Gaussian 09 GINC-KIMIK2027 CBGUSER 000127736 EM64L-G09RevD.01 3-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 400.3220999999997 0 1 AuxInfo=1/0/N:30,29,17,14,20,21,18,19,24,25,22,23,16,15,13,12,27,26,8,28,11,10,9,7,6,4,5,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,27.1/rA:50SOOOO1NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s1s7s8;s1;s7s10;s10;s11;s8;s6;s6;s14s16;s12;s12;s13;s13;s18;s19;s20;s21;s2s22s23;s3s24s25;s4s5s15;s2;s3;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s4;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17554.inp" -scrdir="/scratch/" chk=000127736.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 000127736 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 3 4 4 5 6 6 6 7 7 8 8 10 10 11 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 29 29 29 30 30 30 9 10 26 29 27 30 28 44 28 8 15 16 9 11 9 14 11 12 13 18 19 20 21 17 31 28 32 33 17 34 35 22 36 23 37 24 38 25 39 26 40 26 41 27 42 27 43 45 46 47 48 49 50 1.716 1.715 1.3613 1.4268 1.361 1.4268 1.3577 0.9811 1.2219 1.3708 1.4474 1.3705 1.3145 1.3815 1.4176 1.3778 1.3796 1.4436 1.4359 1.3942 1.3942 1.3949 1.3948 1.4168 1.0817 1.5042 1.0965 1.0924 1.3774 1.0819 1.0808 1.3949 1.0877 1.3948 1.0875 1.3949 1.0876 1.3949 1.0875 1.3948 1.0847 1.3948 1.0866 1.3948 1.0846 1.3949 1.0866 1.0949 1.0952 1.0953 1.0952 1.0954 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 26 27 28 8 8 15 9 6 6 9 1 1 7 1 1 11 7 7 10 10 10 18 11 11 20 8 8 17 6 6 6 28 28 32 6 6 17 14 14 16 12 12 22 12 12 23 13 13 24 13 13 25 18 18 26 19 19 26 20 20 27 21 21 27 2 2 22 3 3 24 4 4 5 2 2 2 45 45 46 3 3 3 48 48 49 1 2 3 4 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 29 29 29 30 30 30 30 30 30 10 29 30 44 15 16 16 11 9 14 14 7 8 8 11 12 12 10 13 13 18 19 19 20 21 21 17 31 31 28 32 33 32 33 33 17 34 34 16 35 35 22 36 36 23 37 37 24 38 38 25 39 39 26 40 40 26 41 41 27 42 42 27 43 43 22 23 23 24 25 25 5 15 15 45 46 47 46 47 47 48 49 50 49 50 50 89.1848 117.065 117.0786 111.8803 126.2224 109.5967 124.1808 108.8857 123.5733 107.7947 128.632 116.4487 121.0698 122.4815 109.621 119.1131 131.2659 115.8598 120.7893 123.3509 119.9615 119.9499 120.0886 119.9991 120.0024 119.9985 107.3973 126.6848 125.9166 112.3586 107.0503 109.8176 108.2499 111.4503 107.6942 107.8427 121.3202 130.837 107.3686 126.9888 125.6424 119.9528 120.9099 119.1372 119.9543 120.9789 119.0667 119.9999 120.8395 119.1606 120.0016 120.9022 119.0961 120.0027 116.1613 123.836 120.0059 119.671 120.3231 119.9984 116.1536 123.848 119.9985 119.669 120.3325 120.0036 120.0006 119.9958 119.9974 119.9995 120.003 123.701 109.9215 126.3773 107.171 111.5553 111.5527 106.9677 106.9604 112.2786 111.5562 111.5527 107.1751 112.2746 106.9674 106.96 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 29 29 26 26 26 30 30 27 27 27 44 44 15 15 16 16 8 8 8 16 16 16 8 8 15 15 11 11 9 9 6 6 14 14 6 6 9 9 1 1 12 12 1 1 11 11 7 7 10 10 10 10 19 19 10 10 18 18 11 11 21 21 11 11 20 20 8 8 31 31 6 6 32 32 33 33 6 6 34 34 12 12 36 36 12 12 37 37 13 13 38 38 13 13 39 39 18 18 40 40 19 19 41 41 20 20 42 42 21 21 43 43 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 9 9 10 10 26 26 29 29 29 27 27 30 30 30 28 28 8 8 8 8 15 15 15 15 15 15 16 16 16 16 9 9 11 11 9 9 9 9 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 28 28 28 28 28 28 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 7 8 11 12 22 23 45 46 47 24 25 48 49 50 5 15 9 14 9 14 28 32 33 28 32 33 17 34 17 34 1 8 10 13 1 7 1 7 17 31 17 31 7 13 7 13 18 19 18 19 20 21 20 21 22 36 22 36 23 37 23 37 24 38 24 38 25 39 25 39 16 35 16 35 4 5 4 5 4 5 14 35 14 35 26 40 26 40 26 41 26 41 27 42 27 42 27 43 27 43 2 23 2 23 2 22 2 22 3 25 3 25 3 24 3 24 -0.0452 179.9851 0.0587 -179.9328 -0.006 -179.9441 179.9928 63.2185 -63.2432 0.0077 -179.9753 63.2203 -63.2369 179.9971 -0.0158 179.8562 0.0135 -179.9558 179.9308 -0.0384 89.9159 -151.3768 -34.7328 -89.9899 28.7174 145.3613 0.0494 -179.8286 179.9688 0.0908 0.0164 179.9856 0.0324 179.9749 150.0025 -29.9654 -30.035 149.9971 0.0126 179.6231 -179.9546 -0.344 -0.0651 179.9942 179.9251 -0.0157 -90.0142 89.9973 89.9964 -89.9921 -89.9354 90.0163 90.0026 -90.0457 -179.9887 -0.0864 -0.0002 179.902 179.9942 0.0764 0.0057 -179.912 179.9664 -0.0228 0.0147 -179.9744 -179.9622 -0.0041 -0.0105 179.9476 0.0172 179.8619 -179.5971 0.2475 -179.8682 -0.0005 62.1318 -118.0005 -56.1243 123.7434 -0.0404 -179.8877 179.8218 -0.0255 -0.0003 179.9764 -179.9043 0.0724 -0.0107 -179.9896 179.9087 -0.0702 -0.0124 179.9925 179.9769 -0.0181 0.0041 179.994 -179.9548 0.0352 -179.9428 -0.0046 0.0824 -179.9795 179.9483 0.0101 -0.073 179.9889 -179.977 0.006 0.0177 -179.9994 179.9812 -0.0018 -0.0087 -179.9917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 300 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 50 50 50 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= 25200 NPrTT= 128960 LenC2= 20032 LenP2D= 60140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 5.47D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00293 0.00383 0.00626 0.01050 0.01281 0.01337 0.01351 0.01887 0.01926 0.01993 0.02044 0.02091 0.02102 0.02127 0.02149 0.02152 0.02157 0.02158 0.02159 0.02160 0.02162 0.02163 0.02164 0.02168 0.02178 0.02182 0.02196 0.02208 0.02217 0.02225 0.02243 0.02260 0.02361 0.02367 0.02457 0.02743 0.03206 0.03710 0.04247 0.04769 0.05327 0.06406 0.09970 0.10044 0.10337 0.10701 0.10708 0.13507 0.14356 0.14855 0.15875 0.15941 0.15988 0.15998 0.16000 0.16001 0.16003 0.16005 0.16008 0.16017 0.16026 0.16038 0.16057 0.16060 0.16069 0.16125 0.17890 0.21801 0.21956 0.22151 0.22381 0.22559 0.23011 0.23395 0.23671 0.24116 0.24221 0.24315 0.24678 0.24882 0.25017 0.25077 0.25104 0.25191 0.25548 0.25617 0.25931 0.26938 0.29356 0.31523 0.33617 0.34007 0.34167 0.34202 0.34210 0.34218 0.34249 0.34333 0.34413 0.34827 0.35104 0.35151 0.35211 0.35231 0.35277 0.35443 0.35590 0.35782 0.35811 0.35901 0.35914 0.38868 0.39126 0.39435 0.40522 0.41297 0.41518 0.41796 0.42357 0.42520 0.43098 0.43286 0.44457 0.45670 0.46292 0.46444 0.46510 0.46530 0.46577 0.46647 0.47364 0.47509 0.48541 0.48939 0.51148 0.51601 0.52619 0.52768 0.53360 0.57387 0.59437 0.65894 0.93991 RFO step: Lambda=-2.10551750D-07. 