Gaussian 09 GINC-KIMIK2075 CBGUSER 000176855 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 328.2362999999998 0 1 AuxInfo=1/0/N:11,26,9,10,24,25,19,16,7,8,22,23,20,15,18,14,6,21,17,13,12,5,4,2,3,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,16.3,18.3,19.3,21.3,22.1,24.1/rA:48OO1ONN1CCCCCCC3CC3C3C3C3C2C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s1s2s4;s1;s13;s14;s14;s3s15;s5s13;s16;s17s19;s3;s21;s21;s22;s23;s24s25;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s15;s16;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11153.inp" -scrdir="/scratch/" chk=000176855.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000176855 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 15 15 16 16 17 19 19 20 21 21 22 22 23 23 24 24 25 25 26 12 13 12 17 21 6 12 38 18 7 8 27 9 28 29 10 30 31 11 32 33 11 34 35 36 37 14 18 39 15 16 17 40 19 41 20 20 42 43 22 23 24 44 25 45 26 46 26 47 48 1.3665 1.4321 1.2266 1.361 1.3849 1.446 1.379 1.0154 1.1604 1.5325 1.5325 1.0972 1.5288 1.0966 1.0977 1.5287 1.0974 1.0966 1.5255 1.0959 1.0968 1.5256 1.0964 1.0961 1.0958 1.097 1.511 1.4698 1.0983 1.3852 1.3851 1.3948 1.0866 1.3949 1.0862 1.3948 1.3949 1.086 1.0866 1.3831 1.3831 1.3949 1.086 1.3949 1.0857 1.3948 1.0862 1.395 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 12 17 6 6 12 4 4 4 7 7 8 6 6 6 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 11 11 34 9 9 9 10 10 36 1 1 2 1 1 1 14 14 18 13 13 15 14 14 17 14 14 19 3 3 15 16 16 20 17 17 19 3 3 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 21 12 38 38 7 8 27 8 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 11 34 35 34 35 35 10 36 37 36 37 37 2 4 4 14 18 39 18 39 39 15 16 16 17 40 40 19 41 41 15 20 20 20 42 42 19 43 43 22 23 23 24 44 44 25 45 45 26 46 46 26 47 47 25 48 48 115.8558 117.6952 123.7207 118.8408 117.3748 111.0585 111.0794 107.0664 111.2485 108.0232 108.1808 112.4958 110.5692 108.897 109.2907 108.6614 106.7425 112.4945 108.951 110.3117 108.7173 109.3377 106.8556 111.6612 109.5215 109.7045 109.5574 109.5021 106.7703 111.6617 110.1013 109.3906 109.5582 109.4329 106.5612 111.7279 109.685 109.3673 109.6727 109.3718 106.8938 124.5787 109.6845 125.7368 109.2073 110.1384 107.1496 111.9064 108.2788 110.0252 119.2996 119.2801 121.4202 119.29 120.3781 120.2918 119.2875 121.3046 119.4078 120.0138 119.9846 120.0016 119.9977 120.0089 119.9934 120.003 120.3341 119.6629 119.1495 119.1494 121.7011 119.1491 122.2657 118.569 119.1497 120.9294 119.9208 120.0077 120.0121 119.9796 120.0013 119.9974 120.0013 119.991 120.012 119.997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A87 A88 5 5 18 18 13 13 2 2 -1 -2 179.8491 estimate D2E/DX2|estimate D2E/DX2 180.0967 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 13 13 12 12 12 21 21 17 17 12 12 12 38 38 38 6 6 38 38 4 4 4 8 8 8 27 27 27 4 4 4 7 7 7 27 27 27 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 1 1 18 18 39 39 13 13 16 16 13 13 15 15 14 14 40 40 14 14 41 41 3 3 15 15 16 16 42 42 3 3 23 23 3 3 22 22 21 21 44 44 21 21 45 45 22 22 46 46 23 23 47 47 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 13 13 13 17 17 21 21 6 6 6 6 6 6 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 2 4 14 18 39 15 20 22 23 7 8 27 7 8 27 1 2 1 2 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 11 34 35 11 34 35 11 34 35 10 36 37 10 36 37 10 36 37 9 36 37 9 36 37 9 36 37 15 16 15 16 15 16 17 40 17 40 19 41 19 41 3 20 3 20 20 42 20 42 19 43 19 43 17 43 17 43 24 44 24 44 25 45 25 45 26 46 26 46 26 47 26 47 25 48 25 48 24 48 24 48 -0.0037 179.9988 176.7361 -59.9954 59.6654 -44.98 134.9989 -45.006 135.0045 87.8157 -147.8088 -29.8959 -89.2022 35.1733 153.0862 179.9897 -0.0077 -2.9519 177.0507 71.7276 -50.7741 -167.7537 -52.552 -175.0537 67.9667 -171.1439 66.3544 -50.6252 -71.7112 167.6635 50.6628 52.5565 -68.0687 174.9306 171.0538 50.4285 -66.5722 53.7494 175.2808 -67.8375 176.9687 -61.4999 55.3818 -66.9049 54.6266 171.5083 -53.7567 68.176 -175.0423 67.0028 -171.0645 -54.2828 -176.6788 -54.7461 62.0356 -54.3242 -176.1579 66.9119 -175.8348 62.3315 -54.5987 67.3797 -54.4541 -171.3842 54.3297 176.1705 -66.9039 -67.9154 53.9255 170.8511 175.5907 -62.5684 54.3572 33.8954 -146.1308 -88.3163 91.6575 150.2493 -29.7769 179.9767 2.2761 0.0034 -177.6971 -179.9778 -0.0856 -0.0045 179.8877 179.9875 0.0086 -2.3099 177.7112 -0.0064 179.9903 -179.9007 0.096 -179.9984 0.0002 -0.0195 179.9791 0.0184 -179.9802 -179.9784 0.023 -179.998 -1.4817 -0.0087 178.5075 179.998 -0.0275 0.0087 179.9833 -0.0018 179.7041 -178.5733 1.1326 0.0018 179.9965 -179.973 0.0217 0.0121 179.9474 -179.6938 0.2414 -0.0121 -179.9474 179.9932 0.0579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 275 288 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 48 48 48 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= 20100 NPrTT= 102990 LenC2= 16843 LenP2D= 51375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.24D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 64 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00360 0.00510 0.00551 0.00651 0.00967 0.01344 0.01425 0.01584 0.01890 0.01924 0.02038 0.02058 0.02149 0.02156 0.02156 0.02157 0.02159 0.02162 0.02185 0.02202 0.02221 0.02229 0.02239 0.02276 0.02284 0.02325 0.02385 0.02482 0.02718 0.02852 0.03294 0.03798 0.03939 0.04151 0.04436 0.04811 0.04859 0.04893 0.05516 0.05620 0.05706 0.06185 0.06806 0.07513 0.07764 0.07962 0.08082 0.08140 0.08170 0.08244 0.08315 0.08392 0.09004 0.09264 0.11959 0.12172 0.12660 0.14014 0.15057 0.15420 0.15581 0.15903 0.15958 0.15985 0.15997 0.16000 0.16002 0.16021 0.16121 0.17445 0.18392 0.20018 0.21050 0.21611 0.21896 0.22015 0.22343 0.22943 0.23525 0.23790 0.23902 0.24062 0.25118 0.25623 0.26744 0.27763 0.28059 0.28299 0.29273 0.29376 0.29989 0.30676 0.33197 0.33922 0.33966 0.33982 0.34013 0.34032 0.34041 0.34097 0.34112 0.34142 0.34162 0.34228 0.34509 0.35139 0.35179 0.35226 0.35259 0.35265 0.35274 0.35280 0.35306 0.35877 0.37081 0.37867 0.40133 0.41047 0.42452 0.42954 0.43227 0.43753 0.45122 0.45657 0.46155 0.46421 0.46807 0.47168 0.47465 0.48092 0.48521 0.49899 0.50891 0.55815 0.58307 0.81299 0.90201 RFO step: Lambda=-5.95495034D-07. 