Gaussian 09 GINC-KIMIK2028 CBGUSER 000272007 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 351.67859999999973 0 1 AuxInfo=1/0/N:25,21,22,24,17,18,26,20,8,9,10,11,19,13,15,23,16,12,14,7,1,5,6,3,4,2/E:(2,3)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:45ClOO1O1NNCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s5s8;s5s9;s3s6s7;s5;s2s4s6;s13;s6;s15;s15;s16;s16;s17;s18;s1s19;s20;s21s22;s23s24;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s17;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31942.inp" -scrdir="/scratch/" chk=000272007.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272007 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 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 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 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 (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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 26 23 7 14 12 14 10 11 13 12 14 16 8 9 12 10 27 28 11 29 30 31 32 33 34 15 35 36 17 18 19 20 21 37 22 38 23 39 24 40 25 41 25 42 26 26 43 44 45 1.7264 1.4802 1.3829 1.2 1.1964 1.5005 1.5014 1.5019 1.4393 1.4443 1.4446 1.5245 1.5249 1.5485 1.5368 1.1146 1.1059 1.5373 1.1059 1.1146 1.1135 1.1142 1.1121 1.1141 1.5108 1.1131 1.1168 1.4023 1.4033 1.4061 1.4073 1.3982 1.0879 1.3965 1.0909 1.3945 1.0953 1.3961 1.0946 1.398 1.0887 1.3992 1.0888 1.3957 1.3985 1.0917 1.088 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 7 10 10 11 12 12 14 2 2 2 8 8 9 7 7 7 10 10 27 7 7 7 11 11 29 5 5 5 8 8 31 5 5 5 9 9 33 3 3 6 5 5 5 15 15 35 2 2 4 13 13 17 6 6 19 15 15 21 15 15 22 16 16 23 16 16 24 17 17 25 18 18 25 1 1 19 20 20 26 21 21 22 23 23 24 2 5 5 5 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 11 13 13 14 16 16 8 9 12 9 12 12 10 27 28 27 28 28 11 29 30 29 30 30 8 31 32 31 32 32 9 33 34 33 34 34 6 7 7 15 35 36 35 36 36 4 6 6 17 18 18 19 20 20 21 37 37 22 38 38 23 39 39 24 40 40 25 41 41 25 42 42 19 26 26 26 43 43 22 44 44 24 45 45 111.9082 110.5506 110.9656 110.1196 110.7403 125.6942 123.5655 106.9659 106.8516 103.6756 113.0793 112.7697 112.6871 110.2488 108.4432 111.7586 109.9388 110.6456 105.679 110.1972 111.7307 108.3697 110.7132 109.9861 105.7195 109.3659 113.0148 108.058 109.974 109.2419 107.0899 109.198 108.2984 113.0815 109.1268 109.796 107.2509 125.7646 128.5746 105.6606 110.6336 112.7867 107.7569 110.8803 108.2242 106.3155 121.9567 108.0123 130.031 119.9233 120.3057 119.756 119.5122 119.9882 120.4995 119.9559 120.3922 119.6518 120.035 119.4606 120.5011 118.0626 121.7154 120.2196 119.5938 121.1058 119.2985 120.2323 119.7921 119.9756 120.1787 119.8669 119.9544 118.507 118.8088 122.6842 120.9502 119.3931 119.6567 119.8415 120.0974 120.0612 118.2096 120.871 120.9194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D131 14 14 14 7 7 11 11 11 13 13 13 10 10 10 13 13 13 10 10 10 11 11 11 14 14 16 16 12 12 16 16 12 12 14 14 2 2 2 9 9 9 12 12 12 2 2 2 8 8 8 12 12 12 2 2 8 8 9 9 7 7 7 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 5 5 35 35 36 36 13 13 18 18 13 13 17 17 6 6 20 20 6 6 19 19 15 15 37 37 15 15 38 38 16 16 39 39 16 16 40 40 17 17 41 41 18 18 42 42 1 1 19 19 20 20 43 43 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 14 14 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 8 9 12 4 6 8 31 32 8 31 32 9 33 34 9 33 34 15 35 36 15 35 36 3 7 3 7 2 4 2 4 19 20 19 20 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 3 6 3 6 3 6 5 31 32 5 31 32 5 31 32 5 33 34 5 33 34 5 33 34 17 18 17 18 17 18 21 37 21 37 22 38 22 38 23 39 23 39 24 40 24 40 25 41 25 41 25 42 25 42 1 26 1 26 26 43 26 43 22 44 22 44 21 44 21 44 24 45 24 45 23 45 23 45 118.8424 -119.7825 -0.5428 -179.6298 0.3539 62.6478 -60.2196 -178.5349 -174.8689 62.2636 -56.0517 -62.7833 178.4935 59.7784 174.2402 55.517 -63.1981 65.5085 -59.3303 -176.3616 -171.7586 63.4027 -53.6286 179.4945 -0.3392 -0.5243 179.6419 0.0087 179.9906 -179.9729 0.009 13.5492 -166.4255 -166.4719 13.5534 169.9804 49.5704 -66.5234 52.6288 -67.7812 176.125 -76.6832 162.9067 46.8129 -170.2462 66.2276 -49.8551 -52.8275 -176.3537 67.5636 76.5268 -46.9994 -163.0821 -179.3127 0.5147 65.3573 -114.8153 -64.1562 115.6712 -56.2974 68.3616 -174.3772 63.2094 -172.1316 -54.8704 179.5619 -55.7791 61.4821 56.6195 174.8251 -67.8892 -179.2645 -61.0589 56.2268 -62.794 55.4117 172.6974 -131.5564 49.8613 -5.6419 175.7758 110.5992 -67.983 -178.3393 1.5556 0.2508 -179.8543 178.52 -2.1466 -0.0647 179.2688 -179.9714 -0.5421 0.0031 179.4325 -179.9081 -0.4154 0.1175 179.6102 -0.2223 179.8141 179.8821 -0.0815 -0.1512 179.9225 -179.4776 0.5961 -179.9995 -0.0917 0.5623 -179.5299 -0.1548 179.8686 -179.6567 0.3667 0.0065 -179.9964 179.9701 -0.0329 0.1806 -179.8165 -179.8932 0.1098 179.964 -0.0259 0.0565 -179.9334 0.0692 -179.941 -179.9543 0.0356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 19701 NPrTT= 100283 LenC2= 15675 LenP2D= 48459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.33D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00227 0.00511 0.00557 0.00614 0.00639 0.00787 0.01136 0.01287 0.01400 0.01522 0.01797 0.02020 0.02053 0.02067 0.02084 0.02090 0.02099 0.02105 0.02109 0.02112 0.02115 0.02119 0.02122 0.02124 0.02133 0.02140 0.02156 0.02215 0.02665 0.03067 0.04075 0.04293 0.04742 0.04897 0.05076 0.05295 0.05554 0.05839 0.06025 0.06368 0.06575 0.07289 0.07463 0.08120 0.08168 0.08820 0.08915 0.09342 0.09862 0.11042 0.12255 0.13124 0.13424 0.15580 0.15778 0.15922 0.15968 0.15987 0.16000 0.16005 0.16009 0.16015 0.16022 0.16488 0.17846 0.18808 0.20036 0.21794 0.21997 0.22007 0.22684 0.23028 0.23737 0.23955 0.24323 0.24996 0.25052 0.25235 0.25511 0.26971 0.27464 0.27584 0.27926 0.29099 0.29206 0.30491 0.31527 0.31894 0.32081 0.32118 0.32160 0.32172 0.32187 0.32232 0.32321 0.32362 0.32599 0.32700 0.33041 0.33096 0.34189 0.34384 0.34617 0.34720 0.34946 0.34949 0.34958 0.35024 0.35061 0.35423 0.38179 0.40553 0.41653 0.41662 0.41687 0.42596 0.44523 0.45221 0.45443 0.45734 0.45787 0.45979 0.46319 0.46373 0.49552 0.65124 0.90774 1.05615 RFO step: Lambda=-1.88469347D-08. 