Gaussian 09 GINC-KIMIK2107 CBGUSER 000148722 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 292.24879999999985 0 1 AuxInfo=1/0/N:18,19,17,16,22,21,15,14,20,8,24,5,23,11,10,9,12,7,13,6,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:48NN2C3C3CC3C3CC3C3CC3C3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s1;s4s6;s5;s3;s4;s8;s9;s10s12;s6;s7;s9;s10;s11;s11;s12;s14;s15s21;s2s13;s2s20;s5;s5;s8;s8;s11;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25472.inp" -scrdir="/scratch/" chk=000148722.chk nprocshared=8 mem=21GB #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 000148722 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R51 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 23 24 3 5 6 23 24 4 9 7 10 8 25 26 7 14 15 11 27 28 12 16 13 17 18 19 29 13 20 23 21 30 22 31 32 33 34 35 36 37 38 39 40 41 42 43 24 44 22 45 46 47 48 1.3751 1.4501 1.3747 1.352 1.3489 1.3929 1.4004 1.4311 1.4106 1.5301 1.0853 1.0956 1.3948 1.3995 1.4107 1.5391 1.0989 1.0949 1.4056 1.499 1.4084 1.5009 1.5292 1.5306 1.0971 1.4089 1.3994 1.3962 1.3974 1.0845 1.3995 1.0834 1.094 1.0894 1.0823 1.0941 1.0913 1.0917 1.0939 1.096 1.0937 1.0958 1.095 1.0944 1.3863 1.081 1.3929 1.0869 1.0867 1.0832 1.0854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 3 3 5 23 1 1 4 3 3 7 1 1 1 8 8 25 1 1 7 4 4 6 5 5 5 11 11 27 3 3 12 4 4 13 8 8 8 18 18 19 9 9 13 10 10 12 6 6 21 7 7 22 9 9 9 32 32 33 10 10 10 35 35 36 11 11 11 38 38 39 11 11 11 41 41 42 12 12 24 14 14 22 15 15 21 2 2 13 2 2 20 1 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 5 6 6 24 4 9 9 7 10 10 8 25 26 25 26 26 7 14 14 6 15 15 11 27 28 27 28 28 12 16 16 13 17 17 18 19 29 19 29 29 13 20 20 12 23 23 21 30 30 22 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 24 44 44 22 45 45 21 46 46 13 47 47 20 48 48 125.6652 110.8364 123.4984 116.3201 107.2225 129.922 122.8555 107.4103 118.5544 134.0353 111.9223 109.9057 106.3791 115.6991 109.4702 102.6774 107.1784 130.0584 122.7632 107.3524 134.0849 118.5626 113.2806 108.9723 111.877 108.5149 109.4175 104.3444 118.298 121.2958 120.4062 119.7386 120.5543 119.7071 112.3948 109.8325 107.9447 109.7175 108.6043 108.2372 120.0482 121.114 118.8379 120.5053 122.0563 117.4384 117.6156 122.3712 120.0117 119.3487 122.7347 117.9008 110.479 115.3977 111.6684 105.6111 112.0977 101.1928 110.3311 110.8434 114.3096 109.5198 109.0473 102.4776 110.987 109.9646 112.7854 107.0951 108.7877 106.9854 110.0968 111.142 112.4216 107.4444 107.1416 108.3883 118.654 125.3508 115.9829 120.9813 119.4447 119.574 120.7286 119.5742 119.6966 124.6083 111.5103 123.8631 124.1414 115.1124 120.7455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D129 D130 5 5 6 6 3 3 3 6 6 6 3 3 5 5 24 24 23 23 1 1 9 9 1 1 4 4 3 3 10 10 3 3 7 7 1 1 1 25 25 25 26 26 26 1 1 14 14 1 1 7 7 4 4 6 6 5 5 5 27 27 27 28 28 28 3 3 16 16 3 3 3 12 12 12 4 4 17 17 4 4 4 13 13 13 8 8 8 19 19 19 29 29 29 8 8 8 18 18 18 29 29 29 9 9 20 20 9 9 13 13 10 10 12 12 6 6 30 30 7 7 31 31 12 12 44 44 14 14 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 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 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 3 3 3 3 5 5 5 5 5 5 6 6 6 6 23 23 24 24 4 4 4 4 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 7 7 7 7 14 14 14 14 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 16 16 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 13 13 13 13 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 24 24 24 24 22 22 22 22 4 9 4 9 8 25 26 8 25 26 7 14 7 14 13 47 20 48 7 10 7 10 12 16 12 16 6 15 6 15 13 17 13 17 11 27 28 11 27 28 11 27 28 4 15 4 15 21 30 21 30 22 31 22 31 18 19 29 18 19 29 18 19 29 13 20 13 20 32 33 34 32 33 34 12 23 12 23 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 10 23 10 23 24 44 24 44 2 47 2 47 22 45 22 45 21 46 21 46 2 48 2 48 15 46 15 46 -179.9593 0.0295 0.0301 -179.9812 89.9864 -40.0203 -150.4899 -90.0017 139.9916 29.522 -0.0077 179.9892 179.982 -0.0212 -0.018 -178.5109 0.0139 179.7173 -0.0397 179.9598 179.9706 -0.03 -179.9655 -0.0072 0.0217 179.98 0.0354 -179.9536 -179.9639 0.047 0.0163 -179.9922 -179.9844 0.0071 179.7532 58.8575 -55.9994 -53.3069 -174.2026 70.9405 62.0632 -58.8325 -173.6895 -0.0173 179.9738 179.9856 -0.0233 -179.977 0.4541 0.0194 -179.5495 179.9976 1.4785 0.0094 -178.5096 57.0946 -65.353 176.8399 178.2483 55.8008 -62.0064 -68.4809 169.0716 51.2644 0.0002 179.9879 -179.9585 0.0292 74.2844 -166.0254 -51.2 -105.7582 13.932 128.7574 0.0045 -179.9851 -179.9871 0.0233 -84.6138 36.8767 152.0694 95.3777 -143.1318 -27.9391 56.8558 175.1713 -65.5071 179.3682 -62.3162 57.0054 -62.5054 55.8101 175.1317 -171.3632 -52.433 69.2649 64.616 -176.4538 -54.7559 -53.7379 65.1922 -173.1098 -0.0128 179.9772 179.9992 -0.0108 -179.9806 1.3485 0.0073 -178.6636 -179.9932 -1.6818 0.0169 178.3283 -0.0018 -179.9717 179.5777 -0.3921 0.0073 -179.6886 178.5977 -1.0981 -0.0091 -179.6966 178.785 -0.9025 -0.0112 179.6843 179.9586 -0.3459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 288 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= 18528 NPrTT= 94104 LenC2= 16243 LenP2D= 51096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 8.77D-05 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00272 0.00357 0.00376 0.00509 0.00672 0.00788 0.01154 0.01507 0.01593 0.01653 0.01880 0.01979 0.02009 0.02024 0.02034 0.02049 0.02065 0.02094 0.02106 0.02111 0.02135 0.02145 0.02154 0.02172 0.02188 0.02194 0.02295 0.02313 0.02448 0.02892 0.03265 0.03725 0.04742 0.04788 0.04843 0.04966 0.05376 0.05415 0.05541 0.05548 0.05573 0.06844 0.07033 0.07179 0.07312 0.08661 0.09665 0.12490 0.13162 0.14955 0.15638 0.15877 0.15975 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16012 0.16025 0.16040 0.16056 0.16079 0.16164 0.16347 0.17467 0.18097 0.22003 0.22193 0.22300 0.22602 0.23216 0.23501 0.24499 0.24659 0.24861 0.24941 0.25011 0.25098 0.25300 0.26109 0.29131 0.29440 0.29472 0.29772 0.29795 0.32419 0.32722 0.33835 0.33906 0.34100 0.34143 0.34162 0.34259 0.34263 0.34314 0.34326 0.34362 0.34397 0.34467 0.34529 0.34757 0.34824 0.35171 0.35195 0.35352 0.35437 0.35542 0.35586 0.35748 0.35771 0.35938 0.36486 0.38316 0.39361 0.41110 0.41302 0.41902 0.43180 0.43433 0.43965 0.44591 0.44985 0.45256 0.45869 0.46088 0.46226 0.46925 0.48246 0.48864 0.50795 0.52995 0.54524 0.74798 RFO step: Lambda=-5.41747398D-08. 