Gaussian 09 GINC-KIMIK2031 CBGUSER 000133091 EM64L-G09RevD.01 9-Jul-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 370.3192999999997 0 1 AuxInfo=1/0/N:20,21,28,26,27,24,25,14,15,17,18,7,8,22,12,23,9,11,13,10,19,16,6,5,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:51SO1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s1s7;;s5;s1;s9s10;s6;s9;s9;s2s6s10;s11s14;s11s15;s3s5s13;s4;s4;s13;s22;s23;s23;s24;s25;s26s27;s7;s7;s8;s8;s12;s14;s15;s5;s17;s18;s6;s20;s20;s20;s21;s21;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9247.inp" -scrdir="/scratch/" chk=000133091.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 000133091 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 32 16 16 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 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 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 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 17 18 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 8 11 16 19 7 20 21 10 19 36 13 16 39 8 29 30 31 32 12 14 15 12 16 17 18 33 19 22 17 34 18 35 37 38 40 41 42 43 44 45 23 46 24 25 26 47 27 48 28 49 28 50 51 1.8152 1.7821 1.2293 1.2294 1.4599 1.4633 1.4634 1.3708 1.3778 1.0162 1.3708 1.3779 1.0161 1.5236 1.0986 1.0978 1.0951 1.0931 1.4716 1.3862 1.3864 1.3396 1.489 1.3949 1.395 1.0878 1.4888 1.3397 1.3948 1.0868 1.3949 1.0869 1.0872 1.087 1.0961 1.0943 1.0971 1.0961 1.0957 1.0958 1.4715 1.0877 1.3865 1.3866 1.3949 1.0869 1.395 1.0868 1.3947 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 8 7 7 20 10 10 19 13 13 16 4 4 4 8 8 29 1 1 1 7 7 31 12 12 14 5 5 12 1 1 17 9 9 10 6 6 19 9 9 17 9 9 18 2 2 6 11 11 14 11 11 15 3 3 5 4 4 4 40 40 41 4 4 4 43 43 44 13 13 23 22 22 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 11 20 21 21 19 36 36 16 39 39 8 29 30 29 30 30 7 31 32 31 32 32 14 15 15 12 16 16 17 18 18 10 33 33 19 22 22 17 34 34 18 35 35 6 10 10 14 37 37 15 38 38 5 13 13 40 41 42 41 42 42 43 44 45 44 45 45 23 46 46 24 25 25 26 47 47 27 48 48 28 49 49 28 50 50 27 51 51 101.7352 110.5557 110.5492 110.3543 125.5637 118.0286 116.4077 125.5544 118.0285 116.4171 109.8504 110.8244 109.1519 110.4499 109.0852 107.4216 110.3372 109.7069 105.5136 110.1543 112.4385 108.5653 119.3762 119.3973 121.2265 121.4182 119.3301 119.2517 120.0213 119.9853 119.9934 125.7029 113.4032 120.8938 119.3409 121.4037 119.2554 119.3887 121.3018 119.3094 119.3926 121.299 119.3084 122.6628 122.2312 115.106 120.0061 121.0361 118.9578 119.9926 121.3468 118.658 122.666 122.2292 115.1049 112.5897 111.9978 110.2865 109.4508 107.4719 104.6519 112.1858 110.6176 110.5866 108.3761 108.3559 106.5164 125.7031 120.8952 113.4017 119.3891 119.3989 121.212 119.3978 121.3068 119.2954 119.3821 121.3171 119.3008 120.0017 119.9996 119.9987 120.0039 120.0024 119.9936 120.0025 120.0024 119.9951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 20 20 20 21 21 21 7 7 7 21 21 21 7 7 7 20 20 20 19 19 36 36 10 10 36 36 16 16 39 39 13 13 39 39 4 4 4 29 29 29 30 30 30 14 14 15 15 12 12 15 15 12 12 14 14 5 5 16 16 5 5 12 12 1 1 18 18 1 1 17 17 6 6 22 22 6 6 19 19 9 9 34 34 9 9 35 35 13 13 46 46 22 22 25 25 22 22 24 24 23 23 47 47 23 23 48 48 24 24 49 49 25 25 50 50 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 8 8 8 11 11 7 7 7 7 7 7 20 20 20 20 20 20 21 21 21 21 21 21 10 10 10 10 19 19 19 19 13 13 13 13 16 16 16 16 8 8 8 8 8 8 8 8 8 12 12 12 12 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 7 31 32 17 18 8 29 30 8 29 30 40 41 42 40 41 42 43 44 45 43 44 45 12 16 12 16 3 13 3 13 19 22 19 22 2 10 2 10 1 31 32 1 31 32 1 31 32 10 33 10 33 17 34 17 34 18 35 18 35 9 33 9 33 2 6 2 6 14 37 14 37 15 38 15 38 3 5 3 5 23 46 23 46 11 37 11 37 11 38 11 38 24 25 24 25 26 47 26 47 27 48 27 48 28 49 28 49 28 50 28 50 27 51 27 51 26 51 26 51 179.997 -58.464 58.3057 -119.9979 60.0168 59.0172 -63.3086 178.5799 -178.4835 59.1907 -58.9208 50.4376 -73.4154 170.4694 -72.1756 163.9714 47.8562 -62.2093 176.6471 58.8866 60.4077 -60.7359 -178.4964 -179.9771 -0.0191 0.0321 179.9901 179.9719 0.0145 -0.0372 -179.9946 -0.0106 -179.9945 -179.9937 0.0224 179.9886 0.0063 -0.0281 179.9897 -179.9854 58.7413 -62.4902 -57.4376 -178.7109 60.0576 60.4111 -60.8621 177.9063 -91.0809 88.8244 88.9834 -91.1113 -179.9245 0.0308 0.01 179.9652 179.9336 -0.1625 -0.0009 179.9031 -0.0388 -179.9375 -179.9968 0.1045 -179.9743 0.008 -0.0154 179.9669 -179.9707 0.0384 0.0145 -179.9764 179.9799 0.5696 -0.0054 -179.4156 -179.9572 0.0004 0.027 179.9846 -0.0153 -179.9227 -179.9991 0.0934 -0.0167 179.9744 -179.9728 0.0182 -0.0015 179.4245 -179.9073 -0.4813 -91.0915 88.9166 88.8219 -91.17 -179.9881 0.0076 0.0036 179.9993 179.9913 -0.0026 -0.0005 -179.9943 -0.0052 179.9945 179.999 -0.0013 -0.0011 -179.9981 179.9929 -0.0042 0.0036 179.9982 -179.996 -0.0014 -0.0005 -179.9951 179.9965 0.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 271 306 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= 23871 NPrTT= 120951 LenC2= 16167 LenP2D= 49131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 7.65D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00365 0.00455 0.00530 0.00805 0.00894 0.01260 0.01276 0.01321 0.01554 0.01927 0.01944 0.01976 0.02001 0.02004 0.02013 0.02024 0.02039 0.02089 0.02126 0.02151 0.02153 0.02157 0.02161 0.02167 0.02180 0.02184 0.02196 0.02211 0.02218 0.02244 0.02255 0.02332 0.02361 0.02403 0.02477 0.03398 0.03537 0.03607 0.04536 0.05055 0.05140 0.05253 0.05707 0.07057 0.07085 0.07491 0.07554 0.09182 0.11035 0.12531 0.12932 0.14202 0.15731 0.15916 0.15942 0.15966 0.15981 0.15993 0.15998 0.15998 0.16000 0.16001 0.16007 0.16023 0.16036 0.16065 0.16099 0.16138 0.16186 0.16304 0.17599 0.19120 0.20238 0.21131 0.21910 0.22000 0.22012 0.22805 0.23004 0.23117 0.23333 0.23563 0.23790 0.23871 0.24187 0.24593 0.24851 0.24980 0.25009 0.25094 0.25646 0.26421 0.30250 0.30716 0.32432 0.32645 0.33639 0.33783 0.33963 0.34042 0.34123 0.34149 0.34164 0.34236 0.34326 0.34425 0.34591 0.35074 0.35083 0.35091 0.35158 0.35171 0.35188 0.35245 0.35264 0.35273 0.35296 0.35458 0.36332 0.36488 0.37391 0.37680 0.38709 0.40060 0.42353 0.42715 0.43268 0.44047 0.45002 0.45222 0.45377 0.46191 0.46460 0.46507 0.46826 0.47318 0.48036 0.48117 0.48953 0.49388 0.49501 0.52066 0.58157 0.58959 0.88320 0.91377 RFO step: Lambda=-5.61182781D-08. 