1 2 0.00057171 0.00000017 0.00000009 0.00000000 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 3.44519 2.84974 2.64020 2.36888 2.33818 2.80538 2.80230 2.80444 2.68246 2.71964 2.72636 2.91952 2.92083 2.90220 2.91513 2.08817 2.08857 2.91698 2.08897 2.08818 2.11007 2.08611 2.08968 2.11073 2.88414 2.11507 2.09561 2.67629 2.67987 2.67936 2.67762 2.67273 2.07398 2.66843 2.07090 2.65481 2.06090 2.66545 2.06233 2.67125 2.07109 2.67487 2.07144 2.65949 2.67069 2.06843 2.07088 2.06601 1.93032 1.94253 1.96284 1.96251 1.93905 2.18926 2.15487 1.88912 1.88503 1.80088 1.93248 1.97605 1.97174 1.94724 1.86582 1.92781 1.90870 1.92443 1.88793 1.94632 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0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00005 0.00004 -0.00007 -0.00005 0.00001 0.00004 0.00000 0.00012 0.00015 0.00011 0.00001 0.00000 -0.00003 -0.00010 -0.00011 -0.00014 -0.00012 -0.00010 -0.00012 -0.00001 0.00000 -0.00002 -0.00008 -0.00001 -0.00002 0.00006 0.00004 0.00006 -0.00003 -0.00001 0.00055 0.00057 0.00063 0.00064 0.00003 0.00004 -0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00001 -0.00005 -0.00002 0.00001 -0.00004 0.00000 0.00004 -0.00002 0.00000 0.00003 -0.00002 0.00005 -0.00002 0.00008 0.00000 0.00005 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00004 0.00003 0.00001 -0.00004 0.00000 0.00000 -0.00006 -0.00002 -0.00002 -0.00005 -0.00001 -0.00001 0.00020 0.00020 0.00021 0.00021 0.00021 0.00022 0.00003 0.00000 0.00003 0.00000 -0.00002 -0.00005 -0.00002 -0.00005 0.00000 -0.00002 -0.00002 -0.00003 0.00001 -0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00003 0.00004 -0.00002 0.00000 -0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00024 -0.00012 -0.00003 -0.00003 -0.00006 -0.00006 -0.00005 -0.00003 0.00014 -0.00005 -0.00008 -0.00009 0.00007 0.00004 -0.00001 0.00000 0.00005 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00003 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00007 0.00008 0.00010 0.00002 0.00001 -0.00003 -0.00003 -0.00003 -0.00005 0.00010 -0.00004 0.00003 -0.00004 0.00006 0.00001 -0.00003 -0.00002 0.00002 -0.00004 0.00002 0.00006 -0.00001 -0.00004 0.00002 0.00000 0.00001 0.00004 -0.00003 -0.00002 0.00001 -0.00001 0.00005 0.00001 0.00000 -0.00003 -0.00002 0.00005 -0.00006 0.00001 -0.00004 0.00004 -0.00001 -0.00004 0.00003 0.00002 0.00013 0.00001 -0.00014 0.00005 -0.00005 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00004 0.00000 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00000 -0.00015 -0.00007 -0.00007 0.00003 0.00006 -0.00002 0.00001 -0.00003 0.00023 0.00027 0.00023 0.00002 -0.00001 -0.00002 -0.00022 -0.00025 -0.00027 -0.00038 -0.00033 -0.00037 -0.00014 -0.00009 -0.00013 0.00003 -0.00001 0.00002 -0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00056 0.00054 0.00054 0.00052 0.00000 0.00002 -0.00005 -0.00001 0.00001 -0.00005 -0.00010 -0.00008 -0.00015 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00006 0.00009 0.00002 0.00000 0.00004 0.00009 0.00013 -0.00004 0.00000 0.00008 0.00007 0.00004 0.00011 0.00010 0.00007 0.00010 0.00009 0.00007 -0.00006 -0.00001 -0.00004 -0.00007 -0.00002 -0.00005 -0.00009 -0.00003 -0.00007 0.00079 0.00072 0.00078 0.00072 0.00081 0.00074 -0.00004 -0.00007 0.00002 0.00000 0.00005 0.00000 -0.00002 -0.00006 -0.00001 0.00003 0.00001 0.00005 0.00003 0.00006 0.00000 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00006 0.00005 -0.00003 -0.00002 -0.00007 -0.00006 -0.00002 -0.00002 -0.00005 -0.00006 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 3.44520 2.84998 2.64008 2.36886 2.33815 2.80533 2.80224 2.80439 2.68243 2.71978 2.72632 2.91945 2.92075 2.90227 2.91517 2.08816 2.08857 2.91703 2.08896 2.08817 2.11009 2.08610 2.08967 2.11074 2.88415 2.11508 2.09560 2.67628 2.67989 2.67938 2.67763 2.67275 2.07399 2.66844 2.07091 2.65482 2.06090 2.66548 2.06233 2.67125 2.07110 2.67490 2.07145 2.65952 2.67068 2.06843 2.07089 2.06602 1.93033 1.94260 1.96292 1.96262 1.93907 2.18927 2.15484 1.88909 1.88501 1.80083 1.93258 1.97601 1.97177 1.94720 1.86588 1.92782 1.90867 1.92441 1.88795 1.94628 1.92917 1.86498 1.92589 1.90742 1.88811 1.92822 1.94462 1.89282 1.91873 1.89765 1.88041 1.92542 1.89509 1.95368 1.89448 1.91492 1.87866 2.20878 2.20734 1.86706 1.97251 1.95487 1.86466 1.90637 1.90302 1.85784 2.16596 1.88741 2.22982 2.10359 2.10353 2.07534 2.07851 2.09920 2.10547 2.10634 2.08642 2.09042 2.10399 2.06794 2.11118 2.06355 2.11381 2.10567 2.08190 2.10155 2.09946 2.09569 2.09231 2.09518 2.09832 2.09195 2.09292 2.06549 2.07681 2.14088 2.11538 2.08427 2.08353 2.08667 2.09786 2.09865 2.05915 2.10774 2.11629 2.10957 -2.08046 0.01118 3.13129 -0.01077 1.06056 -1.07765 3.13875 -3.00232 1.14266 -0.92413 -1.06314 -3.13720 1.07450 2.99956 0.92551 -1.14598 1.19874 -0.96355 -2.99145 -2.87484 1.24606 -0.78184 -3.14008 0.00138 0.00393 -3.13779 0.00580 -3.13628 -3.13816 0.00294 0.55288 -2.58436 -2.58601 0.55995 2.95269 0.86673 -1.18350 0.88962 -1.19634 3.03662 -1.34539 2.85184 0.80162 -2.95870 1.17526 -0.87535 -0.89315 -3.04237 1.19020 1.34416 -0.80506 -2.85568 3.13413 -0.00734 1.09635 -2.04511 -1.11815 2.02358 -0.97028 1.18301 -3.04553 1.09017 -3.03972 -0.98508 -3.11923 -0.96594 1.08870 0.97708 3.05151 -1.18315 3.12817 -1.08059 0.96794 -1.08091 0.99352 3.04204 -2.47195 0.71118 -0.28326 2.89987 1.74038 -1.35968 -3.09323 0.05039 0.00749 -3.13208 3.09694 -0.05732 -0.00378 3.12515 -3.13823 -0.01531 -0.00101 3.12191 -3.13817 -0.02190 0.00785 3.12412 -0.00505 -3.14096 3.13451 -0.00141 -0.00237 3.14102 -3.13098 0.01241 -3.14142 -0.00473 0.01875 -3.12775 -0.00927 3.13488 -3.12557 0.01858 -0.00119 -3.13876 3.13472 -0.00285 0.00487 -3.14075 -3.13852 -0.00095 3.14007 -0.00230 0.00341 -3.13896 0.00374 -3.13707 -3.14041 0.00196 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000006 0.002706 0.000572 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.571562e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 26 23 7 14 12 14 10 11 13 12 14 16 8 9 12 10 27 28 11 29 30 31 32 33 34 15 35 36 17 18 19 20 21 37 22 38 23 39 24 40 25 41 25 42 26 26 43 44 45 1.8231 1.508 1.3971 1.2536 1.2373 1.4845 1.4829 1.484 1.4195 1.4392 1.4427 1.5449 1.5456 1.5358 1.5426 1.105 1.1052 1.5436 1.1054 1.105 1.1166 1.1039 1.1058 1.1169 1.5262 1.1192 1.109 1.4162 1.4181 1.4179 1.4169 1.4143 1.0975 1.4121 1.0959 1.4049 1.0906 1.4105 1.0913 1.4136 1.096 1.4155 1.0962 1.4073 1.4133 1.0946 1.0959 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 10 10 11 12 12 14 2 2 2 8 8 9 7 7 7 10 10 27 7 7 7 11 11 29 5 5 5 8 8 31 5 5 5 9 9 33 3 3 6 5 5 5 15 15 35 2 2 4 13 13 17 6 6 19 15 15 21 15 15 22 16 16 23 16 16 24 17 17 25 18 18 25 1 1 19 20 20 26 21 21 22 23 23 24 2 5 5 5 