000000 5.850031 7.694576 1.422522 5.613542 8.712093 9.265142 7.697498 9.130178 8.836326 10.157082 9.902471 7.076814 5.412151 4.393346 5.356706 2.995027 5.176215 2.473317 4.881592 3.679789 0.000000 5.323105 7.338748 2.487454 5.530857 7.895703 8.449095 6.912780 8.485894 7.858179 9.488412 8.940119 6.533469 5.252909 4.448924 5.235662 3.188544 5.342438 3.042049 5.248067 4.237221 1.414102 0.000000 7.027621 8.922175 2.402474 6.212968 10.049673 10.522009 8.967013 10.504552 10.178372 11.388540 11.096144 8.318369 6.480182 5.544431 6.187848 4.132780 6.365677 3.637945 6.041617 4.786700 1.410959 2.462339 0.000000 6.137173 8.311869 3.756712 6.050583 8.608883 9.053640 7.590380 9.379366 8.436954 10.179354 9.325562 7.384766 6.215575 5.639275 5.971573 4.415368 6.647734 4.424049 6.643754 5.647864 2.433895 1.412693 2.829034 0.000000 7.656867 9.732338 3.702803 6.681375 10.608846 11.003992 9.490271 11.228772 10.619677 11.962098 11.399038 8.995486 7.279525 6.535696 6.821266 5.137587 7.491610 4.852230 7.283939 6.069099 2.434726 2.833951 1.412269 2.445752 0.000000 7.267278 9.461948 4.234644 6.606784 9.959379 10.333539 8.873079 10.723810 9.831436 11.407005 10.578905 8.581918 7.166251 6.580313 6.725822 5.258259 7.617982 5.174075 7.547202 6.434619 2.816102 2.456277 2.453261 1.414622 1.414731 0.000000 2.380658 3.341122 7.260787 5.320729 2.267371 2.267228 1.094225 3.567156 2.725823 3.566451 2.725508 2.143833 3.892127 4.636764 4.541660 5.260657 5.208034 6.271664 6.237290 6.715054 7.201809 6.277999 8.433176 6.804027 8.822372 8.091740 0.000000 5.452420 4.056782 9.732493 8.733792 2.169719 3.096526 3.562807 1.106698 2.846836 3.310742 4.232253 4.153660 6.451550 6.825044 7.681601 7.896369 6.399184 8.496837 7.149626 8.171811 10.193632 9.519551 11.575563 10.382601 12.284671 11.744234 4.410842 0.000000 4.526789 3.498148 8.084757 7.879320 2.173100 3.552046 3.179535 1.106170 2.714012 4.118990 4.819694 3.476128 5.417107 5.469165 6.757124 6.435786 4.958552 6.879660 5.547025 6.493677 8.610107 8.002316 10.008880 8.963050 10.782273 10.317261 3.893184 1.786926 0.000000 4.153481 2.372535 8.576719 7.276211 2.207765 2.859735 2.837554 1.100040 3.506691 2.792523 4.351606 2.802987 4.911476 5.348322 6.188606 6.558633 4.901672 7.253505 5.821272 6.944542 9.130331 8.621509 10.473853 9.589344 11.275284 10.879190 3.870368 1.791585 1.779492 0.000000 4.730083 4.808807 8.096445 8.031438 2.174457 3.544610 3.089250 2.753006 1.105769 4.817127 4.119118 4.101185 6.010006 6.110790 7.070180 6.681864 6.071896 7.156463 6.608187 7.133097 8.239128 7.285495 9.606522 7.933569 10.094648 9.344807 3.111241 3.186992 2.465634 3.735792 0.000000 5.705798 5.368848 9.774703 8.975222 2.177952 3.147779 3.535411 2.815177 1.106981 4.269499 3.406259 4.792856 7.066627 7.441603 8.065072 8.163922 7.397770 8.773769 8.083488 8.747465 9.894561 8.911352 11.244426 9.473786 11.682797 10.874001 3.742063 2.678554 3.069236 3.859286 1.786868 0.000000 4.711776 5.092071 8.792467 7.753347 2.212748 2.848582 2.767623 3.513827 1.102429 4.331863 2.771352 4.160592 6.184640 6.642404 6.964998 7.177367 6.921279 7.903358 7.684744 8.148739 8.707190 7.615545 9.991596 8.023084 10.293485 9.396802 2.463054 3.866723 3.737213 4.381629 1.782017 1.785273 0.000000 5.450163 4.059482 10.877183 8.049264 3.095508 2.169965 3.562531 3.307359 4.232249 1.106672 2.849531 4.153403 6.456067 7.454507 7.260162 8.614165 7.444627 9.616528 8.600784 9.622311 11.154044 10.453787 12.410839 11.135993 12.981816 12.393348 4.410612 3.172730 4.413254 3.164140 5.131815 4.224348 4.648192 0.000000 4.148546 2.375535 9.460520 6.715412 2.861887 2.208057 2.836436 2.796434 4.354035 1.100095 3.506832 2.801151 4.912468 5.888050 5.829617 7.142019 5.815747 8.143873 7.026260 8.105431 9.858924 9.323084 11.099783 10.142652 11.789082 11.353006 3.868302 3.173313 3.772341 2.152868 4.993563 4.706458 4.869491 1.791934 0.000000 4.527559 3.511864 10.180595 6.599873 3.552539 2.172892 3.181713 4.119939 4.819561 1.106019 2.712316 3.481836 5.432535 6.674271 5.961335 7.790095 6.936231 8.958359 8.238577 9.168010 10.363219 9.710379 11.519180 10.325257 12.034741 11.482495 3.893551 4.416475 5.137190 3.770950 5.679980 5.164206 4.971093 1.786387 1.778977 0.000000 5.704815 5.373247 10.979140 8.271741 3.146561 2.177641 3.535456 4.267732 3.404737 2.816223 1.106982 4.794153 7.072897 8.057341 7.642463 8.900547 8.371426 9.923419 9.464258 10.191713 10.937104 9.958336 12.151659 10.339684 12.455605 11.611499 3.741254 4.222899 5.163612 4.702057 4.506065 3.357983 3.195334 2.682425 3.861019 3.067656 0.000000 4.729766 4.817003 10.174675 6.790015 3.544748 2.174507 3.091019 4.816845 4.119485 2.752420 1.105692 4.104724 6.022372 7.200329 6.318788 7.984317 7.758140 9.157896 8.970172 9.613668 10.043932 9.115798 11.159697 9.434914 11.412951 10.608226 3.111933 5.132149 5.679860 4.991266 5.097838 4.507600 3.721453 3.188960 3.733955 2.463031 1.786976 0.000000 4.710402 5.095001 9.637319 7.247741 2.849675 2.213397 2.768071 4.332876 2.773113 3.514397 1.102559 4.161420 6.188331 7.075502 6.660111 7.703222 7.581046 8.709403 8.611510 9.135037 9.451910 8.384483 10.632179 8.663090 10.842560 9.930571 2.462309 4.649001 4.972936 4.869034 3.722363 3.198934 2.094621 3.869889 4.381996 3.735532 1.785705 1.781446 0.000000 2.117147 2.218007 5.862782 3.207747 