1 2 3 0.00244812 0.00000389 0.00000000 0.00000162 0.00000014 0.00000014 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2.70318 2.83960 2.38121 2.67214 2.68565 2.80750 2.57742 1.92947 2.25261 2.93500 2.92544 2.09157 2.92106 2.08781 2.09592 2.93010 2.09242 2.09303 2.92502 2.09093 2.09573 2.92529 2.09923 2.09105 2.09155 2.09751 2.87892 2.78568 2.09407 2.67315 2.67851 2.66960 2.06983 2.66862 2.06963 2.66980 2.66591 2.06909 2.06724 2.67266 2.66723 2.66966 2.06820 2.66804 2.06740 2.67297 2.07043 2.67379 2.07006 2.06922 1.98665 2.12053 2.13268 2.09384 2.05627 1.94893 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0.000165 0.000031 0.009612 0.002448 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.298003e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 15 15 16 16 17 19 19 20 21 21 22 22 23 23 24 24 25 25 26 12 13 12 17 21 6 12 38 18 7 8 27 9 28 29 10 30 31 11 32 33 11 34 35 36 37 14 18 39 15 16 17 40 19 41 20 20 42 43 22 23 24 44 25 45 26 46 26 47 48 1.4305 1.5027 1.2601 1.414 1.4212 1.4857 1.3639 1.021 1.192 1.5531 1.5481 1.1068 1.5458 1.1048 1.1091 1.5505 1.1073 1.1076 1.5479 1.1065 1.109 1.548 1.1109 1.1065 1.1068 1.11 1.5235 1.4741 1.1081 1.4146 1.4174 1.4127 1.0953 1.4122 1.0952 1.4128 1.4107 1.0949 1.0939 1.4143 1.4114 1.4127 1.0944 1.4119 1.094 1.4145 1.0956 1.4149 1.0954 1.095 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 12 17 6 6 12 4 4 4 7 7 8 6 6 6 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 11 11 34 9 9 9 10 10 36 1 1 2 1 1 1 14 14 18 13 13 15 14 14 17 14 14 19 3 3 15 16 16 20 17 17 19 3 3 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 21 12 38 38 7 8 27 8 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 11 34 35 34 35 35 10 36 37 36 37 37 2 4 4 14 18 39 18 39 39 15 16 16 17 40 40 19 41 41 15 20 20 20 42 42 19 43 43 22 23 23 24 44 44 25 45 45 26 46 46 26 47 47 25 48 48 113.8269 121.4974 122.1937 119.9682 117.8155 111.6657 109.0743 106.7884 111.0342 108.5332 109.6399 112.1039 109.1552 107.595 111.279 109.4965 107.0157 112.7397 107.4555 109.9247 108.7492 110.9191 106.8095 111.338 109.8016 109.3981 110.218 109.4165 106.5473 111.2401 110.4972 109.3853 109.0808 110.4866 106.0221 111.2439 110.3427 109.2192 110.0914 109.0141 106.8139 123.6154 109.1809 127.2029 110.8269 105.5344 106.7999 114.1032 109.6018 109.6697 121.2208 118.3382 120.4304 119.0932 120.5916 120.307 119.6013 119.588 120.8058 123.156 115.6322 121.0433 120.5408 119.8957 119.5636 119.2837 118.9206 121.7944 122.8207 115.7552 121.2328 118.8628 120.5636 120.5702 119.2097 119.0584 121.7318 120.6803 119.2547 120.0635 120.4276 119.4569 120.1152 119.5836 120.1855 120.2307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 5 18 13 2 -1 179.6094 -DE/DX|=|0.0001 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 13 13 12 12 12 21 21 17 17 12 12 12 38 38 38 6 6 38 38 4 4 4 8 8 8 27 27 27 4 4 4 7 7 7 27 27 27 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 1 1 18 18 39 39 13 13 16 16 13 13 15 15 14 14 40 40 14 14 41 41 3 3 15 15 16 16 42 42 3 3 23 23 3 3 22 22 21 21 44 44 21 21 45 45 22 22 46 46 23 23 47 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 12 12 13 13 13 17 17 21 21 6 6 6 6 6 6 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 2 4 14 18 39 15 20 22 23 7 8 27 7 8 27 1 2 1 2 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 11 34 35 11 34 35 11 34 35 10 36 37 10 36 37 10 36 37 9 36 37 9 36 37 9 36 37 15 16 15 16 15 16 17 40 17 40 19 41 19 41 3 20 3 20 20 42 20 42 19 43 19 43 17 43 17 43 24 44 24 44 25 45 25 45 26 46 26 46 26 47 26 47 25 48 25 48 24 48 24 -0.4135 179.9008 97.6484 -138.3486 -21.6781 -34.9325 149.7483 -36.4542 148.5207 72.509 -164.3973 -45.9867 -105.724 17.3697 135.7803 -179.9656 0.3629 -1.6964 178.6322 68.6967 -55.0646 -170.8591 -53.2753 -177.0365 67.1689 -173.8536 62.3852 -53.4094 -70.7071 169.4825 53.6061 52.7626 -67.0478 177.0758 172.6842 52.8738 -63.0026 55.2081 177.5518 -65.8517 177.7723 -59.884 56.7126 -64.1262 58.2175 174.814 -53.9112 67.403 -176.2433 65.1497 -173.5361 -57.1824 -177.6762 -56.362 59.9916 -55.7871 -178.2814 64.5914 -177.8903 59.6154 -57.5118 65.2618 -57.2325 -174.3596 54.8709 177.5101 -65.6286 -67.2676 55.3716 172.2329 176.5641 -60.7967 56.0646 87.9011 -90.9164 -31.0521 150.1303 -154.471 26.7115 -178.1529 2.8877 0.6401 -178.3193 178.922 -0.2759 0.0947 -179.1031 -176.0786 -1.0048 2.8838 177.9576 -0.486 179.538 178.7019 -1.2741 176.0492 -3.5339 0.6227 -178.9604 0.1322 179.7029 -179.8917 -0.321 -175.4028 3.9314 -0.6437 178.6905 175.5103 -4.362 0.3995 -179.4728 0.3799 179.9278 -178.9542 0.5936 0.114 179.889 179.9828 -0.2422 0.1188 179.9697 -179.4254 0.4255 -0.3697 179.7795 179.8568 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.2362999999998 AuxInfo=1/0/N:11,26,9,10,24,25,19,16,7,8,22,23,20,15,18,14,6,21,17,13,12,5,4,2,3,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,16.3,18.3,19.3,21.3,22.1,24.1/rA:48OO1ONN1CCCCCCC3CC3C3C3C3C2C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s1s2s4;s1;s13;s14;s14;s3s15;s5s13;s16;s17s19;s3;s21;s21;s22;s23;s24s25;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s15;s16;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.296636 0.000000 4.959156 7.187068 0.000000 2.244661 2.319940 6.610192 0.000000 3.400063 3.332479 6.233567 4.807783 0.000000 3.630054 2.905544 8.009769 1.445994 5.730802 0.000000 4.396935 3.535750 8.498365 2.455975 5.763045 1.532466 0.000000 4.625866 4.279049 8.550745 2.456302 7.154418 1.532489 2.529668 0.000000 4.916185 4.683791 8.226191 3.094260 6.433575 2.545278 1.528788 2.953912 0.000000 5.121482 5.266451 8.280103 3.094385 7.702721 2.545187 2.953881 1.528679 2.525421 0.000000 5.696162 5.634000 8.771579 3.680649 7.728846 2.968785 2.527075 2.527047 1.525518 1.525585 0.000000 1.366512 1.226616 6.267807 1.379002 3.628843 2.491283 3.296279 3.710648 4.136426 4.472961 4.967248 0.000000 1.432073 2.701624 4.886785 3.566929 2.630144 4.849527 5.528596 5.950714 6.157463 6.538349 7.059828 2.371722 0.000000 2.399492 4.188018 3.643669 4.633185 3.489314 6.028612 6.725873 6.955663 7.123065 7.339934 7.929299 3.664399 1.510960 0.000000 2.766126 4.906249 2.386851 4.763433 4.160174 6.201587 6.786713 6.990697 6.880926 7.081741 7.611371 4.115223 2.500022 1.385157 0.000000 3.615885 5.106746 4.150853 5.828604 4.200213 7.184806 7.966350 8.088038 8.456891 8.571283 9.240875 4.775535 2.499718 1.385091 2.416088 0.000000 4.125262 6.282404 1.361045 6.058674 5.301076 7.499758 8.096254 8.172585 8.070405 8.146732 8.712736 5.484769 3.781653 2.398853 1.394793 2.789808 0.000000 2.379140 2.780193 5.525032 4.102500 1.160397 5.199360 5.508991 6.521653 6.177138 7.093499 7.326047 2.853164 1.469750 2.469866 3.273219 3.302129 4.504786 0.000000 4.737256 6.440300 3.658454 6.927535 5.332653 8.331224 9.107902 9.129003 