Gaussian 09 GINC-KIMIK2022 CBGUSER 000161687 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 403.7133999999997 0 1 AuxInfo=1/0/N:13,10,25,22,23,20,21,16,17,14,15,30,27,9,12,29,18,11,28,19,26,24,1,6,7,5,8,3,4,2/E:(4,5)(6,7)(8,9)(10,11)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,28.1,29.1/rA:51ClOO1O1NN2N2NCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s4;s5;s5;s5;s2s9;s10;s11;s11;s14;s15;s6s16s17;s2;s19;s19;s20;s21;s7;s22s23;s1s24;s24;s8;s26s28;s27s28;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s15;s16;s17;s20;s21;s22;s23;s25;s27;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12239.inp" -scrdir="/scratch/" chk=000161687.chk nprocshared=4 mem=7GB #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 000161687 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 35 16 16 16 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 4 5 5 5 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 28 29 30 26 12 19 8 8 9 10 11 7 18 24 28 12 31 32 13 33 34 14 15 35 36 37 38 39 16 40 17 41 18 42 18 43 20 21 22 44 23 45 25 46 25 47 26 27 48 29 30 49 29 30 50 51 1.7268 1.4221 1.3703 1.2549 1.2548 1.4496 1.4495 1.4101 1.2535 1.3984 1.4054 1.42 1.5193 1.0988 1.0942 1.5166 1.0972 1.0957 1.3948 1.3949 1.0971 1.0961 1.0948 1.0934 1.0958 1.395 1.0841 1.3949 1.0838 1.395 1.0869 1.3948 1.087 1.3903 1.3901 1.3948 1.0857 1.395 1.0863 1.3948 1.0861 1.3949 1.0862 1.3927 1.3929 1.0862 1.3947 1.3948 1.0869 1.3949 1.3949 1.088 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 9 9 10 7 6 3 3 4 5 5 5 12 12 31 5 5 5 13 13 33 5 5 14 2 2 2 9 9 35 10 10 10 37 37 38 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 20 19 19 22 19 19 23 20 20 25 21 21 25 7 7 26 22 22 23 1 1 24 24 24 30 8 8 29 26 26 28 27 27 28 2 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 27 27 27 28 28 28 29 29 29 30 30 30 19 10 11 11 18 24 4 28 28 12 31 32 31 32 32 13 33 34 33 34 34 14 15 15 9 35 36 35 36 36 37 38 39 38 39 39 16 40 40 17 41 41 18 42 42 18 43 43 16 17 17 20 21 21 22 44 44 23 45 45 25 46 46 25 47 47 26 27 27 23 48 48 24 29 29 30 49 49 29 30 30 28 50 50 28 51 51 116.7796 119.1344 120.4315 120.4311 110.0067 109.9887 122.031 118.9857 118.9834 110.0024 108.3348 113.894 107.9175 112.269 104.0246 110.1488 110.2112 112.7697 107.0444 112.0454 104.3156 120.0147 119.9816 120.0036 109.4503 111.9295 108.6621 108.6656 109.1749 108.9203 110.0246 112.996 110.8568 107.6631 107.7378 107.3595 120.0012 123.6906 116.3077 120.0024 123.8546 116.1347 119.9932 119.4992 120.5076 119.9929 119.5181 120.4886 120.0115 119.9818 120.0067 119.6771 119.6698 120.6531 119.6783 122.6606 117.6339 119.6759 120.5345 119.7896 119.9957 120.0401 119.9628 119.9938 120.0037 120.0025 121.1851 118.5129 120.302 120.0031 120.0017 119.995 121.4469 118.7001 119.853 119.8439 120.7039 119.4521 120.0184 119.9804 120.0012 119.999 118.8866 121.1144 120.0009 117.9651 122.0341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 12 12 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 18 7 7 6 6 3 3 4 4 5 5 5 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 5 5 15 15 5 5 14 14 11 11 40 40 11 11 41 41 14 14 42 42 15 15 43 43 2 2 21 21 2 2 20 20 19 19 44 44 19 19 45 45 20 20 46 46 21 21 47 47 7 7 27 27 7 7 26 26 1 1 24 24 24 24 49 49 8 8 30 30 8 8 29 29 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 12 12 12 19 19 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 7 18 18 24 24 28 28 28 28 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 9 35 36 20 21 12 31 32 12 31 32 13 33 34 13 33 34 14 15 14 15 24 16 17 26 27 29 30 29 30 2 35 36 2 35 36 2 35 36 37 38 39 37 38 39 37 38 39 16 40 16 40 17 41 17 41 18 42 18 42 18 43 18 43 6 17 6 17 6 16 6 16 22 44 22 44 23 45 23 45 25 46 25 46 25 47 25 47 23 48 23 48 22 48 22 48 1 29 1 29 30 49 30 49 28 50 28 50 28 51 28 51 26 50 26 50 27 51 27 51 150.2754 29.7406 -90.5853 29.9985 -149.9562 90.7779 -26.9671 -142.1837 -88.5927 153.6622 38.4457 99.7311 -18.1596 -134.2815 -80.8982 161.2111 45.0892 179.2745 -0.6384 -0.088 179.9991 179.9936 -89.9363 90.0047 -90.069 89.9978 179.9781 0.0033 -0.0427 179.9825 -61.5364 60.9672 179.6415 56.4669 178.9705 -62.3552 170.5223 -66.9741 51.7003 -177.8112 61.8246 -58.7423 -57.9833 -178.3475 61.0855 55.7933 -64.5709 174.8621 -179.9077 -0.1718 0.0052 179.7411 179.9143 1.005 0.0014 -178.9079 -0.0062 179.9861 -179.7611 0.2312 -0.007 -179.7994 178.9841 -0.8084 179.9416 0.0006 -0.0506 -179.9916 -179.935 0.006 -0.1446 179.7964 -179.9558 1.9883 -0.0016 -178.0574 179.959 0.031 0.0048 -179.9232 -0.0008 -179.5665 178.1517 -1.4139 -0.0056 179.9983 179.923 -0.0731 0.0 -179.8979 179.566 -0.3319 0.0032 179.9012 179.9993 -0.1028 0.0707 -179.9293 -179.9973 0.0027 179.9364 0.0037 0.0026 -179.93 -179.9998 0.0041 0.0003 -179.9958 -0.0108 -179.9882 179.9227 -0.0547 -179.9833 0.0128 -0.0085 179.9876 179.9886 -0.035 0.0138 179.9902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 306 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 51 51 51 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= 25651 NPrTT= 130997 LenC2= 18576 LenP2D= 55712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 3.85D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00389 0.00412 0.00548 0.00951 0.01086 0.01179 0.01381 0.01670 0.01728 0.01943 0.02002 0.02011 0.02092 0.02128 0.02142 0.02147 0.02155 0.02156 0.02157 0.02157 0.02158 0.02159 0.02159 0.02163 0.02164 0.02166 0.02168 0.02174 0.02179 0.02184 0.02187 0.02194 0.02201 0.02236 0.02265 0.02486 0.02773 0.04272 0.04469 0.05442 0.05591 0.05616 0.05714 0.05750 0.05819 0.07172 0.09479 0.09707 0.09798 0.11121 0.12990 0.13072 0.13446 0.14610 0.15736 0.15907 0.15976 0.15999 0.16000 0.16001 0.16007 0.16007 0.16018 0.16029 0.16039 0.16105 0.16132 0.16625 0.20260 0.21668 0.21837 0.21981 0.22026 0.22107 0.22275 0.22556 0.23090 0.23495 0.23661 0.24067 0.24397 0.24936 0.24995 0.25022 0.25055 0.25127 0.26057 0.26426 0.27735 0.29338 0.30548 0.31095 0.31518 0.32710 0.33697 0.33893 0.34029 0.34118 0.34143 0.34236 0.34258 0.34387 0.34482 0.35050 0.35130 0.35168 0.35222 0.35236 0.35246 0.35260 0.35268 0.35293 0.35338 0.35444 0.35519 0.36323 0.38009 0.38413 0.39988 0.41679 0.42114 0.42294 0.42340 0.42737 0.43113 0.43409 0.44102 0.45303 0.45902 0.46082 0.46397 0.46486 0.46570 0.46676 0.46748 0.47090 0.47396 0.47542 0.49299 0.49943 0.52650 0.55958 0.66407 0.81193 0.83503 0.90950 RFO step: Lambda=-9.36547519D-09. 