5.106318 5.011570 3.917445 5.197441 6.297853 5.009165 6.143178 2.473835 1.108018 2.166868 2.121063 3.427314 2.636360 4.581924 4.032167 4.832975 6.377797 6.308978 7.424407 7.311016 8.290231 8.242637 4.324255 6.212227 5.343669 4.529801 6.333795 7.218671 6.554873 6.048356 4.374370 5.038402 7.072195 6.078683 6.453916 0.000000 3.435029 5.325489 2.755549 3.076063 6.876872 7.138975 5.620735 7.338789 7.380418 7.820953 7.864683 4.760430 2.780924 2.183896 2.626874 1.094966 3.451459 2.182235 3.926076 3.451165 2.743832 2.796423 3.718929 3.789587 4.513283 4.546054 5.277211 8.442634 7.076494 7.143867 7.045961 8.475103 7.296524 8.879105 7.490524 7.898640 8.935990 7.864434 7.630655 3.781566 0.000000 3.371614 2.799094 5.324146 5.215569 5.233039 5.771169 4.613304 4.760121 6.256280 5.870050 7.144373 3.335053 2.711126 2.178819 4.071702 3.446584 1.095235 3.915485 2.184784 3.446250 6.251740 6.344695 7.442563 7.612454 8.545288 8.624451 5.150315 5.743136 4.466537 4.138580 5.952770 7.084758 6.808212 6.720960 5.038335 6.306831 7.945514 7.421921 7.376714 2.398312 4.351897 0.000000 5.346962 5.173570 4.558509 6.917891 6.895277 7.790993 6.536296 6.265010 7.544821 8.091343 9.130131 5.507762 4.699585 3.438423 5.879652 3.926233 2.176262 3.428631 1.094915 2.170312 5.819334 6.210489 6.948671 7.614639 8.224538 8.520131 6.900684 7.153338 5.570505 5.893137 6.905582 8.322025 8.147290 8.847755 7.287402 8.662231 9.899229 9.556465 9.181274 4.724044 5.020913 2.517496 0.000000 6.107988 6.816348 2.570295 7.021484 8.205703 9.109506 7.641211 7.935669 8.552163 9.703854 10.226775 6.752925 5.443869 3.922270 6.222094 3.439353 3.452638 2.165358 2.193565 1.093923 3.922586 4.618166 4.886474 5.995678 6.203258 6.678431 7.652767 8.900316 7.174181 7.770815 7.783902 9.446110 8.912987 10.558505 9.068313 10.188805 11.109314 10.606966 10.037449 5.908960 4.338930 4.365333 2.526563 0.000000 4.588467 6.519114 2.748539 5.444419 6.881066 7.526299 5.989983 7.449650 6.812627 8.603482 8.067897 5.686949 4.711680 3.911994 4.947598 2.871139 4.714168 2.833701 4.687640 3.863636 2.184219 1.094561 3.452844 2.183539 3.928402 3.449909 5.384648 8.468078 6.942736 7.637144 6.209076 7.857113 6.622571 9.533499 8.442711 8.904546 9.057511 8.330739 7.517136 5.749962 2.709255 5.652455 5.621795 4.350887 0.000000 7.611502 9.357070 2.587496 6.598132 10.735430 11.212143 9.651711 11.080576 10.954860 11.984072 11.875754 8.876995 6.878771 5.861050 6.588544 4.498456 6.561132 3.855758 6.122690 4.842088 2.165410 3.442809 1.093981 3.922721 2.194597 3.454678 9.203740 12.159461 10.565676 10.969872 10.368660 12.018663 10.838626 13.016154 11.613722 12.109812 12.934634 11.926371 11.476147 7.729452 4.215935 7.635160 6.958122 4.818181 4.341517 0.000000 6.117253 8.324417 4.649889 6.338114 8.244271 8.667218 7.284922 9.141110 7.930072 9.889742 8.789602 7.289969 6.452282 6.041385 6.241751 4.971940 7.062862 5.128613 7.166230 6.295909 3.425828 2.170227 3.924539 1.095521 3.440213 2.180592 6.400789 10.094461 8.768947 9.451997 7.471716 8.932851 7.409758 10.801224 9.964030 10.040558 9.768089 8.920187 8.039133 7.556597 4.343747 7.950339 8.123036 6.698739 2.505732 5.018174 0.000000 8.639735 10.715059 4.572101 7.374484 11.673359 12.025797 10.522496 12.299992 11.696977 12.958371 12.393652 10.000207 8.192018 7.474452 7.630574 6.079519 8.430213 5.775194 8.197097 6.957561 3.426571 3.929343 2.171851 3.440297 1.095397 2.180913 9.849167 13.361189 11.863380 12.322348 11.184204 12.762014 11.349871 13.990958 12.783401 12.988221 13.457844 12.362061 11.839139 9.176328 5.433293 9.485213 9.118572 7.027129 5.023776 2.526717 4.348494 0.000000 8.018049 10.274251 5.329312 7.253038 10.606261 10.916046 9.515804 11.469697 10.398851 12.034429 11.024157 9.330458 8.011338 7.542613 7.477350 6.259226 8.628089 6.251266 8.609077 7.517920 3.911094 3.447060 3.445197 2.180917 2.181637 1.094997 8.661143 12.466098 11.102694 11.670912 9.957387 11.419658 9.869575 13.006426 12.060003 12.065454 12.040301 11.013199 10.318020 9.098614 5.480643 9.610590 9.587925 7.762093 4.353582 4.363330 2.513824 2.515323 0.000000 0.3240569 0.0938650 0.0884959 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= 300 302 302 302 302 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 20503 NPrTT= 104811 LenC2= 16621 LenP2D= 50428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 7.18D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 285 285 285 286 286 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1130.44624124580 -1130.44687065167 -0.000629405867 -1130.74218167325 -0.295311021582 -1129.94325317661 0.798928496642 -1130.91064928497 -0.967396108362 -1130.97285130807 -0.062202023104 -1130.97838492852 -0.005533620447 -1130.97876607550 -0.000381146977 -1130.97879912723 -0.000033051733 -1130.97881283644 -0.000013709203 -1130.97886481896 -0.000051982523 -1130.97887348236 -0.000008663398 -1130.97887183596 0.000001646400 -1130.97887366440 -0.000001828443 -1130.97887372747 -0.000000063072 -1130.97887373007 -0.000000002599 -1130.97887373021 -0.000000000138 -1130.97887373031 -0.000000000106 -1130.97887373025 0.000000000067 -1130.97887373 19 1.127354737328e+03 -7.237887733649e+03 2.677662346400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 402653184 MDV= 402460539 LenX= 402460539 LenY= 402366462 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. 