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 11 13 13 14 16 16 8 9 12 9 12 12 10 27 28 27 28 28 11 29 30 29 30 30 8 31 32 31 32 32 9 33 34 33 34 34 6 7 7 15 35 36 35 36 36 4 6 6 17 18 18 19 20 20 21 37 37 22 38 38 23 39 39 24 40 40 25 41 41 25 42 42 19 26 26 26 43 43 22 44 44 24 45 45 110.5992 111.299 112.4627 112.4437 111.0996 125.4355 123.4648 108.2387 108.0045 103.1828 110.723 113.2193 112.9722 111.5685 106.9039 110.4553 109.3604 110.2616 108.1704 111.516 110.5321 106.852 110.3459 109.2895 108.1798 110.4793 111.418 108.4481 109.9365 108.7287 107.7392 110.3189 108.5776 111.937 108.5455 109.7188 107.6403 126.5512 126.4747 106.9741 113.0184 112.0038 106.8378 109.2292 109.0337 106.4452 124.093 108.1402 127.7668 120.5238 120.5263 118.9079 119.0882 120.2753 120.636 120.6844 119.5431 119.7724 120.5498 118.4834 120.9628 118.2307 121.1127 120.6479 119.2833 120.4096 120.291 120.0744 119.8804 120.0444 120.2251 119.8591 119.9157 118.3417 118.992 122.6657 121.2026 119.4199 119.3773 119.5569 120.1981 120.2446 117.9794 120.7662 121.2544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D130 14 14 14 7 7 11 11 11 13 13 13 10 10 10 13 13 13 10 10 10 11 11 11 14 14 16 16 12 12 16 16 12 12 14 14 2 2 2 9 9 9 12 12 12 2 2 2 8 8 8 12 12 12 2 2 8 8 9 9 7 7 7 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 5 5 35 35 36 36 13 13 18 18 13 13 17 17 6 6 20 20 6 6 19 19 15 15 37 37 15 15 38 38 16 16 39 39 16 16 40 40 17 17 41 41 18 18 42 42 1 1 19 19 20 20 43 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 7 7 14 14 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 8 9 12 4 6 8 31 32 8 31 32 9 33 34 9 33 34 15 35 36 15 35 36 3 7 3 7 2 4 2 4 19 20 19 20 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 3 6 3 6 3 6 5 31 32 5 31 32 5 31 32 5 33 34 5 33 34 5 33 34 17 18 17 18 17 18 21 37 21 37 22 38 22 38 23 39 23 39 24 40 24 40 25 41 25 41 25 42 25 42 1 26 1 26 26 43 26 43 22 44 22 44 21 44 21 44 24 45 24 45 23 45 23 120.8782 -119.1978 0.6444 179.4082 -0.6208 60.7669 -61.7455 179.8386 -172.0334 65.4543 -52.9617 -60.9147 -179.7478 61.5655 171.8752 53.0421 -65.6445 68.7041 -55.1885 -171.3762 -164.7083 71.3991 -44.7886 -179.9156 0.0795 0.2243 -179.7806 0.3344 -179.696 -179.8022 0.1674 31.6452 -148.1038 -148.1984 32.0526 169.1767 49.6588 -67.8066 50.9719 -68.546 173.9886 -77.079 163.4031 45.9377 -169.5212 67.3358 -50.1521 -51.1739 -174.3169 68.1953 77.0114 -46.1317 -163.6195 179.5721 -0.4229 62.8115 -117.1836 -64.0625 115.9424 -55.5973 67.778 -174.4986 62.4563 -174.1685 -56.4451 -178.7245 -55.3492 62.3742 55.9863 174.8389 -67.7873 179.2354 -61.9119 55.4618 -61.9265 56.9262 174.3 -141.6777 40.7063 -16.2745 166.1095 99.67 -77.946 -177.2265 2.8913 0.4277 -179.4545 177.4389 -3.2844 -0.2153 179.0614 -179.8069 -0.879 -0.0588 178.8691 -179.8053 -1.2581 0.4496 178.9967 -0.2885 -179.9633 179.5933 -0.0814 -0.1366 179.9668 -179.3952 0.7082 -179.9885 -0.2703 1.0784 -179.2033 -0.5301 179.6168 -179.079 1.068 -0.0682 -179.8378 179.606 -0.1636 0.2791 -179.9514 -179.8243 -0.0549 179.9115 -0.1327 0.195 -179.8492 0.2134 -179.7422 -179.9336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 351.67859999999973 AuxInfo=1/0/N:25,21,22,24,17,18,26,20,8,9,10,11,19,13,15,23,16,12,14,7,1,5,6,3,4,2/E:(2,3)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:45ClOO1O1NNCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s5s8;s5s9;s3s6s7;s5;s2s4s6;s13;s6;s15;s15;s16;s16;s17;s18;s1s19;s20;s21s22;s23s24;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s17;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.403320 0.000000 4.900369 3.557038 0.000000 6.968956 2.257214 4.657802 0.000000 8.719548 4.164832 3.864934 6.362741 0.000000 5.148460 2.287645 2.351743 2.395842 5.089801 0.000000 7.001486 1.480243 2.480989 3.507309 2.892443 2.381775 0.000000 7.848525 2.414962 3.176441 4.419399 2.478407 3.452214 1.524459 0.000000 7.652263 2.413504 3.167239 4.428553 2.476991 3.459172 1.524863 2.543951 0.000000 8.092997 3.780889 3.276428 5.823478 1.500523 4.445452 2.511420 1.536760 2.938622 0.000000 7.904017 3.780342 3.263904 5.829592 1.501445 4.448365 2.511374 2.939851 1.537261 2.467314 0.000000 5.464101 2.381778 1.200022 3.540440 3.793475 1.439329 1.548514 2.559130 2.558237 3.197119 3.193722 0.000000 9.384611 5.649502 4.747993 7.818317 1.501949 6.361458 4.317489 3.822213 3.813038 2.473905 2.462034 4.976467 0.000000 6.472280 1.382856 3.526551 1.196407 5.260772 1.444255 2.372960 3.396441 3.403092 4.716051 4.719797 2.372731 6.688527 0.000000 10.512913 6.440811 5.848132 8.634270 2.477388 7.341070 5.225060 4.331754 4.942087 2.988467 3.799803 6.007733 1.510760 7.553647 0.000000 3.987486 3.671021 2.990241 3.026201 6.357539 1.444613 3.793326 4.775035 4.785456 5.647191 5.652694 2.566109 7.520275 2.545559 8.532761 0.000000 10.818384 7.489700 6.436733 9.601651 3.636513 8.134428 6.216281 5.227897 6.102017 3.787193 4.894977 6.777898 2.522362 8.497351 1.402265 9.206834 0.000000 11.459408 6.490266 6.640969 8.710120 2.966516 7.777825 5.505070 4.511176 5.197878 3.514140 4.341306 6.565263 2.528065 7.732033 1.403267 9.078259 2.426669 0.000000 2.687604 4.731592 2.839292 4.400973 6.625304 2.462767 4.475780 5.419154 5.292442 5.960555 5.845185 2.990897 7.579829 3.798396 8.675038 1.406088 9.212936 9.413260 0.000000 4.502857 4.302685 4.366948 2.871723 7.544206 2.469764 4.810186 5.720011 5.858483 6.776935 6.888055 3.814346 8.782732 2.960406 9.724995 1.407312 10.418756 10.165994 2.442585 0.000000 12.010221 8.442227 7.647905 10.538637 4.787063 9.217842 7.274382 6.119316 7.248645 4.810336 6.148338 7.919701 3.807711 9.486715 2.424736 10.307466 1.398199 2.796898 10.380791 11.454768 0.000000 12.586356 7.568889 7.817360 9.732114 4.299713 8.902331 6.675533 5.518005 6.505643 4.596228 5.716815 7.735989 3.810750 8.806328 2.425135 10.189794 2.798243 1.396542 10.555432 11.222480 2.420504 0.000000 1.726444 6.007395 4.161004 5.320654 7.992961 3.725896 5.855817 6.761491 6.667531 7.292595 7.204126 4.379930 8.891642 4.938522 9.979381 2.401351 10.438530 10.759792 1.394481 2.776414 11.594197 11.880372 0.000000 3.985033 5.692105 5.313340 4.183030 8.763413 3.744694 6.120151 7.009636 7.125084 7.969976 8.065566 4.979579 9.925476 4.351769 10.894739 2.422821 11.504271 11.418747 2.810393 1.396069 12.553997 12.472375 2.397708 0.000000 12.843962 8.480092 8.268065 10.600737 5.057247 9.568227 7.477619 6.247853 7.424859 5.153145 6.495925 8.349262 4.312791 