1 2 3 0.00143250 0.00000137 0.00000000 0.00000094 0.00000050 0.00000050 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 3.42825 2.77727 2.66625 2.44631 2.44551 2.78594 2.80696 2.62709 2.50162 2.65488 2.68149 2.78819 2.90468 2.08697 2.08774 2.92023 2.08374 2.08679 2.72701 2.71966 2.09346 2.09845 2.08864 2.08582 2.08836 2.63250 2.06511 2.64115 2.06549 2.70594 2.06817 2.69321 2.06959 2.67627 2.67615 2.67413 2.06760 2.66221 2.06832 2.66724 2.07061 2.67768 2.07027 2.69875 2.70351 2.06878 2.64850 2.64397 2.06695 2.66926 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0.00002 -0.00001 -0.00001 -0.00045 -0.00031 -0.00021 -0.00006 0.00031 0.00032 0.00004 0.00006 0.00017 0.00012 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00006 0.00003 0.00008 -0.00003 -0.00003 -0.00004 -0.00005 0.00000 0.00005 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00004 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00006 0.00005 -0.00003 -0.00001 0.00006 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00005 0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00000 -0.00005 0.00005 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00007 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00080 -0.00083 -0.00083 0.00056 0.00050 -0.00004 0.00001 0.00001 0.00004 0.00009 0.00009 0.00001 0.00002 0.00001 -0.00007 -0.00007 -0.00007 -0.00020 -0.00018 -0.00012 -0.00009 -0.00039 -0.00013 -0.00012 -0.00133 -0.00171 0.00000 0.00000 0.00004 0.00004 -0.00037 -0.00038 -0.00030 -0.00040 -0.00040 -0.00033 -0.00040 -0.00040 -0.00032 -0.00014 -0.00013 -0.00013 -0.00014 -0.00014 -0.00014 -0.00014 -0.00013 -0.00013 0.00003 0.00001 0.00001 -0.00002 -0.00006 -0.00010 -0.00003 -0.00007 0.00000 -0.00003 0.00003 0.00000 0.00004 0.00001 0.00008 0.00005 0.00001 0.00000 0.00004 0.00003 -0.00003 -0.00002 0.00000 0.00000 -0.00004 -0.00001 0.00003 0.00006 0.00006 0.00005 0.00000 -0.00001 -0.00003 -0.00001 -0.00006 -0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00057 -0.00042 -0.00022 -0.00007 0.00043 0.00042 0.00005 0.00004 0.00017 0.00013 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00004 0.00008 0.00004 0.00008 -0.00005 -0.00005 -0.00005 -0.00004 3.42825 2.77731 2.66622 2.44630 2.44550 2.78595 2.80695 2.62707 2.50164 2.65487 2.68153 2.78822 2.90468 2.08697 2.08774 2.92024 2.08373 2.08679 2.72701 2.71966 2.09344 2.09844 2.08864 2.08582 2.08836 2.63250 2.06511 2.64114 2.06549 2.70595 2.06816 2.69321 2.06959 2.67626 2.67616 2.67413 2.06761 2.66220 2.06831 2.66724 2.07061 2.67768 2.07027 2.69875 2.70352 2.06878 2.64851 2.64397 2.06694 2.66924 2.67663 2.06402 2.06504 2.05527 2.03083 2.11962 2.13267 2.00227 1.98426 2.16255 2.05774 2.06289 1.99037 1.89080 1.92330 1.88495 1.90528 1.86458 1.97432 1.86677 1.90620 1.92663 1.93267 1.85216 2.11218 2.12216 2.04884 1.85973 1.92379 1.91752 1.93727 1.91938 1.90585 1.92176 1.94661 1.93708 1.89005 1.88336 1.88301 2.11898 2.09418 2.06993 2.10889 2.10716 2.06709 2.10652 2.11249 2.06414 2.11739 2.10683 2.05895 2.18912 2.02834 2.06573 2.16724 2.01208 2.10387 2.07893 2.11978 2.08447 2.08760 2.07579 2.11979 2.10930 2.07929 2.09460 2.10348 2.08385 2.09585 2.05736 2.17369 2.05205 2.08319 2.10003 2.09997 2.09737 2.05580 2.13001 2.12110 2.04201 2.12008 2.07129 2.08448 2.12741 2.06382 2.12704 2.09232 2.07198 2.13075 2.08045 3.11945 1.01591 -1.08511 -0.00037 3.13956 1.64443 -0.45491 -2.48907 -1.50896 2.67488 0.64072 1.63208 -0.49284 -2.49016 -1.49761 2.66066 0.66333 -3.06253 0.07856 0.06656 -3.07553 -3.12508 0.01129 -3.12878 -3.08416 0.07101 -3.13736 0.00407 0.00474 -3.13701 -1.24890 0.84595 2.95687 0.85371 2.94857 -1.22370 2.87484 -1.31349 0.79743 -3.12872 1.05571 -1.04449 -1.03778 -3.13653 1.04645 1.00811 -1.09064 3.09234 -3.14074 0.01539 0.00133 -3.12572 -3.13823 0.01302 0.00289 -3.12905 -0.00329 -3.13619 3.12396 -0.00894 -0.00519 -3.13993 3.12697 -0.00777 -3.13898 0.00105 -0.00585 3.13419 -3.13982 0.00319 -0.00491 3.13810 -3.14140 -0.00138 0.00193 -3.14123 -3.14094 0.00049 -0.00094 3.14049 -0.00142 3.13937 -3.14147 -0.00069 -0.00060 -3.14096 3.14116 0.00080 -0.00009 3.14084 -3.14087 0.00006 0.00111 -3.13982 3.14146 0.00053 0.01663 -3.12897 -3.13758 0.00000 3.12742 -0.01322 -0.00063 -3.14126 3.13848 -0.00284 0.00081 -3.14051 0.00042 -3.14001 3.14101 0.00058 3.14038 -0.00148 -0.00104 3.14028 -3.14098 -0.00052 0.00044 3.14090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.010871 0.001433 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.216145e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 4 5 5 5 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 28 29 30 26 12 19 8 8 9 10 11 7 18 24 28 12 31 32 13 33 34 14 15 35 36 37 38 39 16 40 17 41 18 42 18 43 20 21 22 44 23 45 25 46 25 47 26 27 48 29 30 49 29 30 50 51 1.8141 1.4697 1.4109 1.2945 1.2941 1.4743 1.4854 1.3902 1.3238 1.4049 1.419 1.4754 1.5371 1.1044 1.1048 1.5453 1.1027 1.1043 1.4431 1.4392 1.1078 1.1105 1.1053 1.1038 1.1051 1.3931 1.0928 1.3976 1.093 1.4319 1.0944 1.4252 1.0952 1.4162 1.4162 1.4151 1.0941 1.4088 1.0945 1.4114 1.0957 1.417 1.0955 1.4281 1.4306 1.0948 1.4015 1.3991 1.0938 1.4125 1.4164 1.0922 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 9 9 10 7 6 3 3 4 5 5 5 12 12 31 5 5 5 13 13 33 5 5 14 2 2 2 9 9 35 10 10 10 37 37 38 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 20 19 19 22 19 19 23 20 20 25 21 21 25 7 7 26 22 22 23 1 1 24 24 24 30 8 8 29 26 26 28 27 27 28 2 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 27 27 27 28 28 28 29 29 29 30 30 30 19 10 11 11 18 24 4 28 28 12 31 32 31 32 32 13 33 34 33 34 34 14 15 15 9 35 36 35 36 36 37 38 39 38 39 39 16 40 40 17 41 41 18 42 42 18 43 43 16 17 17 20 21 21 22 44 44 23 45 45 25 46 46 25 47 47 26 27 27 23 48 48 24 29 29 30 49 49 29 30 30 28 50 50 28 51 51 117.7612 116.3556 121.4471 122.1936 114.7181 113.6906 123.9055 117.8995 118.195 114.0401 108.3343 110.1973 108.0024 109.1613 106.8327 113.1194 106.9584 109.2175 110.3879 110.734 106.1203 121.0191 121.5914 117.3895 106.5572 110.225 109.8684 110.9949 109.9711 109.196 110.1089 111.5326 110.9863 108.2919 107.9084 107.8887 121.4094 119.9885 118.597 120.8309 120.7315 118.4353 120.6947 121.0371 118.2664 121.3171 120.7121 117.9698 125.4265 116.2157 118.3578 124.1746 115.2834 120.5419 119.1145 121.4557 119.4297 119.6108 118.934 121.4551 120.8539 119.1346 120.0114 120.5207 119.396 120.0833 117.881 124.5395 117.5749 119.358 120.3227 120.3193 120.1688 117.7908 122.04 121.5293 116.9999 121.4708 118.6773 119.4316 121.8911 118.2485 121.8703 119.8812 118.7161 122.0827 119.2012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 