9.450093 9.470260 10.167272 5.996193 3.781542 2.398877 2.789787 1.394921 2.416031 4.525933 0.000000 4.940882 6.940564 2.386537 7.025433 5.802363 8.468764 9.164914 9.166444 9.279488 9.280870 9.931277 6.292197 4.280865 2.769904 2.415909 2.416040 1.394835 5.017832 1.394915 0.000000 4.862814 7.127684 1.384852 6.113475 6.715175 7.437815 7.938931 7.777424 7.502432 7.331520 7.860272 6.061250 5.183735 4.190705 2.858306 4.948857 2.349956 5.944014 4.673633 3.515361 0.000000 4.658571 6.920084 2.386759 5.735527 7.104236 7.027910 7.757404 7.172068 7.405771 6.791178 7.562592 5.800087 5.141471 4.248875 3.144114 4.958891 2.845168 6.176292 4.774879 3.814514 1.383078 0.000000 5.510454 7.654300 2.386819 6.434159 7.174900 7.638684 7.913556 7.933960 7.235087 7.257300 7.571187 6.561511 5.992597 5.189834 3.814890 6.095114 3.494657 6.548726 5.899902 4.726454 1.383148 2.415890 0.000000 5.148451 7.265599 3.658602 5.682233 7.906278 6.800705 7.528116 6.669141 7.009744 6.079558 6.905320 6.069050 5.933322 5.303496 4.258343 6.136959 4.189104 6.981713 6.089061 5.197905 2.395443 1.394918 2.789657 0.000000 5.930388 7.968049 3.658660 6.386708 7.969842 7.430188 7.688935 7.482429 6.829180 6.596171 6.914741 6.800435 6.684380 6.083473 4.775097 7.086763 4.654715 7.313254 7.006152 5.899762 2.395511 2.789705 1.394918 2.415890 0.000000 5.765355 7.783864 4.151004 6.019406 8.308602 7.011121 7.492795 6.837358 6.710530 5.971094 6.556845 6.567689 6.657835 6.132269 4.958998 7.104785 4.933036 7.510813 7.086632 6.094851 2.766152 2.416053 2.416126 1.394791 1.394965 0.000000 3.895611 2.572618 8.613927 2.055737 5.720515 1.097223 2.143093 2.145162 3.468764 3.469936 3.918509 2.597823 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AuxInfo=1/0/N:11,26,9,10,24,25,19,16,7,8,22,23,20,15,18,14,6,21,17,13,12,5,4,2,3,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,16.3,18.3,19.3,21.3,22.1,24.1/rA:48OO1ONN1CCCCCCC3CC3C3C3C3C2C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s1s2s4;s1;s13;s14;s14;s3s15;s5s13;s16;s17s19;s3;s21;s21;s22;s23;s24s25;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s15;s16;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.372722 0.000000 5.690246 7.130092 0.000000 2.277825 2.350825 7.499429 0.000000 3.396331 5.078804 5.720335 5.468814 0.000000 3.700823 2.928354 8.773361 1.485668 6.849277 0.000000 4.418093 3.317949 9.874155 2.514598 7.122647 1.553133 0.000000 4.699690 4.397012 9.411624 2.471226 7.831704 1.548076 2.556314 0.000000 4.850427 4.379477 10.457029 3.117789 7.124140 2.570672 1.545760 2.983695 0.000000 5.128054 5.258869 10.041765 3.101938 7.851624 2.580004 2.992324 1.550544 2.555099 0.000000 5.672308 5.478385 11.016770 3.709018 8.103269 3.006016 2.554686 2.557260 1.547855 1.547997 0.000000 1.430459 1.260084 6.738472 1.363910 4.598608 2.495322 3.189753 3.756938 3.951030 4.439151 4.862714 0.000000 1.502653 2.754377 5.045584 3.642612 2.666086 4.945025 5.500888 6.094843 6.025637 6.591122 7.020060 2.457816 0.000000 2.491333 3.507697 3.756090 4.447078 3.573038 5.690393 6.506838 6.734588 7.204878 7.430443 8.071302 3.333410 1.523456 0.000000 3.331793 4.823796 2.486013 5.349497 3.686140 6.684636 7.613657 7.532069 8.174812 8.119141 8.900853 4.431590 2.560470 1.414572 0.000000 3.322758 3.406649 4.229504 4.780070 4.851928 5.759471 6.604654 6.876579 7.564219 7.820459 8.454977 3.636581 2.525855 1.417406 2.457866 0.000000 4.554243 5.777970 1.414037 6.353586 5.023449 7.587174 8.641614 8.354659 9.321167 9.075739 9.972355 5.490311 3.846394 2.437221 1.412693 2.819433 0.000000 2.370117 3.989074 5.259252 4.549329 1.192028 5.924987 6.311508 6.980986 6.522722 7.191420 7.521217 3.554425 1.474116 2.515588 2.942287 3.756147 4.332462 0.000000 4.556145 4.679295 3.692967 5.897781 5.924057 6.805290 7.784556 7.787434 8.803906 8.824065 9.590362 4.886566 3.827895 2.445553 2.831447 1.412175 2.436383 4.917819 0.000000 5.068852 5.732247 2.392472 6.605088 6.004658 7.654367 8.730735 8.484149 9.615784 9.411262 10.299324 5.693663 4.352124 2.829261 2.459708 2.451350 1.412798 5.158988 1.410740 0.000000 5.857386 7.650003 1.421184 7.628107 5.684494 8.968521 10.090625 9.442574 10.488348 9.887203 10.919543 7.042085 5.437912 4.407995 3.016185 5.176377 2.473690 5.408823 4.869599 3.663036 0.000000 5.308712 7.259212 2.489763 6.831134 5.619374 8.150681 9.337982 8.446698 9.641953 8.802373 9.918180 6.470061 5.257034 4.434505 3.191184 5.303050 3.020876 5.289023 5.195877 4.189115 1.414310 0.000000 7.053582 8.917387 2.398995 8.909048 6.328022 10.285484 11.358937 10.748782 11.673835 11.101775 12.109066 8.308705 6.542070 5.592296 4.178763 6.400037 3.657190 6.279746 6.057932 4.790788 1.411440 2.462230 0.000000 6.129711 8.251008 3.757666 7.515312 6.202083 8.832954 10.000539 8.951656 10.116997 9.102053 10.249244 7.330070 6.244485 5.642304 4.434745 6.618052 4.410363 6.069752 6.593885 5.600552 2.434135 1.412723 2.828303 0.000000 7.683797 9.734553 3.699941 9.434165 6.851409 10.823476 11.899764 11.137859 12.059527 11.328985 12.370682 8.986617 7.355175 6.587681 5.188816 7.521461 4.866879 6.948591 7.288664 6.061196 2.435258 2.833889 1.411863 2.445163 0.000000 7.280710 9.440753 4.234261 8.810821 6.794989 10.166113 11.277449 10.316759 11.337272 10.402441 11.502412 8.554576 7.228665 6.614083 5.299334 7.621020 5.176048 6.857296 7.524184 6.405697 2.817261 2.456775 2.453314 1.414476 1.414909 0.000000 4.000336 2.735910 8.656265 2.093357 7.261902 1.106812 2.174869 2.184804 3.510554 3.526510 3.979123 2.677047 5.056561 5.583733 6.655399 5.381701 7.413052 6.231204 6.317537 7.278118 9.004877 8.279734 10.366625 9.093551 11.016782 10.444365 0.000000 4.145883 2.697525 9.610383 2.723464 6.618090 2.181502 1.104822 3.506607 2.202170 3.997076 3.522011 2.895738 4.980140 6.051430 7.261929 6.100038 8.322399 5.794490 7.347219 8.372955 9.930807 9.315310 11.176906 10.072838 11.807018 11.303067 2.513271 0.000000 5.426831 4.062572 10.737364 3.441645 8.195106 2.164206 1.109111 2.827263 2.182629 3.394147 2.828830 4.119145 6.467639 7.384097 8.528752 7.327376 9.480378 7.355050 8.435316 9.452064 11.007238 10.250726 12.306997 10.935847 12.872821 12.242197 2.432043 1.779867 0.000000 5.663581 5.008559 10.297633 3.405911 8.836131 2.156599 2.822267 1.107260 3.387200 2.175751 2.827888 4.584288 6.994102 7.590311 8.451724 7.579870 9.209146 7.953445 8.436722 9.215738 10.394425 9.416196 11.725373 9.950664 12.146204 11.331128 2.438381 3.820181 2.641001 0.000000 4.656462 4.641824 8.800870 2.670927 7.873101 2.189043 3.516529 