9.628985 2.802305 10.761886 2.424394 2.423370 11.003067 11.830217 1.397983 1.399211 12.270006 13.009784 0.000000 2.692733 6.439161 5.249635 5.267050 8.979790 4.255023 6.581144 7.479338 7.492878 8.213908 8.222152 5.228315 9.992466 5.193688 11.027682 2.810411 11.530640 11.706846 2.448363 2.431670 12.635081 12.792321 1.395681 1.398499 13.229923 0.000000 8.865964 2.551936 4.230391 4.605831 2.755748 4.185126 2.154375 1.114572 2.844088 2.184516 3.380510 3.489291 4.113664 3.757619 4.404144 5.566924 5.431594 4.228129 6.356630 6.369439 6.168758 5.140590 7.694964 7.713854 6.045554 8.316636 0.000000 7.614359 2.738711 3.329095 4.305948 3.447031 3.371426 2.190198 1.105918 3.508552 2.187042 3.941514 2.739735 4.648032 3.382236 4.997777 4.528244 5.689707 5.202577 5.220604 5.343793 6.468090 6.041626 6.472342 6.580107 6.627870 7.088530 1.769620 0.000000 7.265986 2.733998 3.316307 4.319422 3.446798 3.383235 2.190172 3.508316 1.105873 3.942145 2.188307 2.739231 4.637324 3.391611 5.890143 4.547092 7.026192 6.204710 4.994100 5.594183 8.229604 7.540134 6.304262 6.788844 8.456686 7.113414 3.853805 4.357833 0.000000 8.683517 2.551042 4.222654 4.616749 2.750871 4.192062 2.153823 2.841274 1.114649 3.374331 2.185622 3.488526 4.101356 3.765199 5.034474 5.577498 6.319144 4.989049 6.243622 6.502602 7.346167 6.240027 7.608855 7.826419 7.315308 8.330876 2.688135 3.852521 1.770120 0.000000 7.260741 4.201103 2.637710 6.023315 2.190421 4.266716 2.830843 2.184164 3.376434 1.113502 2.767966 2.937011 2.792232 4.868256 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7.013983 2.169621 7.445027 2.638877 3.457527 7.390810 8.693752 4.048331 4.621851 8.610259 9.741952 4.861810 9.724304 4.700747 4.865668 4.997620 4.776309 2.591454 2.956124 3.159379 2.741339 0.000000 9.901758 6.158682 5.346253 8.381896 2.094176 6.925052 4.869848 4.580568 3.978565 3.393639 2.561984 5.585974 1.108950 7.220551 2.159409 8.077262 3.132778 2.976405 8.118374 9.342968 4.367444 4.254923 9.422908 10.486683 4.823277 10.543069 4.751101 5.506598 4.640086 4.147128 3.732570 3.687729 2.260171 2.963615 1.784724 0.000000 10.988079 8.063842 6.555514 10.198025 4.042742 8.487219 6.685664 5.793480 6.457154 4.276443 5.111151 7.100547 2.756726 8.999865 2.177848 9.463786 1.097503 3.436322 9.456008 10.612083 2.178634 3.918058 10.607817 11.642365 3.442535 11.658628 6.114106 6.250076 7.281303 6.761494 4.224726 3.850432 5.322397 5.115456 2.381718 3.304859 0.000000 11.423506 5.713955 6.395789 8.021497 2.662482 7.243494 4.888015 4.003776 4.434273 3.357694 3.848238 6.140729 2.739374 7.039462 2.166636 8.611793 3.427149 1.095873 9.126528 9.597431 3.919353 2.187958 10.505135 10.919203 3.450376 11.351381 3.499058 4.827735 5.432872 3.994241 4.332860 3.042910 3.918389 4.747060 3.795053 3.019775 4.331905 0.000000 2.903867 4.743421 2.372669 4.815216 6.034559 2.702690 4.205300 5.292072 4.705439 5.630044 5.099584 2.759737 6.936373 4.046901 8.235753 2.190363 8.994736 8.942068 1.090581 3.455856 10.287250 10.237186 2.173717 3.919854 10.857238 3.450716 6.231024 5.320527 4.279451 5.725029 5.000416 6.617477 5.831628 4.357038 6.587540 7.299828 8.712035 8.594207 0.000000 5.718838 4.061595 4.816815 2.375057 7.623739 2.713980 4.786940 5.540472 6.018802 6.763293 7.144627 4.043389 8.948747 2.749494 9.826364 2.182706 10.746876 10.003687 3.452013 1.091340 11.738680 11.056582 3.895741 2.175634 11.885592 3.446762 6.054578 5.040669 5.905098 6.512475 6.600744 7.455993 8.043272 7.004110 8.974186 9.542620 10.822140 9.454136 4.360772 0.000000 13.277599 9.658951 8.688164 11.829538 5.851343 10.382907 8.452331 7.278611 8.331964 5.941393 7.152721 9.071768 4.732557 10.705784 3.449645 11.435440 2.178534 3.919592 11.601587 12.455322 1.095975 3.439582 12.765621 13.543110 2.179594 13.704996 7.327752 7.610457 9.278343 8.402862 6.132060 5.143658 7.332111 7.374168 4.729267 5.226267 2.505323 5.015266 10.956616 12.514724 0.000000 13.655250 7.810332 8.580751 10.019816 5.006604 9.403169 7.123614 5.959715 6.891619 5.327052 6.321978 8.352338 4.732040 9.126588 3.448522 10.751841 3.916729 2.176415 11.347389 11.612881 3.438587 1.096161 12.693848 12.937645 2.180091 13.457191 5.346368 6.499547 7.919597 6.395501 6.218158 4.577399 6.395208 7.135425 5.588409 5.059764 5.014209 2.521675 10.876597 11.360754 4.346813 0.000000 4.962070 6.439200 6.280038 4.688817 9.667303 4.645398 6.962543 7.757951 8.097233 8.788154 9.075647 5.882219 10.874692 5.081059 11.844445 3.430593 12.641218 12.191294 3.923966 2.168943 13.689869 13.270183 3.411733 1.094568 13.988475 2.170970 8.408504 7.206825 7.820457 8.735972 8.396885 9.501641 9.954435 8.706120 10.713890 11.458848 12.557723 11.722405 5.014419 2.498708 14.373982 13.660515 0.000000 14.471994 9.561978 9.538662 11.760926 6.221193 10.778890 8.637662 7.353211 8.512575 6.360043 7.629900 9.598868 5.466672 10.767358 3.941307 12.000068 3.444039 3.445045 12.429859 12.902601 2.181151 2.183379 13.693860 14.127337 1.095865 14.514762 7.028171 7.721755 9.544776 8.266058 6.937643 5.440983 7.757273 8.179249 5.936946 5.894701 4.348454 4.358894 11.894235 12.759282 2.513498 2.514147 14.876860 0.000000 2.924586 7.562782 6.250020 6.250304 10.035510 5.371787 7.677483 8.598815 8.574352 9.293593 9.268137 6.294909 11.039438 6.288337 12.179988 3.929118 12.855684 12.783165 3.453701 3.454702 14.032080 13.961099 2.179451 2.189956 14.555193 1.093283 9.443263 8.184762 8.143455 9.422794 8.666096 10.108450 10.067532 8.631809 10.669939 11.534876 12.569216 12.417435 4.346718 4.355283 14.629599 14.512495 2.517528 15.512067 0.000000 0.4181558 0.0722775 0.0658101 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= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 19701 NPrTT= 100283 LenC2= 15541 LenP2D= 47988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 7.69D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 279 280 280 280 280 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1566.72377129123 -1566.49761576506 0.226155526176 -1567.06805700341 -0.570441238349 -1567.17009025300 -0.102033249599 -1567.23132238830 -0.061232135301 -1567.24828685890 -0.016964470598 -1567.24984090145 -0.001554042543 -1567.24990712065 -0.000066219201 -1567.24993559876 -0.000028478113 -1567.25000734744 -0.000071748676 -1567.25001355272 -0.000006205283 -1567.25001069512 0.000002857603 -1567.25001461087 -0.000003915755 -1567.25001474760 -0.000000136730 -1567.25001475167 -0.000000004068 -1567.25001475192 -0.000000000250 -1567.25001475197 -0.000000000055 -1567.25001475194 0.000000000029 -1567.25001475 18 1.561584505708e+03 -8.357953366120e+03 2.886701276193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 939524096 MDV= 939331459 LenX= 939331459 LenY= 939237382 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. -7.05374347e-01 3.29168242e-01 1.17797993e-02 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 17 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006068304 0.043741046 0.009164939 -0.005251495 -0.006703523 0.000781677 -0.014200934 0.076887900 0.004740671 0.047792824 -0.047482077 -0.010274711 0.005800973 0.014961469 0.004164039 -0.001696235 -0.001985896 0.000236357 0.009934309 -0.001422373 -0.001758828 -0.011756247 -0.002755633 -0.006359357 -0.007988940 -0.003144241 0.010351765 -0.010441075 -0.004226173 -0.002805854 -0.007303282 -0.005240080 0.002784387 0.016218245 -0.080802108 -0.005407532 0.000747095 -0.009669345 0.007082340 -0.035674493 0.046610325 0.008301319 0.007979676 0.007261022 0.005733876 -0.012343382 -0.007079842 0.002235276 0.000730326 0.003150213 0.000214072 0.002292328 -0.006760979 0.004397596 -0.007681836 0.005313974 0.004601557 -0.000800268 -0.014688370 -0.004798150 -0.004848761 0.008428526 -0.005958721 -0.003576879 -0.009365628 -0.000475512 -0.002673437 -0.023520734 -0.005134811 0.006978346 -0.003848813 -0.002959492 -0.008408571 -0.000769517 -0.006409469 0.008260643 0.000364647 -0.002410248 0.002368016 0.005269882 0.003576624 0.002520032 0.002259028 0.001118445 0.002056076 0.002184268 -0.001760008 0.000917220 0.005543709 -0.003945746 -0.000016364 0.001949034 0.002784347 0.004583398 -0.000049316 0.004573908 0.000986380 0.000100044 -0.003859778 -0.001170657 0.001656097 -0.001949519 0.001776661 0.001430469 -0.002100306 0.004568382 -0.000940848 -0.003189543 0.003410996 0.004847618 0.001115414 0.002150957 -0.001645784 0.001697896 0.003015487 -0.002700803 -0.001823169 -0.000797525 0.003220532 0.001383535 -0.002017806 0.003693596 -0.002830744 -0.002245740 -0.004426148 -0.000418569 0.001416470 -0.001140254 -0.000784165 -0.004277689 -0.000607700 -0.003312716 0.002598471 0.002102786 -0.000313090 0.080802108 0.014041257 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1567.26707623383 -1567.26709499233 -0.000018758501 -1567.26709487950 0.000000112834 -1567.26709506135 -0.000000181848 -1567.26709508824 -0.000000026898 -1567.26709509140 -0.000000003152 -1567.26709509158 -0.000000000186 -1567.26709509165 -0.000000000065 -1567.26709509161 0.000000000040 -1567.26709509 9 1.560599160199e+03 -8.304546563788e+03 2.860542498580e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 939524096 MDV= 939331459 LenX= 939331459 LenY= 939237382 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.709655 -18.831974 -18.787415 -18.783934 -14.094626 -14.002498 -10.080510 -10.046316 -10.005684 -9.983394 -9.980306 -9.935151 -9.934162 -9.932611 -9.932383 -9.931865 -9.929791 -9.928693 -9.925327 -9.923470 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5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74383 1.22402 0.97467 1.01024 1.08881 0.92995 1.80229 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0.17346 -0.01514 0.20601 1.17438 0.81410 0.75452 0.53511 0.91961 0.88549 0.81047 0.14336 0.06689 0.14388 0.50784 0.24632 0.51148 0.27460 0.51164 0.27674 0.50789 0.24902 0.50969 0.25661 0.51420 0.24515 0.51549 0.26664 0.50968 0.26867 0.51170 0.28640 0.51246 0.26472 0.51616 0.25018 0.51274 0.22610 0.50603 0.19294 0.50947 0.20867 0.51614 0.25786 0.51619 0.25795 0.51392 0.24703 0.51588 0.25556 0.51080 0.22765 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 Cl 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 H H H H H H H H H H H H H H H H H H H -0.054148 -0.227578 -0.195922 -0.196577 -0.089468 -0.362036 0.170938 -0.443910 -0.437156 -0.385808 -0.383275 0.143758 -0.482278 0.221458 0.448070 0.485186 -0.448626 -0.377348 -0.295817 -0.364434 -0.220176 -0.228373 -0.095840 -0.199887 -0.244697 -0.247816 0.245840 0.213923 0.211614 0.243087 0.233695 0.240646 0.217873 0.221641 0.201898 0.222823 0.233661 0.261156 0.301025 0.281865 0.226002 0.225864 0.239045 0.228557 0.261544 0.00000 -7.22073122e-01 2.88976764e-01 -2.15591464e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8353 0.7345 -0.5480 2.0514 -150.1509 -173.6832 -152.2033 -1.0985 -5.3517 1.8629 8.5282 -15.0040 6.4758 -1.0985 -5.3517 1.8629 -53.0940 -19.1401 -14.1812 -122.4680 -33.3503 -121.6830 -30.9492 -28.6721 -19.5150 9.7231 -16468.6248 -2609.7782 -900.3778 -291.9289 -190.6313 -195.3792 -72.1938 -215.6402 -69.0117 -3422.4509 -3050.4578 -545.2879 -49.4350 -61.0343 -119.8218 0 -1567.2670951 4.238E-9 1.426E-5 6.3405065,-11.1551421,4.8146357,-0.8166876,-3.9788564,1.3850062 C01 [X(C20H19Cl1N2O3)] -0.7220731 0.2889768 -0.2155915 @ -0.000001874 -0.000007483 0.000001671 0.000058750 -0.000028396 -0.000009311 -0.000015395 -0.000010030 0.000005353 0.000019976 0.000006488 -0.000004117 0.000008671 0.000016081 -0.000000871 0.000019812 0.000036164 -0.000004813 -0.000065165 0.000039656 0.000017443 0.000024005 -0.000014068 -0.000000941 0.000022029 -0.000019967 -0.000013890 -0.000017822 0.000000570 0.000005481 -0.000016847 -0.000003788 -0.000000076 0.000026434 0.000011813 -0.000012929 0.000003954 -0.000012192 0.000009962 -0.000067274 -0.000042972 0.000000259 0.000001477 0.000006868 -0.000001307 -0.000024525 -0.000008752 0.000009846 0.000003966 -0.000001313 -0.000000674 0.000002533 -0.000000988 0.000002378 0.000008479 -0.000008144 -0.000005223 -0.000001775 -0.000005483 -0.000001936 -0.000004416 0.000004460 -0.000001759 0.000001173 -0.000005976 -0.000000462 0.000001397 0.000034212 0.000023345 0.000008469 0.000009695 0.000000089 -0.000002555 0.000003867 -0.000003063 -0.000002324 -0.000018472 -0.000007765 -0.000002666 0.000005564 -0.000003576 0.000000312 0.000005684 -0.000000979 -0.000001366 -0.000001320 -0.000002536 -0.000003963 0.000002425 -0.000001359 0.000002573 0.000003373 0.000002627 0.000003831 0.000000137 -0.000000165 0.000003270 -0.000004246 -0.000000586 0.000001333 -0.000001338 0.000000895 -0.000003228 0.000001101 0.000000964 0.000001796 -0.000006320 -0.000002221 0.000001013 0.000003362 0.000004156 0.000000691 -0.000003505 -0.000003239 0.000004470 -0.000000707 0.000003028 -0.000000090 0.000003354 -0.000002301 -0.000000866 0.000003827 0.000001624 -0.000000874 -0.000001315 -0.000004124 0.000000802 0.000002218 0.000000526 -0.000001598 0.000000962 -0.000002875 0.000003410 0.000004895 0.000003451 351.67859999999973 AuxInfo=1/0/N:25,21,22,24,17,18,26,20,8,9,10,11,19,13,15,23,16,12,14,7,1,5,6,3,4,2/E:(2,3)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:45ClOO1O1NNCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s5s8;s5s9;s3s6s7;s5;s2s4s6;s13;s6;s15;s15;s16;s16;s17;s18;s1s19;s20;s21s22;s23s24;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s17;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000272007 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H19ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 351.67859999999973 0 1 AuxInfo=1/0/N:25,21,22,24,17,18,26,20,8,9,10,11,19,13,15,23,16,12,14,7,1,5,6,3,4,2/E:(2,3)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:45ClOO1O1NNCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s5s8;s5s9;s3s6s7;s5;s2s4s6;s13;s6;s15;s15;s16;s16;s17;s18;s1s19;s20;s21s22;s23s24;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s17;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-415.inp" -scrdir="/scratch/" chk=000272007-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000272007 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 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 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 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 (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| 0.000186 0.000050 0.049259 0.014968 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.344523e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2316.1377844308 306 712 306 97 97 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 45 45 45 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 0 351.67859999999973 AuxInfo=1/0/N:25,21,22,24,17,18,26,20,8,9,10,11,19,13,15,23,16,12,14,7,1,5,6,3,4,2/E:(2,3)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:45ClOO1O1NNCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s5s8;s5s9;s3s6s7;s5;s2s4s6;s13;s6;s15;s15;s16;s16;s17;s18;s1s19;s20;s21s22;s23s24;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s17;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.463180 0.000000 5.080436 3.608598 0.000000 6.935205 2.328284 4.720951 0.000000 8.818336 4.243371 3.860503 6.492938 0.000000 5.242494 2.296789 2.388685 2.404855 5.124708 0.000000 7.077128 1.508015 2.493782 3.578567 2.942304 2.376226 0.000000 8.079538 2.473726 3.174369 4.552078 2.487168 3.488590 1.544947 0.000000 7.589361 2.470628 3.178845 4.529658 2.484237 3.475444 1.545639 2.542793 0.000000 8.351700 3.850047 3.283219 5.954781 1.484543 4.495010 2.553188 1.542620 2.933617 0.000000 7.891821 3.849010 3.283688 5.938097 1.482913 4.483266 2.553776 2.935234 1.543600 2.449936 0.000000 5.589914 2.385179 1.253559 3.554468 3.831966 1.419496 1.535776 2.572226 2.569142 3.244915 3.240243 0.000000 9.557479 5.719841 4.790274 7.944617 1.484044 6.420226 4.371622 3.822247 3.820040 2.467753 2.466125 5.051922 0.000000 6.505247 1.397134 3.567301 1.237309 5.328374 1.439171 2.389274 3.463943 3.447289 4.788357 4.776334 2.357336 6.759414 0.000000 10.856332 6.541181 5.969895 8.812024 2.510592 7.466327 5.323612 4.397387 4.961533 3.076965 3.817382 6.147994 1.526220 7.674600 0.000000 4.098020 3.678940 3.007242 3.000998 6.375527 1.442730 3.782328 4.806343 4.790263 5.687454 5.671659 2.543852 7.569491 2.538220 8.661892 0.000000 11.439418 7.737517 6.738626 9.947359 3.735479 8.447113 6.460722 5.451546 6.218006 4.026929 4.984660 7.097726 2.555517 8.788260 1.416230 9.539651 0.000000 11.688323 6.462609 6.663236 8.762748 2.969709 7.778511 5.490591 4.465664 5.135230 3.514495 4.310085 6.585627 2.557174 7.725462 1.418125 9.084625 2.441005 0.000000 2.780142 4.716181 2.948445 4.306103 6.668978 2.465915 4.475139 5.537312 5.216143 6.105652 5.823165 3.027402 7.683716 3.750250 8.902597 1.417858 9.683196 9.514713 0.000000 4.627603 4.351100 4.313876 2.953516 7.534396 2.480006 4.799164 5.673795 5.937907 6.722962 6.936893 3.757542 8.781031 3.025715 9.770936 1.416937 10.641496 10.094776 2.462833 0.000000 12.736476 8.708468 7.985098 10.920034 4.905278 9.568272 7.539572 6.378403 7.370582 5.081644 6.244073 8.269072 3.858603 9.809095 2.459759 10.689635 1.414346 2.823633 10.921052 11.715181 0.000000 12.956867 7.592293 7.917286 9.847110 4.346017 8.978208 6.721359 5.553287 6.478437 4.680701 5.716124 7.828939 3.856923 8.863681 2.457787 10.280553 2.820576 1.412073 10.767502 11.215518 2.444537 0.000000 1.823117 6.011865 4.231005 5.243155 8.028450 3.740591 5.862089 6.869257 6.614039 7.418332 7.187549 4.407374 8.983988 4.916052 10.199238 2.422477 10.904549 10.859543 1.404866 2.804498 12.139943 12.095210 0.000000 4.099684 5.745940 5.269209 4.235597 8.757909 3.763558 6.119725 6.989778 7.195793 7.936652 8.109274 4.940805 9.931992 4.410400 10.962146 2.439743 11.759158 11.372274 2.829402 1.410497 12.856942 12.498906 2.417476 0.000000 13.448383 8.648183 8.513553 10.878286 5.155300 9.811451 7.656931 6.426237 7.486235 5.358990 6.554631 8.597274 4.370886 9.846960 2.845442 11.032172 2.449958 2.451509 11.422084 11.984156 1.413562 1.415483 12.696066 13.205571 0.000000 2.791332 6.475807 5.257636 5.250661 8.996642 4.278579 6.590397 7.529851 7.508310 8.262257 8.239865 5.226567 10.043016 5.216959 11.176027 2.835878 11.898286 11.740637 2.467493 2.460135 13.071593 12.923571 1.407342 1.413268 13.554122 0.000000 9.050854 2.583785 4.213519 4.740881 2.752612 4.201348 2.144923 1.105012 2.813009 2.175068 3.346078 3.475536 4.083209 3.810718 4.420529 5.584681 5.583992 4.135764 6.433351 6.340171 6.355960 5.123751 7.773653 7.709457 6.162691 8.362798 0.000000 7.937536 2.788986 3.303482 4.441235 3.445165 3.404854 2.191314 1.105226 3.504404 2.186793 3.929253 2.732446 4.641492 3.451956 5.078674 4.560609 5.958269 5.170238 5.396592 5.240382 6.793256 6.107630 6.628456 6.517510 6.863163 7.143647 1.790051 0.000000 7.065867 2.782404 3.315724 4.400081 3.443580 3.383415 2.193060 3.505319 1.105435 3.930754 2.188890 2.730748 4.641002 3.422438 5.903007 4.533769 7.129840 6.142704 4.821745 5.720337 8.337499 7.506390 6.171892 6.892053 8.505533 7.107386 3.826876 4.350457 0.000000 8.602597 2.582689 4.216423 4.722108 2.744125 4.192019 2.144840 2.809292 1.105017 3.337721 2.175015 3.473500 4.075447 3.797859 4.994316 5.572620 6.352907 4.867867 6.151395 6.588195 7.377185 6.139733 7.543390 7.905779 7.290306 