12 12 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 18 7 7 6 6 3 3 4 4 5 5 5 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 5 5 15 15 5 5 14 14 11 11 40 40 11 11 41 41 14 14 42 42 15 15 43 43 2 2 21 21 2 2 20 20 19 19 44 44 19 19 45 45 20 20 46 46 21 21 47 47 7 7 27 27 7 7 26 26 1 1 24 24 24 24 49 49 8 8 30 30 8 8 29 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 12 12 12 19 19 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 7 18 18 24 24 28 28 28 28 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 9 35 36 20 21 12 31 32 12 31 32 13 33 34 13 33 34 14 15 14 15 24 16 17 26 27 29 30 29 30 2 35 36 2 35 36 2 35 36 37 38 39 37 38 39 37 38 39 16 40 16 40 17 41 17 41 18 42 18 42 18 43 18 43 6 17 6 17 6 16 6 16 22 44 22 44 23 45 23 45 25 46 25 46 25 47 25 47 23 48 23 48 22 48 22 48 1 29 1 29 30 49 30 49 28 50 28 50 28 51 28 51 26 50 26 50 27 51 27 178.7774 58.2549 -62.1244 -0.0531 179.8553 94.2217 -26.0649 -142.6136 -86.4593 153.2541 36.7054 93.5109 -28.2385 -142.6761 -85.8026 152.4481 38.0104 -175.4587 4.5114 3.8202 -176.2097 -179.0315 0.6541 -179.2586 -176.6335 4.1663 -179.7577 0.2328 0.2693 -179.7402 -71.5354 48.4911 169.4334 48.937 168.9636 -70.0942 164.7389 -75.2345 45.7077 -179.2549 60.4953 -59.8378 -59.4521 -179.7018 59.965 57.7683 -62.4814 177.1854 -179.9531 0.8815 0.0756 -179.0898 -179.8039 0.7515 0.1672 -179.2774 -0.1886 -179.6887 178.9881 -0.512 -0.2996 -179.9051 179.1576 -0.4479 -179.8507 0.0603 -0.337 179.574 -179.897 0.1838 -0.2811 179.7998 -179.987 -0.0786 0.1092 -179.9825 -179.9656 0.0255 -0.0535 179.9375 -0.0796 179.8731 -179.9899 -0.0372 -0.0332 -179.964 179.976 0.0452 -0.0053 179.9571 -179.9576 0.0048 0.0624 -179.9 179.9927 0.0303 0.9855 -179.2529 -179.7579 0.0037 179.1632 -0.7814 -0.0391 -179.9837 179.8122 -0.1697 0.0452 -179.9367 0.0238 -179.9091 179.9659 0.033 179.9285 -0.0893 -0.0618 179.9204 -179.9622 -0.0273 0.028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403.7133999999997 AuxInfo=1/0/N:13,10,25,22,23,20,21,16,17,14,15,30,27,9,12,29,18,11,28,19,26,24,1,6,7,5,8,3,4,2/E:(4,5)(6,7)(8,9)(10,11)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,28.1,29.1/rA:51ClOO1O1NN2N2NCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s4;s5;s5;s5;s2s9;s10;s11;s11;s14;s15;s6s16s17;s2;s19;s19;s20;s21;s7;s22s23;s1s24;s24;s8;s26s28;s27s28;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s15;s16;s17;s20;s21;s22;s23;s25;s27;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2573775 0.0476921 0.0448769 -14.08198 -14.07819 -14.01661 -9.99269 -9.98134 -9.97595 -9.96454 -9.95773 -9.94982 -9.94752 -9.94546 -9.94456 -9.94279 -9.92951 -9.92781 -9.91327 -9.91116 -9.90764 -9.90751 -9.90469 -9.90421 -9.90414 -9.90237 -9.90016 -9.88399 -9.21296 -7.03864 -7.02474 -7.02408 -1.14780 -1.02242 -0.99738 -0.97699 -0.87980 -0.86752 -0.82012 -0.80772 -0.78872 -0.77465 -0.73521 -0.72612 -0.70899 -0.69703 -0.68876 -0.68798 -0.67587 -0.65358 -0.62041 -0.60033 -0.59808 -0.57369 -0.56399 -0.55838 -0.54653 -0.54076 -0.52648 -0.50927 -0.50233 -0.49417 -0.49167 -0.48788 -0.47408 -0.46683 -0.44482 -0.44138 -0.43806 -0.43672 -0.43311 -0.42892 -0.42111 -0.41699 -0.40808 -0.40437 -0.39880 -0.39708 -0.39127 -0.38402 -0.38241 -0.37482 -0.36984 -0.36492 -0.35799 -0.35072 -0.34639 -0.33737 -0.33358 -0.33119 -0.32603 -0.32463 -0.31864 -0.31048 -0.30529 -0.29737 -0.29378 -0.27538 -0.27173 -0.26870 -0.26333 -0.25669 -0.24831 -0.23716 -0.23612 -0.23388 -0.21251 -0.20196 -0.16522 -0.13620 -0.12398 -0.07350 -0.04571 -0.04320 -0.04019 -0.02729 -0.01946 -0.00724 0.05568 0.06555 0.07568 0.08186 0.08545 0.08595 0.09474 0.09698 0.10618 0.11038 0.11192 0.11710 0.11797 0.12140 0.12420 0.13163 0.13567 0.13799 0.13874 0.14187 0.15063 0.15147 0.15671 0.15884 0.16465 0.17510 0.17766 0.18038 0.18376 0.18981 0.19267 0.19857 0.19902 0.20584 0.20725 0.21078 0.21179 0.21795 0.22303 0.22411 0.24003 0.24487 0.24890 0.25747 0.26322 0.26945 0.27194 0.27736 0.28380 0.28758 0.28992 0.29185 0.29439 0.30172 0.30241 0.30595 0.31274 0.31771 0.32335 0.32441 0.32856 0.33049 0.33263 0.33367 0.34121 0.34337 0.34372 0.35145 0.35667 0.35981 0.36539 0.36717 0.36808 0.37024 0.37785 0.38243 0.38624 0.39067 0.39418 0.39470 0.39658 0.40135 0.40282 0.41192 0.41349 0.41670 0.42757 0.43024 0.43103 0.43453 0.44343 0.44582 0.44960 0.45738 0.46339 0.47733 0.48394 0.49082 0.49530 0.49899 0.50191 0.51002 0.51202 0.52005 0.52709 0.53227 0.53549 0.54325 0.55380 0.56321 0.57499 0.58262 0.59693 0.60774 0.61066 0.61406 0.62039 0.63072 0.63805 0.64581 0.64785 0.65161 0.65816 0.66849 0.67023 0.67623 0.68072 0.68256 0.69512 0.71161 0.71531 0.72416 0.73220 0.74008 0.75312 0.77761 0.78239 0.78919 0.82686 0.82939 0.83378 0.85659 0.86177 0.87895 0.88822 0.89899 0.90287 0.90822 0.91362 0.92144 0.93707 0.94370 0.94602 0.96641 0.97161 0.98983 0.99385 0.99453 1.00143 1.01548 1.02210 1.02994 1.04272 1.05951 1.06943 1.08209 1.09996 1.10744 1.12216 1.12861 1.13705 1.14685 1.15283 1.16102 1.17475 1.19439 1.19910 1.21202 1.23422 1.24435 1.27715 1.28436 1.30952 1.33349 1.34747 1.37531 1.40788 1.42328 1.47898 1.49160 1.49650 1.51165 1.55756 1.59303 1.78263 1.80561 5.85655 5.88557 5.90292 8.84366 22.24152 22.27864 22.31729 22.50709 22.51133 22.53201 22.53415 22.55049 22.55863 22.57549 22.57742 22.61750 22.62740 22.64340 22.65748 22.66328 22.67207 22.68010 22.73077 22.76652 22.79105 22.81217 31.34280 31.43557 31.51357 31.57773 41.46264 41.57318 41.58094 217.76143 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 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0.00396 0.00889 -0.01218 -0.01444 0.04952 0.01557 0.00387 -0.01408 0.00803 -0.00586 0.01168 0.04937 -0.00144 -0.01068 -0.00189 0.01815 0.02967 -0.01021 -0.03289 0.02666 -0.01574 0.00680 -0.01621 -0.02523 -0.02116 -0.01440 -0.10346 -0.03515 -0.00351 -0.01305 -0.02885 -0.01528 0.01383 -0.03891 -0.00168 0.03115 -0.02103 0.04027 -0.00538 -0.02982 0.06108 -0.01403 -0.03584 0.01254 0.00222 -0.00430 -0.07960 0.01305 -0.04734 -0.03794 -0.00387 0.00517 -0.02559 -0.01602 -0.04885 -0.01224 -0.03901 0.03195 -0.08578 0.07352 0.00446 0.01631 0.00113 -0.00595 0.02281 0.00162 0.00530 0.01463 0.03670 -0.00846 0.00743 -0.03825 -0.03074 -0.02481 0.07341 -0.00853 0.03265 -0.00204 -0.03294 0.00673 -0.01533 -0.06757 0.06059 0.00478 -0.00807 -0.00127 0.02466 -0.01418 -0.01900 -0.00642 -0.01509 0.00205 -0.08520 -0.05875 -0.01065 -0.00161 0.01999 0.00287 -0.02070 -0.03500 0.00505 0.01202 -0.00224 0.03971 -0.02296 0.00245 