1.107582 3.991785 2.203925 3.524094 3.897914 6.055520 6.475882 7.130555 6.606215 7.823648 6.990310 7.367914 7.945928 8.794897 7.748937 10.112504 8.238814 10.479924 9.629325 2.542455 4.345122 3.832370 1.778223 0.000000 5.667775 5.011675 11.340376 4.111650 7.635685 3.524617 2.184595 3.989715 1.106472 3.515626 2.191779 4.765875 6.704310 7.966459 8.992355 8.304496 10.178359 7.113289 9.588807 10.459236 11.401214 10.605177 12.558944 11.083620 12.956372 12.267424 4.337492 2.541200 2.505575 4.215864 5.039895 0.000000 4.163869 4.148441 9.783395 2.836479 6.145993 2.859354 2.181285 3.395044 1.109015 2.837305 2.183363 3.536698 5.321409 6.591164 7.478801 7.130193 8.700113 5.638482 8.412798 9.128425 9.745063 8.916739 10.870703 9.345829 11.216563 10.509451 3.869465 2.516236 3.095736 4.068520 4.226682 1.775715 0.000000 4.529648 5.141326 9.344370 2.855108 7.032652 2.901819 3.433879 2.201017 2.850199 1.110866 2.180506 4.132854 6.012180 6.880227 7.444315 7.448515 8.454168 6.458196 8.469570 8.935220 9.087034 7.977724 10.245548 8.197223 10.406045 9.457812 3.918468 4.265341 4.101180 3.101484 2.532306 3.853262 2.683096 0.000000 6.071704 6.285001 10.681047 4.087823 8.776542 3.526123 3.989313 2.183479 3.517357 1.106537 2.195386 5.446726 7.558630 8.311040 8.906454 8.694747 9.791316 8.144094 9.613782 10.132244 10.447491 9.280057 11.644817 9.470554 11.784509 10.769659 4.345513 5.037899 4.208040 2.484437 2.535942 4.360510 3.852059 1.771156 0.000000 6.233561 6.307668 11.547329 4.490598 8.323955 4.015321 3.516017 3.517167 2.193622 2.190530 1.106801 5.607715 7.572590 8.699676 9.443310 9.216539 10.571477 7.885058 10.380977 11.013954 11.338717 10.297931 12.457675 10.499848 12.614391 11.691786 5.035985 4.368740 3.838376 3.836667 4.367573 2.534612 2.508374 2.488507 2.542626 0.000000 6.528634 6.020894 11.839925 4.426834 9.092058 3.404558 2.829413 2.836510 2.181505 2.178964 1.109957 5.566028 7.848883 8.846161 9.740553 9.092680 10.755779 8.454825 10.188662 10.974069 11.804952 10.807194 13.033075 11.178020 13.330635 12.462916 4.180918 3.842797 2.651172 2.656111 3.848534 2.505475 3.095395 3.090632 2.497381 1.779813 0.000000 2.353591 3.225946 7.342995 1.021032 5.326178 2.182927 3.187172 2.590510 3.370522 2.835530 3.675646 2.049976 3.850559 4.636092 5.302511 5.194381 6.331149 4.530721 6.253306 6.763469 7.283356 6.354771 8.518730 6.880633 8.907845 8.173007 2.934219 3.542076 4.128701 3.668892 2.601411 4.420455 2.905288 2.264033 3.726452 4.280578 4.535285 0.000000 2.109140 2.246094 5.859658 3.786321 3.208112 4.873004 5.201180 6.207359 5.860125 6.785946 7.024560 2.453892 1.108133 2.163698 3.426501 2.629480 4.578920 2.121473 4.024923 4.827792 6.403326 6.307589 7.494335 7.337492 8.375935 8.310182 4.881700 4.496263 6.097320 7.000753 6.315441 6.413314 5.255919 6.345896 7.816111 7.637313 7.767364 4.240244 0.000000 3.433162 5.313187 2.749639 5.547185 3.087966 6.975122 7.844663 7.739470 8.204185 8.124393 8.887626 4.739343 2.785574 2.185800 1.095305 3.452795 2.181069 2.635999 3.926472 3.450320 2.782209 2.838058 3.777437 3.854731 4.589791 4.626189 7.111660 7.535376 8.830607 8.732195 7.361950 9.010197 7.400162 7.333219 8.889543 9.311161 9.806243 5.331355 3.786200 0.000000 3.381475 2.708477 5.324633 4.486765 5.207251 5.268336 5.968030 6.521895 7.050362 7.541070 8.035723 3.286645 2.709322 2.177490 3.445487 1.095198 3.914454 4.065527 2.185825 3.447052 6.250651 6.299358 7.479383 7.575839 8.577187 8.625025 4.791191 5.372834 6.609032 7.127809 6.388399 7.715252 6.724314 7.295671 8.463095 8.856967 8.589749 5.094261 2.388967 4.352399 0.000000 5.369035 5.069828 4.561535 6.444606 6.906953 7.163922 8.123908 8.158251 9.275053 9.321457 10.065425 5.464725 4.700609 3.438701 3.926344 2.175870 3.428230 5.873000 1.094915 2.171000 5.801509 6.149093 6.958175 7.550224 8.218365 8.482381 6.526381 7.670067 8.656389 8.688588 7.747008 10.030910 8.993945 9.079635 10.095144 10.925402 10.567926 6.907986 4.715288 5.021302 2.518891 0.000000 6.127083 6.727707 2.574072 7.567317 7.014492 8.557087 9.687876 9.315382 10.612017 10.291596 11.241706 6.712478 5.445912 3.922860 3.439469 3.452664 2.165063 6.218330 2.193872 1.093934 3.895132 4.563689 4.871282 5.934116 6.171854 6.627884 8.120595 9.358261 10.363307 10.002970 8.707102 11.473845 10.156500 9.837789 10.959089 11.974145 11.886023 7.712666 5.903404 4.337649 4.366464 2.527428 0.000000 4.547925 6.392653 2.753641 5.893346 5.488815 7.159992 8.405599 7.442878 8.787243 7.892092 9.041895 5.590786 4.672740 3.855447 2.839960 4.633520 2.792768 4.958256 4.603485 3.795281 2.184548 1.094442 3.453002 2.183188 3.928217 3.449928 7.248783 8.421771 9.280298 8.386179 6.722308 9.778558 8.132892 7.131333 8.377466 9.490862 9.887598 5.454824 5.699784 2.720323 5.562755 5.530931 4.288145 0.000000 7.646769 9.370934 2.582104 9.599863 6.693328 10.972305 12.003282 11.537188 12.381029 11.950365 12.908049 8.881682 6.948699 5.921906 4.548975 6.618157 3.886392 6.672764 6.165206 4.868440 2.165418 3.442629 1.094023 3.922029 2.194311 3.454776 10.993672 11.739668 12.944504 12.497287 10.929865 13.231952 11.577715 11.116585 12.541969 13.286344 13.823193 9.290439 7.811893 4.264169 7.698175 6.997846 4.826070 4.341723 0.000000 6.095506 8.241926 4.651640 7.204075 6.495930 8.458059 9.646722 8.407577 9.670548 8.454937 9.656124 7.217334 6.467077 6.028322 4.981139 7.011911 5.106871 6.337378 7.096447 6.235564 3.425965 2.170019 3.923906 1.095623 3.439783 2.180330 8.795247 9.831886 10.560547 9.400695 7.669402 10.660705 8.928660 7.540576 8.728767 9.856541 10.575547 6.470251 7.565687 4.403709 7.888115 8.035704 6.626263 2.504828 5.017576 0.000000 8.676227 10.738685 4.568178 10.473072 7.562377 11.877190 12.921091 12.196355 13.040113 12.342856 13.360586 10.005070 8.284061 7.540606 6.138863 8.476395 5.796353 7.774147 8.215568 6.959070 3.426923 3.929310 2.171279 3.439896 1.095428 2.181114 12.086898 12.808700 13.909182 13.214009 11.549734 13.914577 12.167267 11.396576 12.791099 13.564271 14.338480 9.936520 9.283841 5.513089 9.536527 9.126745 7.002288 5.023619 2.526065 4.348312 0.000000 8.033357 10.260528 5.328875 9.457418 7.470640 10.793975 11.886237 10.835334 11.831093 10.794619 11.900695 9.306209 8.082612 7.580507 6.303483 8.631904 6.253459 7.627799 8.583630 7.486574 3.912244 3.447601 3.445250 2.181111 2.181985 1.094986 11.145555 11.971984 12.855938 11.855754 10.146943 12.755075 10.986635 9.816995 11.085735 12.003998 12.875201 8.740638 9.177125 5.566030 9.611746 9.545395 7.706775 4.353542 4.363434 2.513910 2.515836 