8.345252 2.627633 3.824566 1.790330 0.000000 7.569268 4.271906 2.639341 6.144258 2.159008 4.321927 2.869139 2.191153 3.367602 1.116604 2.745751 2.995994 2.797358 4.940246 3.582595 5.311935 4.257753 4.330223 5.532497 6.407300 5.411124 5.463889 6.770825 7.501852 5.932951 7.680495 3.099785 2.501474 4.180205 4.042515 0.000000 9.264341 4.621880 4.252219 6.703848 2.111801 5.396225 3.496278 2.166078 3.922202 1.103921 3.395290 4.227714 2.647953 5.600666 2.662664 6.565745 3.448473 2.970438 7.041705 7.497468 4.296573 3.917483 8.313779 8.708090 4.497490 9.092068 2.469402 2.521973 4.966608 4.137178 1.793482 0.000000 8.543122 4.620001 4.253607 6.677377 2.113457 5.379035 3.497419 3.926517 2.165945 3.398436 1.105810 4.221817 2.649498 5.582315 3.986173 6.541716 5.172841 4.421179 6.617369 7.824536 6.412857 5.820390 7.957295 8.976514 6.689094 9.056437 4.149324 4.968302 2.519323 2.470354 3.747961 4.211521 0.000000 7.027449 4.266382 2.637395 6.121172 2.164296 4.303547 2.866517 3.368938 2.189458 2.751847 1.116948 2.986443 2.804929 4.922326 4.273592 5.288396 5.223010 5.035133 5.197415 6.636568 6.573429 6.421808 6.498807 7.687358 7.089372 7.649507 4.049503 4.176685 2.501245 3.098273 2.575066 3.752088 1.794151 0.000000 9.027347 6.142294 4.502255 8.237932 2.167892 6.449041 4.686191 4.199718 4.286797 2.727164 2.854227 5.033641 1.119246 7.013983 2.169621 7.445027 2.638877 3.457527 7.390810 8.693752 4.048331 4.621851 8.610260 9.741953 4.861810 9.724304 4.700747 4.865668 4.997620 4.776309 2.591454 2.956124 3.159380 2.741340 0.000000 9.901758 6.158682 5.346254 8.381896 2.094177 6.925052 4.869849 4.580569 3.978565 3.393639 2.561984 5.585975 1.108951 7.220552 2.159410 8.077263 3.132778 2.976405 8.118374 9.342969 4.367445 4.254923 9.422909 10.486684 4.823277 10.543069 4.751101 5.506599 4.640087 4.147129 3.732570 3.687730 2.260172 2.963615 1.784724 0.000000 10.988080 8.063841 6.555514 10.198024 4.042741 8.487218 6.685664 5.793480 6.457153 4.276443 5.111151 7.100547 2.756725 8.999865 2.177847 9.463786 1.097503 3.436322 9.456008 10.612083 2.178634 3.918058 10.607817 11.642365 3.442535 11.658627 6.114106 6.250076 7.281303 6.761494 4.224726 3.850431 5.322397 5.115456 2.381717 3.304859 0.000000 11.423507 5.713955 6.395790 8.021497 2.662482 7.243494 4.888016 4.003775 4.434273 3.357694 3.848239 6.140729 2.739374 7.039462 2.166636 8.611794 3.427149 1.095873 9.126529 9.597431 3.919353 2.187958 10.505135 10.919203 3.450376 11.351381 3.499058 4.827735 5.432873 3.994241 4.332860 3.042911 3.918390 4.747060 3.795053 3.019776 4.331905 0.000000 2.903868 4.743421 2.372668 4.815216 6.034559 2.702690 4.205300 5.292072 4.705439 5.630044 5.099584 2.759737 6.936373 4.046902 8.235753 2.190363 8.994735 8.942069 1.090581 3.455856 10.287250 10.237186 2.173717 3.919854 10.857238 3.450716 6.231024 5.320527 4.279451 5.725028 5.000416 6.617477 5.831627 4.357038 6.587540 7.299829 8.712035 8.594207 0.000000 5.718838 4.061594 4.816815 2.375057 7.623738 2.713980 4.786939 5.540472 6.018801 6.763293 7.144627 4.043389 8.948747 2.749493 9.826363 2.182706 10.746875 10.003687 3.452013 1.091341 11.738680 11.056582 3.895741 2.175634 11.885593 3.446763 6.054578 5.040668 5.905097 6.512475 6.600744 7.455992 8.043272 7.004110 8.974186 9.542621 10.822139 9.454136 4.360772 0.000000 13.277600 9.658951 8.688164 11.829538 5.851343 10.382906 8.452331 7.278611 8.331964 5.941393 7.152721 9.071767 4.732556 10.705784 3.449645 11.435440 2.178534 3.919592 11.601587 12.455322 1.095975 3.439583 12.765622 13.543110 2.179593 13.704996 7.327752 7.610457 9.278343 8.402862 6.132060 5.143658 7.332111 7.374169 4.729266 5.226267 2.505323 5.015266 10.956616 12.514724 0.000000 13.655249 7.810331 8.580751 10.019815 5.006604 9.403168 7.123614 5.959714 6.891618 5.327052 6.321978 8.352338 4.732039 9.126588 3.448522 10.751840 3.916729 2.176414 11.347389 11.612881 3.438586 1.096160 12.693847 12.937645 2.180091 13.457190 5.346367 6.499547 7.919597 6.395501 6.218158 4.577399 6.395208 7.135424 5.588408 5.059764 5.014208 2.521674 10.876597 11.360754 4.346813 0.000000 4.962069 6.439200 6.280038 4.688818 9.667303 4.645398 6.962543 7.757952 8.097234 8.788154 9.075647 5.882220 10.874692 5.081060 11.844446 3.430593 12.641218 12.191295 3.923967 2.168944 13.689869 13.270184 3.411733 1.094568 13.988476 2.170971 8.408505 7.206825 7.820457 8.735973 8.396886 9.501641 9.954435 8.706120 10.713891 11.458849 12.557723 11.722405 5.014420 2.498708 14.373982 13.660515 0.000000 14.471994 9.561978 9.538663 11.760925 6.221192 10.778889 8.637661 7.353210 8.512574 6.360042 7.629900 9.598867 5.466671 10.767358 3.941307 12.000067 3.444039 3.445044 12.429858 12.902601 2.181151 2.183379 13.693860 14.127337 1.095865 14.514762 7.028170 7.721755 9.544776 8.266058 6.937642 5.440982 7.757273 8.179249 5.936946 5.894701 4.348454 4.358894 11.894234 12.759281 2.513498 2.514147 14.876860 0.000000 2.924586 7.562782 6.250020 6.250304 10.035510 5.371788 7.677482 8.598816 8.574352 9.293593 9.268137 6.294909 11.039438 6.288337 12.179988 3.929118 12.855684 12.783166 3.453701 3.454702 14.032080 13.961099 2.179450 2.189956 14.555194 1.093283 9.443263 8.184762 8.143455 9.422793 8.666096 10.108450 10.067532 8.631809 10.669939 11.534877 12.569216 12.417435 4.346719 4.355283 14.629599 14.512494 2.517528 15.512067 0.000000 C20H19ClN2O3 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 0 351.67859999999973 AuxInfo=1/0/N:25,21,22,24,17,18,26,20,8,9,10,11,19,13,15,23,16,12,14,7,1,5,6,3,4,2/E:(2,3)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:45ClOO1O1NNCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s5s8;s5s9;s3s6s7;s5;s2s4s6;s13;s6;s15;s15;s16;s16;s17;s18;s1s19;s20;s21s22;s23s24;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s17;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4181558 0.0722775 0.0658101 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= 19701 NPrTT= 100283 LenC2= 15541 LenP2D= 47988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 7.69D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 279 279 279 279 280 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1566.74549517802 -1566.37364031247 0.371854865549 -1567.05989277915 -0.686252466686 -1567.21014741845 -0.150254639291 -1567.24569698568 -0.035549567233 -1567.26549229196 -0.019795306281 -1567.26700818617 -0.001515894211 -1567.26711571958 -0.000107533408 -1567.26716546379 -0.000049744212 -1567.26715169912 0.000013764673 -1567.26715731380 -0.000005614681 -1567.26715407384 0.000003239955 -1567.26715919092 -0.000005117073 -1567.26715943508 -0.000000244167 -1567.26715944467 -0.000000009590 -1567.26715944498 -0.000000000306 -1567.26715944501 -0.000000000029 -1567.26715944504 -0.000000000032 -1567.26715945 18 1.560598795910e+03 -8.304545654898e+03 2.860541915112e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303724 IEndB= 303724 NGot= 939524096 MDV= 939330955 LenX= 939330955 LenY= 939236878 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523336 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= 670000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.03D-14 1.00D-09 XBig12= 4.85D+02 7.89D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.03D-14 1.00D-09 XBig12= 1.69D+02 2.35D+00. 