0.07141 -0.02227 -0.03765 -0.09557 0.07686 0.08577 -0.03154 -0.02137 -0.23343 -0.28347 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-0.00033 0.00167 -0.00089 0.00078 0.00140 -0.00353 0.00039 0.00112 0.00090 0.00135 -0.01662 0.00236 0.00343 -0.00050 -0.00449 -0.00448 -0.00342 -0.00348 -0.01368 -0.00064 -0.00049 -0.00125 0.01183 0.01015 0.01205 -0.02195 -0.01893 0.00384 0.01885 0.01864 0.00858 0.00376 -0.00204 0.00117 -0.05293 0.01827 0.00310 0.01394 -0.07166 0.01087 0.00827 -0.01538 -0.08220 -0.01210 -0.01244 0.00129 -0.00528 -0.00222 -0.06586 0.05263 0.01757 -0.00459 0.09720 -0.00001 0.03834 0.02067 -0.00469 0.01529 -0.00271 -0.02215 -0.01462 -0.00180 0.00144 -0.00641 -0.00379 0.00058 0.03517 0.01426 -0.00477 0.00951 0.00253 0.00053 0.03534 0.00238 -0.00193 0.00836 -0.06431 0.01418 0.02190 0.01979 -0.00235 -0.00057 0.03546 -0.09096 -0.01843 -0.00633 -0.01690 -0.16157 -0.81799 0.26330 -0.08248 -0.06165 0.05473 -0.04636 -0.08852 0.08950 0.06861 -0.10960 0.06602 0.01358 0.00333 0.21687 -0.09628 0.01949 0.21839 0.00351 -0.03194 0.05669 0.03210 -0.06462 -0.00214 0.11264 0.48222 -0.48815 -0.02843 0.06132 -0.01673 -0.15131 -0.29802 0.54159 0.35472 -0.02357 -0.58477 0.24870 -0.14109 0.08575 0.71003 0.03737 -0.17490 -0.05180 0.44659 0.32469 -0.23494 -0.36437 0.45298 -0.20459 0.09389 -0.35367 -0.20169 -0.25313 -0.21427 -1.51611 -0.74664 0.06801 -0.34089 -1.19730 -0.88770 0.71176 -0.80783 -0.02187 0.28736 -0.28458 0.31261 0.03498 -0.21163 0.12197 -0.42736 0.00590 0.02954 -0.00410 -0.28807 -0.23005 -0.10170 -0.44968 -0.46422 -0.20917 -0.11072 -0.23390 -0.14502 -0.60313 -0.03309 -0.46902 0.18275 -0.92836 1.31170 0.30240 0.28844 0.23449 0.41188 -0.22609 -0.00204 0.00739 0.15164 0.08040 -0.01955 -0.14292 -0.44991 -0.25810 -0.01349 0.57857 -0.10728 0.87065 0.10123 0.53071 0.02305 -0.78116 -1.30896 0.98446 -1.75484 0.15816 0.64544 0.27904 -0.13974 -0.22722 -0.93644 -0.41815 0.19837 -1.49467 -0.72327 0.36003 0.01737 0.45964 -0.09931 -0.07518 0.15956 -0.47692 -0.40182 0.54065 -0.34464 -0.14211 -0.07555 -0.10039 0.64932 0.97172 -0.28246 -0.15786 -0.51260 -0.83380 -0.13958 0.56884 0.83236 0.17975 0.09055 -0.03957 0.01138 -0.12803 -1.30611 -0.13175 0.58827 0.25222 -0.56839 1.01588 0.03745 -0.53179 -1.64902 -0.06357 0.04560 -0.62563 0.02041 0.21644 -0.33620 -0.03569 -0.15064 -0.01700 0.26716 -0.02128 -1.36778 -0.84109 0.07979 -1.12331 -1.93634 0.78087 -0.05486 0.28450 1.36890 -0.29687 -0.05284 -0.50677 -0.85263 -0.14998 1.00871 -2.95821 -0.57977 0.15852 0.36545 0.25077 0.36218 0.25717 0.03655 -0.00950 0.00213 0.05725 0.00028 -0.06182 -0.08328 0.00105 0.01261 -0.09571 0.16954 0.00250 0.01089 -0.02548 -0.00170 -0.03407 0.00241 -0.00437 -0.02358 0.00090 -0.00544 -0.00489 0.04182 0.00099 -0.01629 0.07440 -0.00021 -0.01727 -0.06005 -0.04577 -0.02258 0.00200 0.03679 -0.00128 0.01301 -0.01124 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 7.4691 0.8831 -1.7917 7.7316 -240.6370 -178.5412 -163.2598 -0.8122 -1.1964 2.5168 -46.4910 15.6048 30.8862 -0.8122 -1.1964 2.5168 633.3627 -70.4593 -63.7395 57.6001 104.0240 -11.2649 54.6492 -8.4939 -8.6150 -6.3620 -32435.0187 -3624.4644 -1735.9027 -614.8446 84.2339 -170.4588 -50.9308 205.4215 -44.3297 -4677.0451 -4241.1496 -882.0303 -107.8827 65.0399 -52.4634 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403.7133999999997 AuxInfo=1/0/N:13,10,25,22,23,20,21,16,17,14,15,30,27,9,12,29,18,11,28,19,26,24,1,6,7,5,8,3,4,2/E:(4,5)(6,7)(8,9)(10,11)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,28.1,29.1/rA:51ClOO1O1NN2N2NCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s4;s5;s5;s5;s2s9;s10;s11;s11;s14;s15;s6s16s17;s2;s19;s19;s20;s21;s7;s22s23;s1s24;s24;s8;s26s28;s27s28;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s15;s16;s17;s20;s21;s22;s23;s25;s27;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2934523 0.0374025 0.0354623 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= 318 319 319 319 321 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 25651 NPrTT= 130997 LenC2= 17339 LenP2D= 52168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 4.12D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 313 313 313 313 313 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1753.13344477131 -1753.27917220904 -0.145727437734 -1751.39146100508 1.887711203955 -1753.49981261113 -2.108351606049 -1752.03629260934 1.463520001796 -1753.60983464901 -1.573542039670 -1753.67402003367 -0.064185384664 -1753.68542843021 -0.011408396545 -1753.70838411819 -0.022955687977 -1753.71061698521 -0.002232867023 -1753.71131687639 -0.000699891179 -1753.71138242394 -0.000065547549 -1753.71140801558 -0.000025591636 -1753.71130152714 0.000106488437 -1753.71130713244 -0.000005605304 -1753.71130464886 0.000002483588 -1753.71131134232 -0.000006693465 -1753.71131287636 -0.000001534043 -1753.71131296768 -0.000000091318 -1753.71131297266 -0.000000004982 -1753.71131297300 -0.000000000340 -1753.71131297313 -0.000000000125 -1753.71131297306 0.000000000066 -1753.71131297 23 1.748518191095e+03 -9.636885539882e+03 3.370280888394e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390352 IEndB= 390352 NGot= 939524096 MDV= 939273235 LenX= 939273235 LenY= 939150294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.93856830e+00 3.47429220e-01 -7.04909411e-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 49 50 51 17 8 8 8 7 7 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 0.018112934 0.010378440 0.033675855 0.008906940 0.023759601 0.021318616 -0.014838081 -0.012704204 -0.047877358 -0.021204265 0.007057237 0.047100494 -0.019229403 -0.004750332 -0.004827843 -0.000648816 0.036976880 -0.007924432 -0.009673936 -0.038743158 0.010069981 -0.002842545 -0.000216601 0.000747284 0.015899258 0.004835207 0.011709945 0.011993799 0.006329335 0.000273773 0.046586273 0.006570727 -0.000193352 -0.007768219 0.005637730 -0.029383359 0.000399617 0.011640927 0.009894569 -0.017967963 0.001364327 0.017347391 -0.016592166 -0.006966364 -0.016940736 0.000541641 0.003066834 0.008061584 0.000533670 0.000217677 -0.007759884 0.024915093 0.013896752 -0.003284034 -0.000900283 -0.003721747 -0.006148790 -0.002588759 -0.015981982 -0.015167456 0.005267318 0.007236470 0.016517206 -0.000889616 -0.006577229 -0.003913943 0.002626659 -0.000365180 0.007263982 -0.007278399 -0.010129511 -0.002131075 -0.000706364 -0.016240149 0.003628074 -0.021714878 -0.009694743 -0.017016560 -0.008380167 -0.004530210 -0.007476502 0.026142459 0.003730318 -0.000133250 -0.002704230 