0.000000 0.3192928 0.0873793 0.0792980 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= 291 291 291 291 291 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 20100 NPrTT= 102990 LenC2= 15882 LenP2D= 48139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 7.23D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 281 282 282 282 282 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1146.57469643592 -1146.54405356714 0.030642868782 -1146.89868377089 -0.354630203753 -1146.88765559265 0.011028178243 -1147.04595358806 -0.158297995406 -1147.07261284560 -0.026659257539 -1147.07617530178 -0.003562456187 -1147.07649005528 -0.000314753499 -1147.07658221778 -0.000092162498 -1147.07672051746 -0.000138299675 -1147.07672866746 -0.000008150009 -1147.07672555058 0.000003116881 -1147.07673009160 -0.000004541018 -1147.07673020228 -0.000000110681 -1147.07673020860 -0.000000006318 -1147.07673020927 -0.000000000671 -1147.07673020937 -0.000000000095 -1147.07673020938 -0.000000000012 -1147.07673021 18 1.143125520412e+03 -7.133148009147e+03 2.612737211396e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 402653184 MDV= 402463003 LenX= 402463003 LenY= 402370146 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. -2.13665300e-01 1.91237259e+00 -1.44039801e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021885822 0.031062037 0.000034626 -0.015399373 -0.043812994 -0.000268276 0.029101215 0.014258425 0.022007183 0.022320538 0.000827061 -0.002149130 -0.010641314 -0.034411350 0.060925086 -0.012664673 -0.010473602 -0.002150962 -0.004490051 -0.000046222 0.007219228 0.001234611 0.002668753 -0.003243409 -0.000466223 -0.000042771 0.002713605 -0.002438269 0.002944011 -0.002415354 -0.000244005 0.004803447 0.002702592 -0.030960728 0.037487183 -0.003747687 0.008638420 -0.014246061 -0.004844940 -0.019673748 -0.000514371 0.001800327 -0.005200425 0.005844252 0.009792381 0.007113883 -0.014436454 -0.009318695 -0.006236329 -0.019970778 -0.010385545 0.011284595 0.025637837 -0.051599988 0.005851204 -0.005201652 -0.000673769 0.017384391 0.002560281 -0.000849219 0.000188209 -0.004107771 0.001353783 -0.005132250 0.003202521 -0.024219979 0.001815722 0.006867349 0.019549313 -0.002542741 0.001120583 -0.008907866 -0.001962747 0.007383617 0.006022513 -0.010317587 0.011737829 -0.002554306 -0.000040927 -0.006073392 -0.001774119 0.002441452 -0.006335697 0.000569254 -0.007124642 -0.002055625 -0.001555511 -0.006014867 -0.002436045 -0.000014538 0.002751550 -0.002808460 -0.006241233 -0.001858138 -0.000280419 0.006777582 0.007750469 0.001127025 0.002115363 0.008888637 0.003141268 0.000689905 -0.000851480 0.005243465 -0.004931925 -0.000001812 0.007058614 0.003148914 -0.007984627 -0.000582721 -0.000965609 0.003837696 0.003763227 -0.000510144 -0.001407525 -0.009776151 -0.000253618 -0.003852694 0.003411395 -0.000310724 -0.003188190 -0.005533245 -0.002468486 0.004531371 -0.002815506 -0.002407484 0.004314481 0.004498886 0.000769144 0.002894612 -0.006281996 -0.001271865 0.003233110 -0.003574493 0.004469544 -0.001367777 0.000516953 -0.006157019 -0.001397277 0.003670786 0.004893180 -0.004001569 0.004980972 -0.001362124 0.060925086 0.012255117 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1147.10658232703 -1147.10692913431 -0.000346807289 -1147.10692386428 0.000005270031 -1147.10693244837 -0.000008584087 -1147.10709509305 -0.000162644680 -1147.10709783558 -0.000002742528 -1147.10709517889 0.000002656687 -1147.10710038703 -0.000005208135 -1147.10710080019 -0.000000413164 -1147.10710080493 -0.000000004737 -1147.10710080517 -0.000000000241 -1147.10710080520 -0.000000000032 -1147.10710080519 0.000000000006 -1147.10710081 13 1.141325826441e+03 -6.950314527711e+03 2.522625198504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 402653184 MDV= 402463003 LenX= 402463003 LenY= 402370146 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.51098 0.22638 0.51282 0.22383 0.51138 0.23082 0.51558 0.25702 0.51547 0.25382 0.51538 0.25406 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 O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.303400 -0.296485 -0.311862 -0.401119 0.002638 -0.049575 -0.427291 -0.465760 -0.393339 -0.410619 -0.378043 0.303531 -0.191288 0.537326 -0.529567 -0.437096 0.349231 -0.194412 -0.198409 -0.393117 0.350232 -0.354248 -0.383896 -0.205882 -0.192673 -0.248833 0.251456 0.247309 0.196536 0.209542 0.219768 0.207104 0.206168 0.188083 0.211848 0.206161 0.194029 0.330004 0.288737 0.286839 0.273886 0.234033 0.262638 0.263341 0.257803 0.227402 0.230709 0.230561 0.00000 -1.25197307e+00 6.33018044e-01 -1.47717563e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1822 1.6090 -3.7546 5.1781 -131.6418 -144.5640 -165.2462 -1.9290 3.6322 3.6832 15.5089 2.5867 -18.0956 -1.9290 3.6322 3.6832 -85.4912 -72.5543 -116.7628 37.9311 -22.8711 -12.4016 -17.8204 -66.5996 2.8821 33.4339 -12391.9353 -3836.6041 -1836.0312 -1375.7472 -16.1311 -1460.9992 -48.5941 -373.4687 -177.1600 -2752.3343 -2385.3649 -935.2003 135.9501 -0.9528 -562.6402 0 -1147.1071008 3.905E-9 5.904E-5 11.5304698,1.9231508,-13.4536206,-1.4342004,2.7004603,2.7383955 C01 [X(C21H22N2O3)] -1.2519731 0.633018 -1.4771756 @ -0.000044537 0.000084041 0.000050914 0.000016603 0.000074964 0.000085691 -0.000118374 -0.000045261 0.000068312 -0.000160881 -0.000100082 0.000117981 0.000040520 -0.000075192 -0.000050381 0.000150090 -0.000003177 -0.000004788 -0.000097936 0.000108238 -0.000014316 -0.000101007 0.000081808 -0.000088006 0.000099012 -0.000019691 -0.000006319 0.000088063 -0.000077752 -0.000033553 -0.000030087 -0.000014410 -0.000000722 0.000035308 -0.000022656 -0.000297280 0.000038494 0.000003589 0.000264013 0.000024017 0.000042989 -0.000064254 0.000083092 0.000003373 -0.000020228 -0.000097509 -0.000018431 -0.000012886 0.000133746 0.000083563 -0.000008914 -0.000107396 0.000015992 -0.000112994 0.000011524 0.000050497 -0.000009637 -0.000014608 -0.000069282 -0.000048278 -0.000018351 -0.000015981 -0.000065303 0.000012495 -0.000016241 0.000026190 0.000033173 0.000041932 0.000021473 0.000028482 0.000037304 0.000036851 -0.000011295 -0.000020507 0.000020709 -0.000028334 0.000017461 -0.000000476 -0.000025520 -0.000026602 0.000023407 0.000027461 -0.000027559 0.000037864 0.000019359 -0.000011116 0.000005312 0.000007035 0.000034902 0.000042234 0.000008700 -0.000001372 0.000032606 -0.000004509 -0.000043866 -0.000034189 -0.000023454 -0.000019431 -0.000017757 -0.000016776 0.000009556 0.000023309 -0.000019016 0.000012578 