Gaussian 09 GINC-KIMIK2030 CBGUSER 000223858 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 352.29899999999975 0 1 AuxInfo=1/0/N:26,27,28,29,18,20,19,21,22,24,23,25,10,12,11,13,14,16,15,17,6,7,8,9,2,3,4,5,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:49OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s5;s6;s7;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s22s24;s23s25;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21371.inp" -scrdir="/scratch/" chk=000223858.chk nprocshared=4 mem=7GB #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 000223858 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 12 12 12 12 12 12 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R52 R53 1 1 2 2 2 3 3 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 28 29 4 5 3 4 6 5 7 8 9 10 12 11 13 14 16 15 17 18 30 19 31 20 32 21 33 22 34 23 35 24 36 25 37 26 38 27 39 26 40 27 41 28 42 29 43 28 44 29 45 46 47 48 49 1.4062 1.4062 1.4515 1.3763 1.4644 1.3763 1.4644 1.4606 1.4606 1.4038 1.4038 1.4038 1.4038 1.4036 1.4036 1.4036 1.4036 1.3973 1.088 1.3973 1.088 1.3973 1.088 1.3973 1.088 1.3974 1.0892 1.3974 1.0892 1.3974 1.0892 1.3974 1.0892 1.3987 1.0885 1.3987 1.0885 1.3987 1.0885 1.3987 1.0885 1.3989 1.0888 1.3989 1.0888 1.3989 1.0888 1.3989 1.0888 1.0878 1.0878 1.0889 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 4 2 2 5 1 1 2 1 1 3 2 2 10 3 3 11 4 4 14 5 5 15 6 6 18 7 7 19 6 6 20 7 7 21 8 8 22 9 9 23 8 8 24 9 9 25 10 10 26 11 11 27 12 12 26 13 13 27 14 14 28 15 15 29 16 16 28 17 17 29 18 18 20 19 19 21 22 22 24 23 23 25 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 5 4 6 6 5 7 7 2 8 8 3 9 9 10 12 12 11 13 13 14 16 16 15 17 17 18 30 30 19 31 31 20 32 32 21 33 33 22 34 34 23 35 35 24 36 36 25 37 37 26 38 38 27 39 39 26 40 40 27 41 41 28 42 42 29 43 43 28 44 44 29 45 45 20 46 46 21 47 47 24 48 48 25 49 49 105.8784 106.7391 125.6298 127.6311 106.739 125.6298 127.6311 110.3217 114.7544 134.9239 110.3217 114.7546 134.9237 120.005 120.0044 119.9903 120.0047 120.0047 119.9903 119.8801 119.8789 120.2393 119.8793 119.8796 120.2394 119.8154 119.8608 120.3236 119.8154 119.8608 120.3235 119.8153 119.8607 120.3237 119.8153 119.8606 120.3237 119.6759 119.9483 120.3757 119.6758 119.9484 120.3758 119.6759 119.9484 120.3758 119.6758 119.9484 120.3758 120.2138 119.8359 119.9503 120.2138 119.8359 119.9503 120.2138 119.8361 119.9501 120.2139 119.836 119.9501 120.1531 119.8468 120.0001 120.1532 119.8468 120.0001 120.1531 119.8469 120.0 120.1532 119.8468 120.0 119.9511 120.0245 120.0243 119.9511 120.0245 120.0243 120.1023 119.949 119.9487 120.1023 119.9488 119.9489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 5 5 4 4 4 4 6 6 3 3 6 6 3 3 4 4 2 2 7 7 2 2 5 5 1 1 2 2 1 1 3 3 2 2 12 12 2 2 10 10 3 3 13 13 3 3 11 11 4 4 16 16 4 4 14 14 5 5 17 17 5 5 15 15 6 6 30 30 7 7 31 31 6 6 32 32 7 7 33 33 8 8 34 34 9 9 35 35 8 8 36 36 9 9 37 37 10 10 38 38 11 11 39 39 12 12 40 40 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 44 17 17 45 45 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 4 4 5 5 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 2 8 3 9 5 7 5 7 1 8 1 8 10 12 10 12 1 9 1 9 11 13 11 13 14 16 14 16 15 17 15 17 18 30 18 30 20 32 20 32 19 31 19 31 21 33 21 33 22 34 22 34 24 36 24 36 23 35 23 35 25 37 25 37 26 38 26 38 27 39 27 39 26 40 26 40 27 41 27 41 28 42 28 42 29 43 29 43 28 44 28 44 29 45 29 45 20 46 20 46 21 47 21 47 18 46 18 46 19 47 19 47 24 48 24 48 25 49 25 49 22 48 22 48 23 49 23 49 0.0 179.9981 0.0001 -179.9999 0.0002 179.9998 179.9995 -0.001 -0.0001 -179.9977 -179.9994 0.0031 89.93 -89.8783 -90.0709 90.1208 -0.0002 179.9998 -179.9998 0.0002 89.8988 -89.9096 -90.1017 90.0899 -90.1629 90.3114 89.8346 -89.6911 -90.2442 90.2302 89.7558 -89.7698 -179.9597 -0.1527 -0.1515 179.6556 179.9597 0.1538 0.1514 -179.6545 -179.9598 -0.1531 -0.1513 179.6553 179.9595 0.1534 0.1511 -179.655 -179.3185 0.6836 0.2055 -179.7924 179.3183 -0.6821 -0.2057 179.7939 -179.3184 0.6829 0.2055 -179.7932 179.3182 -0.6829 -0.2057 179.7932 0.0369 179.9613 -179.7692 0.1553 0.037 179.9613 -179.7687 0.1556 -0.0367 -179.9612 179.7682 -0.1563 -0.0366 -179.9611 179.7686 -0.1559 -0.0852 179.9286 179.9127 -0.0735 -0.0853 179.9284 179.9134 -0.0729 0.0856 -179.9283 -179.914 0.0721 0.0856 -179.9284 -179.9133 0.0728 0.0778 179.9832 -179.8466 0.0588 0.0775 179.9832 -179.8467 0.059 -0.0779 -179.9833 179.8465 -0.0589 -0.0777 -179.9834 179.8468 -0.059 -0.0342 179.9721 179.952 -0.0416 -0.034 179.9722 179.9522 -0.0416 0.034 -179.9724 -179.9521 0.0415 0.0339 -179.9723 -179.9521 0.0417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 294 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= 23005 NPrTT= 119010 LenC2= 19503 LenP2D= 59944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 3.97D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00355 0.00490 0.00654 0.00902 0.01469 0.01553 0.01625 0.01788 0.01854 0.01885 0.01945 0.01993 0.02029 0.02036 0.02051 0.02070 0.02083 0.02087 0.02092 0.02093 0.02098 0.02101 0.02104 0.02105 0.02107 0.02109 0.02110 0.02112 0.02113 0.02113 0.02115 0.02115 0.02115 0.02117 0.02118 0.02128 0.02136 0.02144 0.02176 0.02198 0.02209 0.02313 0.02427 0.02637 0.03302 0.03808 0.15534 0.15703 0.15759 0.15935 0.15967 0.15973 0.15994 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16004 0.16005 0.16012 0.16035 0.16060 0.16191 0.19110 0.20673 0.21595 0.21858 0.21973 0.21983 0.22018 0.22033 0.22059 0.22080 0.22161 0.22817 0.23479 0.23524 0.24031 0.24628 0.24815 0.24950 0.25544 0.26177 0.29568 0.33434 0.33948 0.34855 0.34920 0.34936 0.34946 0.34947 0.34948 0.34959 0.34970 0.34987 0.34990 0.34991 0.35012 0.35038 0.35059 0.35068 0.35098 0.35125 0.35160 0.35244 0.35623 0.36062 0.36430 0.37380 0.39470 0.41093 0.41514 0.41577 0.41603 0.41641 0.41714 0.41751 0.42218 0.43304 0.43676 0.44723 0.45176 0.45238 0.45348 0.45406 0.45545 0.45710 0.45801 0.45862 0.45870 0.46001 0.46074 0.46093 0.46274 0.46785 0.48017 0.51448 0.52131 RFO step: Lambda=-2.32417443D-08. 1 2 3 0.00186117 0.00000204 0.00000000 0.00000124 0.00000012 0.00000012 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 R52 R53 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.67016 2.67016 2.75953 2.64733 2.80739 2.64730 2.80788 2.77019 2.77011 2.68711 2.68534 2.68693 2.68510 2.69392 2.69165 2.69184 2.69418 2.66720 2.07072 2.66742 2.07073 2.66841 2.06971 2.66859 2.06970 2.66324 2.06801 2.66389 2.06623 2.66416 2.06643 2.66315 2.06793 2.67398 2.07085 2.67388 2.07087 2.67259 2.07065 2.67272 2.07064 2.67382 2.07075 2.67394 2.07060 2.67398 2.07063 2.67392 2.07077 2.07075 2.07073 2.07036 2.07037 1.88861 1.87093 2.19395 2.21809 1.87129 2.19334 2.21842 1.89696 2.01060 2.37498 1.89673 2.01101 2.37470 2.10278 2.11131 2.06893 2.10328 2.11051 2.06922 2.08748 2.12576 2.06969 2.12505 2.08831 2.06955 2.10804 2.08099 2.09415 2.10772 2.08082 2.09464 2.10630 2.08355 2.09333 2.10635 2.08299 2.09383 2.10574 2.07790 2.09954 2.10250 2.09285 2.08776 2.10239 2.09251 2.08821 2.10569 2.07778 2.09972 2.09780 2.08909 2.09629 2.09794 2.08907 2.09617 2.09971 2.08783 2.09565 2.09946 2.08800 2.09572 2.10091 2.08761 2.09466 2.10440 2.08402 2.09472 2.10433 2.08400 2.09482 2.10102 2.08745 2.09471 2.08556 2.09883 2.09879 2.08563 2.09865 2.09890 2.08322 2.10028 2.09967 2.08314 2.09989 2.10014 0.00705 -3.10213 0.00709 -3.09992 0.02199 -3.10291 -3.09822 0.06007 -0.01779 3.08153 3.10204 -0.08183 2.18504 -0.93620 -0.93095 2.23100 -0.01781 3.07869 3.10677 -0.07991 2.17268 -0.94907 -0.94892 2.21252 -0.37473 2.74235 