0.002178547 0.015520165 0.003606785 -0.004266863 -0.019278652 0.005393279 0.003216310 0.001621484 -0.006481061 -0.001931678 -0.004602549 0.002767312 -0.005355446 -0.004602733 -0.006075717 -0.004202413 0.003586516 -0.003952252 -0.005956064 0.001181499 0.002691677 -0.002539519 -0.010943187 0.003719025 0.004136425 0.006789903 -0.006737767 0.001078169 0.000328235 0.002610848 0.002473360 -0.004827485 0.006241680 0.001209027 0.002149885 0.006302768 0.000135011 -0.002717454 -0.004245123 0.000164319 0.003867367 -0.003801464 -0.001400932 -0.004274568 -0.000781373 0.004590557 -0.004532704 0.000507075 0.006219353 0.001794602 -0.001077323 -0.004332930 -0.004593046 0.000924745 -0.000673993 0.006128845 -0.000261944 -0.006091660 0.001940791 0.004666234 0.000221692 -0.002239050 -0.005046937 -0.000118395 0.001191744 -0.006968037 -0.000829933 -0.000919791 0.047877358 0.012171136 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1752.95068148959 -1753.23999230075 -0.289310811162 -1752.01634002132 1.223652279430 -1753.66395162478 -1.647611603456 -1753.51823656021 0.145715064568 -1753.64966812296 -0.131431562753 -1753.76975750004 -0.120089377079 -1753.75690078599 0.012856714055 -1753.77616026071 -0.019259474726 -1753.78650262528 -0.010342364572 -1753.78663646438 -0.000133839101 -1753.78664960311 -0.000013138728 -1753.78656400885 0.000085594259 -1753.78657176255 -0.000007753692 -1753.78656527761 0.000006484939 -1753.78657289971 -0.000007622104 -1753.78657374321 -0.000000843504 -1753.78657383132 -0.000000088106 -1753.78657384084 -0.000000009515 -1753.78657384187 -0.000000001033 -1753.78657384191 -0.000000000042 -1753.78657384190 0.000000000013 -1753.78657384 22 1.746309139967e+03 -9.383261451643e+03 3.245071210210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390352 IEndB= 390352 NGot= 939524096 MDV= 939273235 LenX= 939273235 LenY= 939150294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 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 O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.705890 -18.811970 -18.789641 -18.789552 -14.200856 -14.059685 -14.045408 -14.036184 -9.982974 -9.981545 -9.981012 -9.980245 -9.973007 -9.970247 -9.962848 -9.955789 -9.942862 -9.938189 -9.933435 -9.928441 -9.927673 -9.926568 -9.926414 -9.923963 -9.922231 -9.921830 -9.921032 -9.917729 -9.914234 -9.910616 -9.184747 -7.010835 -6.996943 -6.995933 -1.097794 -0.987882 -0.943880 -0.942396 -0.903005 -0.830524 -0.797387 -0.788244 -0.781168 -0.753892 -0.737851 -0.718883 -0.703026 -0.694908 -0.691587 -0.688824 -0.677798 -0.653419 -0.620273 -0.609269 -0.582321 -0.572782 -0.566488 -0.561615 -0.550948 -0.534337 -0.522826 -0.509229 -0.495539 -0.490444 -0.479842 -0.469606 -0.458739 -0.452906 -0.452525 -0.443451 -0.435231 -0.424194 -0.419251 -0.418686 -0.412811 -0.407797 -0.404728 -0.402054 -0.399265 -0.395851 -0.391501 -0.390220 -0.389021 -0.377876 -0.372543 -0.368327 -0.361058 -0.350759 -0.349684 -0.340689 -0.336520 -0.335238 -0.329068 -0.326667 -0.323211 -0.310502 -0.301025 -0.299207 -0.293047 -0.284129 -0.269514 -0.258553 -0.250192 -0.247263 -0.245959 -0.240964 -0.234146 -0.228400 -0.210765 -0.191755 -0.185061 -0.139385 -0.108225 -0.059246 -0.057001 -0.052316 -0.040401 -0.031911 -0.019172 -0.007543 0.025086 0.049319 0.059934 0.065709 0.074263 0.075356 0.085578 0.087381 0.089481 0.092052 0.096596 0.101275 0.106626 0.108543 0.118672 0.122473 0.123316 0.130437 0.136454 0.136822 0.138686 0.142148 0.145519 0.149623 0.151316 0.157056 0.158760 0.165005 0.165438 0.173102 0.175298 0.183964 0.187319 0.189300 0.194863 0.198752 0.205100 0.210091 0.213686 0.220130 0.231766 0.236027 0.241660 0.248880 0.254009 0.256885 0.261077 0.266581 0.270657 0.274310 0.276526 0.283314 0.284766 0.293929 0.298261 0.301682 0.304785 0.315801 0.317373 0.319849 0.321921 0.324953 0.325251 0.330919 0.337497 0.339773 0.344580 0.349124 0.349931 0.351805 0.357372 0.358184 0.361730 0.366432 0.371653 0.374388 0.379767 0.382765 0.384484 0.387090 0.390416 0.394700 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1.583755 1.756613 1.790353 5.876542 5.912255 5.921748 8.834491 22.236351 22.265345 22.274292 22.479120 22.503947 22.515664 22.522475 22.540114 22.552138 22.560179 22.562499 22.584853 22.608136 22.617213 22.626741 22.628415 22.656853 22.689264 22.713375 22.754328 22.755885 22.762044 31.353290 31.485160 31.533021 31.587341 41.457827 41.547255 41.566261 217.738111 137.016888 29.116026 29.116855 29.117022 22.046868 22.046535 22.045497 22.045365 15.958292 15.957123 15.955402 15.957132 15.954587 15.956932 15.954266 15.958539 15.954102 15.953402 15.954207 15.954133 15.954257 15.954367 15.954286 15.954047 15.955961 15.955023 15.956343 15.954780 15.956193 15.957053 21.398338 20.478850 20.497528 20.498461 2.490227 2.513176 2.063358 2.815554 1.830456 1.761749 1.593892 1.546828 2.313490 1.904749 1.536268 1.725833 1.659201 1.677872 1.635172 2.049373 1.772035 1.784118 1.741631 1.621760 1.707935 1.542386 1.595684 1.529645 1.583140 1.667593 1.627197 1.295608 1.341775 1.547227 1.760817 1.638042 1.691697 1.466587 1.465990 1.472242 1.303765 1.639048 1.814527 1.273616 1.494029 1.399903 1.256573 1.379985 1.499987 1.607242 1.216096 1.222682 1.427032 1.286572 1.493200 1.401701 1.136252 1.128329 1.282239 1.407821 1.553102 1.418457 1.286772 1.448124 1.584294 1.655425 1.859262 1.706187 1.515186 1.397929 2.395998 2.401943 1.142275 2.389597 1.477955 1.133876 1.790001 2.584572 1.641099 1.673903 2.013052 2.122356 2.217706 1.516835 1.384296 1.372723 1.575289 1.818966 2.751989 1.937877 1.896089 1.365530 1.251891 1.625112 1.511987 2.797532 1.321363 1.466425 1.605725 1.607939 1.510615 1.543081 1.556946 1.448127 1.164891 1.670501 1.206747 1.190568 1.667887 1.208160 1.537762 1.523570 1.477847 1.451349 1.669880 1.460391 1.422210 1.849820 1.877558 1.682197 1.666272 1.577278 1.818378 1.548797 1.383335 1.712821 1.098910 1.820863 1.266765 1.744019 1.817886 1.309441 1.317934 1.425287 1.962256 1.300995 1.813847 1.383967 1.564873 1.511464 1.901539 1.797952 1.321698 1.907890 1.567282 1.580304 1.633487 1.686213 1.430719 1.616415 1.355995 1.674116 1.568447 1.555330 1.686933 1.561845 1.563008 1.603358 1.961412 1.859804 2.134664 1.920627 1.962429 1.909971 1.592689 1.622600 1.700950 1.815614 1.918862 1.849491 1.966757 2.018796 1.790291 1.939957 1.716210 2.248437 1.689681 2.064098 2.159472 2.169333 2.118972 2.259775 2.052924 2.247533 2.121645 2.149916 1.697012 2.076942 2.262950 1.979824 1.645558 2.151823 1.717697 1.753279 2.145012 