1 2 3 0.00162418 0.00000119 0.00000000 0.00000046 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 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 A89 A90 A91 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 D129 D130 2.67912 2.78761 2.66539 2.54504 2.61790 2.75977 2.66362 2.76714 2.65603 2.92897 2.07757 2.08973 2.71067 2.66740 2.67791 2.93978 2.09338 2.09438 2.72216 2.87608 2.72145 2.86813 2.92751 2.92751 2.09813 2.76083 2.72039 2.72267 2.66871 2.06837 2.66916 2.06384 2.09411 2.08394 2.07818 2.09101 2.09055 2.07649 2.09131 2.08912 2.09088 2.08917 2.09091 2.09084 2.63174 2.06563 2.68203 2.07073 2.06951 2.06849 2.07002 2.26256 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2.65604 2.92905 2.07757 2.08971 2.71065 2.66743 2.67795 2.93973 2.09340 2.09437 2.72222 2.87609 2.72140 2.86811 2.92751 2.92747 2.09812 2.76079 2.72045 2.72272 2.66869 2.06837 2.66915 2.06381 2.09411 2.08394 2.07813 2.09099 2.09060 2.07648 2.09131 2.08914 2.09087 2.08918 2.09091 2.09086 2.63171 2.06561 2.68203 2.07073 2.06952 2.06850 2.07002 2.26271 1.90354 2.11268 2.03336 1.87949 2.27168 2.13191 1.87020 2.12338 2.28960 1.97389 1.90208 1.87189 1.93945 1.91523 1.85643 1.91182 2.23888 2.13237 1.85931 2.35075 2.07304 2.00336 1.89367 1.89960 1.90226 1.90625 1.85279 2.03037 2.16628 2.08621 2.05057 2.08947 2.14313 1.96431 1.96225 1.84860 1.93763 1.87356 1.87046 2.12611 2.12818 2.02888 2.10091 2.13620 2.04607 2.05658 2.12647 2.10012 2.08515 2.11584 2.08219 1.96521 1.93215 1.95474 1.86752 1.88465 1.85395 1.93402 1.93048 1.97823 1.87037 1.87408 1.87205 1.94476 1.93223 1.94720 1.88006 1.88494 1.87157 1.93115 1.94081 1.95191 1.88082 1.87008 1.88601 2.11011 2.10405 2.06884 2.11204 2.08330 2.08784 2.10718 2.08853 2.08747 2.19106 2.00058 2.09153 2.15681 2.01360 2.11276 3.01486 -0.14180 -0.02669 3.09984 1.75830 -0.40804 -2.41098 -1.49369 2.62315 0.62021 0.01683 -3.14147 -3.03488 0.09001 0.00117 -3.13430 -0.00663 3.13009 0.02625 -3.11527 -3.10175 0.03993 3.07641 -0.09252 -0.08213 3.03212 -0.01602 3.14000 3.12548 -0.00168 0.02551 -3.12277 -3.11598 0.01893 3.03541 0.90311 -1.10576 -1.10202 3.04887 1.03999 0.94620 -1.18610 3.08821 -0.00009 3.12980 -3.12619 0.00370 -3.12603 0.02192 -0.00304 -3.13828 3.12496 -0.01341 -0.00085 -3.13922 1.05773 -1.14596 3.09989 -3.09782 0.98168 -1.05565 -1.08070 2.99879 0.96146 0.06308 -3.07118 -3.05249 0.09643 1.63370 -2.55984 -0.49430 -1.53606 0.55359 2.61913 -0.04354 3.10362 3.10496 -0.03107 -1.05334 1.01837 3.12151 2.08121 -2.13027 -0.02713 0.92122 3.01319 -1.18713 3.13810 -1.05312 1.02976 -1.10604 0.98593 3.06880 -3.01510 -0.92550 1.18473 1.05008 3.13967 -1.03328 -0.99087 1.09873 -3.07423 -0.00103 3.13528 3.13363 -0.01325 -3.13981 0.02263 0.00873 -3.11202 -3.13806 -0.00288 0.00893 -3.13908 -0.00042 -3.13868 3.13492 -0.00334 -0.00252 3.13950 3.13592 -0.00525 0.00147 -3.13499 3.12263 -0.01383 0.00321 -3.13880 3.14146 -0.00055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000009 0.007321 0.001624 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.825225e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 23 24 3 5 6 23 24 4 9 7 10 8 25 26 7 14 15 11 27 28 12 16 13 17 18 19 29 13 20 23 21 30 22 31 32 33 34 35 36 37 38 39 40 41 42 43 24 44 22 45 46 47 48 1.4177 1.4751 1.4105 1.3468 1.3853 1.4604 1.4095 1.4643 1.4055 1.5499 1.0994 1.1058 1.4344 1.4115 1.4171 1.5557 1.1078 1.1083 1.4405 1.522 1.4401 1.5177 1.5492 1.5492 1.1103 1.461 1.4396 1.4408 1.4122 1.0945 1.4125 1.0921 1.1082 1.1028 1.0997 1.1065 1.1063 1.0988 1.1067 1.1055 1.1064 1.1055 1.1065 1.1064 1.3927 1.0931 1.4193 1.0958 1.0951 1.0946 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 3 3 5 23 1 1 4 3 3 7 1 1 1 8 8 25 1 1 7 4 4 6 5 5 5 11 11 27 3 3 12 4 4 13 8 8 8 18 18 19 9 9 13 10 10 12 6 6 21 7 7 22 9 9 9 32 32 33 10 10 10 35 35 36 11 11 11 38 38 39 11 11 11 41 41 42 12 12 24 14 14 22 15 15 21 2 2 13 2 2 20 1 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 5 6 6 24 4 9 9 7 10 10 8 25 26 25 26 26 7 14 14 6 15 15 11 27 28 27 28 28 12 16 16 13 17 17 18 19 29 19 29 29 13 20 20 12 23 23 21 30 30 22 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 24 44 44 22 45 45 21 46 46 13 47 47 20 48 48 129.6349 109.0623 121.0472 116.5044 107.6903 130.153 122.1508 107.1531 121.6605 131.1864 113.0957 108.9824 107.254 111.1151 109.7359 106.3678 109.5397 128.2777 122.1757 106.5314 134.6887 118.7754 114.7809 108.5059 108.8429 108.9913 109.2138 106.1566 116.332 124.1138 119.5354 117.4879 119.7194 122.7916 112.5459 112.4297 105.9188 111.0168 107.3471 107.1683 121.8169 121.9337 116.2482 120.3716 122.3984 117.2293 117.8343 121.8355 120.3292 119.4719 121.2281 119.2998 112.602 110.7016 111.9885 107.0004 107.9834 106.2322 110.8145 110.6074 113.3399 107.1647 107.3783 107.2606 111.4252 110.7086 111.5684 107.722 107.9962 107.2328 110.6445 111.2007 111.8356 107.7624 107.1481 108.0628 120.8991 120.5491 118.5413 121.01 119.3651 119.6247 120.7322 119.6631 119.6047 125.5383 114.6267 119.8341 123.5764 115.3733 121.0497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D128 D129 5 5 6 6 3 3 3 6 6 6 3 3 5 5 24 24 23 23 1 1 9 9 1 1 4 4 3 3 10 10 3 3 7 7 1 1 1 25 25 25 26 26 26 1 1 14 14 1 1 7 7 4 4 6 6 5 5 5 27 27 27 28 28 28 3 3 16 16 3 3 3 12 12 12 4 4 17 17 4 4 4 13 13 13 8 8 8 19 19 19 29 29 29 8 8 8 18 18 18 29 29 29 9 9 20 20 9 9 13 13 10 10 12 12 6 6 30 30 7 7 31 31 12 12 44 44 14 14 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 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 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 3 3 3 3 5 5 5 5 5 5 6 6 6 6 23 23 24 24 4 4 4 4 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 7 7 7 7 14 14 14 14 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 16 16 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 13 13 13 13 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 24 24 24 24 22 22 22 4 9 4 9 8 25 26 8 25 26 7 14 7 14 13 47 20 48 7 10 7 10 12 16 12 16 6 15 6 15 13 17 13 17 11 27 28 11 27 28 11 27 28 4 15 4 15 21 30 21 30 22 31 22 31 18 19 29 18 19 29 18 19 29 13 20 13 20 32 33 34 32 33 34 12 23 12 23 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 10 23 10 23 24 44 24 44 2 47 2 47 22 45 22 45 21 46 21 46 2 48 2 48 15 46 15 172.6172 -8.2722 -1.5118 177.5988 100.8843 -23.2299 -137.9943 -85.5952 150.2906 35.5262 0.9526 -180.0004 -173.7717 5.2753 0.071 -179.5856 -0.3739 179.3456 1.4872 -178.4985 -177.7099 2.3044 176.274 -5.3114 -4.7268 173.6878 -0.9082 179.9005 179.0756 -0.1158 1.4644 -178.9082 -178.5174 1.11 173.8901 51.7159 -63.3891 -63.1704 174.6553 59.5503 54.1831 -67.9912 176.9038 -0.0041 179.34 -179.1202 0.2239 -179.1243 1.2373 -0.1855 -179.8238 179.0654 -0.7519 -0.0502 -179.8675 60.6012 -65.6599 177.6091 -177.4877 56.2512 -60.4798 -61.9197 171.8192 55.0882 3.6208 -175.9649 -174.8706 5.5438 93.6337 -146.6384 -28.2881 -87.9995 31.7285 150.0788 -2.5113 177.8091 177.8736 -1.806 -60.3765 58.3256 178.8233 119.2303 -122.0676 -1.5698 52.7516 172.6145 -68.045 179.7696 -60.3675 58.9731 -63.4035 56.4594 175.7999 -172.7817 -53.0584 67.852 60.1366 179.8599 -59.2298 -56.7998 62.9235 -176.1662 -0.0463 179.6494 179.5616 -0.7427 -179.9001 1.2932 0.4925 -178.3143 -179.8146 -0.1745 0.4963 -179.8636 -0.0233 -179.8282 179.6207 -0.1841 -0.1527 179.8708 179.6682 -0.3083 0.0803 -179.6238 178.9106 -0.7936 0.193 -179.8304 179.9973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.24879999999985 AuxInfo=1/0/N:18,19,17,16,22,21,15,14,20,8,24,5,23,11,10,9,12,7,13,6,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:48NN2C3C3CC3C3CC3C3CC3C3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s1;s4s6;s5;s3;s4;s8;s9;s10s12;s6;s7;s9;s10;s11;s11;s12;s14;s15s21;s2s13;s2s20;s5;s5;s8;s8;s11;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.411106 0.000000 1.375080 5.037002 0.000000 2.228304 4.871380 1.392933 0.000000 1.450136 7.316817 2.513762 3.636742 0.000000 1.374683 7.057507 2.263926 2.276938 2.488595 0.000000 2.228893 6.258725 2.276257 1.431134 3.626807 1.394838 0.000000 2.469972 7.848040 3.351431 4.432412 1.530064 3.325339 4.421161 0.000000 2.514692 4.222226 1.400432 2.453177 3.121036 3.632746 3.622542 3.775760 0.000000 3.554848 3.714392 2.410030 1.410552 4.887669 3.673747 2.616140 5.611111 2.827625 0.000000 3.846287 9.017267 4.733510 5.906042 2.563515 4.698078 5.889396 1.539146 4.937026 7.064402 0.000000 3.735247 2.816627 2.408993 2.823272 4.512729 4.630758 4.225797 5.104609 1.405604 2.446006 6.274139 0.000000 4.132063 2.433392 2.774986 2.438049 5.233460 4.643987 3.834702 5.883451 2.438004 1.408384 7.215155 1.408876 0.000000 2.514865 8.448376 3.632406 3.621799 3.078794 1.399480 2.452935 3.727251 4.962943 4.982900 4.865290 6.021263 6.026889 0.000000 3.555543 7.100021 3.673201 2.616761 4.869784 2.411900 1.410706 5.589857 4.983912 3.393072 7.031085 5.424356 4.770479 2.827361 0.000000 3.069887 5.148295 2.527655 3.823651 2.946411 4.412707 4.785070 3.399912 1.498976 4.326587 4.155534 2.520999 3.814084 5.562208 6.191890 0.000000 4.751789 4.244258 3.793660 2.528761 6.164960 4.503409 3.179248 6.873384 4.328400 1.500855 8.371929 3.815649 2.516177 5.622596 3.325833 5.827375 0.000000 4.384878 8.800378 5.016604 6.347100 3.041226 5.489713 6.591187 2.549676 4.847862 7.367773 1.529200 6.122744 7.266439 5.867932 7.859086 3.691647 8.787353 0.000000 4.382599 10.172302 5.531485 6.581279 3.074589 4.927393 6.271760 2.512016 5.979569 7.871002 1.530600 7.371521 8.207332 4.683813 7.246709 5.317509 9.085339 2.502107 0.000000 4.946660 2.416745 3.702552 4.222326 5.483269 5.960784 5.623428 5.952891 2.442684 3.712541 6.920673 1.399352 2.417637 7.334822 6.818332 2.888934 4.932925 6.514139 8.134452 0.000000 3.720522 9.060842 4.612278 4.205440 4.461981 2.392583 2.802848 5.046901 6.003815 5.403286 6.191001 6.888339 6.633466 1.397439 2.427130 6.788234 5.680050 7.252955 5.925070 8.259685 0.000000 4.119779 8.474028 4.630574 3.823004 5.190611 2.763541 2.425697 5.834523 6.014786 4.759932 7.144548 6.641966 6.111319 2.428368 1.399508 7.054032 4.706989 8.130179 7.084301 8.041157 1.392904 0.000000 5.527920 1.351991 4.170396 3.730448 6.612131 5.986402 5.056560 7.215493 3.691458 2.453601 8.517035 2.397301 1.396179 7.350960 5.800986 4.917534 2.895683 8.492576 9.564775 2.727213 7.853268 7.187703 0.000000 6.126648 1.348941 4.803877 5.018921 6.797156 7.003247 6.450001 7.264742 3.693612 4.151870 8.276606 2.395952 2.743725 8.399826 7.493554 4.275215 5.050123 7.886940 9.499746 1.386328 9.197591 8.805772 2.294509 0.000000 2.086246 7.077428 2.723042 3.998544 1.085286 3.285624 4.258294 2.226909 2.908364 5.090373 2.847790 4.284476 5.199042 3.985742 5.567021 2.378629 6.462098 2.738268 3.447166 5.070266 5.345763 6.003568 6.522027 6.420775 0.000000 2.049237 8.221248 3.309811 4.227647 1.095632 2.580947 3.894425 2.158481 4.079503 5.561933 2.822309 5.445153 6.061599 2.691931 4.951128 3.936036 6.720565 3.413282 2.741177 6.456402 4.064379 5.004171 7.449731 7.753339 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4.500232 3.129758 7.154822 4.465202 1.517749 8.670943 3.928827 2.597128 5.607552 3.249111 5.982525 0.000000 4.536770 9.536229 5.351936 6.709043 3.144328 5.585004 6.820302 2.582268 5.337816 7.845815 1.549171 6.714108 7.846590 5.801006 8.031175 4.309744 9.216700 0.000000 4.486724 10.681127 5.766068 6.790570 3.192123 4.922213 6.346427 2.580518 6.346403 8.141091 1.549169 7.784148 8.580441 4.498583 7.231488 5.851909 9.262978 2.553680 0.000000 5.061333 2.447980 3.763029 4.264498 5.723627 6.052931 5.702900 6.431749 2.518162 3.795277 7.555118 1.439568 2.463145 7.441789 6.899642 2.956553 5.059772 7.260241 8.692480 0.000000 3.771170 9.156554 4.681603 4.266442 4.454001 2.418316 2.834985 4.949560 6.083073 5.431736 6.000709 6.948068 6.686157 1.412219 2.461350 6.944928 5.643371 7.185271 5.688227 8.368761 0.000000 4.199345 8.549777 4.714959 3.876433 5.229673 2.802652 2.443920 5.844053 6.105762 4.767900 7.074735 6.699435 6.148633 2.464525 1.412461 7.214048 4.640081 8.179996 6.944725 8.137775 1.419269 0.000000 5.669028 1.346775 4.275124 3.774946 6.839519 6.078695 5.122352 7.678380 3.816826 2.524537 9.068406 2.477197 1.440777 7.451020 5.865795 5.032454 3.034925 9.152514 10.002491 2.756933 7.950414 7.265917 0.000000 6.254370 1.385331 4.883513 5.069114 7.040118 7.102026 6.532743 7.767366 3.788310 4.242930 8.931501 2.463921 2.803257 8.511044 7.577867 4.348159 5.201972 8.650830 10.058825 1.392654 9.310066 8.904251 2.323396 0.000000 2.107079 7.234217 2.771019 4.109072 1.099405 3.358257 4.376696 2.199712 2.974629 5.229322 2.913596 4.371239 5.325547 4.050980 5.685960 2.558933 6.592177 2.858466 3.642666 5.212391 5.428889 6.113415 6.680217 6.565420 0.000000 2.089644 8.345847 3.369208 4.300924 1.105840 2.627193 3.957549 2.186956 4.174984 5.635995 2.826746 5.528267 6.146713 2.727180 4.995954 4.181204 6.751391 3.439752 2.822002 6.606743 4.086870 5.038907 7.565987 7.892381 1.765442 0.000000 2.707371 8.743166 3.856028 4.689906 2.172423 3.052965 4.288167 1.107769 4.622524 5.992269 2.183772 5.954184 6.540544 3.034456 5.225061 4.555514 7.038990 3.526987 2.787006 7.034594 4.255044 5.202408 7.949151 8.308310 3.095111 2.557919 0.000000 2.801651 7.788909 3.447890 4.630552 2.177212 3.787435 4.786628 1.108296 3.662117 5.731822 2.187056 4.992980 5.887023 4.323928 5.996160 3.174749 7.011956 2.838108 3.524226 5.822159 5.625684 6.340382 7.221919 7.143903 2.523859 3.093286 1.771650 0.000000 4.666755 10.176689 5.665491 6.803485 3.524479 5.363812 6.634740 2.144828 5.964144 8.025501 1.110283 7.347240 8.270267 5.301100 7.658841 5.248803 9.237831 2.158319 2.155941 8.099895 6.541001 7.610040 9.626648 9.456632 3.874537 3.830210 2.463023 2.430334 0.000000 2.868189 9.267196 4.211339 4.515309 2.817517 2.195515 3.489161 3.147115 5.430863 5.903144 3.933162 6.631077 6.838707 1.094533 3.963117 5.841278 6.618694 5.129716 3.518512 7.927492 2.180239 3.455367 8.248420 9.092788 3.842871 2.268216 2.582344 4.063909 4.563841 0.000000 4.515794 6.907242 4.345350 3.015020 5.890939 3.456953 