2.81112 -0.35498 2.75529 -0.36113 -0.33909 2.82768 -3.13135 0.00905 -0.00963 3.13077 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0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00004 -0.00005 -0.00020 -0.00012 -0.00039 0.00013 -0.00014 0.00009 0.00001 -0.00017 -0.00025 -0.00056 -0.00051 -0.00025 -0.00021 0.00010 0.00030 0.00038 0.00058 -0.00247 -0.00270 -0.00280 -0.00303 0.00032 0.00034 0.00041 0.00042 0.00177 0.00170 0.00156 0.00149 0.00001 0.00005 -0.00004 0.00000 -0.00004 -0.00005 0.00001 0.00000 -0.00008 -0.00009 0.00014 0.00013 0.00008 0.00009 -0.00014 -0.00014 0.00003 0.00003 0.00002 0.00001 -0.00003 -0.00004 -0.00001 -0.00002 -0.00006 0.00006 0.00001 0.00013 0.00004 -0.00001 -0.00002 -0.00007 0.00004 0.00004 0.00000 0.00000 -0.00004 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00002 0.00000 0.00004 0.00006 0.00004 0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00009 -0.00009 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00005 0.00005 -0.00001 -0.00001 -0.00001 0.00000 -0.00006 0.00000 -0.00010 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00006 0.00000 0.00005 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00004 -0.00005 -0.00004 0.00002 0.00002 0.00001 0.00001 0.00004 0.00003 0.00004 0.00003 2.67014 2.67015 2.75953 2.64734 2.80739 2.64728 2.80794 2.77018 2.77011 2.68712 2.68532 2.68690 2.68510 2.69392 2.69166 2.69187 2.69418 2.66720 2.07072 2.66744 2.07074 2.66842 2.06971 2.66859 2.06970 2.66324 2.06801 2.66388 2.06622 2.66416 2.06642 2.66316 2.06793 2.67399 2.07085 2.67387 2.07087 2.67258 2.07065 2.67273 2.07064 2.67382 2.07075 2.67395 2.07060 2.67399 2.07063 2.67391 2.07077 2.07075 2.07073 2.07036 2.07036 1.88863 1.87091 2.19392 2.21812 1.87131 2.19324 2.21850 1.89695 2.01062 2.37496 1.89672 2.01108 2.37465 2.10274 2.11133 2.06894 2.10334 2.11043 2.06926 2.08748 2.12577 2.06968 2.12503 2.08835 2.06954 2.10803 2.08098 2.09417 2.10771 2.08084 2.09464 2.10630 2.08356 2.09332 2.10633 2.08298 2.09386 2.10575 2.07790 2.09954 2.10250 2.09286 2.08775 2.10239 2.09252 2.08820 2.10570 2.07780 2.09969 2.09779 2.08910 2.09629 2.09793 2.08908 2.09617 2.09970 2.08783 2.09565 2.09945 2.08802 2.09571 2.10091 2.08761 2.09466 2.10441 2.08402 2.09471 2.10433 2.08400 2.09481 2.10102 2.08744 2.09472 2.08557 2.09883 2.09878 2.08565 2.09864 2.09889 2.08322 2.10028 2.09967 2.08313 2.09990 2.10014 0.00702 -3.10210 0.00704 -3.10012 0.02187 -3.10330 -3.09809 0.05993 -0.01769 3.08154 3.10187 -0.08208 2.18448 -0.93671 -0.93120 2.23080 -0.01771 3.07899 3.10715 -0.07933 2.17020 -0.95177 -0.95172 2.20949 -0.37441 2.74269 2.81153 -0.35456 2.75706 -0.35943 -0.33752 2.82918 -3.13133 0.00910 -0.00966 3.13077 3.12996 -0.01653 0.00839 -3.13810 -3.13207 0.00955 -0.00964 3.13198 3.13124 -0.01432 0.00889 -3.13667 3.12847 -0.01520 0.01059 -3.13308 -3.13118 -0.00324 -0.01384 3.11410 -3.12979 -0.00180 -0.01305 3.11495 3.12724 -0.01572 0.00996 -3.13301 0.00518 3.14143 -3.13525 0.00100 0.00445 -3.14148 -3.13716 0.00009 -0.00264 3.13894 -3.13931 0.00228 -0.00297 3.13831 -3.14057 0.00071 -0.00010 3.13871 -3.13959 -0.00078 0.00618 3.13795 -3.12186 0.00991 0.00667 3.13816 -3.12130 0.01019 0.00006 3.13897 -3.14014 -0.00123 0.00077 3.13894 -3.13546 0.00271 0.00166 3.14010 -3.13557 0.00287 -0.00202 -3.14019 3.13958 0.00141 -0.00239 -3.14084 3.13951 0.00107 -0.00728 3.13975 3.13710 0.00094 0.00402 3.14033 -3.12769 0.00863 0.00401 3.14017 -3.12742 0.00875 -0.00713 3.13975 3.13716 0.00085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.008465 0.001861 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.873478e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 2 3 3 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 28 29 4 5 3 4 6 5 7 8 9 10 12 11 13 14 16 15 17 18 30 19 31 20 32 21 33 22 34 23 35 24 36 25 37 26 38 27 39 26 40 27 41 28 42 29 43 28 44 29 45 46 47 48 49 1.413 1.413 1.4603 1.4009 1.4856 1.4009 1.4859 1.4659 1.4659 1.422 1.421 1.4219 1.4209 1.4256 1.4244 1.4245 1.4257 1.4114 1.0958 1.4115 1.0958 1.4121 1.0952 1.4122 1.0952 1.4093 1.0943 1.4097 1.0934 1.4098 1.0935 1.4093 1.0943 1.415 1.0958 1.415 1.0959 1.4143 1.0957 1.4143 1.0957 1.4149 1.0958 1.415 1.0957 1.415 1.0957 1.415 1.0958 1.0958 1.0958 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 3 4 2 2 5 1 1 2 1 1 3 2 2 10 3 3 11 4 4 14 5 5 15 6 6 18 7 7 19 6 6 20 7 7 21 8 8 22 9 9 23 8 8 24 9 9 25 10 10 26 11 11 27 12 12 26 13 13 27 14 14 28 15 15 29 16 16 28 17 17 29 18 18 20 19 19 21 22 22 24 23 23 25 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 5 4 6 6 5 7 7 2 8 8 3 9 9 10 12 12 11 13 13 14 16 16 15 17 17 18 30 30 19 31 31 20 32 32 21 33 33 22 34 34 23 35 35 24 36 36 25 37 37 26 38 38 27 39 39 26 40 40 27 41 41 28 42 42 29 43 43 28 44 44 29 45 45 20 46 46 21 47 47 24 48 48 25 49 49 108.2093 107.1962 125.7039 127.0872 107.2171 125.669 127.106 108.6876 115.1991 136.0762 108.6749 115.2226 136.0602 120.4802 120.969 118.5408 120.5093 120.9234 118.5578 119.6039 121.7972 118.5845 121.7565 119.6516 118.5765 120.7817 119.2321 119.9861 120.7635 119.2223 120.0142 120.6823 119.3784 119.9387 120.685 119.3468 119.9679 120.6501 119.0547 120.295 120.4642 119.9113 119.6199 120.4583 119.8917 119.6454 120.6469 119.0482 120.3049 120.1948 119.696 120.1085 120.2031 119.6949 120.1016 120.3044 119.6236 120.072 120.2905 119.6334 120.0761 120.3733 119.6113 120.0153 120.5732 119.4058 120.0187 120.5691 119.4042 120.0242 120.3794 119.6022 120.0182 119.4939 120.2542 120.2517 119.4979 120.2437 120.2581 119.3598 120.3372 120.3022 119.3553 120.3151 120.3289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 5 5 4 4 4 4 6 6 3 3 6 6 3 3 4 4 2 2 7 7 2 2 5 5 1 1 2 2 1 1 3 3 2 2 12 12 2 2 10 10 3 3 13 13 3 3 11 11 4 4 16 16 4 4 14 14 5 5 17 17 5 5 15 15 6 6 30 30 7 7 31 31 6 6 32 32 7 7 33 33 8 8 34 34 9 9 35 35 8 8 36 36 9 9 37 37 10 10 38 38 11 11 39 39 12 12 40 40 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 44 17 17 45 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 4 4 5 5 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 2 8 3 9 5 7 5 7 1 8 1 8 10 12 10 12 1 9 1 9 11 13 11 13 14 16 14 16 15 17 15 17 18 30 18 30 20 32 20 32 19 31 19 31 21 33 21 33 22 34 22 34 24 36 24 36 23 35 23 35 25 37 25 37 26 38 26 38 27 39 27 39 26 40 26 40 27 41 27 41 28 42 28 42 29 43 29 43 28 44 28 44 29 45 29 45 20 46 20 46 21 47 21 47 18 46 18 46 19 47 19 47 24 48 24 48 25 49 25 49 22 48 22 48 23 49 23 0.4041 -177.7391 0.4064 -177.6123 1.2601 -177.7834 -177.5149 3.4417 -1.0191 176.5587 177.7339 -4.6883 125.1934 -53.64 -53.3396 127.827 -1.0206 176.396 178.005 -4.5784 124.4852 -54.3779 -54.3692 126.7678 -21.4707 157.1251 161.0653 -20.3389 157.8663 -20.6911 -19.4283 162.0143 -179.4129 0.5186 -0.5515 179.38 179.3359 -0.9446 0.4803 -179.8002 -179.4498 0.5519 -0.5602 179.4415 179.4021 -0.8253 0.5173 -179.7101 179.2465 -0.8722 0.6056 -179.5131 -179.4018 -0.1835 -0.7921 178.4261 -179.3206 -0.1062 -0.7481 178.4663 179.1752 -0.9007 0.5719 -179.5039 0.2943 179.9884 -179.6367 0.0574 0.2576 -179.9933 -179.7441 0.005 -0.1524 179.8484 -179.8703 0.1305 -0.1723 179.8087 -179.9435 0.0375 -0.0056 179.8354 -179.8854 -0.0443 0.3527 179.7895 -178.864 0.5728 0.3826 179.8029 -178.8376 0.5827 0.0034 179.8498 -179.9198 -0.0734 0.0448 179.8481 -179.6481 0.1552 0.0985 179.9142 -179.6496 0.1661 -0.1152 -179.9185 179.8841 0.0808 -0.1409 -179.9566 179.8782 0.0625 -0.4163 179.8948 179.7433 0.0545 0.2331 179.9302 -179.2002 0.4968 0.2287 179.9176 -179.1881 0.5008 -0.4104 179.8927 179.7439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.29899999999975 