4.69279556e-01 -9.11137637e-01 1.69708600e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018157625 -0.011344354 0.014786765 -0.012105000 0.037312333 -0.019148758 0.041383246 0.011414077 -0.016051219 -0.008169213 0.001535325 -0.070318050 -0.019987431 -0.000821723 -0.012363160 0.018264395 -0.012728740 0.001249183 0.008440434 0.038727280 0.016136889 -0.009274749 0.001370141 -0.016630873 -0.013687384 -0.006654859 0.004647166 0.016437031 -0.015276954 -0.012337723 0.005257015 -0.008225422 0.011108284 -0.025161609 -0.042310304 0.027147182 0.002167282 0.025506199 -0.011216551 0.001338329 -0.002097595 -0.000464158 0.010338316 0.001458053 0.061736456 -0.007541267 -0.004667796 -0.006815637 -0.005564847 0.010887220 0.006612613 -0.017430341 0.009651752 0.008492203 0.003548342 0.004970291 0.001943294 0.016644273 0.003843883 0.005068444 -0.011119161 -0.015025387 0.001087279 -0.005771062 -0.001809439 0.017378590 0.008472026 0.002674046 -0.015547860 -0.003315326 -0.002370161 0.006887971 0.002302398 -0.005583894 -0.005257481 -0.004966456 -0.015061203 -0.000161104 -0.002142586 0.002639235 0.006720008 -0.001395686 -0.006408583 -0.004418235 -0.004932639 0.003658012 -0.001263374 0.004252379 0.002501179 -0.000985173 -0.005505638 0.003062661 -0.002184913 -0.003073799 -0.007620849 -0.001392526 0.001604521 -0.001268122 0.005557676 0.001186647 -0.007320922 -0.004184368 -0.002713270 0.004718745 -0.002526696 0.005184459 0.001503709 0.002851352 -0.001239445 -0.007662314 -0.001272370 0.006853017 -0.000962310 0.001881569 -0.004626401 -0.000026407 0.003788543 -0.003122652 0.007444843 -0.002039958 -0.000960765 -0.004788653 -0.002768324 -0.005375172 0.003855972 0.001395898 0.002664596 0.003819017 0.003217370 0.005667747 -0.002718475 -0.000074293 -0.000089870 0.006277507 0.002714589 0.002369765 0.004840124 -0.003514896 -0.002315206 -0.001746827 0.005688034 0.001125147 -0.002996052 -0.005283142 -0.002072015 -0.006174259 0.000123483 0.070318050 0.013178398 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1131.02610882767 -1131.02614214832 -0.000033320650 -1131.02614132839 0.000000819939 -1131.02614239785 -0.000001069464 -1131.02614244086 -0.000000043013 -1131.02614246451 -0.000000023648 -1131.02614246502 -0.000000000510 -1131.02614246517 -0.000000000150 -1131.02614246520 -0.000000000034 -1131.02614247 9 1.125284082818e+03 -6.960383505168e+03 2.540429086946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 402653184 MDV= 402460539 LenX= 402460539 LenY= 402366462 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816084 -18.808600 -18.770786 -14.026547 -10.038251 -10.007439 -9.980531 -9.973481 -9.957350 -9.939388 -9.937310 -9.937200 -9.925329 -9.922157 -9.921477 -9.919002 -9.916887 -9.915966 -9.914967 -9.914897 -9.912157 -9.910266 -9.897434 -9.896710 -9.888341 -9.887536 -1.012656 -0.989524 -0.938592 -0.846608 -0.812620 -0.799990 -0.781650 -0.739096 -0.700898 -0.689717 -0.685635 -0.682556 -0.666698 -0.652792 -0.638868 -0.614197 -0.591313 -0.587736 -0.567284 -0.554600 -0.534536 -0.506315 -0.502258 -0.488668 -0.465032 -0.462557 -0.460063 -0.444039 -0.429162 -0.426369 -0.424031 -0.419355 -0.409015 -0.403453 -0.402345 -0.398147 -0.396156 -0.384460 -0.371669 -0.365022 -0.362231 -0.357561 -0.354191 -0.351813 -0.344384 -0.342498 -0.340281 -0.334007 -0.332332 -0.330909 -0.328702 -0.326854 -0.319953 -0.312864 -0.307549 -0.301954 -0.300924 -0.294570 -0.293199 -0.268317 -0.249217 -0.245905 -0.243881 -0.238543 -0.233811 -0.232373 -0.200524 -0.071252 -0.060635 -0.054196 -0.044122 -0.035254 -0.024804 -0.018772 0.059883 0.068858 0.072248 0.077655 0.078534 0.085612 0.086537 0.094199 0.099027 0.106185 0.109027 0.115019 0.116087 0.120302 0.125071 0.128192 0.128270 0.131453 0.133817 0.135315 0.142794 0.147569 0.148306 0.152242 0.158235 0.159845 0.167205 0.168900 0.176982 0.182410 0.187797 0.190617 0.194013 0.195474 0.199853 0.206274 0.214609 0.222047 0.224197 0.225045 0.230982 0.234470 0.234960 0.244370 0.250417 0.254780 0.265272 0.267558 0.270626 0.276708 0.279642 0.282103 0.285163 0.292016 0.303790 0.308902 0.312270 0.315152 0.319252 0.323305 0.324432 0.330482 0.338263 0.341219 0.347665 0.348643 0.350649 0.359274 0.360838 0.368720 0.369252 0.371778 0.376936 0.379824 0.384657 0.388209 0.391724 0.394390 0.397251 0.403150 0.407836 0.410300 0.414107 0.417118 0.431408 0.436525 0.439298 0.445844 0.454812 0.460888 0.467067 0.471100 0.474971 0.484727 0.488618 0.499220 0.501175 0.512000 0.517446 0.521421 0.529583 0.543288 0.562788 0.572565 0.579867 0.587098 0.596170 0.602837 0.608016 0.613779 0.617592 0.621392 0.637111 0.642011 0.642991 0.655132 0.662038 0.686606 0.702003 0.708112 0.729856 0.746002 0.768254 0.776420 0.778355 0.790447 0.820228 0.834353 0.860261 0.866592 0.875149 0.890291 0.898256 0.899576 0.911020 0.917423 0.938075 0.941488 0.950882 0.957270 0.977850 0.987987 0.989747 0.998629 1.014119 1.021093 1.030098 1.039546 1.047209 1.061692 1.082360 1.088560 1.096153 1.099679 1.109223 1.113680 1.138198 1.143645 1.148485 1.167559 1.170613 1.179725 1.186771 1.222490 1.227846 1.248994 1.264817 1.274928 1.287541 1.296457 1.304291 1.323425 1.349898 1.370786 1.405095 1.474424 1.481295 1.719126 1.795299 1.808093 22.275218 22.301181 22.353690 