2.097998 2.540452 2.610065 2.162191 2.407855 2.296275 2.430536 2.224610 2.956421 3.074453 2.156575 2.690782 3.120797 2.626657 2.112159 2.074584 2.442354 1.959738 2.493541 2.025453 2.343143 2.376167 2.631208 2.592432 2.429811 2.984925 2.542932 2.440006 2.419784 2.314027 2.263999 2.488562 2.741519 2.446460 2.553970 2.437359 2.875035 2.854409 2.862646 2.814043 2.872646 2.904940 2.817423 2.836472 2.585688 2.865103 2.882774 2.781277 2.850204 2.818821 2.861626 2.857354 2.958510 2.818849 2.988239 2.969773 3.011634 2.913982 2.717174 2.781905 2.754367 2.965830 2.916720 2.740871 2.688196 2.590927 2.688809 2.832480 2.763868 2.761689 3.048302 2.780878 2.737774 2.786192 2.831935 2.780833 2.799321 2.753347 2.848583 3.335671 3.529078 3.125420 2.952889 3.094690 3.678979 3.025436 4.352435 4.623665 4.210428 5.363275 5.405824 16.517706 16.581513 16.510230 34.870299 57.411565 57.408614 57.413002 57.407746 57.407361 57.405494 57.409824 57.406289 57.405920 57.407673 57.408807 57.384210 57.390269 57.391905 57.396210 57.386139 57.395595 57.399481 57.400697 57.383890 57.381338 57.383254 80.067124 80.090541 80.071556 80.041219 105.851989 105.841759 105.838409 561.954778 1.746309139967D+03 PT23018.800S Tue Sep 5 11:14:38 2017 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74382 1.22403 0.97460 1.00959 1.09209 0.92258 1.80037 1.80116 1.78700 0.22686 0.22740 0.22803 0.90020 0.90375 0.72961 0.86442 0.92191 0.60379 1.13218 0.85951 0.93343 0.89224 1.22091 1.09410 1.16894 0.39223 0.27716 0.29456 1.13267 0.85888 0.98571 0.92017 1.28590 1.03392 1.00052 0.39605 0.35055 0.23548 1.13267 0.85888 0.98562 0.92015 1.23637 1.05979 1.02452 0.36896 0.36474 0.24817 1.15903 0.83120 0.80446 0.71305 0.94431 1.22264 0.94960 0.04565 0.42883 0.04418 1.15996 0.82994 0.91219 0.85977 1.08772 0.99571 0.77082 0.18362 0.02858 0.24162 1.15995 0.82995 0.90994 0.85052 1.04435 1.00449 0.81254 0.15633 0.03937 0.24916 1.15952 0.83051 0.89775 0.58180 1.02631 0.98383 0.96325 0.17524 0.29255 0.06269 1.17423 0.81415 0.72924 0.67203 0.91128 0.90348 0.85856 0.19412 0.11793 0.14407 1.17424 0.81426 0.73479 0.61935 0.92988 0.89712 0.84021 0.20077 0.07414 0.12778 1.17436 0.81404 0.76987 0.26382 0.83952 0.81067 0.95144 -0.10320 0.16003 -0.19685 1.17432 0.81412 0.74574 0.59702 0.88665 0.92715 0.81268 0.14640 0.08518 0.09092 1.17421 0.81430 0.72654 0.67263 0.93339 0.87334 0.92345 0.24226 0.11114 0.21825 1.17425 0.81407 0.74714 0.51284 0.92292 0.81796 0.92562 0.04669 0.25998 0.13303 1.17424 0.81409 0.74588 0.50888 0.92506 0.82237 0.92135 0.06135 0.26563 0.12032 1.17433 0.81400 0.74932 0.56135 0.93074 0.78520 0.92074 0.14681 0.23358 0.13455 1.17433 0.81401 0.74879 0.55476 0.92612 0.78906 0.92224 0.13991 0.24776 0.14035 1.17420 0.81387 0.76415 0.32941 0.83117 0.87140 0.94718 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74384 1.22401 0.97477 1.00993 1.09299 0.92123 1.80242 1.79778 1.78713 0.22713 0.22805 0.22861 0.92149 0.85620 0.72381 0.93169 0.88078 0.66374 1.13232 0.85937 0.94128 0.91448 1.16499 1.10747 1.16078 0.33847 0.32677 0.34250 1.13276 0.85883 0.99075 0.92984 1.32955 1.00770 0.94857 0.43544 0.33579 0.24641 1.13276 0.85883 0.99073 0.92983 1.17106 1.08020 1.03481 0.35018 0.37420 0.29231 1.15914 0.83110 0.81333 0.73005 0.95381 1.16074 0.96434 0.03870 0.39539 0.08496 1.15994 0.82999 0.90180 0.84097 0.93741 0.84463 1.06305 0.06336 0.27883 0.18061 1.15992 0.82999 0.89926 0.84854 0.91033 0.88587 1.05334 0.06127 0.28001 0.17213 1.15966 0.83047 0.89363 0.64757 1.00036 0.96310 0.94642 0.17396 0.26566 0.10177 1.17427 0.81416 0.72904 0.68455 0.89073 0.90107 0.85979 0.16952 0.12104 0.15168 1.17431 0.81425 0.73438 0.64522 0.93836 0.88822 0.80932 0.20513 0.07900 0.11254 1.17444 0.81407 0.77086 0.32813 0.83889 0.79174 0.92758 -0.09106 0.13683 -0.13939 1.17440 0.81414 0.74600 0.62337 0.85619 0.91884 0.81318 0.11947 0.09744 0.09746 1.17424 0.81438 0.72576 0.68374 0.93042 0.85457 0.92410 0.23030 0.10593 0.21714 1.17432 0.81405 0.74734 0.54366 0.91525 0.81723 0.90175 0.03015 0.25025 0.12989 1.17430 0.81412 0.74552 0.52552 0.92696 0.82295 0.89184 0.07360 0.25184 0.10599 1.17439 0.81398 0.75476 0.57283 0.93640 0.75335 0.91646 0.05620 0.18810 0.14400 1.17442 0.81396 0.75634 0.57235 0.92319 0.75969 0.91652 0.07612 0.21644 0.16081 1.17434 0.81405 0.76686 0.35022 0.85279 0.83134 0.91358 0.00760 0.19127 -0.04362 1.17447 0.81405 0.77835 0.28305 0.83372 0.78327 0.91188 0.05757 0.00068 -0.02856 1.17432 0.81418 0.74794 0.51926 0.86178 0.89261 0.88322 0.22086 0.03145 0.20323 1.17435 0.81413 0.74995 0.54715 0.83486 0.92315 0.86978 0.16453 0.13849 0.17106 1.17443 0.81412 0.75531 0.53602 0.82049 0.90659 0.87237 0.12010 0.11091 0.11001 1.17443 0.81417 0.75792 0.51446 0.83061 0.89219 0.87657 0.19505 -0.01985 0.15910 1.17440 0.81393 0.77212 0.33724 0.86574 0.81364 0.89481 -0.01614 0.15475 -0.09074 1.17440 0.81420 0.75325 0.52966 0.83621 0.91484 0.85980 0.17273 0.12988 0.06880 1.17448 0.81386 0.74169 0.73905 0.93668 0.80918 0.79038 0.05973 0.19099 -0.00301 1.17436 0.81406 0.75421 0.54824 0.93703 0.78376 0.89536 0.03075 0.18549 0.12343 1.17439 0.81400 0.76957 0.35884 0.78436 0.85874 0.93102 -0.07175 0.13695 -0.16511 1.17435 0.81402 0.75364 0.54907 0.92799 0.79143 0.90727 0.11619 0.18561 0.15550 1.17437 0.81404 0.75400 0.56447 0.91514 0.79250 0.91065 0.09076 0.20549 0.14470 0.51110 0.23556 0.51243 0.25539 0.51270 0.22232 0.51571 0.25583 0.51254 0.24980 0.51215 0.27192 0.50819 0.26661 0.51043 0.25078 0.50992 0.27059 0.51678 0.24572 0.51833 0.25360 0.50799 0.20553 0.51195 0.23764 0.51691 0.23700 0.51227 0.24249 0.51568 0.25698 0.51559 0.25367 0.51527 0.25271 0.50713 0.20773 0.50213 0.18837 0.50625 0.20804 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Cl O O O N N 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 -0.015589 -0.288420 -0.215645 -0.214926 -0.131548 -0.100600 -0.100649 0.017404 -0.495856 -0.400739 0.447922 -0.260486 -0.660579 -0.323884 -0.332628 -0.310478 -0.369857 0.141574 0.391515 -0.348870 -0.387465 -0.220335 -0.194652 0.280255 -0.253767 -0.253030 -0.246692 0.408990 -0.375072 -0.366139 0.253335 0.232183 0.264989 0.228455 0.237659 0.215926 0.225199 0.238787 0.219480 0.237495 0.228065 0.286482 0.250409 0.246086 0.245236 0.227337 0.230745 0.232019 0.285146 0.309500 0.285709 0.00000 5.49975533e+00 5.24496641e-01 -6.14294298e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 13.9790 1.3331 -1.5614 14.1289 -252.5347 -174.0637 -171.5888 -0.2523 -1.1660 3.7576 -53.1390 25.3320 27.8070 -0.2523 -1.1660 