AuxInfo=1/0/N:26,27,28,29,18,20,19,21,22,24,23,25,10,12,11,13,14,16,15,17,6,7,8,9,2,3,4,5,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:49OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s5;s6;s7;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s22s24;s23s25;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283844 0.000000 2.283845 1.451530 0.000000 1.406220 1.376302 2.269780 0.000000 1.406219 2.269780 1.376303 2.244317 0.000000 3.708541 1.464355 2.593789 2.549440 3.685972 0.000000 3.708541 2.593789 1.464355 3.685971 2.549441 3.157638 0.000000 2.414696 2.620403 3.723113 1.460568 3.598448 3.304192 5.112204 0.000000 2.414697 3.723113 2.620403 3.598449 1.460569 5.112204 3.304191 4.819093 0.000000 4.565801 2.484115 3.455128 3.421876 4.541601 1.403769 3.810007 3.983189 5.917147 0.000000 4.565890 3.454899 2.484112 4.541487 3.422081 3.809559 1.403770 5.916995 3.983616 4.657494 0.000000 4.565941 2.484111 3.454747 3.422207 4.541409 1.403772 3.809276 3.983892 5.916877 2.431283 3.971667 0.000000 4.565853 3.454979 2.484114 4.541523 3.422003 3.809727 1.403772 5.917031 3.983461 3.972753 2.431283 4.656923 0.000000 3.267410 3.497397 4.584850 2.479139 4.442470 4.000942 5.926812 1.403638 5.581224 4.226897 6.916632 4.877688 6.474742 0.000000 3.268077 4.584749 3.496920 4.442885 2.479131 5.926550 3.999899 5.581940 1.403639 6.916489 4.226141 6.474250 4.876135 6.526759 0.000000 3.268629 3.496531 4.584668 2.479126 4.443229 3.999042 5.926343 1.403640 5.582517 4.874939 6.474132 4.225428 6.916129 2.434100 6.057378 0.000000 3.267964 4.584770 3.497007 4.442817 2.479135 5.926604 4.000081 5.581802 1.403639 6.474620 4.876486 6.916269 4.226176 6.055722 2.434101 6.527994 0.000000 5.911235 3.763747 4.721638 4.696208 5.884027 2.423506 4.853353 5.067989 7.257400 1.397262 5.484777 2.800181 4.918992 5.237845 8.199413 5.770800 7.831744 0.000000 5.911303 4.721472 3.763746 5.883940 4.696358 4.853003 2.423508 7.257277 5.068323 5.484940 1.397262 4.917938 2.800182 8.199663 5.236775 7.831208 5.772520 6.100507 0.000000 5.911341 3.763743 4.721358 4.696447 5.883878 2.423507 4.852779 5.068539 7.257178 2.800181 4.918041 1.397260 5.484358 5.773879 7.831407 5.235820 8.199255 2.422045 5.598224 0.000000 5.911272 4.721527 3.763745 5.883965 4.696300 4.853130 2.423506 7.257303 5.068201 4.919094 2.800180 5.484194 1.397259 7.831946 5.772154 8.199007 5.236881 5.599303 2.422045 6.099896 0.000000 4.509394 4.784976 5.939717 3.757986 5.768068 5.108779 7.282861 2.421759 6.854252 5.263136 8.215199 5.796962 7.848330 1.397351 7.715459 2.802352 7.322899 6.060143 9.506277 6.527409 9.192302 0.000000 4.509877 5.939638 4.784628 5.768388 3.757980 7.282647 5.107962 6.854834 2.421759 8.215124 5.262714 7.847876 5.795488 7.715192 1.397351 7.324547 2.802352 9.506101 6.059379 9.191802 6.525736 8.870368 0.000000 4.510274 4.784344 5.939576 3.757976 5.768651 5.107293 7.282479 2.421759 6.855301 5.794375 7.847822 5.262266 8.214780 2.802352 7.324326 1.397350 7.716441 6.524445 9.191670 6.058663 9.505715 2.424136 8.534184 0.000000 4.509796 5.939654 4.784691 5.768337 3.757983 7.282691 5.108102 6.854723 2.421759 7.848272 5.795839 8.214852 5.262675 7.322681 2.802352 7.716711 1.397351 9.192166 6.526106 9.505888 6.059413 8.532535 2.424135 8.871634 0.000000 6.481483 4.263467 5.242944 5.219411 6.452842 2.799112 5.300069 5.532450 7.843573 2.423989 5.599589 2.423989 5.599834 5.930841 8.602871 5.928078 8.602963 1.398712 6.153874 1.398714 6.154091 6.646817 9.945000 6.644358 9.945077 0.000000 6.481483 5.242944 4.263467 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7.030513 2.177290 5.783533 3.917262 8.210167 4.207671 8.075318 5.054053 6.919291 3.442838 8.745060 5.035524 6.499323 0.000000 4.692279 2.741509 3.079291 3.905831 4.293826 2.178506 2.966023 4.830466 5.516999 3.437027 3.411374 1.095246 3.368266 6.197291 6.011933 4.756444 6.561804 3.918716 4.130645 2.176504 4.094117 7.240116 7.343481 6.056560 7.800187 3.442471 4.435808 7.189571 8.149252 4.341911 3.729331 0.000000 4.683643 3.084980 2.740030 4.292608 3.895613 2.982276 2.178041 5.516495 4.813234 3.439106 3.436769 3.377225 1.095236 6.547733 4.735351 6.026256 6.178834 4.160104 3.918588 4.107540 2.176894 7.788352 6.032034 7.355077 7.217624 4.458447 3.442680 8.148689 7.164625 3.757880 4.341374 3.663682 0.000000 2.460335 4.058493 4.597394 2.700024 3.816187 5.150983 6.069800 2.178318 4.474178 5.354499 6.943157 6.363406 6.860008 1.094343 5.773182 3.440081 4.245529 6.662205 8.324004 7.497626 8.255076 2.177109 6.664208 3.915693 5.398922 7.632651 8.909512 3.443135 6.516024 4.720864 6.689791 6.579998 6.538114 0.000000 4.097434 4.408437 3.000798 4.899423 2.757427 5.469395 2.689740 6.304160 2.185851 6.398254 2.781236 5.932431 3.364356 6.815172 1.093400 7.400379 3.445205 7.548126 3.499732 7.156886 3.979122 8.221709 2.169397 8.711157 3.918951 7.887676 4.041589 9.082059 3.439625 6.418003 2.984533 5.573422 3.905958 6.265347 0.000000 4.094187 3.006000 4.410519 2.757871 4.897927 2.704053 5.473642 2.185634 6.301499 2.791798 6.390439 3.385493 5.950477 3.445032 7.398775 1.093507 6.811346 3.514690 7.543274 4.003013 7.174042 3.919132 8.708922 2.169888 8.217726 4.063121 7.894213 3.439994 9.078877 2.987005 6.400122 3.925445 5.601207 4.348296 7.364616 0.000000 2.456883 4.600200 4.062325 3.815519 2.700995 6.073671 5.158487 4.471713 2.178340 6.936967 5.378649 6.875211 6.358750 4.243258 3.440131 5.769036 1.094303 8.320159 6.685201 8.269033 7.496791 5.395471 3.915704 6.659439 2.177140 8.914925 7.643586 6.511420 3.443231 6.674559 4.758727 6.562715 6.564446 3.470872 4.348481 6.260718 0.000000 6.596764 4.696720 5.851631 5.305333 6.865319 3.452184 6.231260 5.324541 8.257926 2.173810 7.460714 3.919293 5.707087 6.415415 8.842990 4.730544 9.234126 1.095845 8.132804 3.439325 6.560669 6.911412 10.226791 5.385760 10.565387 2.181478 7.739654 6.460442 11.023317 2.501961 8.050717 5.014539 4.882657 7.079945 8.344517 4.122469 9.053127 0.000000 6.602927 5.847376 4.697306 6.865155 5.313253 6.222254 3.452030 8.257821 5.340681 7.459396 2.173912 5.684823 3.919185 9.239461 4.737328 8.837567 6.443909 8.128490 1.095855 6.537108 3.439348 10.570704 5.400101 10.222877 6.944104 7.725423 2.181363 11.024277 6.487434 8.056234 2.502534 4.850420 5.014420 9.062603 4.111414 8.333542 7.111652 9.133709 0.000000 6.895496 4.701417 5.319001 5.839740 6.625468 3.450348 5.019943 6.432067 7.904000 3.916912 5.517233 2.173519 4.787880 7.856014 8.301596 5.897314 8.997560 3.439107 5.792482 1.095742 5.101340 8.666101 9.648668 6.945046 10.252918 2.180337 5.602391 8.275413 10.553171 5.012670 6.032978 2.500298 4.805267 8.435704 7.708594 4.848370 8.969338 4.348454 6.475058 0.000000 6.890317 5.323003 4.701183 6.625472 5.833409 5.030679 3.450386 7.904820 6.419162 5.540248 3.917207 4.790202 2.173704 8.986959 5.875787 8.315164 7.844226 5.819458 3.439167 5.108618 1.095735 10.244123 6.919327 9.660759 8.649325 5.621755 2.180439 10.554543 8.252752 6.058854 5.012978 4.797297 2.501030 8.949541 4.823174 7.733369 8.428548 6.507710 4.348455 5.344722 0.000000 4.839292 6.012048 6.863971 4.668866 6.241980 6.746252 8.342344 3.452171 6.941780 6.630364 9.238292 7.909828 9.055720 2.170970 8.265630 3.921590 6.554432 7.684272 10.622927 8.812788 10.464821 1.095794 9.103776 3.438076 7.588502 8.717689 11.184070 2.180357 8.814111 5.933985 8.957534 8.260762 8.623074 2.502828 8.763306 5.014899 5.633070 7.869327 11.357728 9.747960 11.093708 0.000000 5.835383 6.726230 5.341764 6.946798 4.691375 7.902423 5.104642 8.231500 3.448307 8.823968 4.790433 8.359068 