22.487965 22.502561 22.511988 22.531200 22.550375 22.566621 22.577748 22.621814 22.626626 22.629143 22.642710 22.647903 22.662263 22.663789 22.669820 22.671420 22.696912 22.760581 22.769400 31.478231 41.507062 41.571257 41.577240 29.115405 29.115386 29.116631 22.047827 15.956947 15.957864 15.956591 15.957102 15.947715 15.954692 15.960066 15.958633 15.954801 15.955574 15.952705 15.954364 15.954385 15.956115 15.955717 15.955187 15.954662 15.956254 15.956345 15.956364 15.956060 15.956065 2.459617 2.549388 2.772202 2.236793 1.440263 1.558071 1.552889 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 48 H 1S 2S 49 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|48 H 1S|2S|49 H 1S|2S 1.13251 0.85912 0.95692 0.92638 0.99799 1.16156 1.22323 0.21140 0.36737 0.44207 1.13251 0.85916 0.97117 0.86943 1.25836 1.05535 1.06929 0.43566 0.23559 0.39297 1.13226 0.85941 0.93900 0.90985 1.10194 1.06285 1.28528 0.29393 0.26574 0.46156 1.16047 0.82958 0.95608 0.76130 0.87962 0.86816 0.95145 0.20636 0.20120 0.18241 1.17436 0.81409 0.73650 0.45273 0.84141 0.89268 0.83600 0.09531 -0.06205 -0.06519 1.17437 0.81409 0.73666 0.45321 0.80127 0.88829 0.87960 0.02794 -0.06353 0.00454 1.17419 0.81412 0.72535 0.61317 0.84792 0.91471 0.90940 0.06662 0.22986 0.16220 1.17421 0.81429 0.72289 0.72439 0.91786 0.87326 0.93140 0.20542 0.15264 0.22190 1.17424 0.81428 0.72589 0.71544 0.92410 0.90248 0.88604 0.22732 0.18899 0.17002 1.17421 0.81429 0.72285 0.72499 0.90789 0.92242 0.89253 0.19417 0.20085 0.18321 1.17424 0.81428 0.72593 0.71506 0.91947 0.86601 0.92725 0.21318 0.14628 0.22535 1.17467 0.81384 0.80770 0.25352 0.79993 0.87463 0.75531 0.02788 0.05518 0.13212 1.17437 0.81393 0.73865 0.68225 0.85443 0.86323 0.86726 0.02205 0.09675 0.07659 1.17438 0.81394 0.75554 0.39146 0.87914 0.87823 0.83400 -0.16492 -0.11711 0.01656 1.17461 0.81367 0.78429 0.34010 0.82228 0.82239 0.87094 0.19130 0.19393 0.18011 1.17430 0.81393 0.74493 0.58911 0.88992 0.89920 0.85267 0.15115 0.24875 0.16563 1.17436 0.81404 0.74990 0.58073 0.90746 0.86325 0.85032 0.20472 0.13768 0.15688 1.17446 0.81398 0.77501 0.31074 0.75931 0.89019 0.88147 0.01853 -0.01200 0.04024 1.17441 0.81413 0.75589 0.52438 0.87615 0.88298 0.84704 0.02754 0.17452 0.12320 1.17436 0.81408 0.75087 0.56961 0.89462 0.86586 0.86331 0.12584 0.12939 0.20459 1.17447 0.81403 0.77548 0.31988 0.94042 0.75492 0.83174 -0.09401 -0.03015 0.16363 1.17434 0.81413 0.75085 0.52287 0.92916 0.90754 0.79338 0.18891 0.02657 0.24843 1.17436 0.81411 0.75169 0.54928 0.90168 0.93815 0.78423 0.12370 0.11251 0.23362 1.17443 0.81415 0.75664 0.52423 0.91251 0.92237 0.76506 0.03116 0.07537 0.22837 1.17443 0.81417 0.75779 0.51661 0.92823 0.90836 0.76382 0.14126 -0.04711 0.23500 1.17441 0.81420 0.75426 0.53137 0.89673 0.93550 0.77485 0.01283 0.12695 0.22608 0.51155 0.22442 0.50874 0.28125 0.50940 0.27925 0.50831 0.23520 0.50940 0.26854 0.50840 0.27350 0.51369 0.27345 0.50873 0.28169 0.50827 0.23523 0.50929 0.27767 0.50836 0.27398 0.50925 0.26656 0.51367 0.27406 0.49766 0.21883 0.50914 0.20378 0.51248 0.22142 0.51513 0.25127 0.51096 0.22637 0.51271 0.22284 0.51138 0.23074 0.51542 0.25565 0.51541 0.25360 0.51532 0.25357 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 48 49 O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.278551 -0.279473 -0.311824 0.003376 0.284152 0.283569 -0.457547 -0.738272 -0.728814 -0.737401 -0.727049 0.305214 -0.189507 0.538802 -0.193608 -0.529583 -0.439342 0.348070 -0.200232 -0.392528 0.349583 -0.356179 -0.383322 -0.204283 -0.192557 -0.247153 0.264032 0.210006 0.211343 0.256496 0.222055 0.218104 0.212857 0.209588 0.256494 0.213037 0.217658 0.224191 0.212265 0.283515 0.287083 0.266103 0.233593 0.262670 0.264452 0.257887 0.228925 0.230998 0.231111 0.00000 -1.11410905e+00 -3.42442780e-01 1.39432083e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8318 -0.8704 3.5440 4.6192 -135.6864 -142.3025 -167.0296 2.7823 1.1424 -2.1433 12.6531 6.0370 -18.6901 2.7823 1.1424 -2.1433 -72.6893 113.0081 66.5652 -2.4589 -26.1397 1.2181 -74.2301 72.5721 32.3492 -6.4199 -11643.1175 -2602.2060 -2207.6716 56.6817 -765.1423 82.1423 63.3158 -545.7966 14.9010 -2438.0829 -2611.3596 -799.6178 54.8739 -160.1428 162.3726 0 -1131.0261425 6.397E-9 1.879E-5 9.4072782,4.4883714,-13.8956496,2.0685551,0.8493325,-1.5934895 C01 [X(C22H23N1O3)] -1.1141091 -0.3424428 1.3943208 @ 0.000073732 0.000035751 -0.000017829 0.000004840 0.000018419 -0.000025668 -0.000022220 -0.000013782 -0.000035808 0.000030562 0.000008073 -0.000058422 -0.000002796 0.000002929 0.000041215 0.000026064 -0.000003650 0.000007360 -0.000054772 -0.000040940 -0.000063092 -0.000007797 0.000035916 0.000025878 0.000007986 -0.000009633 0.000029991 -0.000031135 0.000023813 -0.000019863 0.000004688 -0.000015748 -0.000002596 -0.000020236 -0.000015250 0.000055782 -0.000042715 -0.000020992 -0.000004436 0.000010205 0.000003003 0.000012332 -0.000031590 -0.000029815 0.000064455 -0.000023520 0.000014770 -0.000019913 0.000001331 -0.000004240 -0.000013324 0.000034521 -0.000009681 0.000021666 0.000009669 -0.000003890 0.000012861 -0.000016484 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-0.000001859 -0.000002738 0.000000890 0.000000982 0.000001440 0.000001633 -0.000003832 0.000004781 0.000003788 -0.000003201 