3.7576 1114.2364 -119.0918 -50.6674 113.9296 18.4507 55.7827 91.4725 -27.4460 -11.8119 18.9012 -42197.9200 -3306.7063 -1674.3962 429.3452 152.9471 1270.4756 -296.9019 143.0368 -328.0140 -5577.2407 -5624.0720 -838.4694 -318.4837 33.3545 491.8360 0 -1753.7865738 5.129E-9 7.405E-6 -39.5075414,18.8337427,20.6737987,-0.1875583,-0.8668813,2.7936602 C01 [X(C22H21Cl1N4O3)] 5.4997553 0.5244966 -0.6142943 @ 0.000006686 0.000003838 0.000014879 0.000013787 0.000007347 0.000005557 -0.000001115 0.000005526 -0.000009450 -0.000006224 -0.000003761 0.000002832 -0.000004882 0.000012890 0.000009858 0.000004333 -0.000007281 0.000010998 0.000000832 0.000008765 0.000000333 -0.000010621 -0.000004831 -0.000007595 -0.000001946 0.000004326 0.000002716 -0.000003150 -0.000003972 0.000001148 0.000013006 -0.000004410 0.000004306 -0.000017564 -0.000000680 -0.000003045 0.000002750 -0.000001472 0.000008409 -0.000005252 -0.000001285 0.000005991 -0.000017461 -0.000002733 -0.000001641 0.000005206 -0.000004671 0.000002910 0.000025313 0.000007329 -0.000004239 -0.000018095 0.000000071 -0.000001302 -0.000004182 -0.000012654 -0.000006509 0.000004173 -0.000001843 -0.000011137 0.000003136 -0.000001425 0.000004823 0.000004186 0.000002356 -0.000000506 -0.000000842 0.000002267 -0.000006273 0.000023227 0.000002446 0.000000067 -0.000003328 -0.000000142 -0.000009877 -0.000014219 -0.000020964 -0.000022130 -0.000012433 -0.000000585 -0.000007662 0.000028521 0.000006422 -0.000001270 -0.000001449 -0.000000629 -0.000004410 -0.000006328 -0.000003007 -0.000002672 0.000000078 -0.000006152 0.000005181 -0.000001825 0.000009677 0.000004505 -0.000002948 -0.000002580 0.000004560 -0.000001030 -0.000004449 0.000006771 0.000006513 0.000002960 -0.000003259 0.000001683 0.000007627 0.000001772 -0.000003195 -0.000005946 0.000008484 -0.000000329 -0.000004932 0.000006654 -0.000001903 0.000000149 0.000012562 0.000001955 -0.000003667 0.000003607 0.000000738 0.000008610 0.000000049 -0.000000858 -0.000002658 0.000001338 -0.000003670 0.000005907 0.000000720 0.000001013 0.000006906 0.000002179 -0.000002027 -0.000004365 -0.000000563 0.000000302 0.000005609 -0.000008995 -0.000000992 -0.000004669 -0.000004070 0.000000869 0.000001940 -0.000007869 -0.000001675 0.000004274 -0.000000509 -0.000000755 -0.000006507 -0.000001668 0.000001988 0.000005026 -0.000006559 403.7133999999997 AuxInfo=1/0/N:13,10,25,22,23,20,21,16,17,14,15,30,27,9,12,29,18,11,28,19,26,24,1,6,7,5,8,3,4,2/E:(4,5)(6,7)(8,9)(10,11)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,28.1,29.1/rA:51ClOO1O1NN2N2NCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s4;s5;s5;s5;s2s9;s10;s11;s11;s14;s15;s6s16s17;s2;s19;s19;s20;s21;s7;s22s23;s1s24;s24;s8;s26s28;s27s28;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s15;s16;s17;s20;s21;s22;s23;s25;s27;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000161687 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C22H21ClN4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 403.7133999999997 0 1 AuxInfo=1/0/N:13,10,25,22,23,20,21,16,17,14,15,30,27,9,12,29,18,11,28,19,26,24,1,6,7,5,8,3,4,2/E:(4,5)(6,7)(8,9)(10,11)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,28.1,29.1/rA:51ClOO1O1NN2N2NCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s4;s5;s5;s5;s2s9;s10;s11;s11;s14;s15;s6s16s17;s2;s19;s19;s20;s21;s7;s22s23;s1s24;s24;s8;s26s28;s27s28;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s15;s16;s17;s20;s21;s22;s23;s25;s27;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19024.inp" -scrdir="/scratch/" chk=000161687-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 000161687 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 35 16 16 16 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000212 0.000050 0.094584 0.024165 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.403689e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2638.0945366855 350 816 350 111 111 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 51 51 51 1.00e+00 60 F C22H21ClN4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403.7133999999997 AuxInfo=1/0/N:13,10,25,22,23,20,21,16,17,14,15,30,27,9,12,29,18,11,28,19,26,24,1,6,7,5,8,3,4,2/E:(4,5)(6,7)(8,9)(10,11)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,28.1,29.1/rA:51ClOO1O1NN2N2NCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s4;s5;s5;s5;s2s9;s10;s11;s11;s14;s15;s6s16s17;s2;s19;s19;s20;s21;s7;s22s23;s1s24;s24;s8;s26s28;s27s28;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s15;s16;s17;s20;s21;s22;s23;s25;s27;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2934523 0.0374025 0.0354623 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= 25651 NPrTT= 130997 LenC2= 17339 LenP2D= 52168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 4.12D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 312 312 312 312 313 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1753.23981022063 -1753.43199949988 -0.192189279258 -1753.66292893064 -0.230929430758 -1751.86483089553 1.798098035117 -1753.57146965206 -1.706638756536 -1753.67543897893 -0.103969326866 -1753.73025885184 -0.054819872911 -1753.77283628065 -0.042577428809 -1753.78397672572 -0.011140445078 -1753.78608006307 -0.002103337343 -1753.78650733708 -0.000427274017 -1753.78651423543 -0.000006898348 -1753.78660906134 -0.000094825902 -1753.78661938332 -0.000010321985 -1753.78660742248 0.000011960844 -1753.78661979685 -0.000012374374 -1753.78662080754 -0.000001010691 -1753.78662087622 -0.000000068674 -1753.78662087831 -0.000000002090 -1753.78662087854 -0.000000000236 -1753.78662087851 0.000000000035 -1753.78662088 21 1.746308763240e+03 -9.383261068509e+03 3.245071147705e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 390928 IEndB= 390928 NGot= 939524096 MDV= 939272659 LenX= 939272659 LenY= 939149718 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523232 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= 550000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.65D-14 1.00D-09 XBig12= 7.33D+03 8.12D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.65D-14 1.00D-09 XBig12= 1.71D+03 1.01D+01. 153 vectors produced by pass 2 Test12= 2.65D-14 1.00D-09 XBig12= 5.29D+00 2.52D-01. 153 vectors produced by pass 3 Test12= 2.65D-14 1.00D-09 XBig12= 6.54D-03 6.95D-03. 114 vectors produced by pass 4 Test12= 2.65D-14 1.00D-09 XBig12= 1.43D-06 1.27D-04. 24 vectors produced by pass 5 Test12= 2.65D-14 1.00D-09 XBig12= 2.21D-10 3.23D-06. 