1 2 0.00118813 0.00000074 0.00000049 0.00000033 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 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 3.47558 3.44942 2.64814 2.76958 2.65237 2.76801 2.65313 1.88048 2.35251 2.67221 2.76186 2.62943 2.51680 2.65788 2.72997 2.67087 2.65260 2.78136 2.80397 2.68711 2.69687 2.68056 2.69183 2.69701 2.05896 2.88258 2.08717 2.09523 2.65134 2.05710 2.05630 2.66388 2.06800 2.65226 2.07144 2.66699 2.06876 2.65280 2.06743 2.67993 2.06749 2.67979 2.06739 2.67792 2.06755 2.68075 2.06767 2.07818 2.09243 2.09246 2.09291 2.09271 2.07839 1.53464 2.05275 2.04992 1.90769 2.21072 1.89901 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0.00002 0.00010 -0.00020 -0.00009 -0.00026 -0.00015 -0.00009 0.00006 -0.00002 0.00013 0.00015 0.00012 0.00028 0.00026 -0.00011 -0.00009 -0.00019 -0.00017 0.00009 0.00008 -0.00002 -0.00003 0.00005 0.00006 -0.00010 -0.00009 3.47482 3.44963 2.64811 2.76964 2.65227 2.76802 2.65311 1.88049 2.35258 2.67228 2.76189 2.62950 2.51712 2.65785 2.73014 2.67083 2.65253 2.78145 2.80396 2.68714 2.69677 2.68037 2.69193 2.69711 2.05897 2.88239 2.08723 2.09532 2.65132 2.05710 2.05631 2.66386 2.06806 2.65231 2.07148 2.66707 2.06882 2.65278 2.06745 2.68004 2.06751 2.67980 2.06741 2.67793 2.06756 2.68089 2.06767 2.07816 2.09246 2.09250 2.09294 2.09274 2.07838 1.53474 2.05282 2.05002 1.90770 2.21072 1.89898 2.17208 1.99008 2.16840 1.86933 2.24520 1.97258 2.09145 2.21912 1.91878 2.06423 2.29683 2.00797 2.04583 2.22871 2.11413 2.11403 2.05432 2.08680 2.13594 2.05940 1.88620 2.18294 2.21392 1.97415 1.93634 1.88717 1.89525 1.88407 1.88416 1.89867 2.10962 2.27475 1.87155 2.21579 2.19584 2.12108 2.08222 2.07986 2.11870 2.08358 2.08080 2.12272 2.07166 2.08880 2.11300 2.09025 2.07982 2.08796 2.07940 2.11575 2.09323 2.11814 2.07180 2.08339 2.08366 2.11613 2.09600 2.11615 2.07094 2.17742 2.01483 2.09093 2.17769 2.01384 2.09164 2.14552 1.89839 2.23915 1.83419 1.94290 1.94239 1.91445 1.91507 1.91337 1.94292 1.94249 1.83531 1.91175 1.91500 1.91504 0.00858 -3.14072 -0.02468 3.03921 -0.00778 3.13834 -3.12943 1.08247 -1.05769 -0.01008 3.12393 1.07378 -1.06437 -3.13679 -0.03853 3.08741 0.06934 -3.09477 -3.12760 -0.00853 1.85291 -2.29560 -0.23257 -1.22513 0.90954 2.97257 0.00839 -3.11706 3.09615 -0.02930 0.01028 -3.12292 -0.03128 3.07391 -3.00694 0.12575 0.16221 -2.98828 0.00544 -3.12038 3.12320 -0.00262 0.03658 -3.06411 -3.01347 0.16903 -2.38859 0.71193 0.65527 -2.52740 0.56687 -2.52440 -2.61640 0.57551 3.12092 -0.01270 0.01904 -3.11458 -3.11455 0.04220 -0.01266 -3.13910 -3.11508 0.02481 -0.02161 3.11828 3.11201 -0.01411 0.01998 -3.10614 -0.00042 -3.14063 3.12504 -0.01517 3.01253 -0.14580 0.85509 -2.30324 -1.18339 1.94147 -0.00489 3.13534 3.11852 -0.02443 -0.01152 -3.14002 3.12211 -0.00639 -0.00114 -3.13691 3.12532 -0.01045 0.00822 -3.13672 -3.13165 0.00660 -0.00510 -3.13195 3.12111 -0.00574 -3.13977 -0.00288 -0.01155 3.12534 -3.13677 0.00911 -0.00085 -3.13816 3.14101 0.00731 0.00282 -3.13087 3.13994 -0.00884 -0.01603 3.11838 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000022 0.007624 0.001188 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.483042e-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 2 3 3 4 4 5 6 6 6 7 7 8 8 10 10 11 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 29 29 29 30 30 30 9 10 26 29 27 30 28 44 28 8 15 16 9 11 9 14 11 12 13 18 19 20 21 17 31 28 32 33 17 34 35 22 36 23 37 24 38 25 39 26 40 26 41 27 42 27 43 45 46 47 48 49 50 1.8392 1.8254 1.4013 1.4656 1.4036 1.4648 1.404 0.9951 1.2449 1.4141 1.4615 1.3914 1.3318 1.4065 1.4446 1.4134 1.4037 1.4718 1.4838 1.422 1.4271 1.4185 1.4245 1.4272 1.0896 1.5254 1.1045 1.1088 1.403 1.0886 1.0881 1.4097 1.0943 1.4035 1.0962 1.4113 1.0947 1.4038 1.094 1.4182 1.0941 1.4181 1.094 1.4171 1.0941 1.4186 1.0942 1.0997 1.1073 1.1073 1.1075 1.1074 1.0998 -DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 9 26 27 28 8 8 15 9 6 6 9 1 1 7 1 1 11 7 7 10 10 10 18 11 11 20 8 8 17 6 6 6 28 28 32 6 6 17 14 14 16 12 12 22 12 12 23 13 13 24 13 13 25 18 18 26 19 19 26 20 20 27 21 21 27 2 2 22 3 3 24 4 4 5 2 2 2 45 45 46 3 3 3 48 48 49 1 2 3 4 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 29 29 29 30 30 30 30 30 30 10 29 30 44 15 16 16 11 9 14 14 7 8 8 11 12 12 10 13 13 18 19 19 20 21 21 17 31 31 28 32 33 32 33 33 17 34 34 16 35 35 22 36 36 23 37 37 24 38 38 25 39 39 26 40 40 26 41 41 27 42 42 27 43 43 22 23 23 24 25 25 5 15 15 45 46 47 46 47 47 48 49 50 49 50 50 87.9283 117.6138 117.4517 109.3029 126.6647 108.8055 124.4519 114.0349 124.2367 107.1032 128.6451 113.012 119.8258 127.1603 109.9479 118.2753 131.5852 115.0416 117.2152 127.704 121.1365 121.1183 117.7058 119.5548 122.3907 117.9939 108.0719 125.0633 126.8584 113.1029 110.9428 108.1307 108.5787 107.9445 107.9763 108.7852 120.8685 130.3379 107.2319 126.9571 125.811 121.5271 119.2985 119.1728 121.392 119.3731 119.2293 121.6228 118.6916 119.6855 121.0652 119.7681 119.1608 119.6287 119.1425 121.2243 119.929 121.3699 118.7004 119.3668 119.3862 121.2467 120.093 121.2509 118.651 124.7501 115.4407 119.8087 124.7656 115.3874 119.8456 122.9326 108.7664 128.2938 105.0926 111.3168 111.2926 109.6881 109.7193 109.6357 111.3214 111.2962 105.1544 109.5433 109.717 109.7202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 10 10 9 9 29 29 26 26 26 30 30 27 27 27 44 44 15 15 16 16 8 8 8 16 16 16 8 8 15 15 11 11 9 9 6 6 14 14 6 6 9 9 1 1 12 12 1 1 11 11 7 7 10 10 10 10 19 19 10 10 18 18 11 11 21 21 11 11 20 20 8 8 31 31 6 6 32 32 33 33 6 6 34 34 12 12 36 36 12 12 37 37 13 13 38 38 13 13 39 39 18 18 40 40 19 19 41 41 20 20 42 42 21 21 43 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 9 9 10 10 26 26 29 29 29 27 27 30 30 30 28 28 8 8 8 8 15 15 15 15 15 15 16 16 16 16 9 9 11 