326.24029999999976 AuxInfo=1/0/N:8,9,10,11,26,24,25,19,17,22,23,20,16,15,14,21,18,13,7,12,5,6,4,2,3,1/E:(1,2,3,4)(6,7)(10,11)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,23.1,24.1/rA:49OO1ON1CCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s6;s1s2s7;s1;s13;s4s13;s14;s14;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000049997 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C22H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.24029999999976 0 1 AuxInfo=1/0/N:8,9,10,11,26,24,25,19,17,22,23,20,16,15,14,21,18,13,7,12,5,6,4,2,3,1/E:(1,2,3,4)(6,7)(10,11)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,23.1,24.1/rA:49OO1ON1CCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s6;s1s2s7;s1;s13;s4s13;s14;s14;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27188.inp" -scrdir="/scratch/" chk=000049997-Freq.chk nprocshared=8 mem=31GB #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 000049997 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000312 0.000053 0.085957 0.024642 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.165223e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2163.6441768316 306 716 306 93 93 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 49 49 49 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 0 0 326.24029999999976 AuxInfo=1/0/N:8,9,10,11,26,24,25,19,17,22,23,20,16,15,14,21,18,13,7,12,5,6,4,2,3,1/E:(1,2,3,4)(6,7)(10,11)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,23.1,24.1/rA:49OO1ON1CCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s6;s1s2s7;s1;s13;s4s13;s14;s14;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342823 0.000000 5.683446 7.186204 0.000000 3.402880 5.010792 5.723483 0.000000 3.778306 3.219507 8.487058 7.066438 0.000000 3.777734 3.222909 9.136344 6.661858 1.537196 0.000000 2.360886 2.470095 7.565602 5.530521 1.575008 1.575605 0.000000 4.392022 3.113276 8.671998 7.703231 1.529897 2.655522 2.683924 0.000000 4.674793 4.613284 8.744500 7.938944 1.531675 2.663555 2.624153 2.535983 0.000000 4.390104 3.119504 9.899601 6.946187 2.655734 1.529864 2.684114 3.065207 3.987658 0.000000 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6.137173 8.311869 3.756712 6.050583 8.608883 9.053639 7.590380 9.379367 8.436954 10.179354 9.325561 7.384765 6.215574 5.639274 5.971573 4.415367 6.647734 4.424049 6.643754 5.647863 2.433895 1.412693 2.829033 0.000000 7.656867 9.732339 3.702802 6.681375 10.608845 11.003992 9.490271 11.228773 10.619677 11.962098 11.399038 8.995486 7.279525 6.535696 6.821265 5.137587 7.491609 4.852230 7.283939 6.069098 2.434726 2.833952 1.412269 2.445752 0.000000 7.267278 9.461948 4.234644 6.606785 9.959378 10.333539 8.873079 10.723810 9.831435 11.407005 10.578905 8.581917 7.166251 6.580313 6.725822 5.258259 7.617982 5.174075 7.547202 6.434618 2.816102 2.456277 2.453261 1.414622 1.414731 0.000000 2.380658 3.341122 7.260787 5.320729 2.267371 2.267228 1.094226 3.567156 2.725823 3.566451 2.725508 2.143834 3.892127 4.636763 4.541660 5.260657 5.208034 6.271664 6.237291 6.715054 7.201809 6.277999 8.433175 6.804026 8.822372 8.091740 0.000000 5.452420 4.056782 9.732494 8.733792 2.169720 3.096526 3.562807 1.106698 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0.000000 5.705798 5.368848 9.774703 8.975222 2.177952 3.147778 3.535411 2.815177 1.106981 4.269498 3.406258 4.792856 7.066627 7.441603 8.065073 8.163923 7.397770 8.773769 8.083489 8.747466 9.894562 8.911352 11.244427 9.473786 11.682797 10.874001 3.742063 2.678554 3.069236 3.859286 1.786868 0.000000 4.711776 5.092071 8.792467 7.753347 2.212747 2.848582 2.767624 3.513827 1.102429 4.331864 2.771352 4.160593 6.184640 6.642404 6.964998 7.177367 6.921280 7.903358 7.684745 8.148739 8.707190 7.615545 9.991597 8.023084 10.293485 9.396802 2.463054 3.866723 3.737213 4.381629 1.782017 1.785273 0.000000 5.450162 4.059481 10.877183 8.049264 3.095508 2.169965 3.562530 3.307358 4.232249 1.106672 2.849531 4.153403 6.456067 7.454507 7.260163 8.614165 7.444626 9.616528 8.600784 9.622311 11.154044 10.453786 12.410839 11.135992 12.981816 12.393347 4.410611 3.172729 4.413253 3.164139 5.131815 4.224347 4.648192 0.000000 4.148546 2.375535 9.460520 6.715412 2.861888 2.208057 2.836435 2.796434 4.354036 1.100095 3.506832 2.801151 4.912468 5.888051 5.829618 7.142019 5.815747 8.143873 7.026260 8.105431 9.858924 9.323084 11.099783 10.142651 11.789082 11.353006 3.868302 3.173313 3.772341 2.152867 4.993564 4.706458 4.869491 1.791933 0.000000 4.527559 3.511863 10.180595 6.599873 3.552539 2.172892 3.181713 4.119938 4.819561 1.106018 2.712317 3.481837 5.432535 6.674271 5.961335 7.790095 6.936230 8.958359 8.238577 9.168010 10.363219 9.710379 11.519180 10.325257 12.034742 11.482495 3.893551 4.416475 5.137190 3.770950 5.679980 5.164206 4.971094 1.786387 1.778977 0.000000 5.704814 5.373247 10.979141 8.271741 3.146562 2.177642 3.535457 4.267732 3.404738 2.816223 1.106982 4.794153 7.072897 8.057341 7.642463 8.900547 8.371426 9.923419 9.464258 10.191713 10.937104 9.958335 12.151659 10.339684 12.455606 11.611499 3.741254 4.222899 5.163613 4.702057 4.506066 3.357983 3.195334 2.682425 3.861019 3.067656 0.000000 4.729766 4.817003 10.174675 6.790015 3.544748 2.174508 3.091020 4.816846 4.119485 2.752420 1.105693 4.104724 6.022372 