135 vectors produced by pass 2 Test12= 2.03D-14 1.00D-09 XBig12= 9.67D-01 1.60D-01. 135 vectors produced by pass 3 Test12= 2.03D-14 1.00D-09 XBig12= 7.45D-04 2.06D-03. 106 vectors produced by pass 4 Test12= 2.03D-14 1.00D-09 XBig12= 1.58D-07 2.37D-05. 13 vectors produced by pass 5 Test12= 2.03D-14 1.00D-09 XBig12= 1.29D-11 3.12D-07. 3 vectors produced by pass 6 Test12= 2.03D-14 1.00D-09 XBig12= 3.93D-15 5.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 662 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.781 6.894 244.212 -4.266 -9.842 159.517 497.922 8.048 527.290 -6.823 -23.437 280.379 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6902.700S 2018-03-15T05:38:09.000+01:00 -100.70965 -18.83197 -18.78743 -18.78394 -14.09464 -14.00250 -10.08052 -10.04633 -10.00569 -9.98340 -9.98031 -9.93515 -9.93416 -9.93262 -9.93239 -9.93187 -9.92979 -9.92869 -9.92533 -9.92347 -9.91660 -9.90897 -9.90807 -9.90774 -9.90745 -9.90302 -9.18867 -7.01450 -7.00068 -7.00029 -1.05329 -0.99637 -0.97334 -0.90437 -0.85908 -0.82080 -0.77963 -0.77298 -0.76117 -0.71449 -0.70670 -0.69695 -0.68713 -0.67496 -0.64944 -0.62118 -0.61081 -0.59379 -0.58582 -0.56210 -0.54774 -0.54288 -0.52880 -0.51596 -0.50117 -0.47064 -0.46715 -0.46460 -0.45565 -0.43803 -0.43252 -0.42113 -0.41677 -0.41484 -0.41049 -0.40797 -0.40243 -0.39990 -0.39515 -0.38798 -0.38158 -0.37462 -0.37073 -0.36761 -0.36232 -0.35736 -0.35110 -0.34962 -0.34272 -0.33961 -0.32894 -0.32245 -0.32065 -0.31264 -0.30885 -0.30041 -0.29689 -0.28461 -0.27569 -0.27258 -0.26795 -0.24338 -0.24006 -0.22959 -0.22793 -0.22211 -0.17909 -0.09042 -0.06943 -0.05877 -0.04159 -0.03979 -0.02474 -0.01623 0.01602 0.05990 0.07191 0.07666 0.08646 0.09195 0.09434 0.09639 0.10154 0.10383 0.11178 0.11669 0.12209 0.12579 0.12815 0.12966 0.13378 0.13726 0.13907 0.14175 0.14702 0.15191 0.15696 0.16054 0.16624 0.16906 0.17087 0.17688 0.18429 0.18851 0.19094 0.20166 0.20328 0.20825 0.21469 0.21835 0.22313 0.23491 0.23943 0.24178 0.25008 0.26259 0.26539 0.26755 0.27343 0.27942 0.28027 0.28541 0.28649 0.29752 0.30311 0.31171 0.31309 0.31716 0.31901 0.32666 0.33435 0.33597 0.34242 0.34644 0.35080 0.35173 0.35691 0.35841 0.36359 0.36594 0.37301 0.37567 0.38020 0.38462 0.38985 0.39339 0.39656 0.40009 0.40632 0.40929 0.41263 0.41772 0.42337 0.43631 0.43826 0.44323 0.45374 0.45918 0.46309 0.47879 0.48577 0.48986 0.49288 0.49809 0.51172 0.51570 0.52397 0.54366 0.55040 0.55468 0.56047 0.56939 0.57383 0.60002 0.60302 0.60558 0.61304 0.62140 0.62781 0.64312 0.66245 0.66455 0.68714 0.68956 0.70085 0.71374 0.72440 0.73600 0.74077 0.75818 0.77292 0.77927 0.79004 0.80564 0.83717 0.84435 0.85087 0.86619 0.87702 0.88184 0.89379 0.90310 0.90561 0.91242 0.91894 0.92565 0.93980 0.94464 0.96054 0.97093 0.97503 0.99285 0.99934 1.00444 1.02738 1.03205 1.04280 1.04678 1.06807 1.07573 1.09948 1.11018 1.13029 1.13825 1.15202 1.15505 1.16541 1.16765 1.18577 1.18910 1.21413 1.24155 1.24955 1.25657 1.30759 1.32575 1.35245 1.37420 1.42844 1.45931 1.48252 1.49009 1.59027 1.63963 1.71935 1.78211 5.86912 5.90185 5.90429 8.81023 22.25568 22.32747 22.36335 22.41171 22.50987 22.51593 22.53609 22.53964 22.55524 22.57862 22.59766 22.61860 22.62811 22.64179 22.65962 22.66564 22.66787 22.68775 22.75243 22.77569 31.47468 31.54148 41.49629 41.53174 41.54693 217.71313 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 Cl 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 H H H H H H H H H H H H H H H H H H H -0.054171 -0.227533 -0.195822 -0.196572 -0.089407 -0.361897 0.171135 -0.444118 -0.437366 -0.385608 -0.383212 0.143438 -0.482454 0.221305 0.447938 0.485217 -0.448557 -0.377294 -0.295860 -0.364440 -0.220169 -0.228380 -0.095765 -0.199930 -0.244689 -0.247818 0.245873 0.213960 0.211661 0.243108 0.233657 0.240646 0.217876 0.221612 0.201953 0.222880 0.233681 0.261152 0.301075 0.281859 0.225993 0.225871 0.239069 0.228554 0.261545 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 Cl 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 -0.054171 -0.227533 -0.195822 -0.196572 -0.089407 -0.361897 0.171135 0.015715 0.017403 0.088695 0.056277 0.143438 -0.057620 0.221305 0.447938 0.485217 -0.214875 -0.116142 0.005215 -0.082581 0.005824 -0.002509 -0.095765 0.039139 -0.016134 0.013727 0.00000 7.16145133e-01 -2.94401985e-01 -2.27432000e-01 3.30780715e+02 6.89378744e+00 2.44212405e+02 -4.26561363e+00 -9.84176175e+00 1.59517049e+02 -7.9129 -1.6714 0.0013 0.0018 0.0019 4.6800 17.4044 19.1785 27.4047 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3540 18.9408 27.3386 36.0194 52.1480 60.1951 82.1016 106.0474 132.3314 163.0618 176.7123 180.7203 206.4121 217.2102 241.5319 262.8977 279.5258 298.5415 307.4866 310.7861 360.5034 364.2356 371.5596 384.1657 406.4733 421.1631 436.5419 441.9517 462.4416 481.0323 556.0735 567.9050 587.5912 596.3848 601.8964 617.4794 650.8502 676.0907 679.6083 700.7697 705.2487 726.2825 729.1980 740.5014 774.4946 785.9415 808.6285 815.9561 831.0342 859.7597 873.4030 902.6617 913.4887 926.4919 938.9461 960.4204 975.9121 982.7631 983.0097 986.5193 989.9260 995.9186 1001.8882 1009.9786 1026.4699 1032.0402 1048.0952 1075.4179 1077.6539 1080.4231 1108.7009 1112.5960 1126.7199 1154.0314 1168.4055 1170.2193 1171.3641 1180.3404 1182.4716 1186.7635 1211.1863 1231.8791 1270.4550 1290.8646 1293.3424 1309.5680 1313.0696 1318.3581 1332.8614 1342.3399 1343.5169 1365.5213 1378.9060 1382.1374 1400.4553 1427.8686 1440.7959 1446.9152 1462.2995 1463.2856 1471.2458 1472.5969 1482.0834 1485.2329 1578.7341 1594.8056 1605.7495 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