2.192182 6.659219 5.526354 3.279822 8.095684 5.653129 4.717068 3.960493 1.092135 6.912044 2.658660 8.989502 8.301764 7.026088 3.443820 2.167404 5.568467 7.514185 6.551689 6.005238 6.215279 6.860500 8.648410 5.054884 0.000000 3.624191 5.625296 3.171507 4.507277 3.405497 4.993595 5.456141 4.155943 2.200168 5.043016 4.843329 3.097204 4.454091 6.084422 6.860508 1.108154 6.549138 4.222815 5.902679 3.296669 7.353192 7.685925 5.499707 4.643268 2.483757 4.201413 5.093003 3.808934 5.569345 6.137734 7.453492 0.000000 4.163182 4.998015 3.426274 4.624583 4.215446 5.478435 5.741805 4.503900 2.172342 4.921673 5.354503 2.703698 4.123330 6.669709 7.128533 1.102772 6.407422 4.904620 6.674759 2.622912 7.876166 8.074387 5.017416 3.935433 3.596693 5.231649 5.307348 3.748985 5.788184 6.823008 7.611577 1.777276 0.000000 2.914372 6.203479 2.779813 4.197929 2.598329 4.289130 4.935067 2.768436 2.186115 4.979237 3.641893 3.437421 4.668251 5.282907 6.333332 1.099723 6.457876 3.400737 4.932817 3.974000 6.593180 7.037843 5.881622 5.353152 2.096838 3.644056 3.651939 2.138982 4.165605 5.263505 7.027314 1.786029 1.761674 0.000000 5.010681 5.089468 4.238972 2.848132 6.442600 4.492654 3.111820 7.446660 4.973668 2.172894 8.916133 4.567245 3.316510 5.458835 2.961159 6.486560 1.106514 9.481583 9.341371 5.728838 5.343109 4.261706 3.773783 5.903921 6.762944 6.727476 7.310410 7.458838 9.566251 6.496808 2.276132 6.921453 7.039678 6.951166 0.000000 4.996911 5.135286 4.215851 2.831095 6.467821 4.477893 3.094588 7.138306 4.935075 2.170098 8.682408 4.557047 3.330065 5.451245 2.953267 6.410242 1.106273 9.384352 9.260432 5.734365 5.341216 4.260595 3.819621 5.932273 6.915608 6.930199 6.866454 6.985918 9.147933 6.488125 2.272218 7.097374 6.819428 6.735380 1.780655 0.000000 5.785538 3.873143 4.698870 3.462975 7.215082 5.561151 4.215308 8.066973 5.023746 2.198287 9.581024 4.194388 2.740642 6.699871 4.318960 6.511944 1.098831 10.040534 10.248029 5.080717 6.734118 5.691028 2.610696 4.923473 7.417010 7.725024 8.005417 7.834915 10.132288 7.700925 3.628173 7.064516 6.795585 7.099705 1.777109 1.775572 0.000000 4.622726 8.943205 5.181179 6.593108 3.416471 5.814275 6.911606 2.799250 4.918743 7.603860 2.208429 6.211537 7.438581 6.248197 8.200364 3.710060 9.030460 1.106672 3.525230 6.606909 7.645550 8.510735 8.671736 7.979917 2.985809 4.002912 3.809247 2.607239 2.534882 5.720638 9.088768 3.719757 4.106696 2.797294 9.409226 9.212122 9.774751 0.000000 5.607547 10.571064 6.456213 7.806502 4.186782 6.592409 7.869345 3.537613 6.419928 8.951142 2.198482 7.778004 8.938178 6.678968 9.041747 5.323436 10.318122 1.105517 2.812527 8.253123 8.029642 9.103560 10.229442 9.637135 3.915719 4.338612 4.358633 3.806297 2.477805 5.905167 10.023389 5.167366 5.834286 4.433399 10.570093 10.473146 11.145929 1.786539 0.000000 4.315462 9.241013 5.100602 6.458961 2.903294 5.393310 6.602455 2.921009 5.081970 7.579102 2.210061 6.438373 7.564491 5.661175 7.827600 4.108227 8.956343 1.106444 2.814913 6.982977 7.050146 8.011799 8.859964 8.364188 2.373353 3.035995 3.916972 3.319730 3.096319 5.034117 8.772560 3.777027 4.835264 3.398154 9.127917 9.235408 9.772600 1.790405 1.780770 0.000000 5.565410 11.638313 6.811122 7.877927 4.222507 6.026482 7.451728 3.536018 7.299267 9.216925 2.197685 8.739632 9.603770 5.555143 8.321305 6.662132 10.360199 2.809698 1.105543 9.566106 6.687769 7.983110 11.014179 10.947642 4.532344 3.853203 3.770013 4.354476 2.476206 4.537532 9.395792 6.641665 7.418292 5.720938 10.440892 10.359518 11.337481 3.829146 2.615896 3.165382 0.000000 4.540853 10.944302 5.897534 6.737803 3.494308 4.677373 6.090597 2.795546 6.667598 8.122225 2.205434 8.078201 8.722208 4.004203 6.806842 6.378844 9.114418 3.523275 1.106462 9.105971 5.039452 6.355653 10.159126 10.438180 4.206143 3.067109 2.545259 3.778931 2.525502 2.969922 7.889098 6.562804 7.215896 5.454642 9.168973 8.996648 10.140714 4.384215 3.828761 3.836232 1.786850 0.000000 4.261890 10.451311 5.546282 6.546060 2.958196 4.681757 6.096382 2.921180 6.161756 7.893076 2.213406 7.578328 8.344695 4.270600 6.978375 5.746715 9.004942 2.821017 1.106427 8.502624 5.464247 6.704112 9.760184 9.853363 3.300749 2.290158 3.246402 3.940224 3.096965 3.316518 8.043883 5.638638 6.670583 4.970488 8.977388 9.105152 9.991461 3.841787 3.174894 2.630219 1.779807 1.790978 0.000000 5.293437 3.414470 4.160330 4.951697 5.681016 6.451999 6.324677 6.293257 2.771500 4.708810 7.240786 2.206085 3.470649 7.788218 7.610486 2.602724 6.056924 6.749459 8.446566 1.093085 8.841051 8.766216 3.847868 2.142195 5.018305 6.590113 7.027811 5.636224 7.764506 8.137205 7.850809 2.781782 2.031756 3.620800 6.693940 6.696943 6.146363 6.014727 7.672791 6.484215 9.234734 8.971534 8.283094 0.000000 4.691649 10.252080 5.710760 5.359823 5.155331 3.414529 3.930682 5.509205 7.099111 6.523864 6.358941 8.016815 7.781494 2.170894 3.448395 7.868755 6.679560 7.623957 5.812103 9.429515 1.095781 2.180044 9.043880 10.394199 6.156756 4.640050 4.734338 6.282259 6.841127 2.502286 4.338644 8.241058 8.815279 7.436691 6.330640 6.331351 7.761272 8.191750 8.367378 7.522208 6.713306 5.033440 5.613761 9.865561 0.000000 5.293642 9.282088 5.758433 4.808752 6.309783 3.897721 3.436122 6.882371 7.132891 5.533459 8.073907 7.634155 6.955793 3.449798 2.173807 8.284160 5.140407 9.222928 7.858656 9.065651 2.179298 1.095139 7.963886 9.746803 7.199119 6.069624 6.181046 7.385022 8.571220 4.350428 2.488918 8.759450 9.125532 8.122989 4.664940 4.668100 6.114288 9.578096 10.121397 9.061474 8.863689 7.195277 7.622694 9.746672 2.501945 0.000000 6.283116 2.059258 4.951666 4.159362 7.559655 6.474527 5.339207 8.414735 4.723676 2.769801 9.857051 3.478341 2.200715 7.782542 5.831440 6.031593 2.683443 10.046373 10.716696 3.850584 8.097240 7.242266 1.094600 3.294842 7.501418 8.217610 8.577695 8.011547 10.411066 8.669171 5.338502 6.510832 6.067900 6.828382 3.377965 3.448849 1.914675 9.615442 11.136615 9.752030 11.759010 10.789555 10.460754 4.940381 9.173178 7.811579 0.000000 7.211423 2.102285 5.875193 6.147866 7.885588 8.129424 7.611796 8.563788 4.685614 5.337009 9.635239 3.463852 3.897875 9.533270 8.671840 4.993842 6.255434 9.221354 10.814568 2.170963 10.372517 9.993542 3.293696 1.095408 7.321229 8.752550 9.170466 7.890064 10.133286 10.070001 8.605077 5.185321 4.419732 6.004971 6.948351 6.982589 5.901393 8.481135 10.152134 8.938451 11.651445 11.259864 10.619352 2.480045 11.452025 10.841269 4.154774 0.000000 0.3240935 0.1745329 0.1151668 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= 277 278 279 279 279 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 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= 18528 NPrTT= 94104 LenC2= 16095 LenP2D= 50240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.17D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 