7.200328 6.318788 7.984316 7.758140 9.157896 8.970172 9.613668 10.043932 9.115798 11.159697 9.434913 11.412951 10.608226 3.111933 5.132150 5.679861 4.991266 5.097838 4.507601 3.721453 3.188961 3.733956 2.463031 1.786976 0.000000 4.710402 5.095002 9.637319 7.247741 2.849675 2.213398 2.768072 4.332876 2.773114 3.514397 1.102559 4.161421 6.188331 7.075502 6.660111 7.703223 7.581046 8.709403 8.611510 9.135037 9.451911 8.384483 10.632179 8.663090 10.842560 9.930571 2.462309 4.649002 4.972937 4.869034 3.722363 3.198934 2.094621 3.869889 4.381997 3.735532 1.785705 1.781446 0.000000 2.117147 2.218008 5.862782 3.207746 5.106318 5.011570 3.917445 5.197442 6.297853 5.009166 6.143178 2.473835 1.108018 2.166868 2.121063 3.427313 2.636360 4.581923 4.032167 4.832974 6.377797 6.308976 7.424407 7.311015 8.290230 8.242636 4.324255 6.212228 5.343669 4.529801 6.333795 7.218671 6.554873 6.048357 4.374370 5.038402 7.072195 6.078683 6.453916 0.000000 3.435029 5.325489 2.755550 3.076063 6.876872 7.138975 5.620734 7.338789 7.380418 7.820953 7.864682 4.760429 2.780924 2.183895 2.626874 1.094965 3.451459 2.182236 3.926077 3.451165 2.743833 2.796423 3.718929 3.789587 4.513284 4.546054 5.277211 8.442634 7.076494 7.143867 7.045961 8.475104 7.296525 8.879104 7.490524 7.898640 8.935990 7.864433 7.630655 3.781565 0.000000 3.371614 2.799094 5.324147 5.215569 5.233039 5.771169 4.613303 4.760121 6.256280 5.870050 7.144372 3.335052 2.711126 2.178820 4.071702 3.446585 1.095236 3.915485 2.184785 3.446250 6.251741 6.344694 7.442563 7.612454 8.545289 8.624451 5.150315 5.743136 4.466537 4.138580 5.952770 7.084759 6.808212 6.720960 5.038335 6.306830 7.945515 7.421921 7.376714 2.398312 4.351897 0.000000 5.346963 5.173571 4.558509 6.917891 6.895278 7.790993 6.536296 6.265011 7.544822 8.091344 9.130131 5.507761 4.699585 3.438424 5.879652 3.926233 2.176262 3.428630 1.094915 2.170312 5.819334 6.210489 6.948671 7.614639 8.224538 8.520131 6.900685 7.153339 5.570506 5.893137 6.905583 8.322026 8.147291 8.847756 7.287402 8.662232 9.899229 9.556466 9.181275 4.724044 5.020914 2.517497 0.000000 6.107989 6.816348 2.570295 7.021484 8.205703 9.109505 7.641211 7.935669 8.552163 9.703854 10.226775 6.752925 5.443869 3.922271 6.222094 3.439353 3.452638 2.165358 2.193564 1.093923 3.922586 4.618166 4.886475 5.995679 6.203258 6.678432 7.652767 8.900316 7.174181 7.770815 7.783902 9.446110 8.912987 10.558504 9.068313 10.188805 11.109315 10.606966 10.037449 5.908959 4.338931 4.365333 2.526563 0.000000 4.588467 6.519114 2.748539 5.444419 6.881066 7.526299 5.989984 7.449651 6.812627 8.603482 8.067897 5.686949 4.711680 3.911994 4.947598 2.871138 4.714168 2.833701 4.687640 3.863635 2.184219 1.094561 3.452844 2.183539 3.928403 3.449909 5.384649 8.468078 6.942737 7.637144 6.209076 7.857114 6.622572 9.533498 8.442712 8.904546 9.057511 8.330739 7.517137 5.749961 2.709256 5.652456 5.621795 4.350887 0.000000 7.611502 9.357070 2.587496 6.598132 10.735430 11.212142 9.651711 11.080576 10.954860 11.984072 11.875753 8.876995 6.878771 5.861050 6.588544 4.498456 6.561132 3.855759 6.122691 4.842088 2.165410 3.442809 1.093981 3.922721 2.194596 3.454677 9.203740 12.159461 10.565676 10.969872 10.368660 12.018663 10.838626 13.016153 11.613722 12.109812 12.934634 11.926371 11.476147 7.729452 4.215935 7.635161 6.958123 4.818183 4.341516 0.000000 6.117253 8.324418 4.649889 6.338114 8.244271 8.667218 7.284922 9.141111 7.930072 9.889742 8.789602 7.289969 6.452281 6.041384 6.241751 4.971940 7.062862 5.128613 7.166230 6.295909 3.425829 2.170227 3.924540 1.095521 3.440213 2.180592 6.400789 10.094461 8.768948 9.451997 7.471716 8.932851 7.409758 10.801223 9.964030 10.040558 9.768089 8.920187 8.039133 7.556597 4.343748 7.950339 8.123036 6.698740 2.505732 5.018174 0.000000 8.639736 10.715060 4.572101 7.374485 11.673359 12.025797 10.522496 12.299993 11.696977 12.958371 12.393652 10.000207 8.192018 7.474452 7.630573 6.079519 8.430214 5.775195 8.197098 6.957561 3.426572 3.929344 2.171851 3.440298 1.095397 2.180913 9.849167 13.361190 11.863381 12.322349 11.184205 12.762015 11.349872 13.990958 12.783402 12.988222 13.457845 12.362061 11.839139 9.176327 5.433293 9.485214 9.118573 7.027130 5.023776 2.526716 4.348495 0.000000 8.018049 10.274251 5.329312 7.253038 10.606260 10.916045 9.515804 11.469698 10.398851 12.034430 11.024157 9.330458 8.011338 7.542613 7.477350 6.259226 8.628089 6.251267 8.609077 7.517920 3.911094 3.447061 3.445197 2.180918 2.181637 1.094998 8.661143 12.466099 11.102694 11.670912 9.957387 11.419658 9.869576 13.006426 12.060003 12.065455 12.040301 11.013199 10.318020 9.098614 5.480643 9.610591 9.587925 7.762093 4.353583 4.363330 2.513825 2.515323 0.000000 C22H23NO3 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 0 0 326.24029999999976 AuxInfo=1/0/N:8,9,10,11,26,24,25,19,17,22,23,20,16,15,14,21,18,13,7,12,5,6,4,2,3,1/E:(1,2,3,4)(6,7)(10,11)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,23.1,24.1/rA:49OO1ON1CCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s6;s1s2s7;s1;s13;s4s13;s14;s14;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3240569 0.0938650 0.0884959 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= 20503 NPrTT= 104811 LenC2= 16621 LenP2D= 50428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 