1 2 0.00092946 0.00000055 0.00000024 0.00000005 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 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3.58005 3.44843 2.39715 2.39700 2.79832 2.79288 2.79230 2.67094 2.64222 1.93623 2.66821 2.64620 1.93668 2.91184 2.11474 2.08869 2.08187 2.08423 2.76404 2.70303 2.69962 2.60544 2.82175 2.68704 2.67788 2.07365 2.82717 2.60280 2.65067 2.07186 2.66227 2.07132 2.07049 2.06676 2.11546 2.08552 2.08693 2.11494 2.08775 2.08640 2.77203 2.07329 2.69920 2.70207 2.66137 2.07221 2.66521 2.07155 2.67497 2.07022 2.67300 2.07038 2.06983 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0.00023 -0.00003 0.00020 -0.00013 0.00010 -0.00006 0.00004 0.00003 0.00013 0.00014 -0.00008 0.00022 0.00000 -0.00014 -0.00016 -0.00022 -0.00025 -0.00002 -0.00012 0.00007 -0.00003 0.00014 0.00029 0.00004 0.00019 -0.00002 0.00020 -0.00009 0.00013 0.00002 0.00005 -0.00003 -0.00001 -0.00094 -0.00090 -0.00109 -0.00106 -0.00003 -0.00006 -0.00006 -0.00009 0.00004 0.00023 0.00007 0.00027 -0.00002 -0.00005 0.00001 -0.00002 -0.00001 -0.00001 -0.00020 -0.00020 0.00008 0.00011 0.00012 0.00014 -0.00007 -0.00009 -0.00007 -0.00009 3.58034 3.44826 2.39715 2.39700 2.79840 2.79299 2.79238 2.67096 2.64217 1.93624 2.66819 2.64616 1.93668 2.91175 2.11474 2.08870 2.08188 2.08420 2.76402 2.70299 2.69963 2.60541 2.82181 2.68701 2.67792 2.07365 2.82724 2.60282 2.65071 2.07185 2.66223 2.07131 2.07051 2.06677 2.11542 2.08548 2.08694 2.11495 2.08773 2.08642 2.77201 2.07328 2.69918 2.70209 2.66137 2.07221 2.66521 2.07155 2.67497 2.07023 2.67302 2.07039 2.06983 1.79238 1.97671 1.97631 1.95316 2.22370 2.06338 1.99457 2.22355 2.06373 1.99476 1.92384 1.95998 1.89367 1.91953 1.89716 1.86768 1.88780 1.90635 1.88796 1.91785 1.94627 1.91679 2.06203 2.18017 2.04043 2.17822 2.03748 2.06650 2.03610 2.17193 2.07507 2.26958 2.04015 1.97297 2.03675 2.18040 2.06492 2.12595 2.07622 2.08093 2.12221 2.10505 2.05292 2.10387 2.16180 2.01747 2.10021 2.09245 2.09052 2.10176 2.11011 2.07123 2.10669 2.15923 2.01724 1.97054 1.92954 1.91217 1.88412 1.88730 1.87733 1.98151 1.90903 1.91760 1.88150 1.88849 1.88295 2.26336 1.97622 2.04295 2.05945 2.16923 2.05402 2.11722 2.07412 2.09177 2.10961 2.10280 2.06766 2.09767 2.09048 2.09503 2.10345 2.08599 2.09366 2.08377 2.10016 2.09914 -3.09142 -1.00449 1.08126 -3.13504 -0.00751 1.39935 -0.74751 -2.80831 -2.63604 1.50029 -0.56051 1.16214 -0.95057 -3.01659 -1.09749 3.07298 1.00696 -1.14395 3.03712 0.97330 1.11589 -0.98623 -3.05004 -3.08955 0.10080 0.11516 -2.97769 -3.13504 0.01325 -0.05445 3.09384 0.09949 -3.09382 -2.98743 0.10245 -3.13682 0.01448 -0.04806 3.10323 -3.08155 1.12196 -1.00768 -0.91122 -2.99089 1.16265 1.12823 -0.95144 -3.08108 -2.74088 0.36483 0.43776 -2.73972 3.13730 0.00981 -0.03836 3.11733 3.13505 0.07870 0.03010 -3.02626 0.08769 -3.01912 -3.10340 0.07298 3.04043 -0.11122 -0.05566 3.07588 -3.13842 0.00684 0.01643 -3.12150 3.13147 -0.02489 -0.02449 3.10234 3.03845 -0.11005 -0.05498 3.07970 0.07907 -3.02182 -3.11500 0.06729 0.01573 -3.12952 -3.14000 -0.00207 0.00071 -3.12644 3.05950 -0.06765 -2.70313 0.47277 0.39647 -2.71081 3.13750 0.00912 -0.03610 3.11870 3.13591 0.08035 0.02853 -3.02703 0.01537 -3.13075 -3.13957 -0.00251 -0.00035 -3.12783 3.05691 -0.07057 0.01385 3.13877 -3.12320 0.00172 -0.02128 3.13697 3.10614 -0.01879 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000010 0.005091 0.000930 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.008465e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 17 18 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 8 11 16 19 7 20 21 10 19 36 13 16 39 8 29 30 31 32 12 14 15 12 16 17 18 33 19 22 17 34 18 35 37 38 40 41 42 43 44 45 23 46 24 25 26 47 27 48 28 49 28 50 51 1.8945 1.8248 1.2685 1.2684 1.4808 1.4779 1.4776 1.4134 1.3982 1.0246 1.412 1.4003 1.0248 1.5409 1.1191 1.1053 1.1017 1.1029 1.4627 1.4304 1.4286 1.3787 1.4932 1.4219 1.4171 1.0973 1.4961 1.3773 1.4027 1.0964 1.4088 1.0961 1.0957 1.0937 1.1195 1.1036 1.1044 1.1192 1.1048 1.1041 1.4669 1.0971 1.4284 1.4299 1.4083 1.0966 1.4104 1.0962 1.4155 1.0955 1.4145 1.0956 1.0953 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 8 7 7 20 10 10 19 13 13 16 4 4 4 8 8 29 1 1 1 7 7 31 12 12 14 5 5 12 1 1 17 9 9 10 6 6 19 9 9 17 9 9 18 2 2 6 11 11 14 11 11 15 3 3 5 4 4 4 40 40 41 4 4 4 43 43 44 13 13 23 22 22 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 11 20 21 21 19 36 36 16 39 39 8 29 30 29 30 30 7 31 32 31 32 32 14 15 15 12 16 16 17 18 18 10 33 33 19 22 22 17 34 34 18 35 35 6 10 10 14 37 37 15 38 38 5 13 13 40 41 42 41 42 42 43 44 45 44 45 45 23 46 46 24 25 25 26 47 47 27 48 48 28 49 49 28 50 50 27 51 51 102.7077 113.2597 113.2439 111.9107 127.4114 118.2224 114.2784 127.4019 118.2431 114.2892 110.2311 112.2983 108.4994 109.9744 108.6998 107.0136 108.1665 109.2408 108.1779 109.8838 111.4987 109.8161 118.1435 124.9179 116.9069 124.8032 116.7367 118.4036 116.6586 124.4424 118.8943 130.0342 116.9018 113.0369 116.6953 124.9241 118.3171 121.8104 118.9537 119.2311 121.5937 120.611 117.6232 120.542 123.8626 115.5928 120.3307 119.8884 119.7805 120.4217 120.8994 118.6736 120.7022 123.7176 115.579 112.9052 110.5602 109.5608 107.9472 108.1312 107.5626 113.5342 109.3785 109.8702 107.7991 108.2021 107.8873 129.6699 113.2289 117.0638 118.0008 124.2846 117.6869 121.3077 118.8364 119.8516 120.8715 120.4808 118.4701 120.1875 119.774 120.038 120.5195 119.5184 119.9572 119.3909 120.3316 120.2705 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 11 8 8 20 20 20 21 21 21 7 7 7 21 21 21 7 7 7 20 20 20 19 19 36 36 10 10 36 36 16 16 39 39 13 13 39 39 4 4 4 29 29 29 30 30 30 14 14 15 15 12 12 15 15 12 12 14 14 5 5 16 16 5 5 12 12 1 1 18 18 1 1 17 17 6 6 22 22 6 6 19 19 9 9 34 34 9 9 35 35 13 13 46 46 22 22 25 25 22 22 24 24 23 23 47 47 23 23 48 48 24 24 49 49 25 25 50 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 8 8 8 11 11 7 7 7 7 7 7 20 20 20 20 20 20 21 21 21 21 21 21 10 10 10 10 19 19 19 19 13 13 13 13 16 16 16 16 8 8 8 8 8 8 8 8 8 12 12 12 12 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 7 31 32 17 18 8 29 30 8 29 30 40 41 42 40 41 42 43 44 45 43 44 45 12 16 12 16 3 13 3 13 19 22 19 22 2 10 2 10 1 31 32 1 31 32 1 31 32 10 33 10 33 17 34 17 34 18 35 18 35 9 33 9 33 2 6 2 6 14 37 14 37 15 38 15 38 3 5 3 5 23 46 23 46 11 37 11 37 11 38 11 38 24 25 24 25 26 47 26 47 27 48 27 48 28 49 28 49 28 50 28 50 27 51 27 51 26 51 26 -177.1579 -57.5761 61.9308 -179.6577 -0.4587 80.1992 -42.7998 -160.8788 -150.9959 86.0052 -32.0739 66.6211 -54.4268 -172.8048 -62.8648 