0.000018870 0.000011546 -0.000003710 0.000013785 0.000002337 -0.000008749 0.000043994 0.000061023 -0.000001496 -0.000024533 0.000052218 -0.000081329 -0.000033458 -0.000034131 -0.000015213 -0.000021868 0.000035532 -0.000028282 0.000003078 -0.000026176 0.000014147 -0.000016189 -0.000005756 0.000047883 -0.000004665 -0.000000287 0.000011811 0.000012062 -0.000015148 0.000001660 -0.000006399 -0.000007295 -0.000006977 0.000018256 -0.000006413 0.000003191 0.000011418 -0.000005034 -0.000007115 0.000019066 328.2362999999998 AuxInfo=1/0/N:11,26,9,10,24,25,19,16,7,8,22,23,20,15,18,14,6,21,17,13,12,5,4,2,3,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,16.3,18.3,19.3,21.3,22.1,24.1/rA:48OO1ONN1CCCCCCC3CC3C3C3C3C2C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s1s2s4;s1;s13;s14;s14;s3s15;s5s13;s16;s17s19;s3;s21;s21;s22;s23;s24s25;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s15;s16;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000176855 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H22N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.2362999999998 0 1 AuxInfo=1/0/N:11,26,9,10,24,25,19,16,7,8,22,23,20,15,18,14,6,21,17,13,12,5,4,2,3,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,16.3,18.3,19.3,21.3,22.1,24.1/rA:48OO1ONN1CCCCCCC3CC3C3C3C3C2C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s1s2s4;s1;s13;s14;s14;s3s15;s5s13;s16;s17s19;s3;s21;s21;s22;s23;s24s25;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s15;s16;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13973.inp" -scrdir="/scratch/" chk=000176855-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000176855 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000516 0.000120 0.070449 0.024962 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.190519e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2139.2563645821 304 712 304 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 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 0 328.2362999999998 AuxInfo=1/0/N:11,26,9,10,24,25,19,16,7,8,22,23,20,15,18,14,6,21,17,13,12,5,4,2,3,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,16.3,18.3,19.3,21.3,22.1,24.1/rA:48OO1ONN1CCCCCCC3CC3C3C3C3C2C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s1s2s4;s1;s13;s14;s14;s3s15;s5s13;s16;s17s19;s3;s21;s21;s22;s23;s24s25;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s15;s16;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.372722 0.000000 5.690246 7.130093 0.000000 2.277825 2.350825 7.499429 0.000000 3.396331 5.078804 5.720335 5.468813 0.000000 3.700824 2.928355 8.773361 1.485668 6.849277 0.000000 4.418094 3.317948 9.874156 2.514599 7.122646 1.553133 0.000000 4.699690 4.397012 9.411623 2.471226 7.831703 1.548076 2.556314 0.000000 4.850426 4.379476 10.457028 3.117789 7.124139 2.570671 1.545759 2.983694 0.000000 5.128055 5.258869 10.041766 3.101938 7.851623 2.580003 2.992324 1.550544 2.555098 0.000000 5.672308 5.478385 11.016770 3.709018 8.103269 3.006016 2.554687 2.557261 1.547855 1.547996 0.000000 1.430460 1.260084 6.738473 1.363910 4.598608 2.495322 3.189753 3.756937 3.951029 4.439151 4.862714 0.000000 1.502653 2.754378 5.045584 3.642612 2.666085 4.945026 5.500888 6.094843 6.025637 6.591123 7.020061 2.457816 0.000000 2.491333 3.507698 3.756090 4.447078 3.573039 5.690393 6.506838 6.734588 7.204877 7.430443 8.071302 3.333410 1.523456 0.000000 3.331793 4.823797 2.486013 5.349496 3.686139 6.684636 7.613657 7.532069 8.174812 8.119141 8.900854 4.431591 2.560469 1.414572 0.000000 3.322759 3.406650 4.229504 4.780070 4.851928 5.759471 6.604655 6.876578 7.564219 7.820459 8.454978 3.636582 2.525855 1.417406 2.457866 0.000000 4.554243 5.777971 1.414037 6.353586 5.023449 7.587174 8.641614 8.354659 9.321167 9.075739 9.972355 5.490311 3.846394 2.437221 1.412693 2.819432 0.000000 2.370117 3.989075 5.259253 4.549329 1.192027 5.924987 6.311508 6.980986 6.522722 7.191420 7.521217 3.554426 1.474116 2.515588 2.942287 3.756148 4.332462 0.000000 4.556145 4.679295 3.692967 5.897781 5.924057 6.805290 7.784556 7.787434 8.803906 8.824065 9.590363 4.886567 3.827895 2.445553 2.831447 1.412175 2.436382 4.917820 0.000000 5.068852 5.732248 2.392472 6.605087 6.004658 7.654368 8.730735 8.484149 9.615783 9.411262 10.299325 5.693663 4.352124 2.829261 2.459709 2.451350 1.412798 5.158989 1.410740 0.000000 5.857386 7.650004 1.421184 7.628107 5.684494 8.968522 10.090626 9.442574 10.488348 9.887204 10.919543 7.042086 5.437913 4.407995 3.016185 5.176377 2.473690 5.408823 4.869599 3.663036 0.000000 5.308711 7.259212 2.489763 6.831134 5.619374 8.150681 9.337982 8.446698 9.641952 8.802373 9.918180 6.470061 5.257034 4.434505 3.191183 5.303049 3.020876 5.289023 5.195877 4.189115 1.414310 0.000000 7.053582 8.917388 2.398995 8.909048 6.328022 10.285484 11.358937 10.748782 11.673835 11.101775 12.109067 8.308706 6.542070 5.592296 4.178763 6.400037 3.657190 6.279747 6.057932 4.790788 1.411439 2.462230 0.000000 6.129711 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0.000000 5.667775 5.011674 11.340375 4.111649 7.635684 3.524616 2.184594 3.989715 1.106471 3.515624 2.191779 4.765874 6.704310 7.966458 8.992354 8.304496 10.178358 7.113289 9.588806 10.459236 11.401214 10.605176 12.558944 11.083619 12.956372 12.267424 4.337492 2.541200 2.505575 4.215864 5.039895 0.000000 4.163869 4.148441 9.783395 2.836480 6.145992 2.859354 2.181285 3.395045 1.109014 2.837305 2.183363 3.536697 5.321409 6.591164 7.478801 7.130194 8.700114 5.638481 8.412798 9.128426 9.745064 8.916739 10.870703 9.345830 11.216563 10.509451 3.869465 2.516236 3.095736 4.068520 4.226682 1.775714 0.000000 4.529648 5.141326 9.344370 2.855108 7.032652 2.901819 3.433880 2.201017 2.850199 1.110866 2.180506 4.132854 6.012180 6.880226 7.444315 7.448515 8.454168 6.458195 8.469570 8.935219 9.087034 7.977724 10.245547 8.197223 10.406045 9.457812 3.918468 4.265341 4.101180 3.101485 2.532306 3.853261 2.683097 0.000000 6.071704 6.285001 10.681047 4.087823 8.776541 3.526123 3.989313 2.183479 3.517357 1.106537 2.195386 5.446726 7.558630 8.311039 8.906454 8.694747 9.791317 8.144094 9.613782 10.132244 10.447491 9.280057 11.644816 9.470554 11.784509 10.769660 4.345513 5.037899 4.208039 2.484438 2.535941 4.360509 3.852059 1.771156 0.000000 6.233560 6.307668 11.547329 4.490598 8.323954 4.015320 3.516018 3.517168 2.193622 2.190529 1.106801 5.607714 7.572590 8.699675 9.443309 9.216539 10.571477 7.885058 10.380977 11.013953 11.338717 10.297930 12.457675 