7.18D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 285 286 286 286 286 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1130.54809769850 -1130.50981997004 0.038277728468 -1130.78731131159 -0.277491341552 -1130.08832396399 0.698987347594 -1130.97524125329 -0.886917289300 -1131.01870874236 -0.043467489069 -1131.02557202615 -0.006863283790 -1131.02595793334 -0.000385907184 -1131.02598741054 -0.000029477206 -1131.02599919401 -0.000011783465 -1131.02614997052 -0.000150776514 -1131.02615044943 -0.000000478903 -1131.02615029159 0.000000157840 -1131.02615073612 -0.000000444533 -1131.02615080683 -0.000000070711 -1131.02615080981 -0.000000002983 -1131.02615081016 -0.000000000345 -1131.02615081019 -0.000000000037 -1131.02615081021 -0.000000000013 -1131.02615081 19 1.125284038548e+03 -6.960383532935e+03 2.540429166745e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1117932322. IVT= 304348 IEndB= 304348 NGot= 4160749568 MDV= 3057284315 LenX= 3057284315 LenY= 3057190238 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 4160748768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1117642483. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.98D-14 1.00D-09 XBig12= 4.99D+02 7.79D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.98D-14 1.00D-09 XBig12= 1.69D+02 3.81D+00. 147 vectors produced by pass 2 Test12= 1.98D-14 1.00D-09 XBig12= 6.98D-01 6.20D-02. 147 vectors produced by pass 3 Test12= 1.98D-14 1.00D-09 XBig12= 4.58D-04 2.35D-03. 95 vectors produced by pass 4 Test12= 1.98D-14 1.00D-09 XBig12= 7.10D-08 2.45D-05. 7 vectors produced by pass 5 Test12= 1.98D-14 1.00D-09 XBig12= 9.27D-12 2.63D-07. 3 vectors produced by pass 6 Test12= 1.98D-14 1.00D-09 XBig12= 2.14D-15 4.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 693 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.653 17.897 249.945 16.092 21.704 201.507 520.180 49.368 477.741 39.900 62.529 357.841 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4485.200S 2017-05-15T14:52:32.000+02:00 -18.81608 -18.80859 -18.77079 -14.02655 -10.03826 -10.00744 -9.98053 -9.97347 -9.95736 -9.93937 -9.93732 -9.93721 -9.92535 -9.92216 -9.92147 -9.91901 -9.91689 -9.91596 -9.91496 -9.91489 -9.91214 -9.91026 -9.89743 -9.89672 -9.88834 -9.88755 -1.01266 -0.98952 -0.93859 -0.84661 -0.81263 -0.80001 -0.78165 -0.73910 -0.70089 -0.68972 -0.68563 -0.68255 -0.66669 -0.65279 -0.63887 -0.61420 -0.59132 -0.58773 -0.56728 -0.55460 -0.53453 -0.50632 -0.50227 -0.48867 -0.46504 -0.46256 -0.46007 -0.44404 -0.42916 -0.42636 -0.42404 -0.41935 -0.40901 -0.40346 -0.40234 -0.39814 -0.39616 -0.38446 -0.37167 -0.36502 -0.36223 -0.35755 -0.35419 -0.35181 -0.34438 -0.34250 -0.34028 -0.33401 -0.33233 -0.33091 -0.32870 -0.32685 -0.31995 -0.31287 -0.30755 -0.30195 -0.30092 -0.29457 -0.29319 -0.26832 -0.24923 -0.24591 -0.24388 -0.23854 -0.23381 -0.23237 -0.20052 -0.07125 -0.06064 -0.05419 -0.04412 -0.03525 -0.02481 -0.01877 0.05989 0.06885 0.07225 0.07765 0.07853 0.08560 0.08653 0.09419 0.09902 0.10619 0.10902 0.11502 0.11609 0.12030 0.12506 0.12818 0.12827 0.13145 0.13381 0.13533 0.14279 0.14758 0.14832 0.15225 0.15824 0.15984 0.16720 0.16890 0.17696 0.18241 0.18778 0.19062 0.19400 0.19547 0.19986 0.20627 0.21465 0.22203 0.22420 0.22505 0.23100 0.23447 0.23497 0.24436 0.25044 0.25479 0.26527 0.26754 0.27061 0.27672 0.27965 0.28214 0.28517 0.29201 0.30379 0.30892 0.31227 0.31515 0.31925 0.32330 0.32445 0.33048 0.33826 0.34121 0.34765 0.34866 0.35065 0.35929 0.36083 0.36873 0.36924 0.37179 0.37692 0.37984 0.38462 0.38818 0.39176 0.39439 0.39727 0.40314 0.40786 0.41032 0.41415 0.41709 0.43143 0.43651 0.43931 0.44584 0.45482 0.46089 0.46706 0.47110 0.47497 0.48473 0.48864 0.49921 0.50119 0.51197 0.51745 0.52145 0.52958 0.54332 0.56279 0.57256 0.57985 0.58709 0.59618 0.60283 0.60802 0.61380 0.61759 0.62141 0.63706 0.64199 0.64300 0.65515 0.66204 0.68660 0.70200 0.70812 0.72985 0.74598 0.76826 0.77642 0.77834 0.79044 0.82021 0.83435 0.86027 0.86659 0.87515 0.89029 0.89826 0.89956 0.91103 0.91743 0.93807 0.94149 0.95089 0.95726 0.97783 0.98797 0.98974 0.99863 1.01411 1.02109 1.03013 1.03961 1.04724 1.06171 1.08234 1.08860 1.09616 1.09971 1.10923 1.11367 1.13818 1.14364 1.14849 1.16756 1.17062 1.17972 1.18677 1.22247 1.22785 1.24899 1.26481 1.27493 1.28754 1.29646 1.30432 1.32344 1.34990 1.37081 1.40509 1.47442 1.48130 1.71913 1.79531 1.80810 22.27522 22.30118 22.35368 22.48796 22.50256 22.51199 22.53120 22.55038 22.56662 22.57775 22.62182 22.62662 22.62914 22.64271 22.64791 22.66226 22.66379 22.66980 22.67141 22.69691 22.76059 22.76940 31.47823 41.50706 41.57127 41.57724 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 48 49 O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.278545 -0.279459 -0.311861 0.003375 0.284528 0.283165 -0.457555 -0.738284 -0.728864 -0.737428 -0.726969 0.305328 -0.189696 0.538935 -0.193539 -0.529774 -0.439332 0.348058 -0.200190 -0.392544 0.349846 -0.356221 -0.383402 -0.204292 -0.192559 -0.247202 0.263996 0.210017 0.211371 0.256509 0.222048 0.218092 0.212822 0.209613 0.256494 0.213056 0.217660 0.224186 0.212257 0.283530 0.287050 0.266147 0.233565 0.262704 0.264442 0.257885 0.228926 0.230997 0.231115 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N C C C C C C C C C C