5.757124 8.442856 2.168994 9.462238 3.917085 10.013629 5.178935 9.605989 6.084676 9.793924 1.095717 10.682631 3.437975 10.373536 5.821592 10.841376 2.180388 8.746330 4.671339 7.899989 6.316472 7.673965 2.488085 9.566062 5.011362 10.781530 5.354888 10.101870 6.840379 10.129001 0.000000 5.833068 5.345279 6.728051 4.691913 6.945932 5.112919 7.906178 3.448271 8.229580 4.787381 8.819404 5.778322 8.372493 3.917045 9.461984 2.169116 8.439115 5.180548 10.011259 6.108849 9.619688 3.438031 10.681750 1.095729 9.790145 5.837488 10.379742 2.180477 10.839031 4.655939 8.734431 6.341987 7.919551 5.011364 9.567766 2.488685 7.668653 5.348308 10.774556 6.871319 10.121638 4.347189 11.617420 0.000000 4.838089 6.865725 6.014271 6.241857 4.669396 8.344676 6.751383 6.940681 3.452186 9.233025 6.656251 9.066786 7.899589 6.554575 3.921524 8.262180 2.170839 10.619097 7.709556 10.475105 8.805980 7.587431 3.438086 9.099848 1.095804 11.187482 8.726301 8.811080 2.180444 8.945553 5.977132 8.641771 8.238123 5.635984 5.014730 8.758631 2.502780 11.349206 7.907579 11.108908 9.732322 7.591776 4.347177 10.124003 0.000000 7.648387 5.432132 6.390585 6.379793 7.645471 3.946603 6.354258 6.634687 9.033654 3.443799 7.254646 3.444764 5.802917 7.953756 9.498165 5.894919 10.116784 2.182997 7.633073 2.182304 6.268520 8.540018 10.896958 6.669142 11.438856 1.095792 7.186577 7.976114 11.801221 4.348540 7.876912 4.347823 5.331383 8.647520 8.885602 4.936615 10.008485 2.516832 8.488771 2.515396 6.192426 9.594078 11.370639 6.438492 12.281150 0.000000 7.648616 6.390318 5.432225 7.645401 6.380010 6.354371 3.946421 9.034137 6.634478 7.264930 3.443860 5.791100 3.444823 10.113979 5.884202 9.502671 7.960309 7.643362 2.182829 6.257681 2.182431 11.437091 6.658870 10.901621 8.545268 7.187102 1.095784 11.802751 7.974321 7.892779 4.348790 5.309121 4.348255 10.002701 4.914645 8.892981 8.658941 8.504628 2.516491 6.172115 2.515634 12.277528 6.420404 11.377835 9.603113 7.765810 0.000000 6.130148 6.507949 7.706499 5.412733 7.484826 6.741582 9.092600 3.947089 8.503088 6.416075 10.021714 7.692379 9.682800 3.443702 9.834525 3.445689 8.355883 7.094360 11.342475 8.267502 11.044237 2.183636 10.865509 2.183340 9.551794 7.999376 11.814525 1.095586 10.748988 5.913280 9.814318 8.179364 9.194215 4.349463 10.160454 4.343131 7.439533 7.154074 12.097774 9.121711 11.597406 2.516445 11.874285 2.516080 9.659417 8.686019 12.875774 0.000000 6.131022 7.706542 6.507511 7.485348 5.412811 9.091954 6.740931 8.503782 3.947205 10.021121 6.434200 9.682155 7.676016 8.358431 3.445665 9.832984 3.443700 11.341475 7.110718 11.043006 8.251944 9.553802 2.183461 10.864108 2.183597 11.813162 7.998068 10.749041 1.095590 9.813941 5.947861 9.194808 8.153005 7.444435 4.342790 10.157091 4.349468 12.096542 7.183329 11.595921 9.096883 9.662805 2.516176 11.871739 2.516415 12.873985 8.683954 11.683262 0.000000 0.1941311 0.1457698 0.0874890 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= 315 315 315 317 317 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 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= 23005 NPrTT= 119010 LenC2= 19385 LenP2D= 59723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 5.92D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 315 316 316 316 316 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1152.23493910962 -1152.36452175961 -0.129582649992 -1152.54474946930 -0.180227709687 -1151.91630347477 0.628445994525 -1152.54292071677 -0.626617242000 -1152.61894831925 -0.076027602475 -1152.61930906972 -0.000360750473 -1152.61940906003 -0.000099990309 -1152.61942111435 -0.000012054321 -1152.61938664132 0.000034473029 -1152.61941022306 -0.000023581744 -1152.61940377848 0.000006444581 -1152.61941147679 -0.000007698303 -1152.61941171745 -0.000000240662 -1152.61941171884 -0.000000001396 -1152.61941171934 -0.000000000501 -1152.61941171948 -0.000000000131 -1152.61941172 17 1.147905895024e+03 -7.597109567861e+03 2.837687861767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349308 IEndB= 349308 NGot= 939524096 MDV= 939300659 LenX= 939300659 LenY= 939191318 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.82856529e-05 3.19502828e-01 6.37413527e-05 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 6 6 6 6 6 6 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 0.000000315 0.001747919 0.000009472 -0.004449409 -0.005157285 -0.000011039 0.004449424 -0.005158541 -0.000002571 0.002516759 -0.005642425 0.000006191 -0.002516165 -0.005640690 0.000002625 -0.001126923 -0.005709434 0.000001566 0.001127361 -0.005709301 0.000002481 -0.002856676 0.007312004 -0.000007026 0.002855912 0.007312163 -0.000002496 -0.000583717 -0.000092517 0.003578093 0.000586537 -0.000089886 -0.003576707 -0.000588733 -0.000089479 -0.003574859 0.000586165 -0.000091936 0.003576277 -0.000647416 0.000316314 0.004812516 0.000639404 0.000327976 -0.004810407 -0.000632666 0.000339950 -0.004810390 0.000639594 0.000327955 0.004810243 0.002821380 0.004183438 0.009243700 -0.002816129 0.004181206 -0.009245110 0.002815987 0.004185097 -0.009244282 -0.002821425 0.004186293 0.009242852 0.004305862 -0.002731702 0.009617544 -0.004314352 -0.002722703 -0.009615186 0.004324862 -0.002712119 -0.009612041 -0.004314778 -0.002721716 0.009615643 0.005743972 0.007911248 -0.000001804 -0.005745598 0.007910792 -0.000000995 0.009219892 -0.004732998 -0.000001506 -0.009220164 -0.004733970 -0.000000178 -0.001630328 -0.002708992 0.004134814 0.001632649 -0.002709532 -0.004135071 -0.001633004 -0.002708573 -0.004136223 0.001631191 -0.002707722 0.004135888 -0.002226245 0.001393881 0.003084412 0.002224982 0.001396115 -0.003084613 -0.002223495 0.001398324 -0.003084463 0.002224937 0.001396863 0.003085196 0.001676553 0.002211517 0.004376934 -0.001674879 0.002211052 -0.004378390 0.001673883 0.002211801 -0.004377917 -0.001676149 0.002212079 0.004376661 0.002320478 -0.001199071 0.003995364 -0.002323073 -0.001196307 -0.003994948 0.002326157 -0.001192130 -0.003994641 -0.002323353 -0.001195379 0.003994843 0.003265785 0.004516824 -0.000000569 -0.003265947 0.004516336 -0.000001265 0.004318145 -0.002176206 0.000001252 -0.004317560 -0.002176529 0.000000131 0.009617544 0.003968807 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1152.65086333218 -1152.65091439837 -0.000051066194 -1152.65091438084 0.000000017531 -1152.65091456869 -0.000000187856 -1152.65091462762 -0.000000058928 -1152.65091463026 -0.000000002635 -1152.65091463044 -0.000000000187 -1152.65091463041 0.000000000035 -1152.65091463 8 1.146569256514e+03 -7.572142636753e+03 2.825661166654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349308 IEndB= 349308 NGot= 939524096 MDV= 939300659 LenX= 939300659 LenY= 939191318 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 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22.784231 22.787391 22.826806 41.548637 29.115128 15.953023 15.953694 15.953677 15.953737 15.953725 15.953806 15.952598 15.952032 15.955774 15.955786 15.955833 15.955828 15.955835 15.955824 15.954249 15.954241 15.954281 15.955504 15.954275 15.955539 15.955242 15.955282 15.956316 15.956292 15.954254 15.954214 15.954452 15.954476 2.469196 1.523397 1.502706 1.498794 1.501452 1.664468 1.632861 1.630182 1.627595 1.600885 1.612373 1.617497 1.617454 1.697903 1.774907 1.578398 1.580460 1.477636 1.477120 1.484602 1.461589 1.482960 1.584607 1.546421 1.376118 1.118188 1.104511 1.174996 1.219609 1.346865 1.460150 1.365817 1.334360 1.407191 1.383837 1.422789 1.386069 1.298563 1.465395 1.355048 1.197068 1.199196 1.192780 1.286633 1.404521 