11 9 9 9 9 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 28 28 28 28 28 28 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 7 8 11 12 22 23 45 46 47 24 25 48 49 50 5 15 9 14 9 14 28 32 33 28 32 33 17 34 17 34 1 8 10 13 1 7 1 7 17 31 17 31 7 13 7 13 18 19 18 19 20 21 20 21 22 36 22 36 23 37 23 37 24 38 24 38 25 39 25 39 16 35 16 35 4 5 4 5 4 5 14 35 14 35 26 40 26 40 26 41 26 41 27 42 27 42 27 43 27 43 2 23 2 23 2 22 2 22 3 25 3 25 3 24 3 0.4917 -179.9717 -1.4021 174.1464 -0.4558 179.8019 -179.2697 62.0582 -60.5728 -0.5635 179.0015 61.5198 -60.9981 -179.7344 -2.1487 176.9481 3.939 -177.3663 -179.1755 -0.4808 106.144 -131.5693 -13.3377 -70.28 52.0066 170.2383 0.4823 -178.5711 177.4526 -1.6007 0.577 -178.9186 -1.7694 176.1319 -172.3089 7.156 9.2886 -171.2465 0.298 -178.8307 178.9163 -0.2124 2.0735 -175.5674 -172.6832 9.6759 -136.8831 40.7785 37.5194 -144.819 32.5434 -144.5691 -149.86 33.0275 178.829 -0.7002 1.0901 -178.4391 -178.4664 2.4024 -0.7271 -179.8583 -178.4866 1.4121 -1.2478 178.6509 178.3017 -0.8076 1.1462 -177.963 -0.0094 -179.9455 179.0992 -0.8369 172.71 -8.2558 49.1125 -131.8533 -67.7012 111.3329 -0.2904 179.6468 178.6436 -1.4193 -0.6549 -179.8975 178.8749 -0.3676 -0.066 -179.7368 179.0664 -0.6044 0.4826 -179.7153 -179.4151 0.387 -0.2873 -179.4508 178.8272 -0.3363 -179.9042 -0.1724 -0.6778 179.054 -179.7173 0.5267 -0.0377 -179.7937 179.9611 0.4142 0.1628 -179.3842 179.9021 -0.5099 -0.9128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 400.3220999999997 AuxInfo=1/0/N:30,29,17,14,20,21,18,19,24,25,22,23,16,15,13,12,27,26,8,28,11,10,9,7,6,4,5,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,27.1/rA:50SOOOO1NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s1s7s8;s1;s7s10;s10;s11;s8;s6;s6;s14s16;s12;s12;s13;s13;s18;s19;s20;s21;s2s22s23;s3s24s25;s4s5s15;s2;s3;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s4;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.599975 0.000000 8.045853 8.155786 0.000000 6.245770 11.304510 7.041144 0.000000 5.522758 11.142167 7.835082 2.275456 0.000000 3.967828 10.347014 8.987912 3.629881 2.802093 0.000000 2.584957 7.863805 6.404191 3.840029 3.390218 2.939890 0.000000 2.732226 9.250726 8.785283 4.529210 3.459384 1.370786 2.395577 0.000000 1.716023 7.940926 7.634794 4.621078 3.842038 2.457179 1.314498 1.417569 0.000000 1.714959 5.593380 6.449342 6.068513 5.679402 4.810998 2.339758 3.801433 2.408750 0.000000 2.536370 6.585500 5.586605 4.835967 4.614360 4.267615 1.381547 3.553903 2.193677 1.379557 0.000000 2.726571 4.149762 6.483379 7.369720 7.069772 6.230010 3.745810 5.178561 3.819561 1.443617 2.571825 0.000000 3.931598 6.583988 4.150689 4.915811 5.064063 5.323471 2.449788 4.823322 3.549485 2.478532 1.435916 3.123211 0.000000 3.253710 9.810402 10.033370 5.691601 4.317438 2.220770 3.654789 1.377814 2.519253 4.665333 4.685515 5.915905 6.019026 0.000000 4.619460 10.515259 8.161281 2.344754 2.436418 1.447396 2.889588 2.513737 3.010034 5.015442 4.164224 6.419414 4.903938 3.627066 0.000000 4.916048 11.460078 10.308314 4.501012 3.444174 1.370464 4.250120 2.239953 3.598122 5.996708 5.569481 7.388187 6.663644 2.251603 2.490368 0.000000 4.599141 11.188684 10.911600 5.677502 4.309949 2.220851 4.599359 2.252349 3.642180 5.947381 5.795363 7.249981 7.042782 1.416814 3.616933 1.377398 0.000000 3.542784 3.658793 6.722496 7.955962 7.977679 6.924689 4.594682 5.978285 4.667075 2.457292 3.440276 1.394227 3.800552 6.755741 6.992454 8.096652 8.031130 0.000000 3.542456 3.658709 6.722764 8.251647 7.701510 7.119257 4.593599 5.976687 4.665767 2.457125 3.440061 1.394200 3.800559 6.558753 7.409800 8.214423 7.943847 2.415926 0.000000 4.773701 6.803161 3.658402 5.467160 5.342681 6.129873 3.306550 5.600934 4.395927 3.339127 2.451627 3.771785 1.394893 6.693400 5.767393 7.403911 7.722307 4.645004 3.967350 0.000000 4.773752 6.804625 3.658459 5.008162 5.732196 5.901570 3.307138 5.601686 4.396572 3.339417 2.451587 3.772565 1.394799 6.885677 5.218961 7.271803 7.811019 3.968304 4.645927 2.415926 0.000000 4.774425 2.386936 7.177450 9.278688 9.309776 8.306161 5.939723 7.320622 6.014483 3.735449 4.721096 2.414894 4.882019 8.020524 8.385042 9.458056 9.328064 1.394916 2.789657 5.518011 4.962324 0.000000 4.774083 2.386883 7.177778 9.533392 9.074199 8.468963 5.938831 7.319228 6.013388 3.735276 4.720900 2.414825 4.882025 7.855220 8.736034 9.558975 9.252924 2.789637 1.394842 4.961118 5.519221 2.415820 0.000000 6.119697 7.222714 2.386552 6.044357 6.217776 7.300914 4.560946 6.898777 5.725552 4.600543 3.729362 4.814060 2.416064 8.034975 6.757869 8.585457 9.004540 5.478100 4.916785 1.394939 2.789729 6.152306 5.658346 0.000000 6.119697 7.224151 2.386674 5.632491 6.555407 7.110227 4.561302 6.899315 5.725984 4.600728 3.729287 4.814675 2.415962 8.195770 6.296218 8.471710 9.080657 4.917431 5.479025 2.789694 1.394891 5.659288 6.153570 2.415927 0.000000 5.283536 1.361264 7.394571 9.994399 9.799018 8.993248 6.508435 7.906161 6.585124 4.232116 5.245431 2.788499 5.341261 8.506550 9.166294 10.117519 9.877851 2.416011 2.415967 5.653908 5.655242 1.394815 1.394793 6.233323 6.234580 0.000000 6.691856 7.424325 1.360961 6.119703 6.773026 7.732518 5.073207 7.463695 6.285872 5.115940 4.225645 5.258533 2.789729 8.703081 6.989800 9.065552 9.617272 5.595710 5.595921 2.415930 2.415986 6.216150 6.216399 1.394759 1.394870 6.504312 0.000000 5.354692 10.933918 7.578059 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AuxInfo=1/0/N:30,29,17,14,20,21,18,19,24,25,22,23,16,15,13,12,27,26,8,28,11,10,9,7,6,4,5,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,27.1/rA:50SOOOO1NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s1s7s8;s1;s7s10;s10;s11;s8;s6;s6;s14s16;s12;s12;s13;s13;s18;s19;s20;s21;s2s22s23;s3s24s25;s4s5s15;s2;s3;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s4;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.746224 0.000000 8.347774 8.903649 0.000000 6.757740 12.250979 7.691985 0.000000 5.848983 11.874269 9.029381 2.328368 