278 278 278 278 278 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -960.503880117941 -960.661393714243 -0.157513596301 -960.877579675840 -0.216185961597 -960.892433037905 -0.014853362065 -960.927836192390 -0.035403154485 -960.929591212189 -0.001755019799 -960.929864412410 -0.000273200222 -960.929894181523 -0.000029769113 -960.929900825952 -0.000006644428 -960.930015968588 -0.000115142636 -960.930016273458 -0.000000304870 -960.930016483934 -0.000000210476 -960.930016988287 -0.000000504353 -960.930017040568 -0.000000052281 -960.930017042148 -0.000000001580 -960.930017042419 -0.000000000271 -960.930017042438 -0.000000000019 -960.930017042428 0.000000000010 -960.930017042 18 9.577903055501e+02 -6.248649016442e+03 2.321099213857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306686. IVT= 271510 IEndB= 271510 NGot= 2818572288 MDV= 1952334243 LenX= 1952334243 LenY= 1952250858 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.17692502e+00 4.42491156e-01 1.04854196e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020299430 0.030964844 0.009512186 0.010231838 -0.023902287 -0.003457835 0.005217665 0.031838260 0.002604855 0.047622075 -0.022253339 -0.005652441 -0.013101263 -0.010251252 0.003045719 -0.016343723 0.000589576 -0.000110896 0.014356651 -0.040733780 -0.005768482 -0.004407306 0.005691639 -0.003464110 -0.017515966 0.008805126 -0.000405623 -0.011510526 -0.022447196 -0.004432561 -0.000110493 -0.007020247 0.007666091 -0.023657531 0.014873340 0.003567201 -0.002641780 -0.015655728 -0.001745748 -0.005601873 0.004850146 0.000566644 0.003602331 -0.002121677 0.001114288 0.005182556 0.009755524 -0.000036926 -0.002403123 -0.004963843 -0.008338045 -0.001231403 0.007954964 -0.005210833 -0.007945279 0.003246517 -0.003086798 0.026326404 0.014077159 0.000604681 -0.015413735 0.002933565 0.001526216 0.009559532 -0.012478376 -0.002098347 0.038813819 0.004570680 -0.001003259 -0.001737397 0.022477069 0.002049122 0.004588228 0.008497894 -0.001879794 -0.007769828 -0.003122791 0.000782248 -0.002649418 -0.006058723 -0.001334954 0.008991505 0.002388385 -0.000903971 -0.001120794 0.002361520 -0.006676742 -0.005177783 0.004539159 0.000841554 0.006617249 -0.001451261 -0.000604301 -0.006634931 0.004209017 0.005038556 0.012068581 0.001295897 0.000824150 -0.013981469 -0.000582916 -0.001211166 0.001776243 -0.006961992 0.005208728 -0.008167729 -0.005972591 0.000445501 0.008349671 0.003809932 0.001918003 0.007203647 0.003334805 -0.001308565 -0.004153403 0.005382454 0.000880157 0.001643045 -0.002526326 0.006421673 -0.005708807 0.004093845 0.001006635 -0.003109757 -0.006123131 -0.002953671 0.001555348 -0.001789477 0.006397807 -0.007125696 0.004262346 0.000825256 -0.005731190 -0.002196665 0.000323126 -0.000266426 -0.005777304 -0.000615457 -0.002262374 -0.009418431 -0.001169585 0.004074042 0.007005669 0.000299715 0.047622075 0.010663331 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -960.963077305333 -960.963090303558 -0.000012998225 -960.963090282518 0.000000021040 -960.963090349710 -0.000000067191 -960.963090362372 -0.000000012662 -960.963090364589 -0.000000002217 -960.963090364703 -0.000000000114 -960.963090364727 -0.000000000025 -960.963090365 8 9.559435764456e+02 -6.159244551086e+03 2.277501338179e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306686. IVT= 271510 IEndB= 271510 NGot= 2818572288 MDV= 1952334243 LenX= 1952334243 LenY= 1952250858 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.047609 -13.983840 -9.950482 -9.945716 -9.944630 -9.925691 -9.922923 -9.921231 -9.920227 -9.919317 -9.916655 -9.914886 -9.914173 -9.913322 -9.909884 -9.909496 -9.908673 -9.905947 -9.902214 -9.902211 -9.900541 -9.895022 -9.893405 -9.893326 -0.906754 -0.850342 -0.784264 -0.775744 -0.747275 -0.733869 -0.715017 -0.692114 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57.394648 57.388572 80.068637 80.071024 9.559435764456D+02 PT8135.400S 2017-07-22T20:54:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.196250 0.024130 -0.037098 0.035898 -0.489528 0.210869 0.164994 -0.445068 0.212239 0.136870 -0.023413 0.368965 0.211462 -0.390774 -0.352288 -0.881151 -0.860647 -0.715332 -0.730258 -0.357254 -0.229503 -0.294727 -0.558849 -0.440570 0.271349 0.247464 0.232137 0.231865 0.219333 0.241027 0.235235 0.230510 0.248794 0.254187 0.246192 0.239603 0.239059 0.219188 0.219745 0.213762 0.221985 0.218081 0.215176 0.230837 0.229079 0.229379 0.261683 0.241615 0.00000 -9.92569 -9.92292 -9.92123 -9.92023 -9.91932 -9.91665 -9.91489 -9.91417 -9.91332 -9.90988 -9.90950 -9.90867 -9.90595 -9.90221 -9.90221 -9.90054 -9.89502 -9.89341 -9.89333 -0.90675 -0.85034 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0.30050 0.30270 0.30574 0.31054 0.31971 0.32652 0.33066 0.33990 0.34670 0.34695 0.35288 0.35339 0.35840 0.36405 0.36560 0.36861 0.37589 0.37997 0.38178 0.38298 0.38873 0.39946 0.40211 0.40756 0.41194 0.41321 0.42010 0.42463 0.42892 0.43188 0.43441 0.44114 0.44541 0.45184 0.45529 0.46435 0.46656 0.47256 0.48265 0.49572 0.50122 0.50688 0.52537 0.53483 0.54310 0.54765 0.55775 0.56890 0.57581 0.57948 0.59459 0.60494 0.61102 0.62334 0.62829 0.63573 0.64416 0.65403 0.66389 0.66942 0.67487 0.71074 0.71902 0.74262 0.76993 0.78245 0.79396 0.81139 0.85537 0.86285 0.88078 0.91120 0.91469 0.92469 0.93640 0.94224 0.95553 0.96340 0.97219 0.97427 0.98088 0.98547 0.99611 1.00556 1.02532 1.03185 1.03450 1.04872 1.05069 1.07104 1.08863 1.09388 1.09736 1.11861 1.12716 1.13242 1.14077 1.15729 1.17330 1.18416 1.19650 1.20663 1.21261 1.21946 1.22990 1.23934 1.25047 1.27162 1.28625 1.30483 1.31421 1.32581 1.34365 1.34793 1.39206 1.40030 1.42238 1.45568 1.48846 1.51019 1.60466 22.28747 22.45384 22.48312 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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 N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.231261 0.007929 -0.007904 0.056022 -0.487123 0.206227 0.150384 -0.410955 0.187899 0.132735 -0.015730 0.362144 0.185696 -0.376651 -0.338554 -0.857665 -0.854440 -0.714761 -0.715827 -0.329985 -0.234954 -0.290467 -0.551723 -0.394877 0.264969 0.239091 0.230767 0.212118 0.208372 0.241963 0.243887 0.236266 0.237281 0.245220 0.239059 0.239674 0.237268 0.214994 0.218563 0.212826 0.220124 0.214251 0.208761 0.225949 0.223417 0.224522 0.247959 0.236540 0.00000 -2.22702374e+00 5.07925792e-01 9.93268611e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6605 1.2910 0.0252 5.8059 -157.7529 -125.4210 -148.7597 -6.9758 -0.5222 1.6341 -13.7750 18.5569 -4.7819 -6.9758 -0.5222 1.6341 -195.1976 -51.5971 1.4810 25.2005 -16.9618 -3.3728 4.1341 -2.9499 -4.1108 4.7959 -8909.4041 -4210.3384 -277.3127 167.2687 -43.3401 294.9539 -34.1839 -54.4732 -55.5845 -1832.4718 -1431.1097 -833.8406 -9.4285 -1.5132 44.6262 0 -960.9630904 8.73E-9 1.998E-5 -10.2413755,13.796578,-3.5552024,-5.1863478,-0.3882647,1.2148996 C01 [X(C22H24N2)] -2.2270237 0.5079258 0.0099327 @ -0.000010233 0.000005989 0.000137097 0.000022367 -0.000032473 0.000001643 -0.000039615 -0.000001816 -0.000061490 -0.000000611 -0.000005960 -0.000002569 0.000038406 -0.000013056 -0.000090879 0.000006895 0.000029770 -0.000024168 0.000012153 -0.000018363 -0.000021646 -0.000018664 0.000029567 0.000004207 0.000015477 0.000036534 0.000004841 0.000038984 0.000011158 0.000006974 0.000002721 -0.000004648 0.000006135 -0.000004882 -0.000025194 0.000004943 -0.000046886 -0.000009253 0.000005543 -0.000016492 -0.000014678 0.000015790 -0.000001007 -0.000020293 -0.000000549 -0.000018970 -0.000017877 0.000029928 0.000002334 0.000020263 0.000022303 0.000011062 -0.000007597 0.000003678 0.000005008 0.000001631 -0.000014443 0.000004412 0.000022790 0.000007384 -0.000005509 0.000012340 -0.000009276 0.000016530 0.000000367 -0.000001250 0.000018644 -0.000008643 -0.000005648 -0.000016687 0.000036260 0.000009496 0.000001189 -0.000004645 0.000027708 -0.000015771 -0.000004374 -0.000003856 -0.000006765 -0.000016609 -0.000003894 0.000005336 -0.000008683 -0.000008184 0.000009100 0.000002628 -0.000000489 -0.000004761 -0.000000016 -0.000008018 -0.000006790 0.000002905 -0.000007968 -0.000002348 0.000005517 0.000001489 0.000018662 0.000009404 -0.000016044 0.000006144 0.000008323 0.000000784 -0.000007263 0.000004550 -0.000004030 0.000001252 -0.000010147 -0.000017744 0.000007067 -0.000005247 0.000003860 0.000000788 0.000008405 -0.000003186 -0.000009834 0.000009577 -0.000001063 -0.000000282 -0.000010085 0.000000414 -0.000011979 0.000000376 -0.000001736 -0.000000740 -0.000008622 -0.000004158 0.000000386 -0.000001614 0.000006495 -0.000002300 0.000002093 0.000007856 -0.000005720 -0.000003446 -0.000002034 -0.000003773 -0.000005416 -0.000003282 0.000007277 -0.000002250 0.000001562 0.000005689 0.000000561 0.000007473 292.24879999999985 AuxInfo=1/0/N:18,19,17,16,22,21,15,14,20,8,24,5,23,11,10,9,12,7,13,6,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:48NN2C3C3CC3C3CC3C3CC3C3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s1;s4s6;s5;s3;s4;s8;s9;s10s12;s6;s7;s9;s10;s11;s11;s12;s14;s15s21;s2s13;s2s20;s5;s5;s8;s8;s11;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000148722 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C22H24N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.24879999999985 0 1 AuxInfo=1/0/N:18,19,17,16,22,21,15,14,20,8,24,5,23,11,10,9,12,7,13,6,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:48NN2C3C3CC3C3CC3C3CC3C3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s1;s4s6;s5;s3;s4;s8;s9;s10s12;s6;s7;s9;s10;s11;s11;s12;s14;s15s21;s2s13;s2s20;s5;s5;s8;s8;s11;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6514.inp" -scrdir="/scratch/" chk=000148722-Freq.chk nprocshared=8 mem=21GB #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 000148722 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000299 0.000061 0.108921 0.024852 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.694382e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1964.8365400614 288 672 288 85 85 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 0 292.24879999999985 AuxInfo=1/0/N:18,19,17,16,22,21,15,14,20,8,24,5,23,11,10,9,12,7,13,6,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:48NN2C3C3CC3C3CC3C3CC3C3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s1;s4s6;s5;s3;s4;s8;s9;s10s12;s6;s7;s9;s10;s11;s11;s12;s14;s15s21;s2s13;s2s20;s5;s5;s8;s8;s11;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.546547 0.000000 1.417730 5.130233 0.000000 2.324018 4.911333 1.460409 0.000000 1.475141 7.556224 2.618036 3.770338 0.000000 1.410461 7.148301 2.303371 2.323165 2.512286 0.000000 2.323860 6.323410 2.353379 1.464309 3.721455 1.434424 0.000000 2.524303 8.346974 3.568996 4.684673 1.549943 3.335800 4.565609 0.000000 2.563961 4.339660 1.409528 2.512053 3.272039 3.684664 3.701445 4.074985 0.000000 3.660269 3.783651 2.502604 1.405510 5.053097 3.707741 2.613469 5.940873 2.948611 0.000000 3.921656 9.640879 4.988660 6.172403 2.616049 4.692024 6.013265 1.555664 5.332409 7.429482 0.000000 3.796126 2.899202 2.421388 2.828100 4.681221 4.668787 4.263830 5.480858 1.440507 2.517138 6.758895 0.000000 4.228921 2.478981 2.837155 2.432680 5.418744 4.689335 3.856082 6.277711 2.535458 1.440129 7.685456 1.460970 0.000000 2.539376 8.548308 3.680203 3.677798 3.051582 1.411526 2.491261 3.598429 5.023761 5.019646 4.679046 6.071884 6.081190 0.000000 3.648416 7.161672 3.759699 2.659124 4.945263 2.454122 1.417092 5.695245 5.073942 3.386803 7.088645 5.472818 4.794208 2.868636 0.000000 3.184033 5.251991 2.590248 3.931524 3.202136 4.543636 4.929200 3.729204 1.521955 4.467043 4.657954 2.559870 3.916222 5.706931 6.341405 0.000000 4.839032 4.379083 3.887365 2.528657 6.295020 4.500233 3.129759 7.154821 4.465202 1.517748 8.670943 3.928827 2.597127 5.607553 3.249111 5.982525 0.000000 4.536770 9.536229 5.351936 6.709043 3.144328 5.585004 6.820302 2.582268 5.337815 7.845815 1.549170 6.714108 7.846590 5.801006 8.031175 4.309744 9.216700 0.000000 4.486725 10.681127 5.766068 6.790569 3.192122 4.922213 6.346426 2.580518 6.346403 8.141092 1.549169 7.784148 8.580441 4.498583 7.231487 5.851909 9.262977 2.553680 0.000000 5.061333 2.447980 3.763030 4.264499 5.723627 6.052931 5.702899 6.431749 2.518163 3.795277 7.555119 1.439568 2.463145 7.441790 6.899642 2.956554 5.059772 7.260241 8.692480 0.000000 3.771170 9.156554 4.681603 4.266441 4.454001 2.418316 2.834985 4.949560 6.083074 5.431735 6.000709 6.948068 6.686157 1.412219 2.461349 6.944927 5.643371 7.185271 5.688227 8.368761 0.000000 4.199345 8.549777 4.714959 3.876433 5.229674 2.802653 2.443920 5.844053 6.105763 4.767900 7.074736 6.699435 6.148634 2.464525 1.412462 7.214048 4.640081 8.179996 6.944726 8.137776 1.419268 0.000000 5.669027 1.346776 4.275124 3.774946 6.839520 6.078695 5.122352 7.678380 3.816826 2.524537 9.068407 2.477198 1.440777 7.451020 5.865795 5.032454 3.034924 9.152514 10.002491 2.756933 7.950414 7.265917 0.000000 6.254369 1.385330 4.883513 5.069114 7.040118 7.102026 6.532743 7.767366 3.788309 4.242930 8.931501 2.463920 2.803257 8.511044 7.577867 4.348159 5.201971 8.650830 10.058824 1.392654 9.310066 8.904251 2.323396 0.000000 2.107080 7.234217 2.771019 4.109072 1.099405 3.358256 4.376696 2.199712 2.974629 5.229322 2.913596 4.371239 5.325547 4.050980 5.685960 2.558933 6.592177 2.858467 3.642666 5.212391 5.428889 6.113415 6.680217 6.565420 0.000000 2.089644 8.345847 3.369208 4.300924 1.105839 2.627192 3.957549 2.186956 4.174984 5.635996 2.826746 5.528267 6.146714 2.727179 4.995953 4.181204 6.751391 3.439752 2.822002 6.606743 