1.380980 1.506162 0.992405 1.008962 1.447119 1.080397 1.426421 1.450171 1.452202 1.453360 1.366983 1.469008 1.384510 1.513052 1.132454 1.498300 1.233016 1.126333 1.185988 1.163103 1.170314 1.167872 1.335170 1.350260 1.583810 1.425605 1.351837 1.377608 1.423976 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57.400294 57.400640 57.380092 57.381646 57.381389 57.382137 57.393843 105.842489 1.146569256514D+03 PT48182.400S Sun Dec 3 05:13:10 2017 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 C C C C C C 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 -0.219294 0.074147 0.074145 0.045162 0.045162 0.338465 0.338464 0.349645 0.349645 -0.408376 -0.408367 -0.408353 -0.408361 -0.394927 -0.394916 -0.394907 -0.394919 -0.238189 -0.238211 -0.238219 -0.238197 -0.232908 -0.232910 -0.232916 -0.232913 -0.252214 -0.252214 -0.242155 -0.242155 0.236533 0.236526 0.236522 0.236528 0.242732 0.242708 0.242684 0.242710 0.229409 0.229411 0.229411 0.229409 0.231384 0.231386 0.231387 0.231385 0.232091 0.232091 0.233239 0.233239 0.00000 -9.92256 -9.92246 -9.91946 -9.91926 -9.90880 -9.90861 -9.90845 -9.90826 -9.90797 -9.90778 -9.90710 -9.90691 -9.90652 -9.90645 -9.90634 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13237 0.85926 0.95160 0.90896 0.99410 1.20437 1.22513 0.19257 0.36610 0.45223 1.17427 0.81379 0.74042 0.48279 0.89416 0.90724 0.82702 -0.07990 -0.10952 0.26918 1.17426 0.81378 0.74028 0.48291 0.89411 0.90565 0.82877 -0.07937 -0.09527 0.25499 1.17439 0.81368 0.76121 0.43762 0.81183 0.86665 0.86222 -0.06416 -0.00337 0.22634 1.17439 0.81368 0.76130 0.43796 0.81210 0.86874 0.85980 -0.06428 0.00559 0.21681 1.17434 0.81377 0.74747 0.50496 0.84484 0.86892 0.88920 0.07367 -0.03234 -0.15356 1.17434 0.81377 0.74745 0.50540 0.84374 0.89011 0.86905 0.07666 -0.09860 -0.08955 1.17433 0.81381 0.75220 0.46734 0.90128 0.89688 0.81636 -0.12824 -0.09333 0.11300 1.17433 0.81381 0.75221 0.46787 0.90131 0.91941 0.79367 -0.12906 -0.17991 0.20009 1.17439 0.81393 0.75059 0.56883 0.83252 0.88500 0.89146 0.14467 0.15321 0.20754 1.17439 0.81393 0.75054 0.56889 0.83147 0.91486 0.86262 0.14613 0.18345 0.17618 1.17439 0.81394 0.75251 0.56426 0.84819 0.87022 0.88979 0.18022 0.09467 0.20240 1.17439 0.81394 0.75256 0.56413 0.84679 0.88813 0.87314 0.18033 0.06114 0.23550 1.17437 0.81400 0.75092 0.55806 0.94209 0.88226 0.78777 0.13179 0.11444 0.22079 1.17437 0.81395 0.75145 0.57015 0.90471 0.94693 0.76212 0.03577 0.18410 0.23063 1.17437 0.81395 0.75148 0.56976 0.90451 0.91501 0.79396 0.03661 0.18275 0.23259 1.17437 0.81400 0.75087 0.55794 0.94243 0.90829 0.76152 0.13140 0.09612 0.23963 1.17441 0.81414 0.75435 0.52445 0.84225 0.87074 0.89171 0.19598 0.05113 0.10932 1.17441 0.81414 0.75438 0.52438 0.84080 0.89071 0.87311 0.19598 -0.00473 0.16471 1.17441 0.81413 0.75424 0.52792 0.83229 0.87937 0.89315 0.10561 0.13176 0.11982 1.17441 0.81413 0.75429 0.52787 0.83110 0.90870 0.86489 0.10761 0.14696 0.10227 1.17441 0.81413 0.75326 0.53624 0.90985 0.90540 0.79046 -0.03955 0.17173 0.22048 1.17441 0.81411 0.75409 0.52658 0.92936 0.91564 0.76080 0.12735 -0.00507 0.24444 1.17441 0.81411 0.75413 0.52633 0.92906 0.88668 0.78996 0.12741 0.03229 0.20652 1.17441 0.81413 0.75323 0.53644 0.91007 0.93637 0.75926 -0.04012 0.15378 0.23882 1.17442 0.81416 0.75414 0.54412 0.84029 0.88625 0.87486 0.17110 0.16238 0.02725 1.17442 0.81416 0.75416 0.54408 0.83920 0.90630 0.85591 0.17268 0.11855 0.06933 1.17442 0.81415 0.75462 0.53811 0.92768 0.88758 0.78560 0.10937 0.06819 0.19075 1.17442 0.81415 0.75460 0.53811 0.92788 0.91390 0.75910 0.10915 0.02309 0.23626 0.51514 0.22500 0.51510 0.22523 0.51536 0.23257 0.51534 0.23278 0.51412 0.22847 0.51520 0.22586 0.51517 0.22569 0.51413 0.22818 0.51596 0.25564 0.51594 0.25565 0.51600 0.25655 0.51599 0.25652 0.51625 0.25731 0.51612 0.25561 0.51610 0.25561 0.51625 0.25737 0.51590 0.25564 0.51589 0.25561 0.51595 0.25502 0.51595 0.25507 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 C C C C C C 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 -0.286687 0.080561 0.079884 0.113603 0.113920 0.268734 0.267631 0.286380 0.286270 -0.422135 -0.422455 -0.390581 -0.390030 -0.376477 -0.374183 -0.375002 -0.376576 -0.228479 -0.227904 -0.232719 -0.232233 -0.236411 -0.241707 -0.240906 -0.236384 -0.248948 -0.248782 -0.250471 -0.250649 0.259865 0.259666 0.252061 0.251875 0.257411 0.258945 0.259133 0.257696 0.228405 0.228405 0.227443 0.227496 0.226440 0.228270 0.228286 0.226377 0.228456 0.228496 0.229030 0.228982 0.00000 6.42930259e-04 4.70863521e-01 -6.55269859e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0016 1.1968 -0.1666 1.2084 -148.3414 -149.4911 -167.0995 0.4972 4.2810 -2.7801 6.6359 5.4862 -12.1222 0.4972 4.2810 -2.7801 0.3733 -7.9657 -15.7180 -1.0126 -7.1759 -0.4891 0.8234 21.7490 7.1049 -2.1000 -8335.8642 -6103.6626 -778.8630 -41.5018 -284.3839 -6.6275 354.5260 -272.0368 452.1965 -2232.4011 -1697.6983 -1240.5723 80.9556 -23.5053 -35.9149 0 -1152.6509146 8.642E-9 5.788E-6 4.9336447,4.0788833,-9.012528,0.3696204,3.1827968,-2.0669661 C01 [X(C28H20O1)] 0.0006429 0.4708635 -0.065527 @ -0.000009777 0.000000561 0.000003521 0.000004771 -0.000004903 -0.000013715 -0.000024509 0.000004415 0.000010316 -0.000003649 0.000002136 0.000006737 0.000025289 0.000001758 0.000002692 0.000011308 0.000005913 -0.000008374 0.000005280 -0.000007447 -0.000018546 0.000002037 -0.000002415 -0.000002048 -0.000014459 -0.000004860 -0.000009403 -0.000002588 -0.000001370 0.000008594 0.000000999 -0.000000418 0.000008114 0.000007946 -0.000014625 -0.000004435 -0.000007260 0.000005750 0.000015417 -0.000004479 0.000001914 0.000001011 0.000003183 -0.000001666 0.000002220 -0.000000396 0.000003468 0.000003513 0.000003307 0.000011718 0.000008890 0.000002261 -0.000001258 0.000001790 0.000002816 0.000004085 -0.000002002 0.000003879 0.000002484 0.000000589 0.000005914 -0.000000151 0.000001257 -0.000003446 -0.000004929 0.000001972 -0.000002194 0.000009964 -0.000006471 -0.000002582 -0.000005010 0.000001766 -0.000010414 0.000000075 -0.000001063 0.000001529 -0.000002857 -0.000003070 0.000003310 0.000000419 -0.000005256 -0.000002010 -0.000002630 0.000004569 0.000002186 -0.000000726 0.000000696 -0.000000886 -0.000002128 -0.000000786 0.000001116 0.000004024 -0.000006085 0.000005121 -0.000000922 -0.000001090 -0.000005361 0.000001528 -0.000000038 -0.000003344 -0.000001937 0.000000811 0.000002275 0.000007780 -0.000001697 0.000001725 -0.000006434 0.000001101 -0.000002059 -0.000001612 0.000000599 0.000002363 -0.000002037 -0.000000081 0.000001485 0.000001402 -0.000002373 0.000004259 -0.000002412 -0.000001448 0.000002307 0.000002428 -0.000003677 -0.000004153 -0.000002175 0.000003648 -0.000001588 0.000004291 -0.000001537 -0.000000645 -0.000004425 0.000002793 -0.000002389 0.000002418 0.000000218 0.000003732 -0.000003203 -0.000000398 0.000003628 0.000002496 -0.000003641 -0.000002858 -0.000003772 0.000004208 -0.000002980 0.000005297 0.000000193 352.29899999999975 AuxInfo=1/0/N:26,27,28,29,18,20,19,21,22,24,23,25,10,12,11,13,14,16,15,17,6,7,8,9,2,3,4,5,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:49OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s5;s6;s7;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s22s24;s23s25;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000223858 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C28H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 352.29899999999975 0 1 