176.0872 57.7092 -65.5649 173.9959 55.7458 63.9294 -56.5099 -174.76 -177.013 5.7745 6.6076 -170.6049 -179.6204 0.7575 -3.1199 177.2579 5.6899 -177.2676 -171.1771 5.8655 -179.7231 0.8379 -2.751 177.8099 -176.5165 64.3075 -57.6916 -52.169 -171.3449 66.6559 64.6839 -54.4921 -176.4912 -157.0176 20.9392 25.0977 -156.9455 179.7575 0.5613 -2.1874 178.6164 179.6226 4.5035 1.7142 -173.4049 5.0259 -172.9941 -177.8043 4.1757 174.2072 -6.3746 -3.1908 176.2274 -179.8261 0.3963 0.9284 -178.8492 179.4276 -1.4171 -1.3901 177.7652 174.0916 -6.299 -3.1542 176.4553 4.5228 -173.1544 -178.4786 3.8442 0.9022 -179.32 -179.9038 -0.1259 0.0392 -179.1347 175.2984 -3.8755 -154.8242 27.1395 22.7787 -155.2576 179.7673 0.526 -2.065 178.6937 179.6723 4.5903 1.6303 -173.4516 0.8816 -179.376 -179.8847 -0.1423 -0.0191 -179.2108 175.1597 -4.032 0.7888 179.832 -178.9529 0.0904 -1.2155 179.7406 177.9726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370.3192999999997 AuxInfo=1/0/N:20,21,28,26,27,24,25,14,15,17,18,7,8,22,12,23,9,11,13,10,19,16,6,5,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:51SO1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s1s7;;s5;s1;s9s10;s6;s9;s9;s2s6s10;s11s14;s11s15;s3s5s13;s4;s4;s13;s22;s23;s23;s24;s25;s26s27;s7;s7;s8;s8;s12;s14;s15;s5;s17;s18;s6;s20;s20;s20;s21;s21;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6741023 0.0410649 0.0401969 -13.99344 -10.02193 -10.02165 -9.96650 -9.96580 -9.93905 -9.92626 -9.92432 -9.92409 -9.91891 -9.91751 -9.91710 -9.91702 -9.91671 -9.91353 -9.91349 -9.91324 -9.91315 -9.91310 -9.91246 -9.91212 -9.90849 -9.90797 -7.68133 -5.70472 -5.69918 -5.68977 -0.99462 -0.98335 -0.91202 -0.88589 -0.85523 -0.81365 -0.80415 -0.76130 -0.74280 -0.73101 -0.69918 -0.69812 -0.69295 -0.68821 -0.65309 -0.64462 -0.63713 -0.60802 -0.58567 -0.57039 -0.56642 -0.56200 -0.54855 -0.53727 -0.52393 -0.52228 -0.51499 -0.49321 -0.47097 -0.45100 -0.44215 -0.43890 -0.43705 -0.43019 -0.42174 -0.41980 -0.41563 -0.41350 -0.41206 -0.41089 -0.39569 -0.39051 -0.38878 -0.38149 -0.38007 -0.37727 -0.37110 -0.36072 -0.35736 -0.35131 -0.34183 -0.33806 -0.33651 -0.33055 -0.32528 -0.32304 -0.31677 -0.31535 -0.31073 -0.30921 -0.29030 -0.28256 -0.24626 -0.24403 -0.24189 -0.23970 -0.22761 -0.22591 -0.21118 -0.20983 -0.19010 -0.16789 -0.09406 -0.05667 -0.05393 -0.05095 -0.04767 -0.04511 0.01129 0.02958 0.04164 0.06077 0.06625 0.07754 0.08346 0.08934 0.09021 0.09330 0.09784 0.10155 0.10740 0.11384 0.11757 0.12666 0.12961 0.13092 0.13725 0.13852 0.14049 0.14549 0.14983 0.15032 0.15208 0.15383 0.15442 0.16125 0.17056 0.17479 0.18207 0.18660 0.18843 0.19286 0.19809 0.19986 0.20238 0.20850 0.21361 0.21787 0.22382 0.23082 0.23134 0.23401 0.23884 0.24819 0.25234 0.25542 0.26049 0.26219 0.26316 0.26731 0.26932 0.28087 0.28322 0.29030 0.29114 0.29993 0.30439 0.31111 0.31474 0.31866 0.32423 0.32820 0.32912 0.33015 0.33831 0.34743 0.35030 0.35551 0.35732 0.35832 0.36152 0.36490 0.36621 0.36837 0.37430 0.37906 0.38334 0.38897 0.39090 0.39391 0.40035 0.40463 0.40873 0.41588 0.41789 0.42073 0.42640 0.43476 0.44292 0.44649 0.44927 0.45344 0.45513 0.45841 0.46566 0.47452 0.47757 0.48225 0.48830 0.49377 0.50449 0.50759 0.52075 0.52584 0.53242 0.54530 0.55771 0.56925 0.57650 0.59153 0.59740 0.61225 0.62206 0.63545 0.63703 0.64869 0.65400 0.65633 0.65932 0.66554 0.67328 0.68081 0.69333 0.70141 0.72061 0.73033 0.73500 0.74612 0.74965 0.76520 0.77440 0.78256 0.79369 0.81319 0.81796 0.82529 0.83842 0.84354 0.85085 0.86012 0.87330 0.89397 0.90846 0.91110 0.91388 0.92461 0.93383 0.94431 0.95339 0.95852 0.96340 0.96991 0.97379 0.97587 0.99355 1.00285 1.02918 1.03522 1.04102 1.04347 1.04770 1.05366 1.06447 1.08117 1.09610 1.10911 1.12137 1.13067 1.13830 1.15213 1.15556 1.16497 1.17096 1.18730 1.23079 1.24128 1.26751 1.29818 1.30604 1.33069 1.34300 1.34929 1.41421 1.44570 1.46863 1.48898 1.51554 1.52570 1.68527 1.69647 5.15529 5.17805 5.29539 7.48282 22.27701 22.32125 22.42576 22.42897 22.50832 22.52204 22.53481 22.54914 22.56559 22.57028 22.57593 22.58101 22.59449 22.64544 22.65240 22.66153 22.67339 22.69825 22.73240 22.74416 22.79491 22.80096 31.48162 31.51730 31.52768 41.55184 41.56107 191.74584 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 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-0.00082 0.00010 0.00000 -0.00003 -0.00006 0.00011 0.00009 0.00000 -0.00013 0.00000 0.00022 -0.00011 0.00002 0.00007 -0.00101 0.00000 0.00000 0.00004 0.00004 0.00001 0.00000 0.00186 0.00177 0.00008 -0.00195 -0.00121 0.00132 0.00154 0.00000 0.00000 0.00004 -0.00002 -0.00001 0.00000 0.00030 0.00017 -0.00340 -0.00196 -0.00004 -0.00046 -0.00810 -0.00027 0.00019 0.00077 -0.00201 0.00166 0.00005 -0.00468 -0.00164 -0.00010 -0.00551 -0.00527 -0.00392 0.00249 0.00459 -0.00002 0.01075 0.00372 -0.00267 -0.00308 -0.00259 -0.02808 0.05188 0.04640 -0.01126 0.01227 0.04334 0.00019 0.01716 0.00154 0.00530 0.00381 0.00010 -0.00313 -0.00268 -0.00243 0.00096 -0.00050 -0.11699 -0.00881 0.06468 0.04985 0.02864 -0.00967 -0.00100 0.04504 -0.00778 -0.01388 0.00266 -0.00862 0.00215 -0.01023 0.09708 -0.11069 0.00044 -0.00108 0.00010 -0.00054 -0.00011 -0.00627 0.00094 -0.00131 -0.00016 0.00022 -0.00015 -0.00005 -0.00025 0.00092 0.00032 0.00062 0.00008 -0.01014 -0.00088 0.00431 0.00527 -0.17016 0.14794 0.02031 0.05956 -0.05207 0.26714 -0.65193 -0.04914 0.02094 -0.00091 -0.09553 0.07257 -0.65801 -0.17447 -0.03265 -0.00379 -0.00876 -0.04976 -0.11675 -0.04140 0.10467 0.20630 -0.15163 0.16786 0.12669 0.04830 0.42289 0.04708 0.04170 0.02770 0.35714 -0.15915 0.21365 0.08874 -0.50674 -0.16251 0.33611 -0.25128 0.57118 -0.20411 0.01151 0.05018 -0.09466 -0.30278 0.43360 -0.74175 0.11974 -0.31670 -0.18857 0.01161 -0.20846 0.03199 0.03158 0.03357 -0.03282 -0.01184 0.04626 -0.03122 0.14621 0.06283 0.51393 -0.34086 -0.50453 -0.01264 -0.12818 0.44609 0.84243 0.36978 0.02499 0.16252 -0.07599 1.92094 1.89024 -0.16487 -0.65043 -0.22023 -0.02614 -0.02234 -0.49580 -0.00290 -0.07912 0.11762 -0.46342 0.21197 -0.06554 -0.07020 -0.34341 0.14469 -0.41987 -0.50431 -0.09838 0.10903 0.13212 0.01341 0.00305 -0.02983 0.25011 -0.14418 0.59850 -0.24850 0.47162 -0.31059 -0.00041 -0.03532 -0.11770 0.19812 -0.54996 -1.05535 -0.51567 -1.81236 0.97726 2.91803 -0.48649 -0.23192 0.04094 -0.06275 -0.08366 0.38798 -0.14194 0.00414 0.05543 0.03971 0.33140 -0.64527 0.02155 0.00476 -0.46596 0.41343 0.15276 0.44235 0.08658 0.01926 -0.06366 0.05045 -0.01002 0.30781 0.20638 -0.35368 -0.00361 -0.01836 0.14389 0.02480 -0.76799 -0.64416 0.01811 0.02690 -0.06703 0.46431 0.18406 0.00753 -0.31827 0.25410 0.07560 0.04283 -0.06166 0.33132 0.01858 -0.13821 0.10312 0.02386 -0.00062 -0.19872 -0.27102 0.26627 -2.27159 0.15925 0.02679 -0.10787 0.39135 0.10989 -0.76034 -1.63457 -0.79704 1.91470 0.88809 -2.44940 0.12053 -0.07022 0.02182 -0.00886 -0.31966 0.44005 -0.22011 -0.85878 -1.74825 -1.27049 -0.12181 0.21639 -0.06549 0.00117 -0.00011 0.00131 -0.00286 -0.07297 0.05623 0.03951 0.05271 0.01608 -0.07195 -0.05528 -0.00105 0.00193 0.06526 -0.07412 0.04078 -0.00039 -0.00222 0.01292 -0.01694 0.00031 0.00000 -0.05822 -0.04446 -0.02235 0.00050 -0.00904 0.00066 -0.00010 0.00571 0.00192 -0.00057 1 S 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 0.5789 1.5717 0.1941 1.6861 -122.5780 -194.8016 -163.4586 1.2009 2.9097 -0.6156 37.7014 -34.5222 -3.1792 1.2009 2.9097 -0.6156 -175.2335 29.4342 -1.0645 -27.9294 99.0925 14.3910 -120.2447 6.5354 -7.4264 22.2828 -27214.8103 -1642.2447 -791.1543 -207.6188 62.9784 237.3415 8.0329 44.5856 13.4429 -5798.6381 -5463.6010 -390.8167 41.8382 -32.4826 13.0999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370.3192999999997 AuxInfo=1/0/N:20,21,28,26,27,24,25,14,15,17,18,7,8,22,12,23,9,11,13,10,19,16,6,5,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:51SO1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s1s7;;s5;s1;s9s10;s6;s9;s9;s2s6s10;s11s14;s11s15;s3s5s13;s4;s4;s13;s22;s23;s23;s24;s25;s26s27;s7;s7;s8;s8;s12;s14;s15;s5;s17;s18;s6;s20;s20;s20;s21;s21;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3907907 0.0424436 0.0390871 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= 298 298 298 298 298 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= 23871 NPrTT= 120951 LenC2= 16031 LenP2D= 48159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 7.89D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 297 297 297 297 297 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1562.69183255488 -1562.50197720002 0.189855354860 -1563.06809546248 -0.566118262456 -1563.13032114918 -0.062225686702 -1563.21901887153 -0.088697722355 -1563.24845504569 -0.029436174158 -1563.25201400919 -0.003558963494 -1563.25222916487 -0.000215155685 -1563.25225220623 -0.000023041362 -1563.25246451741 -0.000212311179 -1563.25246765974 -0.000003142328 -1563.25246452072 0.000003139021 -1563.25247164619 -0.000007125474 -1563.25247172960 -0.000000083408 -1563.25247173450 -0.000000004897 -1563.25247173508 -0.000000000581 -1563.25247173504 0.000000000036 -1563.25247173504 0.000000000000 -1563.25247174 18 1.558533765683e+03 -8.502302945993e+03 2.958903303644e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 939524096 MDV= 939295299 LenX= 939295299 LenY= 939183302 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. 2.27745026e-01 6.18343743e-01 7.63816966e-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 46 47 48 49 50 51 16 8 8 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 1 1 0.005526998 -0.040851673 0.016537159 -0.002293014 0.051395564 0.003083751 0.002445001 -0.050957350 -0.003022246 0.002403322 0.005562401 -0.007283305 -0.002286530 -0.021539535 -0.001521317 0.002841082 0.021835323 0.001673109 -0.009008217 -0.001882836 -0.007654314 0.002512964 0.015068067 -0.006491398 -0.028850218 0.006971238 -0.001240232 -0.006808349 0.017322806 0.000377678 0.003110827 0.003590080 -0.002297781 0.021900653 0.023455481 0.003304051 0.006593481 -0.017627985 -0.000834043 0.005507511 -0.006281255 0.016107454 0.009750702 -0.003484142 -0.016598721 0.005204720 -0.031608882 -0.001629174 0.001825361 -0.002629612 0.014085750 -0.000041620 0.001415734 -0.012881990 -0.005737570 0.031046072 0.001498756 0.003054173 0.014169100 -0.009623268 0.002171232 -0.001096420 -0.010602069 -0.021680712 -0.023349701 -0.002920265 0.026877793 -0.005789743 0.001514755 -0.008766803 0.002535393 0.018386696 -0.005745769 0.005917618 -0.018734427 -0.007373683 0.001697501 0.010339011 -0.005794356 0.003484282 -0.010862163 -0.012128825 0.006171867 -0.000709172 0.002154699 -0.003977505 0.014519826 0.000741212 -0.004775095 -0.003150603 0.001141060 0.001505527 -0.005488912 0.002782356 0.005865301 0.000936277 -0.010287726 0.005970764 -0.000290743 -0.004296666 0.001982119 0.003354839 -0.003919482 0.002214012 -0.003711358 0.006825788 -0.005371615 0.000148585 0.005057374 -0.001959131 0.003112516 0.004665773 -0.002826138 -0.003411099 -0.006963225 0.005328916 -0.000185323 0.001097077 -0.000946055 0.014813025 -0.006188236 0.000335278 0.000998286 0.005673826 0.000998620 -0.002563468 0.007633493 -0.003373176 0.012531060 0.002365655 0.005079051 -0.001717559 -0.001228813 -0.005880268 -0.002176904 0.010238321 -0.005974611 0.000455655 0.004275098 -0.002663753 0.003667355 0.004878298 -0.002152740 -0.003360911 -0.003414472 0.001085361 0.005484065 -0.002508210 0.001977621 -0.005723983 -0.005933356 0.003018124 -0.000242910 0.051395564 0.011367319 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1563.29853057191 -1563.29858773674 -0.000057164824 -1563.29858705501 0.000000681731 -1563.29858803751 -0.000000982501 -1563.29858818948 -0.000000151972 -1563.29858821796 -0.000000028485 -1563.29858821966 -0.000000001699 -1563.29858821976 -0.000000000103 -1563.29858821983 -0.000000000070 -1563.29858822 9 1.556418279744e+03 -8.393855295183e+03 2.905885271646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 939524096 MDV= 939295299 LenX= 939295299 LenY= 939183302 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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 -88.099182 -18.748491 -18.747672 -14.057989 -14.057332 -14.002173 -10.022200 -10.021476 -9.972086 -9.970371 -9.953361 -9.937587 -9.936590 -9.934966 -9.933184 -9.925019 -9.923238 -9.921388 -9.921344 -9.920988 -9.920803 -9.920666 -9.919568 -9.919548 -9.919282 -9.918774 -9.918404 -9.917711 -7.700441 -5.723680 -5.718420 -5.709953 -0.971817 -0.959426 -0.890661 -0.866197 -0.847279 -0.801152 -0.791561 -0.752681 -0.735727 -0.724881 -0.696309 -0.693424 -0.687916 -0.683734 -0.651498 -0.645478 -0.627153 -0.608181 -0.585867 -0.576068 -0.559771 -0.555842 -0.544638 -0.536802 -0.528432 -0.511685 -0.506984 -0.486328 -0.465979 -0.450837 -0.442509 -0.438809 -0.435023 -0.426359 -0.422421 -0.419120 -0.409932 -0.407856 -0.396523 -0.393791 -0.389192 -0.388290 -0.385844 -0.379935 -0.371394 -0.367777 -0.366539 -0.355908 -0.354287 -0.350204 -0.349112 -0.342744 -0.336181 -0.332073 -0.327135 -0.321404 -0.317971 -0.317627 -0.313314 -0.311877 -0.290908 -0.286182 -0.270726 -0.255757 -0.243695 -0.239887 -0.224105 -0.223513 -0.216577 -0.198037 -0.184322 -0.171740 -0.110568 -0.078055 -0.054530 -0.051622 -0.036758 -0.027958 -0.006348 0.015222 0.017014 0.057833 0.058841 0.067754 0.070153 0.082881 0.084912 0.091490 0.096666 0.098760 0.103732 0.105419 0.109211 0.117006 0.121770 0.125294 0.130515 0.131964 0.137455 0.143539 0.144836 0.147849 0.152156 0.156567 0.159348 0.164557 0.166077 0.167932 0.173911 0.178539 0.185559 0.188888 0.189578 0.196144 0.199382 0.200774 0.207536 0.208521 0.221288 0.224060 0.229140 0.232107 0.239042 0.240544 0.241422 0.248138 0.255076 0.262159 0.265266 0.267524 0.271395 0.280155 0.284197 0.287135 0.294591 0.299111 0.301211 0.308269 0.308653 0.318052 0.320509 0.325555 0.327985 0.330919 0.335000 0.338718 0.345270 0.348326 0.351891 0.355361 0.362611 0.363661 0.364935 0.367588 0.371023 0.373450 0.376491 0.380160 0.382126 0.386013 0.386666 0.391852 0.394770 0.401972 0.406621 0.413247 0.415297 0.421973 0.426889 0.430064 0.432797 0.437988 0.447266 0.456338 0.459405 0.461113 0.467123 0.474129 0.481616 0.489836 0.495435 0.503104 0.514030 0.517537 0.530718 0.540109 0.540726 0.547955 0.568828 0.576514 0.578985 0.594284 0.604601 0.608653 0.614802 0.620583 0.627160 0.642567 0.648457 0.656334 0.660113 0.672432 0.687990 0.694953 0.709212 0.716053 0.737930 0.762148 0.766611 0.771261 0.787144 0.793762 0.797820 0.813768 0.824004 0.832836 0.840845 0.849995 0.869260 0.879503 0.889306 0.899008 0.906097 0.913641 0.916824 0.925243 0.928734 0.934821 0.946899 0.950822 0.963630 0.974556 0.986808 0.994237 1.008826 1.014157 1.023610 1.032292 1.037065 1.050121 1.061583 1.070471 1.075424 1.088995 1.098954 1.113178 1.120071 1.127316 1.132603 1.148272 1.159470 1.161815 1.176993 1.180741 1.206052 1.240677 1.247054 1.283841 1.301241 1.341341 1.361700 1.372265 1.382116 1.396999 1.458145 1.468050 1.476493 1.481863 1.692001 1.699040 5.122990 5.150625 5.294665 7.456027 22.251914 22.311873 22.434663 22.440987 22.490898 22.511532 22.527973 22.538277 22.550600 22.552980 22.580269 22.581824 22.593574 22.633085 22.636027 22.639491 22.666586 22.713626 22.743900 22.748366 22.763664 22.775040 31.462581 31.507396 31.510167 41.551214 41.557810 191.714744 121.096063 29.117534 29.117533 22.043846 22.043851 22.050388 15.956577 15.956562 15.955145 15.955059 15.955696 15.958398 15.956599 15.955168 15.954978 15.954328 15.954313 15.954433 15.953166 15.954658 15.954725 15.953189 15.957788 15.955689 15.957992 15.955899 15.955788 15.954888 18.392485 17.452044 17.460736 17.472551 2.281338 2.509994 2.230125 2.087675 1.745188 1.533883 1.507123 1.744916 1.758358 1.642130 1.662745 1.618500 1.603903 1.658708 1.774275 1.419072 1.578369 1.691434 1.634869 1.588542 1.547500 1.554346 1.611037 1.567347 1.420219 1.399300 1.549093 1.279918 1.299106 1.431670 1.002190 1.340831 1.312514 1.332565 1.240353 1.373654 1.360495 1.222740 1.272139 1.267951 1.245694 1.435852 1.257839 1.662399 2.027355 1.710800 1.535450 1.159142 1.212540 1.635497 1.147248 1.186175 1.435725 1.203675 1.226298 1.450905 1.448145 1.291974 1.539268 1.366997 1.819683 1.513131 1.614521 1.371804 1.146966 1.143787 2.347082 2.332844 1.778654 1.706815 1.648522 1.682171 1.656055 1.708123 1.378286 1.371404 1.915751 1.630095 1.910521 2.018403 2.103929 1.523030 1.339799 1.258220 1.960260 1.201210 1.619811 1.581860 1.430084 1.373986 1.262683 1.568458 1.388264 1.322204 1.249734 1.281335 1.210940 1.360542 1.435754 1.494367 1.493516 1.406925 1.180761 1.383703 1.509214 1.307520 1.290755 1.598850 1.569211 1.376184 1.612116 1.191270 1.918733 1.270757 1.326748 1.459352 1.640018 1.213759 1.741612 1.257844 1.479079 1.545897 1.516571 1.390270 1.333177 1.440465 1.592255 1.349030 1.214752 1.649879 1.354719 1.418167 1.492475 1.391234 1.525638 1.470781 1.327150 1.479923 1.462959 1.362429 1.701995 1.602874 1.721723 1.498592 1.570373 1.713443 1.938204 1.699009 1.782051 1.729139 1.918830 2.100219 1.637623 1.976341 2.052699 1.901158 1.730978 1.901376 1.709695 1.888499 1.727284 2.148771 2.024023 1.780420 1.870119 1.999884 2.327646 2.060889 1.943520 1.831859 1.880411 2.092570 1.899211 2.259740 2.145995 1.937508 2.355065 2.233492 2.181561 1.964765 1.943052 1.875100 2.581136 2.045801 2.034089 2.334617 2.401412 2.256338 2.958423 2.054893 2.439418 2.644268 2.476339 2.502338 2.581004 2.814316 2.803708 2.241403 2.311761 2.435861 2.252147 2.142981 2.399472 2.579939 2.205879 2.466205 2.576115 2.433917 2.571435 2.518376 2.514737 2.462508 2.589078 2.457076 2.402327 2.755051 2.753330 2.732605 2.809855 2.805265 2.671093 2.753772 2.823954 2.854504 2.634959 2.857345 2.994429 2.903786 2.957468 2.656169 2.933043 2.891315 2.897828 2.756046 2.760283 3.023349 2.876906 2.946486 2.930842 2.837680 2.742843 2.987237 2.952143 2.656471 2.808118 2.637795 2.592609 2.872283 2.843079 2.805027 2.716756 2.626746 2.668260 2.752853 2.702933 2.589635 2.718508 2.705684 2.695633 2.809081 3.203618 3.326970 3.114574 2.880492 3.018183 3.628523 3.336197 3.701323 5.154410 5.158971 13.840980 13.878547 13.875571 29.784238 57.411578 57.411387 57.408905 57.407831 57.397434 57.403203 57.404562 57.405724 57.397758 57.406574 57.397462 57.396522 57.400119 57.387198 57.392293 57.394731 57.396534 57.398929 57.398388 57.398202 57.378845 57.380360 80.074824 80.072236 80.070627 105.844358 105.842944 495.278196 1.556418279744D+03 PT18953S Sun Jul 9 05:54:36 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 1 S 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74099 1.22742 0.97687 1.00840 1.06515 0.86965 1.78960 1.79895 1.80939 0.21194 0.21113 0.20898 0.59266 0.70380 0.84354 0.27054 0.59883 0.83253 1.13245 0.85923 0.97050 0.84914 1.31718 1.05373 1.03343 0.44074 0.19663 0.36568 1.13245 0.85923 0.97072 0.84894 1.31740 1.05368 1.03282 0.44048 0.19647 0.36513 1.15939 0.83090 0.83707 0.71901 0.93542 0.90735 1.17863 0.08796 0.04624 0.34726 1.15907 0.83107 0.82593 0.73101 1.00828 0.99370 1.15877 0.18247 0.05170 0.44972 1.15907 0.83107 0.82596 0.73110 1.00822 0.99395 1.15844 0.18224 0.05196 0.44952 1.17429 0.81419 0.73258 0.60717 0.84583 0.87910 0.92800 0.02347 0.12320 0.18929 1.17425 0.81413 0.71899 0.78412 0.86303 0.88041 0.94270 0.10708 0.17467 0.28185 1.17428 0.81385 0.75309 0.40765 0.89716 0.80915 0.93531 -0.06682 0.16521 -0.18327 1.17428 0.81402 0.76747 0.27873 0.95806 0.82898 0.84175 -0.01928 -0.13819 0.21812 1.17435 0.81398 0.74224 0.62071 0.86154 0.81132 0.94220 0.04563 0.17891 0.03827 1.17424 0.81396 0.74071 0.56749 0.90777 0.96422 0.78066 0.01389 0.22537 0.24182 1.17428 0.81403 0.76748 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0.11887 0.19557 0.16679 1.17439 0.81411 0.75705 0.50715 0.89518 0.78820 0.93996 0.07083 0.18540 0.08866 1.17439 0.81411 0.75705 0.50702 0.89193 0.78981 0.94139 0.04169 0.19898 0.10460 1.17438 0.81413 0.75589 0.52060 0.91095 0.79719 0.91733 0.16348 0.21722 -0.02786 0.51790 0.28892 0.51760 0.24393 0.51307 0.21512 0.51742 0.18997 0.50933 0.19766 0.51779 0.22267 0.51788 0.22256 0.48769 0.15649 0.51714 0.21914 0.51850 0.22639 0.48767 0.15650 0.51728 0.28494 0.51906 0.23850 0.51607 0.25911 0.51799 0.28886 0.51657 0.25180 0.51689 0.25286 0.50933 0.19788 0.51831 0.22507 0.51835 0.22469 0.52001 0.24276 0.52000 0.24276 0.51988 0.24250 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 S O O 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 H H 0.239618 -0.218708 -0.217316 -0.049212 -0.391722 -0.391525 -0.317116 -0.741214 0.294382 0.276044 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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 1 S 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74105 1.22734 0.97800 1.00757 1.07715 0.87059 1.79116 1.80873 1.79538 0.21181 0.20949 0.21144 0.60954 0.82862 0.66005 0.38304 0.86932 0.51704 1.13252 0.85918 0.97303 0.86501 1.29327 1.03427 1.04663 0.43928 0.31240 0.29804 1.13252 0.85918 0.97309 0.86469 1.29157 1.03310 1.04948 0.43952 0.29495 0.31530 1.15938 0.83098 0.83138 0.72043 1.08502 0.99817 0.92841 0.28237 0.15396 0.10361 1.15914 0.83109 0.82394 0.75465 1.00621 1.05171 1.06584 0.22121 0.24520 0.26856 1.15914 0.83109 0.82383 0.75515 1.00031 1.08286 1.04063 0.21528 0.30567 0.21539 1.17434 0.81418 0.72809 0.64857 0.86458 0.94422 0.81803 0.07678 0.18450 0.07315 1.17437 0.81413 0.72393 0.76647 0.89491 0.93803 0.79772 0.12520 0.28179 0.14592 1.17435 0.81395 0.75390 0.41321 0.90735 0.79696 0.90284 -0.12888 0.17257 -0.26445 1.17433 0.81403 0.75904 0.35201 0.93206 0.82631 0.83168 -0.01546 0.05189 0.05396 1.17445 0.81397 0.74484 0.66599 0.84161 0.79861 0.92500 -0.01556 0.23734 0.01744 1.17431 0.81393 0.74459 0.60075 0.90685 0.84527 0.87636 -0.02772 0.21648 0.22410 1.17434 0.81402 0.76052 0.35075 0.93084 0.82188 0.83396 -0.01098 0.07704 0.02174 1.17440 0.81400 0.75438 0.55749 0.92091 0.77137 0.91234 0.07872 0.23561 0.16500 1.17437 0.81397 0.74753 0.58322 0.92164 0.77627 0.91552 0.11115 0.24477 0.12362 1.17448 0.81404 0.78714 0.22669 0.89005 0.80324 0.81218 0.19333 0.12932 0.10613 1.17437 0.81407 0.75056 0.54618 0.92352 0.78731 0.90794 0.03754 0.20660 0.09526 1.17435 0.81403 0.74836 0.54854 0.91538 0.79228 0.91657 -0.10203 0.24043 0.12056 1.17448 0.81404 0.78731 0.22675 0.88745 0.81488 0.80334 0.19110 0.11501 0.12121 1.17430 0.81435 0.73421 0.68916 0.93888 0.85066 0.88471 0.21250 0.14249 0.17283 1.17431 0.81435 0.73476 0.68453 0.83900 0.88329 0.94925 0.13437 0.16469 0.23741 1.17430 0.81395 0.74434 0.60094 0.89956 0.87045 0.85930 -0.02156 0.22886 0.20065 1.17438 0.81393 0.75628 0.41781 0.90724 0.90116 0.78922 -0.13117 -0.22858 0.16563 1.17440 0.81402 0.75399 0.55920 0.92019 0.91009 0.77457 0.05799 0.18677 0.23291 1.17437 0.81404 0.74987 0.56294 0.92644 0.90490 0.78232 0.11029 0.11186 0.25141 1.17442 0.81413 0.75543 0.53249 0.92529 0.90648 0.77283 0.05613 0.07050 0.22444 1.17442 0.81413 0.75591 0.52848 0.91477 0.92011 0.76851 -0.00391 0.14327 0.22309 1.17443 0.81416 0.75663 0.53357 0.93872 0.89234 0.76810 0.14267 0.00728 0.21076 0.50964 0.28934 0.51402 0.25732 0.50890 0.21221 0.51190 0.22348 0.50591 0.22611 0.51472 0.24310 0.51714 0.25080 0.48639 0.16472 0.51389 0.24050 0.51718 0.23197 0.48577 0.16363 0.50829 0.29746 0.51508 0.26446 0.51280 0.25763 0.50918 0.29854 0.51276 0.26168 0.51360 0.25661 0.50572 0.22613 0.51515 0.24385 0.51716 0.24720 0.51560 0.25252 0.51551 0.25167 0.51526 0.25015 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 S O O 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 H H 0.202684 -0.253628 -0.253404 -0.093714 -0.427556 -0.429346 -0.326446 -0.662479 0.458194 0.220168 -0.203685 -0.374915 0.225884 -0.384213 -0.412056 0.063392 -0.243349 -0.168465 0.064441 -0.614078 -0.615955 -0.370807 0.434105 -0.384126 -0.388435 -0.232138 -0.238763 -0.238643 0.201014 0.228655 0.278885 0.264623 0.267976 0.242180 0.232054 0.348894 0.245610 0.250853 0.350601 0.194248 0.220468 0.229566 0.192288 0.225560 0.229789 0.268151 0.241000 0.235637 0.231885 0.232813 0.234583 0.00000 9.13442154e-01 2.14754382e-02 -6.36888540e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3217 0.0546 -1.6188 2.8309 -110.0238 -179.6409 -179.2328 1.0224 -0.2921 -4.8150 46.2754 -23.3417 -22.9336 1.0224 -0.2921 -4.8150 -195.1769 -100.3425 -107.4471 -103.0057 -66.9514 -180.1261 -29.5654 -28.7038 -51.4058 -4.1732 -25602.9651 -1312.5896 -2604.3855 -523.1205 -1031.8032 -265.0835 -638.3896 -755.3045 -564.7285 -5332.3289 -5810.5520 -674.3510 -119.0600 -166.8969 74.9100 0 -1563.2985882 8.897E-9 2.013E-5 34.4046087,-17.3540106,-17.0505981,0.7601661,-0.2171485,-3.5798431 C01 [X(C22H23N3O2S1)] 0.9134422 0.0214754 -0.6368885 @ -0.000042474 0.000016044 0.000071440 0.000003656 -0.000005732 -0.000001931 -0.000009420 0.000002104 -0.000001522 -0.000036174 -0.000030917 -0.000028294 -0.000007187 -0.000021619 -0.000013953 0.000007629 0.000000081 0.000018128 -0.000024517 0.000034383 0.000067772 0.000031641 -0.000007115 -0.000111712 0.000009885 0.000006427 0.000044312 0.000025531 0.000003177 0.000004326 0.000060755 -0.000016676 -0.000008166 -0.000038111 -0.000012548 -0.000035853 -0.000021150 0.000028192 0.000009995 -0.000036079 0.000008797 -0.000005162 0.000020251 -0.000011414 -0.000017252 -0.000030876 0.000024574 -0.000006391 0.000014406 0.000008857 -0.000020476 -0.000031573 0.000003998 0.000002061 0.000047027 -0.000009868 0.000009246 0.000013873 0.000050105 -0.000029359 0.000030970 -0.000007916 -0.000004058 0.000030108 0.000008641 0.000020019 -0.000015933 -0.000020003 -0.000023167 0.000020202 0.000007252 0.000005995 -0.000001290 0.000006587 0.000015110 -0.000006369 -0.000003949 0.000002714 0.000001516 0.000007936 -0.000000003 -0.000002053 -0.000000270 -0.000003209 0.000003264 -0.000015852 -0.000002057 0.000006435 0.000001241 0.000000913 -0.000014372 -0.000005001 0.000013594 -0.000007639 0.000000174 0.000016576 0.000017703 -0.000000917 0.000007859 0.000013390 0.000002603 0.000000085 0.000000662 0.000005052 0.000001472 0.000004708 0.000003589 -0.000004368 0.000002582 0.000000050 0.000007081 0.000003283 -0.000002699 -0.000009233 -0.000000793 -0.000000911 -0.000004122 -0.000011049 -0.000010905 -0.000001080 0.000008058 -0.000022270 0.000004190 -0.000001323 -0.000008778 -0.000004017 -0.000001537 0.000000034 0.000002915 -0.000004891 -0.000003371 0.000004934 -0.000002889 -0.000008793 -0.000002517 -0.000018513 -0.000006766 0.000003130 -0.000005735 -0.000001728 0.000000947 0.000000480 0.000003176 -0.000003669 -0.000004345 0.000003812 -0.000000547 0.000000444 0.000002582 0.000002899 -0.000002171 -0.000003450 0.000004406 370.3192999999997 AuxInfo=1/0/N:20,21,28,26,27,24,25,14,15,17,18,7,8,22,12,23,9,11,13,10,19,16,6,5,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:51SO1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s1s7;;s5;s1;s9s10;s6;s9;s9;s2s6s10;s11s14;s11s15;s3s5s13;s4;s4;s13;s22;s23;s23;s24;s25;s26s27;s7;s7;s8;s8;s12;s14;s15;s5;s17;s18;s6;s20;s20;s20;s21;s21;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000133091 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C22H23N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 370.3192999999997 0 1 AuxInfo=1/0/N:20,21,28,26,27,24,25,14,15,17,18,7,8,22,12,23,9,11,13,10,19,16,6,5,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:51SO1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s1s7;;s5;s1;s9s10;s6;s9;s9;s2s6s10;s11s14;s11s15;s3s5s13;s4;s4;s13;s22;s23;s23;s24;s25;s26s27;s7;s7;s8;s8;s12;s14;s15;s5;s17;s18;s6;s20;s20;s20;s21;s21;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10638.inp" -scrdir="/scratch/" chk=000133091-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 000133091 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 32 16 16 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 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 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 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| 0.000182 0.000039 0.067890 0.024226 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.387213e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2368.2531795710 334 776 334 104 104 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 C22H23N3O2S 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 0 370.3192999999997 AuxInfo=1/0/N:20,21,28,26,27,24,25,14,15,17,18,7,8,22,12,23,9,11,13,10,19,16,6,5,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:51SO1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s1s7;;s5;s1;s9s10;s6;s9;s9;s2s6s10;s11s14;s11s15;s3s5s13;s4;s4;s13;s22;s23;s23;s24;s25;s26s27;s7;s7;s8;s8;s12;s14;s15;s5;s17;s18;s6;s20;s20;s20;s21;s21;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3907907 0.0424436 0.0390871 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= 23871 NPrTT= 120951 LenC2= 16031 LenP2D= 48159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 7.89D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 297 297 297 297 297 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1562.73193740040 -1562.37862324898 0.353314151410 -1563.07544998529 -0.696826736300 -1563.16084287447 -0.085392889184 -1563.27357595917 -0.112733084698 -1563.29497763060 -0.021401671431 -1563.29833228130 -0.003354650698 -1563.29854554040 -0.000213259101 -1563.29860248770 -0.000056947304 -1563.29861008631 -0.000007598608 -1563.29859739419 0.000012692115 -1563.29860247231 -0.000005078114 -1563.29859790386 0.000004568450 -1563.29860369407 -0.000005790212 -1563.29860391992 -0.000000225849 -1563.29860392404 -0.000000004125 -1563.29860392443 -0.000000000388 -1563.29860392452 -0.000000000089 -1563.29860392454 -0.000000000025 -1563.29860392 19 1.556418183912e+03 -8.393855260799e+03 2.905885293391e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357880 IEndB= 357880 NGot= 939524096 MDV= 939294747 LenX= 939294747 LenY= 939182750 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= 939523248 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= 2.39D-14 1.00D-09 XBig12= 2.97D+03 4.42D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.39D-14 1.00D-09 XBig12= 3.60D+02 2.79D+00. 153 vectors produced by pass 2 Test12= 2.39D-14 1.00D-09 XBig12= 2.18D+00 1.09D-01. 153 vectors produced by pass 3 Test12= 2.39D-14 1.00D-09 XBig12= 2.08D-03 2.53D-03. 107 vectors produced by pass 4 Test12= 2.39D-14 1.00D-09 XBig12= 3.31D-07 5.02D-05. 18 vectors produced by pass 5 Test12= 2.39D-14 1.00D-09 XBig12= 2.51D-11 3.06D-07. 2 vectors produced by pass 6 Test12= 2.39D-14 1.00D-09 XBig12= 4.25D-15 5.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.69D-14 Solved reduced A of dimension 739 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 402.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 750.194 -63.019 299.678 15.463 18.686 156.426 1269.175 -185.106 675.205 31.969 65.659 268.129 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6718S Sun Jul 9 06:22:50 2017 -88.09918 -18.74849 -18.74768 -14.05798 -14.05733 -14.00218 -10.02220 -10.02147 -9.97208 -9.97037 -9.95336 -9.93759 -9.93659 -9.93497 -9.93318 -9.92501 -9.92324 -9.92139 -9.92135 -9.92100 -9.92080 -9.92066 -9.91956 -9.91956 -9.91929 -9.91878 -9.91841 -9.91772 -7.70044 -5.72368 -5.71842 -5.70995 -0.97182 -0.95943 -0.89066 -0.86620 -0.84728 -0.80115 -0.79157 -0.75268 -0.73573 -0.72488 -0.69631 -0.69342 -0.68792 -0.68373 -0.65150 -0.64548 -0.62715 -0.60818 -0.58587 -0.57607 -0.55977 -0.55584 -0.54464 -0.53680 -0.52843 -0.51169 -0.50698 -0.48633 -0.46598 -0.45084 -0.44251 -0.43881 -0.43502 -0.42636 -0.42242 -0.41912 -0.40993 -0.40786 -0.39652 -0.39379 -0.38919 -0.38829 -0.38584 -0.37994 -0.37139 -0.36778 -0.36654 -0.35591 -0.35429 -0.35021 -0.34911 -0.34275 -0.33618 -0.33207 -0.32714 -0.32140 -0.31797 -0.31762 -0.31331 -0.31188 -0.29091 -0.28618 -0.27072 -0.25576 -0.24369 -0.23989 -0.22411 -0.22351 -0.21658 -0.19803 -0.18432 -0.17174 -0.11057 -0.07805 -0.05453 -0.05162 -0.03676 -0.02796 -0.00635 0.01522 0.01702 0.05783 0.05884 0.06776 0.07015 0.08288 0.08491 0.09148 0.09667 0.09876 0.10373 0.10542 0.10921 0.11701 0.12177 0.12529 0.13051 0.13196 0.13746 0.14355 0.14485 0.14785 0.15216 0.15657 0.15935 0.16459 0.16609 0.16795 0.17392 0.17854 0.18555 0.18889 0.18959 0.19615 0.19938 0.20078 0.20755 0.20853 0.22130 0.22406 0.22914 0.23210 0.23905 0.24058 0.24143 0.24814 0.25507 0.26217 0.26525 0.26754 0.27138 