0.000000 4.190864 10.711534 9.003871 3.691171 2.898423 0.000000 2.659240 8.036013 6.487815 4.544989 4.453063 3.049773 0.000000 2.848259 9.502284 8.918527 4.758057 3.762297 1.414071 2.486995 0.000000 1.839195 8.185150 7.784729 5.040284 4.367548 2.526896 1.331833 1.444636 0.000000 1.825357 5.723751 6.693461 6.754149 6.356111 5.036008 2.370635 3.959714 2.543981 0.000000 2.655293 6.760603 5.733771 5.607331 5.596621 4.435654 1.406492 3.694090 2.297366 1.403693 0.000000 2.836117 4.252588 6.848326 8.127779 7.746764 6.492259 3.804569 5.358823 3.978792 1.471832 2.622821 0.000000 4.116632 6.919090 4.250343 5.705336 6.186990 5.419704 2.467537 4.946215 3.650664 2.592221 1.483797 3.294459 0.000000 3.286136 9.990403 10.283271 5.860875 4.518828 2.274368 3.803827 1.413366 2.575803 4.816878 4.864098 6.071056 6.218059 0.000000 4.924433 10.998739 8.034766 2.382424 2.496023 1.461514 2.979968 2.569782 3.100701 5.287446 4.336575 6.750831 4.947521 3.696816 0.000000 5.092551 11.782435 10.373134 4.429509 3.321140 1.391434 4.394684 2.281274 3.669441 6.212211 5.755946 7.632004 6.799691 2.278546 2.524477 0.000000 4.688654 11.410725 11.104100 5.698659 4.299636 2.271982 4.765173 2.299125 3.712568 6.129073 5.989414 7.440600 7.232005 1.427197 3.680268 1.403031 0.000000 4.044487 3.760228 6.284819 8.799175 8.735815 7.390671 4.527102 6.354944 4.950936 2.520440 3.226222 1.421958 3.390383 7.147662 7.497740 8.586344 8.483770 0.000000 3.248429 3.682307 7.945451 9.035316 8.350657 7.254458 4.855249 6.016663 4.762191 2.524688 3.815513 1.427121 4.555865 6.502692 7.669879 8.277068 7.907754 2.438363 0.000000 5.100644 8.088353 3.760855 5.246842 6.234205 5.453017 2.911229 5.295337 4.222708 3.792041 2.508012 4.580907 1.418489 6.646538 4.698874 6.823708 7.468454 4.481617 5.909134 0.000000 4.888743 6.286042 3.685758 6.642219 7.072815 6.658101 3.716950 6.122411 4.777364 3.175431 2.548570 3.341215 1.424457 7.340485 6.176862 8.030697 8.413964 3.258758 4.392200 2.436805 0.000000 5.195817 2.498088 6.914073 10.162071 10.068251 8.765177 5.927321 7.680350 6.293593 3.819023 4.613269 2.470916 4.653737 8.381512 8.902351 9.932442 9.751592 1.409667 2.823365 5.709280 4.231813 0.000000 4.591459 2.383700 8.462241 10.364342 9.729033 8.643025 6.177468 7.393714 6.138328 3.815876 5.040854 2.468440 5.563073 7.827044 9.042844 9.657254 9.243590 2.820010 1.403513 6.890858 5.160739 2.453886 0.000000 6.455268 8.629975 2.499302 5.842266 7.149456 6.685588 4.291172 6.650602 5.614457 5.020919 3.816492 5.590331 2.470470 8.021740 5.757867 8.041603 8.783016 5.259821 6.885762 1.411308 2.827763 6.298172 7.714801 0.000000 6.278650 6.951398 2.385316 7.123870 7.888749 7.698722 4.868384 7.322096 6.036403 4.559950 3.833152 4.612878 2.462406 8.600864 7.016753 9.087333 9.597194 4.250763 5.619829 2.815198 1.403804 4.981750 6.199371 2.453866 0.000000 5.420741 1.401335 7.995296 10.879784 10.517488 9.324913 6.635265 8.136001 6.800500 4.326014 5.369156 2.854427 5.606588 8.683182 9.598271 10.417053 10.094871 2.444378 2.442711 6.809482 5.093846 1.418158 1.418084 7.461417 5.919222 0.000000 6.957008 8.112660 1.403572 6.770599 7.931133 7.717938 5.105540 7.556345 6.393552 5.330601 4.333257 5.600806 2.850148 8.907493 6.843071 9.099671 9.768862 5.158525 6.760595 2.441620 2.445423 5.975223 7.411131 1.417096 1.418594 7.065551 0.000000 5.731165 11.664042 8.248196 1.403976 1.244892 2.492470 3.871244 3.546264 4.038366 6.037937 5.081815 7.466447 5.537496 4.549249 1.525397 3.210181 4.392560 8.301634 8.262432 5.355869 6.553051 9.676284 9.637533 6.237639 7.291020 10.281272 7.158612 0.000000 7.788118 1.465596 8.838537 12.983360 12.826172 11.592865 8.799526 10.443078 9.088866 6.602686 7.477472 5.158424 7.421545 11.010897 11.778869 12.713921 12.416497 4.300875 4.893991 8.433139 6.737674 2.892096 3.726602 8.796826 7.171852 2.452675 8.210524 12.505106 0.000000 9.256424 10.186347 1.464770 7.780787 9.421315 9.389407 7.150135 9.483805 8.478760 7.696690 6.603326 7.990314 5.154500 10.873150 8.290482 10.711514 11.564259 7.403469 9.178206 4.300339 4.895656 8.093321 9.753527 2.890103 3.726052 9.260189 2.451758 8.520768 10.050040 0.000000 3.002935 9.477469 10.724746 6.858310 5.444525 3.325654 4.271527 2.225773 2.950954 4.739789 5.093756 5.813664 6.536717 1.089556 4.706532 3.335246 2.256001 6.935639 6.063830 7.128439 7.565814 8.063654 7.313834 8.531367 8.893896 8.231896 9.328111 5.544702 10.549616 11.409326 0.000000 5.778599 11.763652 8.325423 2.542696 3.229785 2.123643 3.752061 3.346194 3.946631 6.096470 5.078714 7.540646 5.556581 4.331224 1.104481 2.812690 4.089569 8.162304 8.546839 5.054519 6.844588 9.571713 9.897655 5.996815 7.570340 10.363566 7.207880 2.149482 12.462871 8.395667 5.367009 0.000000 4.433607 10.110825 7.005900 2.681775 3.127061 2.091381 2.099808 2.664279 2.636030 4.464180 3.370636 5.894575 3.862750 4.009746 1.108750 3.396615 4.344604 6.542027 6.915267 3.599065 5.118229 7.947191 8.253631 4.702996 5.946569 8.712590 5.779036 2.144369 10.829658 7.324670 4.886972 1.790274 0.000000 6.145413 12.800385 10.819789 4.254892 3.339720 2.162251 5.198601 3.309580 4.635544 7.171604 6.593055 8.614085 7.508880 3.348326 2.790075 1.088568 2.265104 9.529101 9.299337 7.382252 8.748058 10.895871 10.687072 8.502434 9.712513 11.425090 9.610207 3.210238 13.706943 11.042444 4.381464 2.768718 3.831403 0.000000 5.517329 12.168310 12.191455 6.586652 5.085161 3.320836 5.832775 3.353763 4.732569 7.069505 7.024148 8.321641 8.297345 2.255733 4.679604 2.222418 1.088146 9.388108 8.691551 8.546653 9.466438 10.613410 9.990300 9.863818 10.667978 10.888463 10.854361 5.291801 13.206611 12.644122 2.734998 4.990442 5.406296 2.744931 0.000000 4.337619 4.655337 5.613479 8.382567 8.582715 7.153636 4.241110 6.257771 4.870700 2.735673 2.988916 2.177736 2.885149 7.171075 7.119272 8.394829 8.428446 1.094341 3.433307 3.719567 2.968549 2.165332 3.914202 4.440565 3.821619 3.432176 4.479269 8.003998 4.951840 6.606303 7.089959 7.670466 6.111804 9.277211 9.374431 0.000000 2.920851 4.545039 8.564617 8.809951 7.862613 