AuxInfo=1/0/N:26,27,28,29,18,20,19,21,22,24,23,25,10,12,11,13,14,16,15,17,6,7,8,9,2,3,4,5,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:49OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s5;s6;s7;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s22s24;s23s25;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13938.inp" -scrdir="/scratch/" chk=000223858-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000223858 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 12 12 12 12 12 12 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000276 0.000055 0.079811 0.024774 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.784956e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2447.2612636590 330 776 330 98 98 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 0 352.29899999999975 AuxInfo=1/0/N:26,27,28,29,18,20,19,21,22,24,23,25,10,12,11,13,14,16,15,17,6,7,8,9,2,3,4,5,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:49OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s5;s6;s7;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s22s24;s23s25;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286383 0.000000 2.286191 1.460282 0.000000 1.412990 1.400905 2.303165 0.000000 1.412991 2.303464 1.400891 2.289296 0.000000 3.731729 1.485606 2.621366 2.584493 3.740268 0.000000 3.731987 2.621190 1.485866 3.740183 2.584927 3.194511 0.000000 2.430896 2.658898 3.762382 1.465920 3.641798 3.358033 5.173467 0.000000 2.431179 3.762525 2.658698 3.641898 1.465879 5.173273 3.358181 4.856045 0.000000 4.489402 2.524294 3.733762 3.229232 4.715029 1.421960 4.327182 3.579582 6.132673 0.000000 4.494283 3.729936 2.524804 4.714699 3.236389 4.319899 1.421863 6.132389 3.592882 5.580109 0.000000 4.734885 2.529612 3.255244 3.711753 4.517822 1.421021 3.326240 4.487188 5.864283 2.443792 4.118317 0.000000 4.730501 3.258609 2.529161 4.517534 3.706108 3.334936 1.420894 5.864592 4.476858 4.136627 2.443816 3.418913 0.000000 2.811414 3.855711 4.708358 2.499165 4.204187 4.711903 6.182650 1.425561 5.118248 4.812000 7.103514 5.891719 6.918638 0.000000 3.729459 4.596161 3.253853 4.788092 2.525047 5.848742 3.353686 6.102261 1.424462 6.801395 3.366085 6.405876 4.257964 6.432058 0.000000 3.727403 3.256879 4.597424 2.525490 4.787307 3.360344 5.851339 1.424358 6.100800 3.361560 6.797499 4.275021 6.415628 2.450313 7.303050 0.000000 2.810202 4.710022 3.857882 4.204120 2.499855 6.184666 4.716422 5.117327 1.425700 7.100158 4.833653 6.926935 5.883365 5.039315 2.450421 6.429280 0.000000 5.879390 3.822539 4.957054 4.589617 6.050942 2.463393 5.292137 4.794101 7.463821 1.411421 6.463804 2.823473 4.865587 6.024596 8.048800 4.259668 8.474419 0.000000 5.883330 4.953983 3.822927 6.050675 4.594902 5.285947 2.463187 7.463721 4.804314 6.465921 1.411539 4.846651 2.823353 8.476628 4.260365 8.046589 6.044163 7.152304 0.000000 6.069044 3.825695 4.606867 4.941151 5.898396 2.461916 4.509667 5.505429 7.244762 2.821186 5.253049 1.412062 4.270638 6.918132 7.717076 5.012609 8.329929 2.443961 5.729243 0.000000 6.065866 4.609272 3.825587 5.898311 4.937145 4.516181 2.461920 7.245311 5.497133 5.270333 2.821487 4.267337 1.412156 8.322497 4.995391 7.726552 6.912866 5.748047 2.444023 4.843240 0.000000 4.205789 5.092443 6.065539 3.796238 5.605267 5.732909 7.527058 2.463099 6.486426 5.634005 8.447480 6.863522 8.217701 1.409326 7.816102 2.825807 6.281647 6.672181 9.816450 7.739205 9.619614 0.000000 4.865360 5.978348 4.653283 6.053944 3.811917 7.255251 4.682376 7.285812 2.460162 8.195465 4.469537 7.790892 5.523359 7.443256 1.409670 8.544549 2.821412 9.450126 5.142613 9.101154 6.081364 8.780049 0.000000 4.863601 4.655689 5.979475 3.812291 6.053279 4.687567 7.257722 2.460122 7.284477 4.460553 8.192770 5.541731 7.799175 2.821361 8.544982 1.409814 7.440246 5.137247 9.448889 6.100402 9.109633 2.442853 9.728586 0.000000 4.205316 6.066712 5.093802 5.605369 3.796635 7.528366 5.736176 6.485978 2.463141 8.444218 5.656720 8.224373 6.852049 6.282568 2.825730 7.813486 1.409280 9.813981 6.693297 9.625559 7.730501 7.450918 2.442823 8.777247 0.000000 6.557274 4.336347 5.318369 5.303842 6.556236 2.850812 5.373737 5.639364 7.953367 2.450163 6.330668 2.451423 4.928455 6.981074 8.458242 5.011114 9.023773 1.415012 6.835527 1.414273 5.561069 7.660311 9.862406 5.924752 10.350381 0.000000 6.557542 5.317968 4.336444 6.556073 5.304193 5.373547 2.850637 7.953668 5.639460 6.340264 2.450317 4.916372 2.451395 9.021054 5.001144 8.462171 6.987567 6.844774 1.414956 5.550290 1.414343 10.348612 5.915718 9.866399 7.665555 6.496439 0.000000 5.065599 5.425713 6.611411 4.317162 6.405167 5.731206 8.002144 2.851504 7.459740 5.493884 8.937041 6.724648 8.611713 2.450461 8.779367 2.453355 7.387418 6.295250 10.260670 7.394625 9.978648 1.414924 9.843253 1.415010 8.628444 7.207449 10.736827 0.000000 5.066451 6.611479 5.425290 6.405666 4.317238 8.001577 5.730620 7.460376 2.851616 8.936616 5.511509 8.611119 6.709135 7.389764 2.453262 8.777901 2.450541 10.259886 6.310628 9.977536 7.380243 8.630240 1.414989 9.841939 1.414977 10.735668 7.206311 9.786752 0.000000 4.239361 2.729963 3.922985 3.049050 4.651233 2.178195 4.728789 3.214801 6.008651 1.095775 6.064230 3.436358 4.574498 4.228702 6.734265 3.202804 6.879255 2.176875 7.038853 3.916948 5.804554 5.014437 8.082603 4.184879 8.202932 3.442525 6.934261 5.001576 8.744892 0.000000 4.247907 3.916887 2.730457 4.650716 3.061501 4.717436 2.178008 6.007972 3.239869 6.058573 1.095784 4.553418 3.436266 6.887349 3.218606 6.724801 4.265344 7.030513 2.177290 5.783533 3.917262 8.210167 4.207671 8.075319 5.054053 6.919291 3.442838 8.745060 5.035523 6.499324 0.000000 4.692279 2.741509 3.079291 3.905830 4.293826 2.178506 2.966022 4.830465 5.516999 3.437027 3.411375 1.095245 3.368266 6.197290 6.011933 4.756443 6.561803 3.918716 4.130645 2.176504 4.094117 7.240116 7.343481 6.056559 7.800187 3.442471 4.435808 7.189570 8.149252 4.341911 3.729331 0.000000 4.683644 3.084981 2.740030 4.292609 3.895613 2.982276 2.178041 5.516495 4.813234 3.439106 3.436769 3.377225 1.095235 6.547733 4.735351 6.026256 6.178834 4.160104 3.918587 4.107540 2.176894 7.788352 6.032034 7.355078 7.217624 4.458447 3.442680 8.148689 7.164625 3.757881 4.341374 3.663682 0.000000 2.460334 4.058492 4.597393 2.700024 3.816187 5.150983 6.069800 2.178318 4.474178 5.354499 6.943156 6.363405 6.860008 1.094342 5.773183 3.440081 4.245528 6.662205 8.324003 7.497626 8.255077 2.177109 6.664208 3.915694 5.398922 7.632651 8.909511 3.443135 6.516024 4.720864 6.689791 6.579997 6.538114 0.000000 4.097434 4.408437 3.000798 4.899423 2.757426 5.469394 2.689740 6.304160 2.185850 6.398254 2.781235 5.932430 3.364356 6.815171 1.093400 7.400378 3.445205 7.548126 3.499732 7.156885 3.979122 8.221708 2.169397 8.711156 3.918951 7.887676 4.041589 9.082058 3.439625 6.418003 2.984532 5.573422 3.905957 6.265346 0.000000 4.094188 3.006000 4.410519 2.757871 4.897927 2.704054 5.473641 2.185634 6.301500 2.791799 6.390439 3.385494 5.950477 3.445032 7.398775 1.093506 6.811346 3.514691 7.543274 4.003014 7.174043 3.919132 8.708923 2.169888 8.217726 4.063121 7.894213 3.439994 9.078878 2.987004 6.400123 3.925444 5.601208 4.348296 7.364615 0.000000 2.456883 4.600200 4.062326 3.815520 2.700996 6.073671 5.158488 4.471714 2.178341 6.936967 5.378649 6.875211 6.358750 4.243258 3.440131 5.769036 1.094303 8.320160 6.685201 8.269033 7.496792 5.395471 3.915704 6.659440 2.177140 8.914925 7.643586 6.511420 3.443231 6.674559 4.758727 6.562715 6.564447 3.470872 4.348480 6.260718 0.000000 6.596765 4.696720 5.851631 5.305333 6.865319 3.452184 6.231260 5.324541 8.257927 2.173810 7.460714 3.919294 5.707087 6.415415 8.842991 