0.28016 0.28419 0.28712 0.29459 0.29913 0.30121 0.30827 0.30866 0.31808 0.32050 0.32555 0.32798 0.33090 0.33500 0.33872 0.34528 0.34832 0.35191 0.35536 0.36261 0.36364 0.36488 0.36758 0.37102 0.37347 0.37648 0.38016 0.38214 0.38599 0.38665 0.39182 0.39478 0.40199 0.40663 0.41324 0.41530 0.42198 0.42692 0.43008 0.43282 0.43800 0.44727 0.45633 0.45943 0.46111 0.46713 0.47414 0.48162 0.48984 0.49544 0.50312 0.51403 0.51755 0.53069 0.54010 0.54074 0.54796 0.56883 0.57652 0.57899 0.59429 0.60460 0.60865 0.61481 0.62059 0.62716 0.64256 0.64849 0.65633 0.66010 0.67244 0.68800 0.69495 0.70921 0.71605 0.73792 0.76214 0.76662 0.77126 0.78714 0.79374 0.79782 0.81377 0.82402 0.83284 0.84083 0.84999 0.86927 0.87950 0.88931 0.89900 0.90610 0.91364 0.91683 0.92525 0.92872 0.93482 0.94690 0.95082 0.96364 0.97456 0.98681 0.99422 1.00881 1.01419 1.02363 1.03234 1.03713 1.05013 1.06157 1.07048 1.07543 1.08899 1.09894 1.11317 1.12007 1.12731 1.13260 1.14827 1.15946 1.16181 1.17701 1.18071 1.20606 1.24068 1.24704 1.28385 1.30124 1.34133 1.36171 1.37226 1.38212 1.39699 1.45814 1.46806 1.47649 1.48186 1.69200 1.69903 5.12299 5.15061 5.29466 7.45603 22.25191 22.31187 22.43466 22.44099 22.49090 22.51153 22.52797 22.53827 22.55060 22.55298 22.58027 22.58182 22.59357 22.63309 22.63603 22.63949 22.66658 22.71363 22.74390 22.74837 22.76366 22.77504 31.46259 31.50739 31.51017 41.55122 41.55781 191.71474 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 S O O 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 H H 0.202653 -0.253642 -0.253414 -0.093763 -0.427731 -0.429413 -0.326422 -0.662587 0.458230 0.220270 -0.203697 -0.374862 0.226016 -0.384260 -0.411957 0.063483 -0.243403 -0.168420 0.064415 -0.613994 -0.615972 -0.370939 0.434094 -0.384088 -0.388472 -0.232094 -0.238743 -0.238665 0.201026 0.228663 0.278924 0.264646 0.267982 0.242190 0.232013 0.348888 0.245624 0.250851 0.350590 0.194233 0.220468 0.229545 0.192288 0.225572 0.229798 0.268197 0.240988 0.235625 0.231876 0.232787 0.234603 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 S O O 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 0.202653 -0.253642 -0.253414 -0.093763 -0.078843 -0.078824 0.103268 -0.119017 0.458230 0.220270 -0.203697 -0.106881 0.226016 -0.142070 -0.179943 0.063483 0.002221 0.082432 0.064415 0.030253 0.031686 -0.102743 0.434094 -0.143100 -0.152846 -0.000218 -0.005956 -0.004062 0.00000 -8.85653500e-01 -5.75761854e-01 3.52286362e-01 7.50193629e+02 -6.30187178e+01 2.99677598e+02 1.54627543e+01 1.86856372e+01 1.56425794e+02 0.0012 0.0015 0.0019 0.5184 1.6947 3.7894 13.5362 15.7882 22.2664 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 12.5231 15.7057 21.9730 29.6154 35.5764 49.0597 54.0262 71.0828 75.8187 83.6040 106.4417 119.2122 145.3187 151.6445 160.0080 180.8359 200.7062 210.7499 221.1151 227.0233 234.9465 251.8868 278.7013 298.7875 316.1915 339.3555 362.4630 399.8707 406.1082 407.9233 432.9395 437.2643 447.4875 460.9750 472.8936 483.5745 524.3045 537.0952 549.0579 565.1687 613.7202 617.2559 629.6809 665.1517 673.9404 698.1863 701.4447 712.2469 720.7233 731.4321 750.9009 755.9063 760.1535 773.0450 792.6552 818.9542 825.6358 834.3955 841.1105 845.0985 853.5441 894.1262 905.0006 917.8817 932.7072 955.9780 970.6201 977.4239 987.9410 994.1589 997.8865 999.3320 1024.2586 1028.2291 1035.5308 1067.3557 1079.2764 1089.4286 1089.8283 1118.0382 1125.3971 1144.9008 1145.9118 1175.5377 1184.7874 1197.3749 1205.2672 1218.0061 1229.7744 1233.1702 1263.7786 1268.1327 1303.4628 1304.7000 1309.4136 1313.3165 1327.3063 1352.7451 1368.1245 1375.8476 1381.7914 1386.2216 1407.4415 1417.2851 1421.0003 1426.8851 1442.8053 1443.2294 1452.7453 1462.1910 1468.8242 1476.1961 1481.0249 1484.9006 1486.0939 1486.2387 1547.9132 1575.6989 1589.5518 1602.4817 1606.6389 1613.6570 1644.7519 1647.9877 2858.7923 2862.9042 2877.7579 3023.4302 3023.9822 3030.4781 3041.0086 3081.6750 3086.2562 3108.6561 3124.8854 3126.2639 3126.5794 3129.2792 3129.7388 3129.9429 3140.6105 3150.8146 3151.4577 3165.4420 3167.8479 3501.1151 3505.3376 5.4551 6.2005 5.2993 2.9663 4.3645 3.9237 6.6593 5.0236 5.2445 3.4779 7.4192 2.3373 6.7065 5.4435 4.8053 4.4477 4.4342 3.5094 1.1074 2.4837 2.8464 2.7356 5.6231 4.8556 4.6725 4.0415 2.8933 4.2557 2.9124 2.9726 3.6303 3.1934 3.8063 5.0508 10.6002 4.4689 2.8513 5.1636 3.7668 6.1950 6.3746 6.4498 6.8779 4.3357 1.9577 1.9667 6.4291 3.0270 4.3570 4.6079 3.5382 2.1605 1.8195 2.4266 1.2255 3.3874 1.6437 1.3105 4.2411 3.3406 1.3180 1.3737 1.4891 3.0290 1.5190 1.3444 1.3812 1.5895 3.6330 1.3811 1.3399 3.4807 2.5056 2.2061 1.5656 2.8749 3.5088 1.2802 1.6682 1.3092 1.7487 1.9646 1.7103 1.0618 2.7514 1.1467 1.1989 1.7545 1.7359 1.8071 1.5589 2.2204 3.2925 1.3637 2.3078 1.4189 1.3808 3.6143 1.3393 5.8835 2.6575 1.8346 2.5924 3.2125 1.1383 2.3758 1.1562 2.2166 1.1033 1.0513 1.0612 1.0505 1.0913 2.3133 1.3217 1.6127 6.0952 5.5855 7.4611 6.0753 6.0800 5.3603 5.5211 7.5162 1.0566 1.0631 1.0632 1.0606 1.0715 1.0719 1.0880 1.1011 1.1006 1.1089 1.0854 1.0879 1.0878 1.0881 1.0880 1.0880 1.0915 1.0963 1.0969 1.0939 1.1016 1.0760 1.0759 0.0005 0.0009 0.0015 0.0015 0.0033 0.0056 0.0115 0.0150 0.0178 0.0143 0.0495 0.0196 0.0834 0.0738 0.0725 0.0857 0.1052 0.0918 0.0319 0.0754 0.0926 0.1023 0.2573 0.2554 0.2752 0.2742 0.2240 0.4009 0.2830 0.2914 0.4009 0.3597 0.4491 0.6324 1.3967 0.6157 0.4618 0.8776 0.6691 1.1659 1.4146 1.4479 1.6067 1.1302 0.5239 0.5648 1.8637 0.9047 1.3334 1.4524 1.1754 0.7273 0.6195 0.8544 0.4536 1.3385 0.6602 0.5375 1.7678 1.4057 0.5657 0.6471 0.7186 1.5035 0.7785 0.7239 0.7667 0.8947 2.0892 0.8043 0.7861 2.0480 1.5488 1.3742 0.9892 1.9297 2.4081 0.8952 1.1674 0.9642 1.3049 1.5173 1.3232 0.8645 2.2755 0.9686 1.0261 1.5335 1.5468 1.6191 1.4670 2.1039 3.2959 1.3677 2.3313 1.4419 1.4332 3.8968 1.4770 6.5618 2.9896 2.0771 3.0257 3.8020 1.3543 2.8500 1.4181 2.7203 1.3718 1.3243 1.3490 1.3488 1.4103 3.0052 1.7198 2.0988 8.6046 8.1706 11.1072 9.1919 9.2467 8.2235 8.7998 12.0270 5.0875 5.1338 5.1878 5.7119 5.7728 5.8001 5.9283 6.1610 6.1767 6.3135 6.2446 6.2648 6.2655 6.2775 6.2791 6.2798 6.3434 6.4125 6.4186 6.4580 6.5131 7.7711 7.7893 0.5300 0.2053 0.0682 0.2661 0.0916 0.4207 0.4420 0.2300 0.3551 0.7463 2.7845 2.2242 2.3581 1.1568 0.3724 1.1214 1.1837 0.4030 0.8815 0.7285 0.7003 1.1364 1.9952 0.4809 7.3198 1.1520 2.5573 45.5030 3.8570 0.0590 50.1170 2.8746 0.6144 1.2148 3.2392 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