6.902983 4.842906 5.635663 4.526239 2.742810 4.036143 2.184686 4.973017 5.987795 7.436719 7.826354 7.371580 3.434799 1.096159 6.337489 4.910841 3.919462 2.161922 7.399294 6.203241 3.432090 7.340332 7.924888 5.853006 9.788051 5.497613 8.382723 6.801332 8.855353 8.099739 4.344462 0.000000 5.002373 8.740163 4.662793 4.760098 5.822049 4.736175 2.604630 4.721020 3.848237 4.016566 2.696420 5.013652 2.168322 6.063582 3.963235 6.059581 6.768310 5.017336 6.360987 1.094739 3.427162 6.320135 7.434346 2.172682 3.909867 7.421560 3.434064 4.828956 9.117601 4.960990 6.633035 4.171059 2.906525 6.569384 7.832002 4.225676 6.710885 0.000000 4.629308 5.520721 4.544558 7.221356 7.333141 6.965245 4.046978 6.263928 4.880935 2.935468 2.779130 2.793543 2.184824 7.364085 6.661100 8.292162 8.527496 2.909906 3.580614 3.432660 1.094035 3.736241 4.283276 3.921563 2.159690 4.348878 3.431730 6.978940 6.127165 5.851026 7.460401 7.440196 5.662695 9.081762 9.541348 3.006596 4.080514 4.336304 0.000000 6.124779 2.792450 6.785248 10.752907 10.846521 9.496622 6.610119 8.476222 7.088543 4.684213 5.293697 3.451559 5.113883 9.225196 9.546660 10.689921 10.567593 2.164777 3.917237 5.982199 4.645474 1.094067 3.453818 6.384565 5.139305 2.194716 5.999002 10.365817 2.592566 7.896799 8.945261 10.135829 8.550146 11.623860 11.443925 2.475897 5.013372 6.617049 4.318801 0.000000 5.231525 2.563752 9.400548 11.121671 10.317097 9.332381 7.034837 8.047792 6.876631 4.705583 5.970540 3.465724 6.548384 8.354326 9.812402 10.271049 9.762837 3.913849 2.182963 7.906134 6.099052 3.436695 1.094017 8.731666 7.117433 2.167463 8.381039 10.335314 4.026235 10.727688 7.755416 10.711006 9.082629 11.313107 10.440721 5.007975 2.508397 8.447821 5.150426 4.349620 0.000000 7.255570 9.609235 2.793469 5.860689 7.453883 6.988870 4.931819 7.131788 6.242535 5.936064 4.676539 6.575785 3.452127 8.506864 5.938278 8.287317 9.138813 6.206772 7.906080 2.168919 3.921703 7.237990 8.745997 1.094098 3.454000 8.454035 2.194018 6.433796 9.702721 2.590439 9.097511 5.981829 4.962874 8.635657 10.204974 5.310909 8.412988 2.490342 5.015492 7.247213 9.777278 0.000000 7.009971 6.808411 2.563587 7.993538 8.690452 8.664809 5.829301 8.243457 6.934245 5.268167 4.727432 5.090499 3.459971 9.487636 8.002658 10.045807 10.518813 4.669665 5.904336 3.909073 2.182100 5.134806 6.288145 3.436112 1.094163 5.937829 2.167498 8.177243 6.961648 4.024829 9.727107 8.595303 6.952379 10.682056 11.579900 4.402713 6.511696 5.003691 2.504610 5.228634 7.121866 4.349030 0.000000 7.376269 12.743881 8.007471 0.995108 2.412312 4.444482 5.273200 5.469776 5.745433 7.358679 6.248775 8.692172 6.286777 6.511656 3.259100 5.078175 6.311016 9.406475 9.518831 5.901545 7.074249 10.737503 10.833092 6.387203 7.485383 11.394396 7.176213 1.971053 13.507984 8.111917 7.488125 3.489458 3.565287 4.840810 7.145521 9.044260 9.240304 5.542400 7.598423 11.351202 11.542107 6.426566 8.267839 0.000000 8.707238 2.048584 9.770119 14.012555 13.792977 12.597053 9.836690 11.418128 10.080849 7.598670 8.519183 6.136979 8.478932 11.931477 12.816363 13.694401 13.347469 5.366623 5.714654 9.510024 7.743964 3.963945 4.431949 9.847845 8.139338 3.327608 9.205134 13.515705 1.099723 10.995728 11.419734 13.521374 11.879810 14.700913 14.107364 6.048070 6.593448 10.208472 7.084215 3.686551 4.490705 10.756634 7.846684 14.514496 0.000000 7.735213 2.133980 8.979282 13.019483 12.924711 11.469852 8.730275 10.321888 9.000134 6.604931 7.459835 5.220680 7.449075 10.859560 11.687155 12.564355 12.250301 4.234450 5.132563 8.360678 6.937874 2.886479 4.100836 8.762041 7.403150 2.782817 8.312934 12.531952 1.107267 10.093309 10.390401 12.301470 10.744074 13.555881 13.022862 4.749611 6.133399 8.952729 6.451651 2.389394 4.526165 9.603126 7.323612 13.612408 1.804414 0.000000 7.972402 2.133693 7.984360 12.664103 12.661515 11.580168 8.669949 10.514999 9.112755 6.591400 7.297136 5.199844 7.029121 11.210396 11.629210 12.771469 12.592542 4.218120 5.117468 7.976780 6.206344 2.871661 4.091683 8.185072 6.455692 2.771968 7.475563 12.296106 1.107282 9.203429 10.846682 12.296530 10.632148 13.725346 13.442585 4.740216 6.115299 8.747934 5.655434 2.385463 4.521447 9.078872 6.145266 13.158502 1.804772 1.810005 0.000000 9.218760 10.140435 2.133507 8.037901 9.708206 9.362091 7.130386 9.436863 8.442195 7.679847 6.601102 7.963602 5.207313 10.798663 8.312729 10.666169 11.492107 7.264855 9.228582 4.226385 5.131660 7.953084 9.790162 2.875459 4.100935 9.213302 2.777228 8.726747 9.923255 1.107518 11.317713 8.328983 7.336998 11.009077 12.558893 6.364050 9.899047 4.756055 6.132154 7.671196 10.809489 2.380830 4.532744 8.483787 10.891971 9.846892 9.118055 0.000000 9.227482 10.831284 2.133114 6.960126 8.735226 8.902975 6.935155 9.146046 8.263412 7.794853 6.586306 8.274593 5.203266 10.553488 7.702778 10.184013 11.132069 7.852730 9.473928 4.222867 5.119520 8.679991 10.179130 2.875182 4.088200 9.819148 2.773097 7.819335 10.811828 1.107413 11.176644 7.756431 6.813059 10.426445 12.203957 7.063024 9.982551 4.750947 6.111063 8.593345 11.146666 2.385937 4.510653 7.242232 11.782864 10.863580 10.007695 1.809288 0.000000 10.249825 10.722777 2.048778 8.701988 10.363545 10.454933 8.201559 10.549818 9.527674 8.644483 7.602944 8.840804 6.134160 11.940820 9.337160 11.776124 12.637346 8.196278 9.970800 5.366657 5.717991 8.762259 10.452365 3.962739 4.433794 9.894527 3.328602 9.495509 10.496335 1.099837 12.466829 9.442665 8.384163 12.091510 13.718805 7.440224 10.605585 6.057352 6.593131 8.493766 11.395545 3.684210 4.492063 8.962261 11.385500 10.584979 9.580990 1.805033 1.804981 0.000000 0.1615197 0.0889945 0.0603676 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= 323 325 327 327 327 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 25200 NPrTT= 128960 LenC2= 19537 LenP2D= 58273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 6.51D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 322 322 324 324 324 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1694.53874865989 -1694.51494867958 0.023799980304 -1694.91617027734 -0.401221597752 -1694.64725129307 0.268918984270 -1695.05575014562 -0.408498852558 -1695.08592223607 -0.030172090450 -1695.08895443070 -0.003032194623 -1695.08939693628 -0.000442505579 -1695.08947473688 -0.000077800602 -1695.08914230598 0.000332430900 -1695.08914843220 -0.000006126226 -1695.08914424262 0.000004189586 -1695.08915493968 -0.000010697064 -1695.08915537880 -0.000000439113 -1695.08915538714 -0.000000008346 -1695.08915538759 -0.000000000451 -1695.08915538759 0.000000000005 -1695.08915538763 -0.000000000045 -1695.08915539 18 1.690372737542e+03 -9.839968874874e+03 3.520995697523e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386138 IEndB= 386138 NGot= 939524096 MDV= 939276051 LenX= 939276051 LenY= 939154506 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. 