C C C C C C C C C C C C -0.278545 -0.279459 -0.311861 0.003375 0.284528 0.283165 -0.193559 -0.060388 -0.075902 -0.058264 -0.072866 0.305328 0.093834 0.538935 -0.193539 -0.242724 -0.173185 0.348058 0.033375 -0.129839 0.349846 -0.091779 -0.125517 0.024633 0.038438 -0.016087 0.00000 -9.37603884e-01 4.61477065e-01 -1.48689349e+00 3.18653499e+02 1.78970136e+01 2.49945388e+02 1.60916416e+01 2.17038647e+01 2.01506625e+02 -5.3006 -0.0003 0.0005 0.0006 1.6253 4.2878 6.6893 15.8336 24.4044 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.5541 15.6555 24.1983 27.1919 41.8244 57.5524 61.8479 86.1524 95.7302 128.0466 134.6703 145.7617 149.6501 171.7462 181.1044 187.0068 198.2170 211.4221 220.4852 236.8117 260.3872 281.2473 302.6352 319.4574 327.0594 355.1588 370.9866 373.1510 378.7030 409.5052 412.6694 430.5324 433.9449 453.7678 480.1191 488.2158 544.1268 562.4312 583.4990 608.9645 610.0289 619.9836 639.7579 648.0551 690.8827 696.4607 699.2759 735.6793 741.9588 764.5264 799.2761 811.8895 824.5609 834.7043 858.0110 900.1603 913.7956 915.6526 916.8628 936.4128 946.5371 956.8673 963.2678 965.6092 968.6038 984.1778 986.1173 987.0088 988.7531 994.3972 998.6361 1017.0380 1019.9210 1026.4067 1077.5933 1087.0794 1103.2786 1115.3685 1125.7349 1140.4082 1167.9952 1173.0718 1176.3207 1183.1690 1186.1148 1195.5476 1236.0246 1270.6894 1280.7022 1282.9624 1308.0146 1326.1582 1328.7126 1381.6705 1381.9000 1391.9420 1393.3523 1395.7531 1397.8089 1417.4350 1439.7673 1445.6648 1454.6617 1461.6246 1466.4624 1467.9765 1470.8173 1478.2083 1483.6716 1484.9209 1495.3823 1508.3843 1594.6309 1595.6517 1606.0616 1613.5899 1621.7377 2204.7791 2975.8055 2978.7874 2980.1685 2984.7408 3008.0914 3057.6749 3060.7071 3062.9606 3065.5949 3086.3703 3097.0688 3110.7834 3121.4329 3132.7660 3139.7792 3141.0557 3142.0576 3151.6904 3156.9200 3157.2606 3166.2024 3175.2415 3176.2013 4.9142 4.1040 5.5270 4.0668 4.7017 5.2326 5.8629 5.3938 9.3109 1.2125 2.2079 1.7733 2.2896 2.1960 1.9173 2.2798 2.0341 2.3941 3.8282 3.6758 2.5551 3.6238 5.2951 3.0895 5.9329 4.9157 2.5294 2.5004 5.0804 2.9306 3.5340 2.9365 5.1704 3.4793 3.3326 2.9222 7.2376 7.7207 5.6808 3.7131 6.2206 6.4212 6.2697 3.2503 2.4724 3.5411 3.2114 4.4047 4.9279 1.7483 2.6033 2.1300 5.4649 1.3074 4.4245 1.5081 1.4273 2.3264 1.5231 3.2053 1.3421 3.5605 1.3484 1.6689 1.3686 1.5203 3.7760 3.3982 1.5365 3.5665 1.4137 1.7611 2.0828 1.2471 1.5103 1.6035 2.1911 1.8093 1.8096 1.9497 1.1728 1.1579 1.1336 2.2732 4.0849 2.2744 2.5904 1.2361 1.6173 3.5593 1.3506 1.4733 1.8649 6.4551 1.3192 7.7535 1.2609 1.2189 1.7749 1.4924 2.3723 2.5837 1.0523 1.0475 1.0522 1.0472 2.2883 2.5415 1.0490 1.0483 1.1792 1.0683 6.3789 6.4920 6.5407 6.5248 9.1255 12.5937 1.0370 1.0380 1.0382 1.0387 1.0822 1.0990 1.0989 1.0983 1.0981 1.0991 1.0964 1.0975 1.0952 1.0850 1.0875 1.0886 1.0891 1.0920 1.0933 1.0934 1.0967 1.0983 1.1003 0.0001 0.0006 0.0019 0.0018 0.0048 0.0102 0.0132 0.0236 0.0503 0.0117 0.0236 0.0222 0.0302 0.0382 0.0371 0.0470 0.0471 0.0631 0.1096 0.1215 0.1021 0.1689 0.2857 0.1858 0.3739 0.3653 0.2051 0.2051 0.4293 0.2896 0.3546 0.3207 0.5736 0.4221 0.4526 0.4104 1.2625 1.4390 1.1396 0.8113 1.3639 1.4542 1.5119 0.8043 0.6953 1.0120 0.9252 1.4046 1.5984 0.6021 0.9799 0.8272 2.1892 0.5367 1.9191 0.7200 0.7022 1.1492 0.7544 1.6560 0.7084 1.9207 0.7372 0.9168 0.7565 0.8676 2.1634 1.9505 0.8850 2.0779 0.8307 1.0733 1.2765 0.7741 1.0333 1.1164 1.5714 1.3262 1.3512 1.4940 0.9426 0.9388 0.9242 1.8749 3.3860 1.9154 2.3317 1.1759 1.5629 3.4518 1.3615 1.5267 1.9398 7.2605 1.4843 8.8510 1.4423 1.3991 2.0432 1.7666 2.8974 3.1814 1.3120 1.3185 1.3332 1.3296 2.9166 3.2720 1.3605 1.3619 1.5536 1.4321 9.5569 9.7388 9.9403 10.0093 14.1406 36.0690 5.4107 5.4267 5.4328 5.4520 5.7693 6.0541 6.0655 6.0707 6.0804 6.1686 6.1959 6.2576 6.2869 6.2739 6.3165 6.3280 6.3348 6.3911 6.4195 6.4217 6.4775 6.5243 6.5401 0.1656 0.2042 0.2739 0.6903 1.5030 2.5806 0.3639 1.4802 1.6315 0.1919 0.3032 0.5626 1.2114 0.6631 0.7876 0.7045 1.8501 3.1445 1.7992 3.7891 6.3575 6.3882 1.3749 2.4687 3.2729 3.2472 0.1807 0.1320 4.7933 0.6452 3.5071 0.4682 1.6496 5.4193 20.1422 6.3026 3.8124 0.3506 2.4665 0.5346 4.1309 3.8581 11.0623 15.2569 37.5550 13.7353 13.9284 2.5579 5.7874 101.2847 179.0815 13.0185 65.0873 3.4306 6.1887 7.2925 5.1897 5.7814 1.6753 96.8013 1.6822 51.7743 6.1788 52.2769 0.1208 1.2616 31.4910 0.2047 0.8534 119.9225 18.7557 104.8002 11.1184 3.5818 8.5489 18.7040 262.0092 2.3961 60.3677 6.7664 35.4941 38.2784 1.5484 21.4623 80.4140 138.5322 216.0891 8.2775 71.1968 2.3495 0.9780 17.5433 66.8212 6.7898 0.4760 7.3042 50.1921 19.6218 111.0946 45.2169 15.8596 57.8744 0.3690 0.3749 23.3278 14.6000 158.6972 20.8675 5.7345 13.4882 20.5463 16.7907 8.4779 150.2181 40.6722 8.4329 125.9679 2.7727 10.4279 41.1065 54.2889 52.0586 29.0209 5.2832 2.4893 28.1020 74.1089 31.1624 30.9478 8.7054 7.5892 1.4435 5.3581 3.6149 9.4574 6.1286 8.1427 21.6619 14.0855 9.4407 6.7166 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.02 0.09 0.01 -0.01 -0.04 -0.03 0.00 0.02 0.00 -0.13 0.10 0.12 0.08 -0.02 0.05 0.02 -0.03 0.06 0.02 0.04 0.15 0.10 -0.10 0.18 0.12 0.03 0.00 -0.02 -0.12 0.03 0.00 0.01 0.03 0.00 0.02 -0.01 -0.06 0.06 -0.01 -0.05 0.06 -0.01 -0.09 0.08 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