4.730544 9.234126 1.095844 8.132804 3.439325 6.560670 6.911412 10.226791 5.385760 10.565387 2.181478 7.739653 6.460442 11.023317 2.501961 8.050717 5.014539 4.882657 7.079945 8.344517 4.122470 9.053127 0.000000 6.602928 5.847377 4.697306 6.865155 5.313253 6.222254 3.452030 8.257821 5.340681 7.459397 2.173912 5.684823 3.919186 9.239461 4.737327 8.837566 6.443909 8.128490 1.095855 6.537108 3.439347 10.570703 5.400100 10.222877 6.944104 7.725423 2.181364 11.024277 6.487434 8.056234 2.502534 4.850421 5.014420 9.062603 4.111414 8.333542 7.111652 9.133709 0.000000 6.895497 4.701417 5.319001 5.839740 6.625468 3.450349 5.019943 6.432067 7.904000 3.916913 5.517233 2.173519 4.787881 7.856015 8.301596 5.897313 8.997559 3.439107 5.792482 1.095742 5.101340 8.666101 9.648668 6.945047 10.252918 2.180337 5.602391 8.275413 10.553171 5.012670 6.032979 2.500299 4.805268 8.435704 7.708594 4.848371 8.969339 4.348453 6.475058 0.000000 6.890318 5.323003 4.701183 6.625472 5.833409 5.030679 3.450386 7.904819 6.419162 5.540248 3.917207 4.790202 2.173704 8.986959 5.875787 8.315163 7.844225 5.819458 3.439166 5.108618 1.095735 10.244122 6.919327 9.660760 8.649325 5.621755 2.180438 10.554543 8.252751 6.058854 5.012978 4.797297 2.501029 8.949541 4.823174 7.733369 8.428548 6.507711 4.348455 5.344723 0.000000 4.839291 6.012047 6.863971 4.668866 6.241980 6.746252 8.342343 3.452171 6.941780 6.630364 9.238291 7.909827 9.055719 2.170970 8.265631 3.921590 6.554431 7.684272 10.622927 8.812788 10.464821 1.095793 9.103776 3.438075 7.588502 8.717688 11.184069 2.180356 8.814112 5.933985 8.957534 8.260761 8.623075 2.502828 8.763305 5.014899 5.633070 7.869326 11.357727 9.747960 11.093708 0.000000 5.835384 6.726230 5.341764 6.946798 4.691375 7.902422 5.104642 8.231500 3.448307 8.823968 4.790433 8.359068 5.757124 8.442856 2.168993 9.462238 3.917085 10.013629 5.178934 9.605989 6.084676 9.793923 1.095716 10.682631 3.437974 10.373537 5.821591 10.841375 2.180387 8.746330 4.671338 7.899989 6.316471 7.673965 2.488085 9.566062 5.011362 10.781530 5.354888 10.101870 6.840379 10.129001 0.000000 5.833067 5.345278 6.728051 4.691912 6.945931 5.112919 7.906178 3.448270 8.229580 4.787381 8.819404 5.778323 8.372493 3.917045 9.461984 2.169116 8.439114 5.180548 10.011259 6.108850 9.619689 3.438031 10.681750 1.095729 9.790145 5.837487 10.379741 2.180476 10.839031 4.655939 8.734431 6.341986 7.919551 5.011364 9.567766 2.488685 7.668653 5.348309 10.774556 6.871319 10.121638 4.347188 11.617420 0.000000 4.838089 6.865725 6.014271 6.241857 4.669397 8.344676 6.751383 6.940681 3.452186 9.233025 6.656251 9.066786 7.899589 6.554575 3.921524 8.262180 2.170840 10.619097 7.709556 10.475105 8.805980 7.587430 3.438086 9.099848 1.095804 11.187482 8.726301 8.811080 2.180445 8.945554 5.977132 8.641771 8.238123 5.635983 5.014730 8.758631 2.502779 11.349207 7.907579 11.108908 9.732322 7.591776 4.347177 10.124002 0.000000 7.648387 5.432132 6.390586 6.379793 7.645471 3.946604 6.354258 6.634687 9.033654 3.443800 7.254646 3.444765 5.802917 7.953756 9.498166 5.894919 10.116784 2.182998 7.633073 2.182304 6.268521 8.540018 10.896958 6.669142 11.438856 1.095792 7.186577 7.976115 11.801221 4.348540 7.876913 4.347823 5.331384 8.647520 8.885602 4.936616 10.008485 2.516832 8.488771 2.515396 6.192427 9.594078 11.370640 6.438493 12.281151 0.000000 7.648617 6.390319 5.432225 7.645400 6.380010 6.354371 3.946421 9.034137 6.634477 7.264930 3.443860 5.791100 3.444823 10.113979 5.884201 9.502670 7.960309 7.643362 2.182828 6.257680 2.182430 11.437091 6.658870 10.901621 8.545268 7.187102 1.095784 11.802751 7.974320 7.892779 4.348790 5.309121 4.348254 10.002700 4.914645 8.892981 8.658940 8.504628 2.516491 6.172115 2.515633 12.277528 6.420403 11.377835 9.603113 7.765810 0.000000 6.130148 6.507949 7.706499 5.412733 7.484826 6.741582 9.092599 3.947089 8.503088 6.416075 10.021714 7.692380 9.682799 3.443703 9.834525 3.445689 8.355882 7.094360 11.342475 8.267503 11.044237 2.183637 10.865509 2.183339 9.551794 7.999375 11.814524 1.095586 10.748988 5.913279 9.814319 8.179363 9.194215 4.349462 10.160453 4.343130 7.439533 7.154074 12.097774 9.121711 11.597406 2.516444 11.874285 2.516080 9.659416 8.686020 12.875774 0.000000 6.131022 7.706543 6.507512 7.485349 5.412812 9.091954 6.740932 8.503783 3.947205 10.021121 6.434200 9.682155 7.676016 8.358431 3.445666 9.832984 3.443700 11.341476 7.110718 11.043006 8.251944 9.553802 2.183461 10.864108 2.183597 11.813162 7.998068 10.749041 1.095590 9.813942 5.947860 9.194808 8.153006 7.444435 4.342791 10.157092 4.349468 12.096543 7.183329 11.595921 9.096883 9.662806 2.516176 11.871739 2.516416 12.873985 8.683954 11.683262 0.000000 C28H20O 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 0 352.29899999999975 AuxInfo=1/0/N:26,27,28,29,18,20,19,21,22,24,23,25,10,12,11,13,14,16,15,17,6,7,8,9,2,3,4,5,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:49OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s5;s6;s7;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s22s24;s23s25;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1941311 0.1457698 0.0874890 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= 23005 NPrTT= 119010 LenC2= 19385 LenP2D= 59723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 5.92D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 315 315 315 316 316 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1152.29899884677 -1152.40561870217 -0.106619855403 -1152.56799271474 -0.162374012571 -1151.96855288390 0.599439830842 -1152.58307440685 -0.614521522951 -1152.64982035208 -0.066745945226 -1152.65052043688 -0.000700084805 -1152.65068028214 -0.000159845255 -1152.65068535686 -0.000005074719 -1152.65080277751 -0.000117420656 -1152.65082558957 -0.000022812060 -1152.65081008395 0.000015505626 -1152.65082858897 -0.000018505021 -1152.65082926679 -0.000000677820 -1152.65082927617 -0.000000009380 -1152.65082927640 -0.000000000237 -1152.65082927647 -0.000000000066 -1152.65082927646 0.000000000015 -1152.65082928 18 1.146569716142e+03 -7.572143847670e+03 2.825662038593e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349852 IEndB= 349852 NGot= 939524096 MDV= 939300115 LenX= 939300115 LenY= 939190774 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= 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= 939523272 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= 720000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 1.16D+03 2.41D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 1.87D+02 2.99D+00. 147 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 9.44D-01 7.65D-02. 147 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 4.98D-04 1.61D-03. 113 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 1.24D-07 2.13D-05. 17 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 1.31D-11 1.88D-07. 3 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 5.51D-15 6.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 721 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 333.