1.02149251e+00 4.54027956e-01 8.44384165e-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 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000140704 -0.065911223 -0.002862205 0.022782834 -0.004317307 -0.025888299 0.011889386 0.020874639 0.026797960 0.003006373 0.015972832 0.026131702 -0.008997286 0.000792703 -0.035835952 -0.003012692 0.021372725 0.013361334 0.006208559 0.018892676 0.003073015 0.009760633 -0.005122085 -0.003611247 -0.040497892 0.009658640 -0.001027826 0.008579378 0.018553575 -0.000559270 0.003165266 -0.006038266 0.001271455 -0.005100031 0.007606266 0.002454809 0.003413052 0.006408311 -0.002502399 -0.006511296 -0.024620504 -0.010806743 -0.007750124 -0.010546024 0.008277657 -0.016064073 0.007090457 0.006172354 -0.009613100 -0.018736553 -0.009748035 0.004268074 -0.001335809 0.006004836 0.010075058 -0.001943433 -0.009903958 0.001332261 0.002487048 -0.003709942 0.003758089 0.007086178 0.007714468 -0.013107549 0.002193755 0.017991885 0.003101476 -0.000070900 -0.017509599 -0.006234275 -0.010404564 -0.018289300 0.001531989 0.002577263 0.017345632 -0.005778589 0.000795077 0.012272156 -0.003661321 -0.006050195 -0.012504439 0.009448792 -0.011512403 0.008281405 0.018922080 -0.004726957 0.006300047 0.009431385 0.017014336 -0.005034793 0.003748684 -0.002506231 -0.002782891 -0.003327017 0.003274635 0.006369000 0.004419452 0.005460865 0.000950373 -0.003834501 0.001745034 0.001221573 -0.003395764 -0.003611926 -0.002062553 -0.004418779 0.000926109 0.003063212 -0.003895716 0.001076064 -0.003219820 -0.002408687 -0.003649133 -0.003376608 -0.001976422 -0.003525618 0.003404765 0.006275492 -0.001514126 0.002188506 0.005199589 -0.001045434 -0.003215260 0.003265005 0.005793069 -0.001981048 0.002673763 0.004610318 0.003513640 0.000118498 0.007979475 -0.007321264 0.004053264 -0.000740149 -0.005039977 -0.005280010 -0.003127598 0.006889322 -0.003410611 0.004475697 0.007229351 -0.005560176 -0.001693929 -0.007344717 0.001284078 -0.005443242 -0.007376898 0.001982695 0.003475861 0.005234585 0.065911223 0.011294041 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1695.14274193544 -1695.14292793877 -0.000186003334 -1695.14292048851 0.000007450270 -1695.14293237161 -0.000011883109 -1695.14301631497 -0.000083943358 -1695.14302373188 -0.000007416913 -1695.14301524367 0.000008488219 -1695.14302591605 -0.000010672380 -1695.14302623547 -0.000000319422 -1695.14302623779 -0.000000002319 -1695.14302623805 -0.000000000263 -1695.14302623814 -0.000000000094 -1695.14302623812 0.000000000027 -1695.14302624 13 1.687885196338e+03 -9.649545723542e+03 3.427145224812e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386138 IEndB= 386138 NGot= 939524096 MDV= 939276051 LenX= 939276051 LenY= 939154506 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V -88.114565 -18.817407 -18.797689 -18.794432 -18.775498 -14.060334 -14.004387 -10.045654 -9.973514 -9.969521 -9.965236 -9.955328 -9.954808 -9.952992 -9.945620 -9.943762 -9.941134 -9.930832 -9.923814 -9.914375 -9.912619 -9.911645 -9.911462 -9.907309 -9.907140 -9.906229 -9.905904 -9.902493 -9.899241 -9.896701 -7.716050 -5.737851 -5.733590 -5.727477 -1.024226 -0.973129 -0.969549 -0.946219 -0.914302 -0.884362 -0.786428 -0.778200 -0.752898 -0.735428 -0.720834 -0.689719 -0.687574 -0.680991 -0.678650 -0.666696 -0.653637 -0.639936 -0.619607 -0.576932 -0.567692 -0.563431 -0.551878 -0.548929 -0.531285 -0.526548 -0.503266 -0.487806 -0.485434 -0.478487 -0.465338 -0.461371 -0.445824 -0.434351 -0.433072 -0.423536 -0.416891 -0.416460 -0.415210 -0.414484 -0.403352 -0.397626 -0.390888 -0.386938 -0.381973 -0.379957 -0.377618 -0.370727 -0.369323 -0.364327 -0.354517 -0.349392 -0.346571 -0.342395 -0.341611 -0.339576 -0.337023 -0.332111 -0.323471 -0.314974 -0.310436 -0.286969 -0.285926 -0.283604 -0.281654 -0.279381 -0.249244 -0.244189 -0.241364 -0.233933 -0.229926 -0.223746 -0.218219 -0.200603 -0.194247 -0.167349 -0.081057 -0.056637 -0.051588 -0.047297 -0.033133 -0.024578 -0.009840 0.008378 0.029445 0.031863 0.039991 0.042265 0.047114 0.063441 0.086959 0.087892 0.090912 0.093658 0.095068 0.103862 0.106215 0.114032 0.121439 0.127105 0.135642 0.140112 0.142024 0.146300 0.148888 0.151999 0.154618 0.155132 0.158872 0.162727 0.164762 0.166007 0.169894 0.178138 0.181404 0.184654 0.191180 0.195298 0.198857 0.204149 0.209477 0.211516 0.216823 0.222205 0.228031 0.228791 0.232318 0.239252 0.246608 0.259107 0.264777 0.271455 0.277982 0.281305 0.281681 0.286572 0.289302 0.293539 0.297090 0.299597 0.301841 0.305560 0.309231 0.312050 0.319970 0.325448 0.328035 0.329360 0.336261 0.339752 0.344398 0.352166 0.354295 0.355458 0.359419 0.362224 0.365413 0.372907 0.376753 0.379693 0.383150 0.390595 0.394184 0.395968 0.400362 0.404416 0.406212 0.408979 0.414012 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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 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 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 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 0.74108 1.22727 0.97889 1.00600 1.08900 0.87554 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0.83397 0.20459 