10.499848 12.614391 11.691786 5.035985 4.368740 3.838376 3.836667 4.367572 2.534612 2.508374 2.488507 2.542625 0.000000 6.528635 6.020894 11.839926 4.426835 9.092058 3.404558 2.829413 2.836510 2.181505 2.178964 1.109957 5.566028 7.848884 8.846161 9.740553 9.092680 10.755780 8.454825 10.188663 10.974070 11.804952 10.807194 13.033076 11.178021 13.330636 12.462916 4.180918 3.842797 2.651172 2.656111 3.848534 2.505474 3.095395 3.090632 2.497381 1.779814 0.000000 2.353591 3.225946 7.342995 1.021032 5.326178 2.182928 3.187172 2.590510 3.370522 2.835530 3.675647 2.049976 3.850560 4.636092 5.302510 5.194381 6.331149 4.530721 6.253306 6.763469 7.283356 6.354770 8.518729 6.880633 8.907845 8.173007 2.934219 3.542076 4.128701 3.668892 2.601411 4.420455 2.905289 2.264033 3.726452 4.280578 4.535285 0.000000 2.109140 2.246094 5.859658 3.786320 3.208112 4.873004 5.201179 6.207358 5.860124 6.785945 7.024559 2.453892 1.108132 2.163698 3.426501 2.629480 4.578920 2.121473 4.024924 4.827792 6.403326 6.307588 7.494335 7.337492 8.375936 8.310182 4.881700 4.496262 6.097320 7.000753 6.315441 6.413313 5.255918 6.345895 7.816110 7.637312 7.767363 4.240244 0.000000 3.433162 5.313187 2.749639 5.547184 3.087967 6.975122 7.844663 7.739469 8.204184 8.124393 8.887626 4.739343 2.785573 2.185800 1.095305 3.452795 2.181069 2.635999 3.926472 3.450319 2.782210 2.838057 3.777437 3.854731 4.589791 4.626189 7.111659 7.535376 8.830607 8.732195 7.361950 9.010196 7.400162 7.333219 8.889543 9.311161 9.806243 5.331355 3.786200 0.000000 3.381475 2.708478 5.324633 4.486765 5.207251 5.268336 5.968030 6.521895 7.050362 7.541070 8.035724 3.286645 2.709322 2.177490 3.445488 1.095199 3.914454 4.065527 2.185826 3.447053 6.250652 6.299358 7.479384 7.575840 8.577187 8.625025 4.791190 5.372833 6.609032 7.127809 6.388400 7.715251 6.724314 7.295671 8.463094 8.856966 8.589750 5.094261 2.388967 4.352399 0.000000 5.369034 5.069829 4.561535 6.444605 6.906953 7.163922 8.123908 8.158250 9.275052 9.321457 10.065424 5.464725 4.700609 3.438700 3.926344 2.175869 3.428229 5.873000 1.094914 2.171000 5.801509 6.149092 6.958175 7.550224 8.218365 8.482381 6.526380 7.670066 8.656388 8.688588 7.747008 10.030909 8.993944 9.079634 10.095143 10.925402 10.567926 6.907986 4.715287 5.021302 2.518891 0.000000 6.127083 6.727707 2.574072 7.567317 7.014492 8.557088 9.687876 9.315381 10.612017 10.291597 11.241706 6.712478 5.445912 3.922860 3.439469 3.452664 2.165063 6.218331 2.193872 1.093934 3.895132 4.563688 4.871282 5.934116 6.171854 6.627883 8.120594 9.358261 10.363307 10.002970 8.707103 11.473844 10.156500 9.837789 10.959089 11.974144 11.886023 7.712665 5.903405 4.337649 4.366464 2.527428 0.000000 4.547924 6.392653 2.753641 5.893346 5.488815 7.159992 8.405599 7.442878 8.787242 7.892092 9.041895 5.590786 4.672740 3.855447 2.839959 4.633520 2.792769 4.958256 4.603485 3.795280 2.184549 1.094442 3.453003 2.183188 3.928217 3.449928 7.248782 8.421771 9.280298 8.386179 6.722308 9.778557 8.132892 7.131333 8.377465 9.490862 9.887598 5.454824 5.699783 2.720322 5.562755 5.530930 4.288145 0.000000 7.646769 9.370934 2.582104 9.599863 6.693329 10.972306 12.003282 11.537188 12.381029 11.950365 12.908049 8.881683 6.948699 5.921906 4.548975 6.618156 3.886392 6.672764 6.165205 4.868440 2.165417 3.442629 1.094023 3.922029 2.194311 3.454776 10.993672 11.739668 12.944504 12.497287 10.929865 13.231951 11.577715 11.116584 12.541969 13.286344 13.823193 9.290439 7.811894 4.264169 7.698176 6.997846 4.826069 4.341723 0.000000 6.095506 8.241927 4.651640 7.204075 6.495930 8.458060 9.646722 8.407577 9.670548 8.454938 9.656125 7.217334 6.467077 6.028322 4.981139 7.011911 5.106872 6.337379 7.096447 6.235564 3.425965 2.170019 3.923905 1.095623 3.439783 2.180330 8.795247 9.831886 10.560547 9.400696 7.669402 10.660705 8.928661 7.540576 8.728767 9.856541 10.575547 6.470251 7.565687 4.403708 7.888115 8.035703 6.626263 2.504829 5.017576 0.000000 8.676227 10.738685 4.568177 10.473071 7.562377 11.877190 12.921091 12.196354 13.040112 12.342856 13.360586 10.005070 8.284060 7.540606 6.138862 8.476395 5.796352 7.774147 8.215568 6.959069 3.426922 3.929310 2.171278 3.439895 1.095427 2.181113 12.086897 12.808699 13.909182 13.214009 11.549733 13.914576 12.167267 11.396576 12.791099 13.564270 14.338480 9.936519 9.283840 5.513089 9.536527 9.126744 7.002287 5.023619 2.526065 4.348312 0.000000 8.033357 10.260528 5.328876 9.457417 7.470640 10.793975 11.886237 10.835333 11.831092 10.794619 11.900695 9.306210 8.082612 7.580507 6.303483 8.631904 6.253460 7.627800 8.583630 7.486574 3.912244 3.447602 3.445250 2.181111 2.181985 1.094986 11.145554 11.971983 12.855937 11.855754 10.146943 12.755074 10.986635 9.816994 11.085735 12.003997 12.875201 8.740638 9.177125 5.566030 9.611746 9.545395 7.706775 4.353542 4.363435 2.513909 2.515836 0.000000 C21H22N2O3 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 0 328.2362999999998 AuxInfo=1/0/N:11,26,9,10,24,25,19,16,7,8,22,23,20,15,18,14,6,21,17,13,12,5,4,2,3,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,16.3,18.3,19.3,21.3,22.1,24.1/rA:48OO1ONN1CCCCCCC3CC3C3C3C3C2C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s1s2s4;s1;s13;s14;s14;s3s15;s5s13;s16;s17s19;s3;s21;s21;s22;s23;s24s25;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s15;s16;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3192928 0.0873793 0.0792980 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= 20100 NPrTT= 102990 LenC2= 15882 LenP2D= 48139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 7.23D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 281 281 281 281 282 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1146.64527434536 -1146.55226451831 0.093009827050 -1146.91460942086 -0.362344902549 -1146.82885584215 0.085753578707 -1147.04568271945 -0.216826877294 -1147.10161506294 -0.055932343495 -1147.10576760952 -0.004152546582 -1147.10676417440 -0.000996564879 -1147.10694073332 -0.000176558922 -1147.10694481956 -0.000004086236 -1147.10697895166 -0.000034132100 -1147.10698460682 -0.000005655165 -1147.10698231975 0.000002287071 -1147.10698537141 -0.000003051655 -1147.10698546894 -0.000000097531 -1147.10698547129 -0.000000002351 -1147.10698547144 -0.000000000145 -1147.10698547158 -0.000000000144 -1147.10698547146 0.000000000121 -1147.10698547 19 1.141326424350e+03 -6.950315189999e+03 2.522625415596e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300046 IEndB= 300046 NGot= 402653184 MDV= 402462499 LenX= 402462499 LenY= 402369642 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652396 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= 650000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 4.34D+02 7.84D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 1.64D+02 2.63D+00. 