3 vectors produced by pass 6 Test12= 2.65D-14 1.00D-09 XBig12= 5.32D-14 3.68D-08. 1 vectors produced by pass 7 Test12= 2.65D-14 1.00D-09 XBig12= 1.89D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 754 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 438.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 821.406 103.298 279.970 -22.234 42.604 214.747 1946.788 335.592 599.865 -129.530 143.423 450.974 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8125.500S Tue Sep 5 11:48:48 2017 -100.70592 -18.81197 -18.78964 -18.78955 -14.20085 -14.05967 -14.04541 -14.03618 -9.98297 -9.98154 -9.98102 -9.98025 -9.97301 -9.97025 -9.96285 -9.95579 -9.94285 -9.93819 -9.93344 -9.92844 -9.92768 -9.92657 -9.92641 -9.92396 -9.92223 -9.92183 -9.92103 -9.91773 -9.91424 -9.91062 -9.18477 -7.01086 -6.99696 -6.99596 -1.09779 -0.98788 -0.94388 -0.94240 -0.90300 -0.83053 -0.79739 -0.78825 -0.78117 -0.75389 -0.73785 -0.71888 -0.70302 -0.69491 -0.69158 -0.68883 -0.67780 -0.65342 -0.62027 -0.60927 -0.58232 -0.57278 -0.56649 -0.56161 -0.55095 -0.53434 -0.52283 -0.50923 -0.49554 -0.49044 -0.47984 -0.46961 -0.45874 -0.45291 -0.45253 -0.44345 -0.43523 -0.42419 -0.41925 -0.41868 -0.41281 -0.40779 -0.40473 -0.40205 -0.39926 -0.39585 -0.39150 -0.39022 -0.38902 -0.37788 -0.37254 -0.36832 -0.36106 -0.35076 -0.34968 -0.34069 -0.33652 -0.33524 -0.32907 -0.32667 -0.32321 -0.31050 -0.30102 -0.29921 -0.29304 -0.28413 -0.26953 -0.25855 -0.25019 -0.24727 -0.24596 -0.24096 -0.23415 -0.22840 -0.21076 -0.19175 -0.18506 -0.13938 -0.10823 -0.05925 -0.05700 -0.05232 -0.04039 -0.03191 -0.01918 -0.00754 0.02510 0.04932 0.05995 0.06571 0.07428 0.07535 0.08560 0.08738 0.08948 0.09206 0.09660 0.10128 0.10664 0.10855 0.11870 0.12247 0.12334 0.13044 0.13646 0.13682 0.13869 0.14215 0.14552 0.14962 0.15132 0.15706 0.15876 0.16501 0.16544 0.17311 0.17530 0.18397 0.18734 0.18932 0.19488 0.19877 0.20512 0.21011 0.21374 0.22017 0.23178 0.23607 0.24166 0.24890 0.25401 0.25682 0.26109 0.26664 0.27066 0.27434 0.27654 0.28333 0.28480 0.29393 0.29828 0.30170 0.30479 0.31579 0.31740 0.31987 0.32195 0.32493 0.32528 0.33094 0.33750 0.33978 0.34457 0.34915 0.34994 0.35181 0.35736 0.35818 0.36174 0.36645 0.37166 0.37442 0.37977 0.38276 0.38448 0.38711 0.39043 0.39470 0.39685 0.40040 0.40330 0.40569 0.40815 0.41109 0.41589 0.42067 0.42106 0.42452 0.43028 0.44108 0.44752 0.45102 0.45703 0.46277 0.47031 0.47263 0.47883 0.48648 0.49006 0.50301 0.50914 0.52534 0.53644 0.54150 0.54733 0.56560 0.56747 0.57850 0.59013 0.59438 0.59806 0.60143 0.60448 0.60873 0.62214 0.62597 0.62666 0.63118 0.64278 0.64843 0.65024 0.67369 0.67856 0.68761 0.68890 0.69925 0.71013 0.71695 0.72286 0.73331 0.74352 0.74889 0.77146 0.80668 0.82508 0.83415 0.84163 0.85636 0.87546 0.89100 0.89306 0.89601 0.90657 0.91463 0.92033 0.92539 0.93027 0.93109 0.95271 0.96052 0.96814 0.97449 0.98236 0.98699 0.99480 1.02191 1.02475 1.02894 1.03973 1.06490 1.07064 1.08436 1.08516 1.08824 1.11002 1.11277 1.12188 1.13136 1.15047 1.15605 1.16452 1.17721 1.19601 1.21360 1.23743 1.27326 1.27961 1.28379 1.29420 1.30641 1.36041 1.36984 1.42774 1.44462 1.47005 1.48195 1.48785 1.53465 1.56074 1.58378 1.75661 1.79037 5.87648 5.91222 5.92172 8.83446 22.23635 22.26535 22.27430 22.47912 22.50395 22.51566 22.52247 22.54012 22.55214 22.56018 22.56250 22.58485 22.60814 22.61721 22.62674 22.62841 22.65685 22.68926 22.71338 22.75432 22.75589 22.76205 31.35329 31.48516 31.53304 31.58734 41.45783 41.54725 41.56626 217.73808 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Cl O O O N N 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 -0.015644 -0.288461 -0.215650 -0.214928 -0.131617 -0.100678 -0.100708 0.017402 -0.495681 -0.400795 0.447764 -0.260455 -0.660550 -0.323818 -0.332576 -0.310518 -0.369894 0.141801 0.391364 -0.348538 -0.387538 -0.220404 -0.194628 0.280238 -0.253755 -0.252980 -0.246635 0.408974 -0.375032 -0.366161 0.253288 0.232162 0.265014 0.228486 0.237668 0.215914 0.225209 0.238781 0.219471 0.237467 0.228052 0.286471 0.250415 0.245992 0.245251 0.227355 0.230740 0.232017 0.285150 0.309463 0.285735 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O O O N N N N C C C C C C C C C C C C C C C C C C C C C C -0.015644 -0.288461 -0.215650 -0.214928 -0.131617 -0.100678 -0.100708 0.017402 -0.010231 0.092705 0.447764 0.193127 0.022911 -0.086351 -0.104523 -0.024047 -0.119479 0.141801 0.391364 -0.102546 -0.142287 0.006951 0.036112 0.280238 -0.021738 -0.252980 0.038515 0.408974 -0.065569 -0.080425 0.00000 5.43511367e+00 7.23850271e-01 -9.14066197e-01 8.21406162e+02 1.03298061e+02 2.79969803e+02 -2.22338944e+01 4.26039793e+01 2.14746879e+02 -1.0216 -0.0014 -0.0013 0.0003 3.4940 4.1338 8.4258 9.7698 27.8389 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.3365 9.5728 27.8293 28.8500 35.0025 45.3390 54.9758 61.7177 66.2645 86.1150 96.2690 123.1881 128.7051 146.6355 165.8875 168.7245 172.2100 184.8671 203.2543 213.2560 231.1584 236.9063 294.0721 317.1463 331.7137 350.7082 374.0057 378.1387 389.2935 409.8111 411.1383 432.6982 440.4567 461.8818 465.9940 502.3708 504.8060 515.5137 536.9933 542.9574 558.5437 570.5406 600.4136 609.9885 630.8091 634.4231 679.0833 689.9416 691.9159 713.1626 737.0265 754.5726 759.2598 760.6314 783.6746 791.7647 804.2312 822.6313 835.1903 848.5793 863.8261 868.3496 890.9066 896.5836 917.7529 920.2922 935.8163 962.6645 964.1226 983.0800 984.1123 984.9949 992.3190 1002.8122 1007.4870 1022.3851 1022.8707 1040.1570 1069.5886 1084.1703 1084.5545 1098.7849 1116.1686 1126.2555 1140.5723 1161.0238 1168.5140 1178.7945 1190.8504 1192.8075 1200.9006 1211.5723 1216.2198 1237.6950 1264.5879 1272.5192 1283.6194 1305.8949 1314.4869 1317.4576 1341.9026 1351.2256 1362.8717 1367.6367 1373.5860 1389.3159 1390.2504 1392.8906 1401.1250 1417.3136 1443.7924 1445.1740 1464.5362 1468.0372 1468.7481 1478.3528 1483.1124 1484.1869 1504.6923 1521.1747 1541.4906 1564.3937 1588.5536 1593.8860 1611.5705 1624.0900 2956.6443 2986.9273 3013.2112 3021.9438 3030.2917 3070.7359 3074.8743 3085.6827 3098.6163 3131.3064 3139.3181 3148.4094 3155.5494 3155.8871 3162.8313 3163.9603 3172.7999 3173.8051 3177.3073 3187.3470 3190.4097 9.3443 6.9023 6.3750 4.8057 4.7737 5.5991 9.6334 3.5087 7.0607 5.9220 3.5241 5.7050 5.5670 5.9395 5.4498 5.1277 4.3948 5.6818 4.3945 1.2273 4.6728 5.5074 3.3593 6.6698 7.0712 5.1922 3.7642 5.4048 6.5602 4.1409 2.9286 3.4298 3.7249 3.8263 2.8740 2.9053 5.0821 3.3756 4.3896 4.0226 3.2115 5.4082 3.7394 6.4393 6.8506 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