0.04320 0.20527 1.17448 0.81401 0.77608 0.32827 0.77460 0.87090 0.87961 -0.03805 0.05349 0.05222 1.17448 0.81401 0.77567 0.33003 0.87017 0.79420 0.86020 0.03408 -0.05620 0.09226 1.17470 0.81402 0.81420 0.21713 0.72171 0.78851 0.90798 0.17922 0.06956 0.10934 1.17435 0.81432 0.74851 0.68782 0.83512 0.93055 0.86950 0.15116 0.18306 0.14363 1.17435 0.81432 0.74839 0.68659 0.94213 0.78912 0.90386 0.19589 0.12226 0.16039 0.51239 0.23646 0.50583 0.22897 0.48879 0.16663 0.51280 0.23539 0.51262 0.24009 0.51493 0.22205 0.51437 0.23957 0.51403 0.23746 0.51537 0.22157 0.51523 0.24155 0.51129 0.23681 0.51570 0.24524 0.51175 0.23665 0.47225 0.14521 0.51288 0.24039 0.51162 0.26561 0.51159 0.26507 0.51182 0.26767 0.51167 0.26604 0.51306 0.24168 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 S O O O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.231346 -0.262628 -0.264642 -0.415110 -0.210730 -0.173935 -0.118027 0.470225 -0.334344 -0.476404 0.266905 0.406207 0.309032 -0.381009 -0.509680 -0.190176 -0.291494 -0.380994 -0.363343 -0.392430 -0.350219 -0.358056 -0.361505 -0.366523 -0.366165 0.314389 0.311086 0.203619 -0.538018 -0.537278 0.251145 0.265193 0.344576 0.251811 0.247282 0.263022 0.246060 0.248515 0.263063 0.243216 0.251900 0.239064 0.251601 0.382543 0.246736 0.222771 0.223335 0.220517 0.222288 0.245261 0.00000 5.72460623e-01 1.40339504e+00 1.15072975e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4550 3.5671 2.9249 4.8369 -152.9010 -159.9099 -183.5309 -8.8916 4.2354 2.2100 12.5463 5.5374 -18.0837 -8.8916 4.2354 2.2100 66.2149 238.0550 49.7784 -42.0431 24.2419 107.2032 36.8325 54.5394 24.8208 21.2046 -11677.5426 -6678.7622 -932.3665 -121.5655 -352.0336 637.1459 277.7049 -698.4254 13.2250 -3453.4465 -2503.6323 -1343.2816 -256.5865 -41.3970 -51.7543 0 -1695.1430262 3.686E-9 4.364E-5 9.3278562,4.1168996,-13.4447558,-6.6106955,3.1488979,1.643062 C01 [X(C23H20N2O4S1)] 0.5724606 1.403395 1.1507298 @ -0.000132407 0.000064891 0.000003742 -0.000017859 0.000008810 -0.000021381 -0.000018418 -0.000042788 0.000012895 -0.000043232 -0.000014382 0.000012567 -0.000031782 -0.000030410 -0.000055739 0.000000457 0.000034000 0.000056220 0.000053396 0.000160203 0.000036215 -0.000047523 -0.000006769 0.000019452 0.000101178 -0.000258738 -0.000046092 0.000050381 0.000127619 0.000009271 -0.000044025 -0.000073634 -0.000040077 0.000037470 -0.000050437 -0.000035350 -0.000071148 0.000053243 0.000077871 0.000063322 0.000010451 -0.000024444 -0.000042909 -0.000012698 -0.000097202 -0.000019378 -0.000009359 -0.000019350 -0.000032965 0.000002992 -0.000022659 0.000003519 -0.000028458 -0.000002537 -0.000018919 0.000049542 0.000021587 0.000045707 -0.000085312 -0.000059916 0.000046214 0.000011448 -0.000015582 -0.000060033 0.000035754 0.000017202 0.000017890 0.000001570 0.000015701 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-0.000003528 0.000001093 400.3220999999997 AuxInfo=1/0/N:30,29,17,14,20,21,18,19,24,25,22,23,16,15,13,12,27,26,8,28,11,10,9,7,6,4,5,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,27.1/rA:50SOOOO1NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s1s7s8;s1;s7s10;s10;s11;s8;s6;s6;s14s16;s12;s12;s13;s13;s18;s19;s20;s21;s2s22s23;s3s24s25;s4s5s15;s2;s3;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s4;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000127736 EM64L-G09RevD.01 3-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C23H20N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 400.3220999999997 0 1 AuxInfo=1/0/N:30,29,17,14,20,21,18,19,24,25,22,23,16,15,13,12,27,26,8,28,11,10,9,7,6,4,5,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,27.1/rA:50SOOOO1NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s1s7s8;s1;s7s10;s10;s11;s8;s6;s6;s14s16;s12;s12;s13;s13;s18;s19;s20;s21;s2s22s23;s3s24s25;s4s5s15;s2;s3;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s4;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19349.inp" -scrdir="/scratch/" chk=000127736-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 000127736 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000286 0.000056 0.062086 0.019264 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.842095e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2839.3723012033 348 812 348 110 110 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.3220999999997 AuxInfo=1/0/N:30,29,17,14,20,21,18,19,24,25,22,23,16,15,13,12,27,26,8,28,11,10,9,7,6,4,5,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,27.1/rA:50SOOOO1NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s1s7s8;s1;s7s10;s10;s11;s8;s6;s6;s14s16;s12;s12;s13;s13;s18;s19;s20;s21;s2s22s23;s3s24s25;s4s5s15;s2;s3;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s4;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.746225 0.000000 8.347774 8.903649 0.000000 6.757740 12.250980 7.691986 0.000000 5.848983 11.874269 9.029381 2.328368 0.000000 4.190864 10.711535 9.003871 3.691170 2.898422 0.000000 2.659239 8.036013 6.487816 4.544990 4.453063 3.049774 0.000000 2.848258 9.502285 8.918528 4.758057 3.762296 1.414072 2.486995 0.000000 1.839195 8.185151 7.784729 5.040284 4.367548 2.526897 1.331833 1.444636 0.000000 1.825357 5.723752 6.693461 6.754149 6.356110 5.036008 2.370634 3.959714 2.543980 0.000000 2.655293 6.760605 5.733771 5.607330 5.596620 4.435654 1.406491 3.694090 2.297365 1.403693 0.000000 2.836118 4.252588 6.848326 8.127779 7.746764 6.492259 3.804569 5.358823 3.978792 1.471832 2.622822 0.000000 4.116632 6.919090 4.250344 5.705337 6.186990 5.419704 2.467536 4.946215 3.650663 2.592220 1.483796 3.294458 0.000000 3.286135 9.990403 10.283271 5.860875 4.518828 2.274368 3.803827 1.413366 2.575803 4.816878 4.864097 6.071056 6.218059 0.000000 4.924433 10.998740 8.034766 2.382424 2.496023 1.461514 2.979969 2.569782 3.100702 5.287446 4.336575 6.750831 4.947521 3.696816 0.000000 5.092551 11.782435 10.373134 4.429509 3.321140 1.391433 4.394684 2.281274 3.669441 6.212210 5.755946 7.632004 6.799691 2.278547 2.524477 0.000000 