4.086870 5.038907 7.565987 7.892381 1.765442 0.000000 2.707371 8.743166 3.856028 4.689906 2.172424 3.052964 4.288167 1.107769 4.622524 5.992269 2.183772 5.954184 6.540544 3.034456 5.225061 4.555513 7.038990 3.526988 2.787007 7.034595 4.255045 5.202408 7.949152 8.308310 3.095112 2.557919 0.000000 2.801652 7.788910 3.447890 4.630552 2.177211 3.787434 4.786628 1.108295 3.662117 5.731822 2.187056 4.992981 5.887023 4.323927 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4.155943 2.200168 5.043016 4.843330 3.097204 4.454091 6.084422 6.860508 1.108155 6.549137 4.222815 5.902679 3.296670 7.353192 7.685925 5.499707 4.643267 2.483757 4.201413 5.093003 3.808934 5.569346 6.137735 7.453492 0.000000 4.163182 4.998015 3.426274 4.624583 4.215446 5.478435 5.741805 4.503900 2.172341 4.921673 5.354504 2.703698 4.123329 6.669709 7.128533 1.102772 6.407422 4.904621 6.674759 2.622911 7.876167 8.074387 5.017416 3.935432 3.596693 5.231649 5.307349 3.748986 5.788185 6.823008 7.611577 1.777276 0.000000 2.914372 6.203478 2.779813 4.197929 2.598330 4.289130 4.935066 2.768436 2.186115 4.979237 3.641894 3.437421 4.668251 5.282907 6.333332 1.099723 6.457875 3.400738 4.932817 3.974000 6.593180 7.037843 5.881622 5.353152 2.096839 3.644057 3.651939 2.138983 4.165605 5.263506 7.027314 1.786029 1.761675 0.000000 5.010680 5.089469 4.238972 2.848132 6.442600 4.492654 3.111820 7.446660 4.973669 2.172894 8.916133 4.567245 3.316510 5.458835 2.961159 6.486560 1.106515 9.481583 9.341370 5.728838 5.343108 4.261706 3.773783 5.903921 6.762944 6.727476 7.310410 7.458838 9.566252 6.496808 2.276132 6.921453 7.039678 6.951166 0.000000 4.996911 5.135286 4.215851 2.831095 6.467822 4.477894 3.094589 7.138305 4.935075 2.170098 8.682409 4.557047 3.330065 5.451246 2.953268 6.410242 1.106273 9.384352 9.260432 5.734364 5.341216 4.260596 3.819621 5.932272 6.915608 6.930199 6.866454 6.985918 9.147934 6.488125 2.272219 7.097374 6.819428 6.735379 1.780655 0.000000 5.785538 3.873143 4.698870 3.462976 7.215082 5.561152 4.215309 8.066973 5.023746 2.198287 9.581024 4.194388 2.740642 6.699871 4.318961 6.511944 1.098831 10.040534 10.248029 5.080716 6.734118 5.691029 2.610695 4.923473 7.417010 7.725025 8.005417 7.834915 10.132289 7.700925 3.628174 7.064516 6.795584 7.099705 1.777109 1.775572 0.000000 4.622726 8.943205 5.181179 6.593108 3.416471 5.814275 6.911606 2.799250 4.918743 7.603860 2.208429 6.211537 7.438582 6.248197 8.200364 3.710060 9.030459 1.106672 3.525230 6.606909 7.645551 8.510736 8.671736 7.979917 2.985809 4.002912 3.809247 2.607239 2.534882 5.720639 9.088768 3.719757 4.106697 2.797294 9.409227 9.212122 9.774751 0.000000 5.607548 10.571064 6.456213 7.806502 4.186781 6.592409 7.869345 3.537614 6.419928 8.951142 2.198482 7.778004 8.938178 6.678968 9.041747 5.323436 10.318122 1.105517 2.812526 8.253123 8.029643 9.103560 10.229442 9.637135 3.915720 4.338612 4.358633 3.806297 2.477805 5.905167 10.023389 5.167367 5.834286 4.433400 10.570093 10.473146 11.145930 1.786539 0.000000 4.315462 9.241013 5.100602 6.458961 2.903293 5.393310 6.602454 2.921009 5.081969 7.579102 2.210061 6.438373 7.564490 5.661174 7.827599 4.108227 8.956342 1.106444 2.814913 6.982977 7.050146 8.011799 8.859963 8.364188 2.373353 3.035994 3.916972 3.319729 3.096319 5.034117 8.772559 3.777026 4.835263 3.398154 9.127916 9.235408 9.772600 1.790405 1.780770 0.000000 5.565410 11.638313 6.811122 7.877926 4.222506 6.026481 7.451728 3.536019 7.299267 9.216926 2.197685 8.739632 9.603770 5.555143 8.321304 6.662132 10.360199 2.809698 1.105543 9.566106 6.687770 7.983110 11.014179 10.947642 4.532344 3.853203 3.770013 4.354476 2.476206 4.537532 9.395791 6.641665 7.418292 5.720938 10.440892 10.359518 11.337481 3.829145 2.615896 3.165382 0.000000 4.540854 10.944302 5.897534 6.737803 3.494308 4.677372 6.090597 2.795546 6.667598 8.122225 2.205434 8.078201 8.722209 4.004203 6.806842 6.378843 9.114418 3.523275 1.106462 9.105972 5.039453 6.355653 10.159126 10.438180 4.206143 3.067109 2.545259 3.778930 2.525502 2.969922 7.889098 6.562804 7.215896 5.454642 9.168972 8.996648 10.140714 4.384215 3.828760 3.836232 1.786850 0.000000 4.261890 10.451311 5.546282 6.546060 2.958196 4.681756 6.096383 2.921180 6.161756 7.893076 2.213405 7.578328 8.344695 4.270599 6.978375 5.746715 9.004942 2.821017 1.106427 8.502624 5.464248 6.704112 9.760184 9.853363 3.300749 2.290158 3.246403 3.940224 3.096965 3.316519 8.043883 5.638638 6.670583 4.970488 8.977388 9.105152 9.991462 3.841787 3.174893 2.630219 1.779807 1.790978 0.000000 5.293436 3.414469 4.160330 4.951698 5.681016 6.451999 6.324677 6.293256 2.771499 4.708811 7.240786 2.206085 3.470649 7.788218 7.610485 2.602724 6.056923 6.749459 8.446565 1.093086 8.841050 8.766216 3.847869 2.142195 5.018305 6.590113 7.027811 5.636224 7.764506 8.137205 7.850809 2.781781 2.031755 3.620800 6.693940 6.696943 6.146363 6.014727 7.672791 6.484214 9.234734 8.971533 8.283094 0.000000 4.691648 10.252080 5.710760 5.359823 5.155332 3.414528 3.930682 5.509205 7.099111 6.523864 6.358942 8.016815 7.781494 2.170894 3.448394 7.868755 6.679560 7.623957 5.812103 9.429515 1.095781 2.180043 9.043880 10.394198 6.156756 4.640050 4.734338 6.282258 6.841127 2.502286 4.338643 8.241058 8.815279 7.436691 6.330639 6.331350 7.761272 8.191750 8.367378 7.522208 6.713307 5.033441 5.613761 9.865560 0.000000 5.293642 9.282088 5.758434 4.808752 6.309784 3.897721 3.436122 6.882371 7.132891 5.533459 8.073907 7.634155 6.955793 3.449799 2.173807 8.284160 5.140407 9.222928 7.858656 9.065652 2.179298 1.095139 7.963886 9.746803 7.199119 6.069624 6.181046 7.385021 8.571220 4.350428 2.488917 8.759450 9.125532 8.122989 4.664939 4.668100 6.114288 9.578096 10.121397 9.061474 8.863689 7.195278 7.622694 9.746672 2.501945 0.000000 6.283116 2.059258 4.951666 4.159362 7.559655 6.474527 5.339207 8.414734 4.723676 2.769801 9.857051 3.478341 2.200715 7.782543 5.831440 6.031593 2.683443 10.046372 10.716696 3.850583 8.097239 7.242266 1.094599 3.294841 7.501417 8.217610 8.577695 8.011547 10.411066 8.669172 5.338502 6.510831 6.067900 6.828381 3.377965 3.448849 1.914675 9.615442 11.136615 9.752029 11.759010 10.789555 10.460754 4.940381 9.173177 7.811579 0.000000 7.211422 2.102284 5.875193 6.147866 7.885588 8.129424 7.611795 8.563787 4.685614 5.337009 9.635239 3.463852 3.897874 9.533270 8.671840 4.993842 6.255433 9.221354 10.814567 2.170963 10.372516 9.993542 3.293696 1.095408 7.321228 8.752550 9.170465 7.890065 10.133286 10.070002 8.605077 5.185321 4.419731 6.004970 6.948351 6.982588 5.901393 8.481135 10.152133 8.938450 11.651445 11.259864 10.619352 2.480045 11.452024 10.841269 4.154774 0.000000 C22H24N2 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 0 292.24879999999985 