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 437.375 0.031 388.996 8.757 0.346 173.052 795.850 0.540 748.586 34.362 1.149 346.179 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11103.200S Sun Dec 3 05:59:49 2017 -18.82408 -9.96243 -9.96239 -9.92436 -9.92431 -9.92257 -9.92245 -9.91945 -9.91925 -9.90881 -9.90861 -9.90845 -9.90825 -9.90798 -9.90778 -9.90710 -9.90690 -9.90652 -9.90644 -9.90633 -9.90632 -9.90621 -9.90610 -9.90600 -9.90588 -9.90526 -9.90507 -9.90454 -9.90440 -1.01503 -0.78884 -0.78484 -0.77672 -0.77644 -0.74368 -0.72448 -0.68862 -0.68741 -0.67639 -0.67537 -0.67393 -0.67380 -0.66699 -0.63876 -0.57820 -0.57250 -0.55603 -0.54697 -0.54647 -0.54473 -0.54218 -0.53133 -0.50718 -0.49585 -0.48492 -0.46288 -0.45856 -0.44896 -0.43050 -0.41921 -0.41311 -0.41290 -0.40988 -0.40077 -0.39638 -0.39479 -0.39069 -0.38650 -0.37663 -0.37411 -0.37376 -0.37324 -0.37048 -0.36910 -0.36414 -0.33839 -0.33222 -0.32789 -0.32430 -0.32138 -0.31308 -0.31001 -0.30545 -0.30433 -0.30365 -0.30086 -0.29789 -0.29447 -0.26158 -0.25916 -0.23390 -0.23296 -0.22906 -0.22710 -0.22390 -0.22286 -0.20703 -0.17606 -0.07796 -0.05827 -0.04442 -0.04144 -0.03887 -0.03329 -0.03037 -0.02869 0.01437 0.04221 0.07383 0.08942 0.09465 0.09596 0.10058 0.10178 0.10564 0.10601 0.12080 0.12709 0.12859 0.13171 0.13254 0.13778 0.13815 0.13916 0.14147 0.14276 0.14482 0.14593 0.14875 0.15214 0.16189 0.16429 0.16621 0.17589 0.18515 0.19777 0.19865 0.20150 0.20872 0.21208 0.21510 0.22141 0.22343 0.22361 0.23082 0.23555 0.24168 0.24764 0.25131 0.25810 0.26255 0.26916 0.27396 0.27464 0.28250 0.28299 0.28562 0.28698 0.29983 0.30248 0.30725 0.30958 0.30981 0.32003 0.32515 0.32662 0.32900 0.33323 0.33766 0.33834 0.35189 0.35633 0.35979 0.36171 0.36224 0.36330 0.36468 0.36631 0.37294 0.37410 0.37441 0.37834 0.38275 0.38868 0.38950 0.39012 0.39544 0.39665 0.40099 0.40366 0.41129 0.41404 0.41848 0.41896 0.42386 0.42534 0.42692 0.43522 0.43549 0.43933 0.43979 0.44954 0.45216 0.45400 0.46228 0.46429 0.48806 0.48921 0.49429 0.50439 0.50507 0.51113 0.51456 0.53383 0.53422 0.54486 0.54926 0.56928 0.57436 0.57911 0.58599 0.59287 0.60179 0.60405 0.61536 0.62203 0.62217 0.62449 0.63168 0.64014 0.64375 0.64481 0.65762 0.66999 0.67097 0.67531 0.68502 0.68666 0.69213 0.69897 0.70211 0.72769 0.73066 0.73931 0.74853 0.75015 0.78601 0.79646 0.84777 0.87118 0.88721 0.89141 0.89360 0.89848 0.91649 0.91947 0.92846 0.92878 0.94644 0.94705 0.95496 0.96964 0.97121 0.97847 0.98161 0.99031 1.00885 1.01962 1.03257 1.04986 1.06397 1.06536 1.07703 1.08163 1.09624 1.11662 1.12006 1.13754 1.14366 1.17178 1.17340 1.19559 1.19706 1.21480 1.21641 1.23436 1.26539 1.26885 1.28668 1.29742 1.30240 1.34501 1.36211 1.37468 1.38177 1.39949 1.50253 1.50436 1.50810 1.51252 1.80735 22.25645 22.40172 22.42367 22.42990 22.48936 22.52226 22.55124 22.55317 22.55851 22.55921 22.58270 22.59259 22.60451 22.61700 22.64313 22.66192 22.67753 22.68234 22.69145 22.69624 22.70007 22.73148 22.74342 22.77715 22.77815 22.78424 22.78740 22.82682 41.54864 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 C C C C C C 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 -0.286778 0.080560 0.079876 0.113906 0.114036 0.268741 0.267386 0.286473 0.286326 -0.422118 -0.422301 -0.390538 -0.389984 -0.376637 -0.374173 -0.374925 -0.376642 -0.228413 -0.227938 -0.232725 -0.232203 -0.236483 -0.241773 -0.241027 -0.236482 -0.249027 -0.248810 -0.250451 -0.250598 0.259820 0.259645 0.252047 0.251848 0.257459 0.258951 0.259099 0.257715 0.228368 0.228404 0.227421 0.227479 0.226468 0.228299 0.228338 0.226415 0.228481 0.228502 0.229008 0.228954 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 27 28 29 O C C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.286778 0.080560 0.079876 0.113906 0.114036 0.268741 0.267386 0.286473 0.286326 -0.162299 -0.162656 -0.138490 -0.138136 -0.119179 -0.115222 -0.115826 -0.118927 -0.000045 0.000466 -0.005304 -0.004724 -0.010015 -0.013474 -0.012689 -0.010066 -0.020546 -0.020308 -0.021443 -0.021644 0.00000 6.93496097e-05 4.75406561e-01 -4.45314804e-03 4.37375271e+02 3.08007124e-02 3.88995891e+02 8.75724060e+00 3.45733672e-01 1.73051823e+02 -7.5463 -0.0007 -0.0004 -0.0001 3.8469 4.8928 26.8112 31.2591 35.7374 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 26.7835 31.2335 35.7343 43.7729 47.8368 53.8327 57.8930 71.6986 78.1528 124.3610 135.2152 156.0383 218.0824 220.6691 235.2503 244.3732 248.1361 264.3327 280.5451 378.4670 389.7825 401.8843 402.5190 403.7335 405.9740 458.1012 470.4259 503.9185 505.6026 513.2891 538.1955 613.3595 613.9045 615.5544 615.8802 644.6238 653.6695 662.8429 666.1917 690.1464 698.4664 698.7841 704.5993 704.6222 715.1461 735.4991 767.5954 775.4933 778.0700 792.6945 851.4579 851.6447 857.9875 858.9547 920.4561 926.4617 926.8552 927.4209 929.2094 951.9896 979.3687 979.8533 981.8039 982.2352 986.5314 987.1459 988.9890 989.0873 996.1834 996.2579 997.1897 997.2988 1008.0251 1023.6109 1027.2634 1031.2211 1041.6580 1069.4567 1078.0844 1080.8282 1081.9730 1091.6377 1146.1015 1172.2642 1172.4012 1173.4332 1173.7437 1189.3479 1190.5536 1190.8447 1195.2990 1198.3858 1245.6548 1314.0869 1315.3714 1320.7754 1325.4668 1341.1612 1368.2620 1368.7756 1375.7314 1377.0609 1393.2945 1431.4502 1434.1539 1436.5068 1438.5315 1462.9152 1471.3419 1492.8666 1494.0871 1559.2161 1571.4473 1580.0426 1581.8590 1582.3497 1591.9651 1612.5618 1614.5198 1615.3158 1616.2733 3124.2813 3124.3759 3126.3226 3126.4034 3131.6440 3131.7911 3136.8179 3136.9447 3143.9573 3144.0444 3152.6159 3152.6469 3153.9092 3154.1483 3165.1226 3165.6016 3166.0168 3166.1520 3173.3090 3173.8834 5.4898 3.6801 4.0135 4.5960 5.3176 4.8099 4.7069 4.3541 4.0192 5.1466 5.6683 4.8499 4.6181 6.5105 6.4698 5.2287 4.7076 5.0457 4.7532 5.4654 5.4819 2.8854 2.8643 2.8707 2.8614 5.1223 5.8465 4.5274 4.1499 4.5603 3.7157 6.4530 6.4484 6.2947 6.4171 6.3501 6.1370 6.6649 5.9950 6.8279 1.8052 1.7823 1.9649 1.8927 4.0303 2.9836 1.7990 1.9343 2.1673 2.6643 1.2487 1.2479 1.2452 1.2445 3.3343 1.4362 1.9020 1.4098 1.4315 7.6351 1.4371 1.3872 1.4361 1.3918 5.4097 5.9042 5.1328 6.2966 1.3158 1.3156 1.3077 1.3084 6.0760 2.6617 2.2441 2.0261 2.1455 3.0636 1.6980 1.6581 1.7139 1.9052 3.3906 1.0540 1.0533 1.0559 1.0593 1.3179 1.3648 1.1347 1.1244 1.8026 4.8147 1.4234 1.4000 1.4735 1.3829 3.0385 4.9321 6.1978 6.1480 6.3955 4.6814 2.2936 2.3462 2.3555 2.3940 2.2675 2.2160 2.6482 2.8140 7.4269 6.4383 5.9358 6.0896 6.1249 7.7447 5.9590 6.1355 6.4983 6.3412 1.0845 1.0846 1.0849 1.0849 1.0878 1.0878 1.0892 1.0892 1.0926 1.0927 1.0966 1.0967 1.0939 1.0940 1.0956 1.0958 1.1015 1.1015 1.0989 1.0986 0.0023 0.0021 0.0030 0.0052 0.0072 0.0082 0.0093 0.0132 0.0145 0.0469 0.0611 0.0696 0.1294 0.1868 0.2110 0.1840 0.1708 0.2077 0.2204 0.4612 0.4907 0.2746 0.2734 0.2757 0.2779 0.6333 0.7623 0.6774 0.6250 0.7079 0.6341 1.4303 1.4319 1.4053 1.4341 1.5547 1.5450 1.7253 1.5676 1.9161 0.5189 0.5128 0.5747 0.5537 1.2145 0.9509 0.6245 0.6854 0.7730 0.9864 0.5334 0.5333 0.5401 0.5410 1.6644 0.7263 0.9627 0.7144 0.7282 4.0769 0.8121 0.7847 0.8156 0.7912 3.1020 3.3898 2.9579 3.6293 0.7693 0.7693 0.7661 0.7667 3.6376 1.6431 1.3953 1.2695 1.3716 2.0645 1.1627 1.1413 1.1821 1.3377 2.6240 0.8534 0.8530 0.8566 0.8599 1.0984 1.1398 0.9480 0.9465 1.5252 4.4017 1.4482 1.4272 1.5144 1.4315 3.2201 5.4402 6.8415 6.8557 7.1455 5.3544 2.7690 2.8431 2.8639 2.9188 2.8592 2.8264 3.4774 3.7010 10.6382 9.3674 8.7310 8.9780 9.0355 11.5643 9.1297 9.4229 9.9901 9.7601 6.2373 6.2378 6.2474 6.2478 6.2855 6.2859 6.3143 6.3152 6.3632 6.3641 6.4216 6.4220 6.4113 6.4127 6.4670 6.4699 6.5053 6.5057 6.5198 6.5206 0.0067 0.0454 0.3163 0.7491 1.1286 0.1704 0.0126 0.0159 0.0335 0.3345 0.9218 0.1243 0.2385 0.2482 0.0988 0.1243 0.0064 0.8437 0.0117 0.9015 0.6287 0.0198 0.5741 0.2168 0.1659 2.1572 0.0082 8.8440 1.2188 8.3532 1.6618 0.0732 0.2219 1.9558 0.2247 9.5122 14.9830 3.1416 15.9204 16.6742 16.8915 88.6066 26.9514 61.6725 0.9430 28.4839 41.8295 72.8550 2.0302 48.7814 0.8277 1.4320 0.3498 0.0101 35.7726 5.7050 1.9196 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