144 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 7.29D-01 7.57D-02. 144 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 3.57D-04 1.53D-03. 98 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 6.49D-08 2.30D-05. 10 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 8.67D-12 2.93D-07. 3 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 2.83D-15 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 687 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.939 19.903 252.011 14.102 24.325 190.640 474.223 47.415 477.349 40.096 72.486 344.429 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7774.300S 2017-09-15T08:54:14.000+02:00 -18.81289 -18.80767 -18.75823 -14.03894 -14.02640 -10.05351 -10.00859 -9.97928 -9.97309 -9.95719 -9.95162 -9.93781 -9.92121 -9.92094 -9.91841 -9.91537 -9.91533 -9.91418 -9.91395 -9.91103 -9.91009 -9.90927 -9.90622 -9.89867 -9.89673 -9.89591 -1.01518 -0.98863 -0.93723 -0.86749 -0.84587 -0.79897 -0.78069 -0.75880 -0.73300 -0.69992 -0.68617 -0.68383 -0.67987 -0.67254 -0.65895 -0.58702 -0.58052 -0.56662 -0.56285 -0.55400 -0.54905 -0.53347 -0.51525 -0.50143 -0.49875 -0.48617 -0.46136 -0.44335 -0.44275 -0.43441 -0.42594 -0.42141 -0.41552 -0.41051 -0.40437 -0.40035 -0.39723 -0.39206 -0.38396 -0.38334 -0.36119 -0.35659 -0.34947 -0.34549 -0.34431 -0.34228 -0.34045 -0.33517 -0.33121 -0.32679 -0.31980 -0.31380 -0.31068 -0.30709 -0.30146 -0.30035 -0.29274 -0.28652 -0.27751 -0.27249 -0.26327 -0.24363 -0.24059 -0.23475 -0.23230 -0.22773 -0.19928 -0.07059 -0.05365 -0.04323 -0.03459 -0.02746 -0.02168 -0.01179 0.04822 0.06067 0.07242 0.07696 0.08012 0.08751 0.08971 0.09698 0.09909 0.10252 0.10325 0.11083 0.11489 0.12040 0.12462 0.12896 0.13072 0.13585 0.14476 0.14780 0.14920 0.14960 0.15310 0.15558 0.16599 0.17227 0.17376 0.17514 0.18129 0.19111 0.19378 0.20020 0.20150 0.20464 0.20584 0.20973 0.21496 0.22185 0.22523 0.22610 0.23163 0.23779 0.24953 0.25453 0.26070 0.26677 0.26781 0.27604 0.28045 0.28260 0.28815 0.29181 0.29538 0.30364 0.30605 0.31575 0.31827 0.31939 0.32305 0.32913 0.33744 0.33991 0.34218 0.34507 0.35142 0.35820 0.35867 0.36181 0.36521 0.36877 0.37276 0.37457 0.38093 0.38622 0.39037 0.39449 0.39604 0.39994 0.40863 0.41437 0.41544 0.42474 0.42543 0.43168 0.43651 0.43709 0.44857 0.45943 0.46132 0.47293 0.47560 0.47855 0.48375 0.48829 0.49176 0.49845 0.51642 0.52209 0.52430 0.53334 0.57179 0.57798 0.59079 0.59754 0.60636 0.60775 0.61500 0.61664 0.62012 0.62714 0.63908 0.64315 0.64944 0.66264 0.66756 0.69118 0.70619 0.71289 0.71505 0.74999 0.76989 0.77247 0.78644 0.79666 0.80184 0.82082 0.82599 0.84299 0.86738 0.87710 0.89131 0.89351 0.90569 0.91482 0.92194 0.94319 0.94655 0.95140 0.95459 0.96636 0.98286 0.99434 0.99721 1.01707 1.03322 1.03557 1.03936 1.05429 1.06438 1.08990 1.09691 1.10039 1.10164 1.11480 1.14051 1.14601 1.15921 1.17025 1.17626 1.18878 1.19368 1.20445 1.24118 1.26628 1.28545 1.29016 1.30359 1.32027 1.32299 1.36535 1.39091 1.41521 1.47078 1.48006 1.49857 1.69734 1.74954 1.80675 22.27400 22.30212 22.37182 22.45800 22.50398 22.51352 22.53056 22.55074 22.56655 22.58353 22.59673 22.62225 22.62589 22.64556 22.64778 22.66058 22.66464 22.67191 22.69461 22.76151 22.76967 31.47776 31.49308 41.51570 41.54041 41.57304 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 O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.303355 -0.296502 -0.311823 -0.400802 0.002674 -0.050099 -0.427148 -0.465275 -0.393213 -0.410858 -0.378130 0.303389 -0.191328 0.537413 -0.529438 -0.437250 0.349177 -0.194440 -0.198405 -0.393177 0.350109 -0.354166 -0.383906 -0.205793 -0.192666 -0.248865 0.251580 0.247303 0.196508 0.209433 0.219680 0.207053 0.206128 0.188124 0.211887 0.206201 0.194049 0.329986 0.288708 0.286883 0.273900 0.234018 0.262658 0.263347 0.257782 0.227373 0.230703 0.230574 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C C C C C C C C C C C C C C C -0.303355 -0.296502 -0.311823 -0.070816 0.002674 0.201481 0.016663 -0.036162 0.019968 -0.010847 0.022120 0.303389 0.097380 0.537413 -0.242555 -0.163350 0.349177 -0.194440 0.035614 -0.130519 0.350109 -0.090819 -0.126124 0.021580 0.038037 -0.018291 0.00000 -1.08231777e+00 8.44026051e-01 -1.50541647e+00 2.96938654e+02 1.99031831e+01 2.52010592e+02 1.41023261e+01 2.43252216e+01 1.90640027e+02 -5.3426 -3.6189 0.0004 0.0005 0.0008 3.5125 9.3461 21.2631 25.5996 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.1419 21.2066 25.4569 29.8124 39.0667 53.8517 60.7983 69.6474 78.5748 96.9251 126.5343 167.3206 178.9848 194.0721 217.0319 222.5554 242.4128 260.8909 299.2563 304.9025 320.7689 362.2444 368.1470 379.8872 410.1581 414.7657 438.9679 451.8685 459.6044 481.2067 483.3280 542.1057 552.6860 562.3393 580.2163 610.7859 621.4703 631.7419 648.9391 684.2160 692.0806 697.6604 698.4115 733.6999 762.0483 777.9612 794.7476 809.7452 822.1760 830.1654 834.1931 857.2889 862.0083 881.5425 901.3100 914.7683 914.9990 920.2510 937.4187 957.8611 968.1150 984.4357 986.5020 986.9131 987.8545 995.7425 1006.0119 1014.4235 1020.1076 1047.1387 1054.9890 1078.4316 1088.8689 1089.2389 1116.1525 1142.0926 1149.4041 1158.0908 1167.9421 1173.1482 1178.6447 1189.1054 1196.6808 1233.3414 1246.7390 1259.3526 1273.9929 1279.2747 1281.8120 1303.5771 1308.4462 1326.6568 1328.8261 1332.8259 1338.8735 1352.1039 1358.1505 1367.0629 1382.2007 1391.5384 1440.2838 1445.4365 1457.2336 1463.2169 1465.5081 1470.9191 1471.5523 1475.1528 1478.8155 1487.9998 1594.6314 1595.7372 1606.6794 1613.9432 1672.6412 2204.5757 2958.5812 2967.1230 2978.2403 2982.2541 2984.2829 3006.5759 3012.2391 3031.2858 3033.8185 3042.1487 3047.4004 3059.0555 3131.4114 3140.6626 3141.1746 3149.4782 3156.5717 3158.5000 3165.1406 3174.8043 3175.1583 3560.9067 6.0497 4.7838 5.4124 3.9989 4.2463 4.5178 5.3101 5.8381 6.2241 8.9647 4.7387 5.1857 5.8603 3.2691 3.8442 4.1759 3.6861 5.7845 4.6635 3.5697 7.0525 2.3585 2.6087 5.2851 2.9251 4.1175 4.8050 3.5196 2.8037 3.2784 2.0873 5.4712 1.1905 7.5886 5.4719 6.0052 6.1771 4.5771 3.3085 5.9642 2.3882 7.9867 2.6206 3.7117 1.6904 1.5225 3.1237 1.6820 4.4926 1.9054 1.3205 2.6087 2.2844 2.9383 1.5446 1.6762 1.6788 1.5468 2.0327 3.9832 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