AuxInfo=1/0/N:18,19,17,16,22,21,15,14,20,8,24,5,23,11,10,9,12,7,13,6,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:48NN2C3C3CC3C3CC3C3CC3C3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s1;s4s6;s5;s3;s4;s8;s9;s10s12;s6;s7;s9;s10;s11;s11;s12;s14;s15s21;s2s13;s2s20;s5;s5;s8;s8;s11;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3240935 0.1745329 0.1151668 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= 18528 NPrTT= 94104 LenC2= 16095 LenP2D= 50240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.17D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 278 278 278 278 278 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -960.570726769259 -960.680123922581 -0.109397153322 -960.884068777014 -0.203944854433 -960.281862063526 0.602206713488 -960.893353995784 -0.611491932258 -960.962714024720 -0.069360028936 -960.963227461710 -0.000513436990 -960.963313235548 -0.000085773838 -960.963319955077 -0.000006719529 -960.963322407240 -0.000002452164 -960.962877987238 0.000444420002 -960.962879190125 -0.000001202887 -960.962878594435 0.000000595690 -960.962879336057 -0.000000741622 -960.962879342598 -0.000000006541 -960.962879343960 -0.000000001362 -960.962879344150 -0.000000000191 -960.962879344107 0.000000000043 -960.962879344185 -0.000000000077 -960.962879344 19 9.559445618480e+02 -6.159245571933e+03 2.277501590680e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878307166. IVT= 271990 IEndB= 271990 NGot= 2818572288 MDV= 1952333763 LenX= 1952333763 LenY= 1952250378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 2818571516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878049267. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 1.08D+03 1.80D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 2.71D+02 2.24D+00. 144 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 2.02D+00 1.03D-01. 144 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 1.19D-03 2.47D-03. 83 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 1.70D-07 3.25D-05. 10 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 2.89D-11 7.41D-07. 2 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 8.49D-15 5.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 671 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.867 -55.577 329.125 5.870 4.728 127.147 746.085 -129.566 658.085 18.748 14.216 216.061 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4775.200S 2017-07-22T21:04:48.000+02:00 -14.04759 -13.98384 -9.95048 -9.94570 -9.94463 -9.92569 -9.92292 -9.92123 -9.92022 -9.91931 -9.91661 -9.91489 -9.91417 -9.91333 -9.90989 -9.90950 -9.90868 -9.90591 -9.90221 -9.90221 -9.90054 -9.89502 -9.89341 -9.89329 -0.90675 -0.85034 -0.78426 -0.77574 -0.74725 -0.73387 -0.71502 -0.69211 -0.68203 -0.66437 -0.65937 -0.64980 -0.62466 -0.60320 -0.60228 -0.58019 -0.56857 -0.54271 -0.53243 -0.51169 -0.50221 -0.49188 -0.47026 -0.45098 -0.44668 -0.42950 -0.42231 -0.41310 -0.41085 -0.40372 -0.39620 -0.39405 -0.39182 -0.38520 -0.37721 -0.37506 -0.37375 -0.36872 -0.36616 -0.36424 -0.34716 -0.34284 -0.34158 -0.34109 -0.33632 -0.32530 -0.32216 -0.31295 -0.30704 -0.30269 -0.29594 -0.29377 -0.29313 -0.28959 -0.26881 -0.25695 -0.24116 -0.21944 -0.19799 -0.18996 -0.17085 -0.07942 -0.05241 -0.02345 -0.01960 0.00075 0.04819 0.05542 0.06502 0.07272 0.07776 0.08389 0.09750 0.10425 0.10820 0.11060 0.11256 0.11743 0.12105 0.12291 0.12519 0.13158 0.13481 0.13740 0.14418 0.14550 0.14891 0.15189 0.15433 0.15984 0.16122 0.16461 0.17095 0.17680 0.18266 0.19197 0.19675 0.19987 0.20130 0.20639 0.21102 0.21744 0.22282 0.22814 0.22905 0.23372 0.23711 0.24119 0.25348 0.25531 0.25959 0.26775 0.27208 0.27624 0.28140 0.28504 0.29052 0.29284 0.29668 0.30051 0.30270 0.30576 0.31054 0.31976 0.32654 0.33067 0.33990 0.34668 0.34696 0.35290 0.35337 0.35842 0.36405 0.36560 0.36865 0.37588 0.38000 0.38178 0.38296 0.38874 0.39945 0.40210 0.40757 0.41194 0.41323 0.42009 0.42463 0.42888 0.43189 0.43440 0.44114 0.44543 0.45183 0.45530 0.46436 0.46656 0.47264 0.48265 0.49571 0.50122 0.50689 0.52538 0.53483 0.54312 0.54765 0.55777 0.56889 0.57582 0.57947 0.59460 0.60497 0.61102 0.62335 0.62829 0.63572 0.64417 0.65404 0.66395 0.66944 0.67486 0.71073 0.71904 0.74264 0.76995 0.78245 0.79395 0.81142 0.85537 0.86284 0.88078 0.91121 0.91470 0.92472 0.93640 0.94226 0.95554 0.96340 0.97219 0.97428 0.98088 0.98548 0.99611 1.00555 1.02532 1.03188 1.03454 1.04876 1.05071 1.07105 1.08863 1.09387 1.09733 1.11862 1.12718 1.13245 1.14078 1.15729 1.17329 1.18416 1.19649 1.20663 1.21263 1.21950 1.22990 1.23934 1.25045 1.27163 1.28626 1.30484 1.31422 1.32579 1.34366 1.34794 1.39206 1.40029 1.42238 1.45569 1.48845 1.51021 1.60465 22.28747 22.45383 22.48315 22.50979 22.56486 22.58059 22.58812 22.59571 22.61533 22.62151 22.63341 22.64107 22.65239 22.66077 22.66865 22.68889 22.69657 22.72391 22.74869 22.79778 22.81063 22.85823 31.54053 31.56462 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 N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.231322 0.007937 -0.007797 0.055912 -0.486817 0.206553 0.150185 -0.410531 0.188219 0.132610 -0.015466 0.362171 0.185523 -0.376757 -0.338527 -0.857721 -0.854440 -0.714367 -0.716355 -0.329930 -0.234972 -0.290430 -0.551790 -0.394900 0.264768 0.239011 0.230618 0.211996 0.208290 0.241943 0.243905 0.236258 0.237290 0.245189 0.239081 0.239674 0.237276 0.214824 0.218481 0.212615 0.220207 0.214351 0.208831 0.225939 0.223414 0.224519 0.247991 0.236543 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 N N C C C C C C C C C C C C C C C C C C C C C C -0.231322 0.007937 -0.007797 0.055912 0.016961 0.206553 0.150185 0.032082 0.188219 0.132610 0.192824 0.362171 0.185523 -0.134815 -0.094622 -0.138983 -0.138408 -0.068447 -0.072967 -0.103991 -0.011557 -0.065912 -0.303799 -0.158356 0.00000 -2.27743532e+00 -1.71750710e-01 -2.97912548e-02 3.74867452e+02 -5.55769633e+01 3.29125359e+02 5.87029360e+00 4.72756649e+00 1.27146657e+02 -27.6243 -12.9668 -6.0640 -0.0008 -0.0007 -0.0006 8.8534 22.0888 35.0304 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 -15.2741 17.7636 33.9671 52.4607 87.3611 100.4559 109.1590 124.0478 138.4750 153.7660 173.7315 185.8526 202.6133 213.5702 228.2146 250.8891 295.9939 314.2499 322.6050 330.7025 334.2660 348.8951 357.2248 373.2587 394.5835 406.5514 424.9950 468.1143 471.9982 488.9722 498.6246 560.4710 564.2205 589.1688 597.8043 609.0663 640.4280 665.3760 677.6061 721.7867 748.6463 753.4176 767.2093 771.7180 789.9296 814.1113 816.1243 826.3422 840.7558 851.9853 895.7990 911.3645 917.8160 933.5051 951.8400 954.3797 959.6659 973.5869 977.8777 988.0646 1001.3415 1016.9578 1031.5682 1034.7947 1039.4940 1060.5920 1070.4684 1088.3721 1108.2570 1123.8857 1141.4879 1163.6605 1175.4528 1188.1470 1190.3224 1218.4176 1232.3289 1252.0887 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