4.688653 11.410725 11.104100 5.698658 4.299636 2.271982 4.765172 2.299124 3.712568 6.129072 5.989413 7.440600 7.232004 1.427197 3.680268 1.403031 0.000000 4.044487 3.760229 6.284819 8.799175 8.735814 7.390671 4.527101 6.354943 4.950935 2.520440 3.226222 1.421957 3.390383 7.147662 7.497740 8.586343 8.483769 0.000000 3.248430 3.682307 7.945451 9.035317 8.350656 7.254459 4.855249 6.016663 4.762191 2.524689 3.815514 1.427122 4.555865 6.502692 7.669879 8.277069 7.907754 2.438363 0.000000 5.100644 8.088353 3.760855 5.246842 6.234205 5.453017 2.911229 5.295337 4.222708 3.792040 2.508012 4.580906 1.418489 6.646538 4.698874 6.823708 7.468454 4.481616 5.909134 0.000000 4.888743 6.286043 3.685759 6.642219 7.072814 6.658100 3.716949 6.122410 4.777363 3.175430 2.548569 3.341215 1.424456 7.340485 6.176861 8.030696 8.413963 3.258758 4.392200 2.436804 0.000000 5.195817 2.498089 6.914072 10.162071 10.068251 8.765178 5.927321 7.680350 6.293593 3.819024 4.613270 2.470916 4.653737 8.381512 8.902351 9.932442 9.751592 1.409668 2.823365 5.709280 4.231813 0.000000 4.591459 2.383700 8.462241 10.364342 9.729033 8.643025 6.177468 7.393713 6.138327 3.815876 5.040855 2.468439 5.563072 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7.565813 8.063654 7.313833 8.531367 8.893895 8.231896 9.328110 5.544702 10.549615 11.409325 0.000000 5.778599 11.763653 8.325424 2.542697 3.229785 2.123642 3.752062 3.346194 3.946631 6.096470 5.078714 7.540646 5.556581 4.331224 1.104481 2.812689 4.089568 8.162304 8.546839 5.054519 6.844587 9.571713 9.897655 5.996816 7.570340 10.363566 7.207880 2.149482 12.462871 8.395668 5.367009 0.000000 4.433607 10.110826 7.005901 2.681775 3.127060 2.091381 2.099808 2.664279 2.636030 4.464180 3.370636 5.894576 3.862751 4.009746 1.108750 3.396614 4.344604 6.542027 6.915267 3.599066 5.118229 7.947192 8.253631 4.702997 5.946569 8.712591 5.779036 2.144368 10.829658 7.324670 4.886972 1.790274 0.000000 6.145413 12.800386 10.819789 4.254892 3.339721 2.162251 5.198601 3.309580 4.635545 7.171604 6.593055 8.614085 7.508880 3.348326 2.790075 1.088568 2.265104 9.529101 9.299338 7.382253 8.748058 10.895871 10.687072 8.502434 9.712513 11.425090 9.610207 3.210238 13.706943 11.042444 4.381464 2.768718 3.831403 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8.740163 4.662793 4.760098 5.822049 4.736175 2.604630 4.721020 3.848237 4.016566 2.696420 5.013652 2.168322 6.063582 3.963235 6.059581 6.768310 5.017335 6.360988 1.094739 3.427162 6.320135 7.434345 2.172682 3.909866 7.421560 3.434063 4.828956 9.117601 4.960990 6.633035 4.171059 2.906525 6.569384 7.832002 4.225677 6.710885 0.000000 4.629308 5.520722 4.544559 7.221356 7.333140 6.965245 4.046978 6.263928 4.880934 2.935468 2.779130 2.793542 2.184824 7.364084 6.661100 8.292161 8.527495 2.909907 3.580613 3.432660 1.094035 3.736242 4.283276 3.921564 2.159690 4.348878 3.431730 6.978940 6.127165 5.851026 7.460400 7.440196 5.662695 9.081762 9.541347 3.006597 4.080513 4.336303 0.000000 6.124779 2.792450 6.785248 10.752906 10.846521 9.496622 6.610118 8.476222 7.088543 4.684213 5.293697 3.451558 5.113883 9.225196 9.546660 10.689920 10.567593 2.164777 3.917237 5.982199 4.645474 1.094065 3.453817 6.384565 5.139305 2.194715 5.999002 10.365817 2.592567 7.896799 8.945260 10.135828 8.550146 11.623859 11.443925 2.475896 5.013371 6.617049 4.318801 0.000000 5.231525 2.563752 9.400549 11.121672 10.317097 9.332382 7.034837 8.047792 6.876631 4.705584 5.970541 3.465724 6.548384 8.354327 9.812403 10.271050 9.762837 3.913849 2.182964 7.906134 6.099053 3.436695 1.094017 8.731666 7.117432 2.167464 8.381038 10.335314 4.026235 10.727688 7.755416 10.711006 9.082630 11.313108 10.440722 5.007975 2.508398 8.447822 5.150426 4.349620 0.000000 7.255570 9.609236 2.793469 5.860689 7.453883 6.988870 4.931819 7.131788 6.242535 5.936064 4.676539 6.575785 3.452127 8.506864 5.938278 8.287317 9.138813 6.206772 7.906081 2.168920 3.921703 7.237991 8.745997 1.094098 3.454000 8.454035 2.194018 6.433796 9.702722 2.590438 9.097511 5.981829 4.962874 8.635657 10.204975 5.310910 8.412989 2.490342 5.015492 7.247214 9.777278 0.000000 7.009971 6.808411 2.563588 7.993538 8.690452 8.664808 5.829301 8.243456 6.934245 5.268167 4.727432 5.090498 3.459970 9.487635 8.002658 10.045806 10.518813 4.669665 5.904336 3.909072 2.182101 5.134806 6.288145 3.436112 1.094163 5.937829 2.167498 8.177243 6.961648 4.024830 9.727106 8.595303 6.952379 10.682056 11.579899 4.402713 6.511696 5.003691 2.504610 5.228634 7.121866 4.349030 0.000000 7.376269 12.743881 8.007471 0.995108 2.412312 4.444481 5.273200 5.469776 5.745433 7.358678 6.248775 8.692171 6.286776 6.511656 3.259100 5.078176 6.311016 9.406474 9.518831 5.901544 7.074248 10.737503 10.833091 6.387202 7.485382 11.394395 7.176213 1.971053 13.507984 8.111917 7.488125 3.489458 3.565287 4.840810 7.145521 9.044260 9.240304 5.542400 7.598423 11.351201 11.542108 6.426565 8.267838 0.000000 8.707239 2.048584 9.770119 14.012556 13.792977 12.597054 9.836690 11.418128 10.080849 7.598671 8.519184 6.136979 8.478933 11.931477 12.816364 13.694402 13.347469 5.366624 5.714655 9.510024 7.743965 3.963946 4.431950 9.847845 8.139338 3.327609 9.205134 13.515705 1.099724 10.995728 11.419734 13.521375 11.879810 14.700913 14.107365 6.048070 6.593448 10.208472 7.084216 3.686552 4.490705 10.756635 7.846683 14.514497 0.000000 7.735214 2.133981 8.979282 13.019483 12.924711 11.469852 8.730275 10.321888 9.000134 6.604931 7.459836 5.220680 7.449075 10.859560 11.687156 12.564355 12.250300 4.234450 5.132563 8.360677 6.937874 2.886479 4.100836 8.762041 7.403150 2.782818 8.312934 12.531952 1.107268 10.093309 10.390401 12.301470 10.744075 13.555881 13.022862 4.749611 6.133400 8.952729 6.451652 2.389395 4.526165 9.603126 7.323612 13.612408 1.804415 0.000000 7.972402 2.133693 7.984359 12.664103 12.661514 11.580168 8.669949 10.514999 9.112754 6.591400 7.297136 5.199843 7.029121 11.210395 11.629210 12.771468 12.592541 4.218120 5.117468 7.976779 6.206344 2.871660 4.091683 8.185071 6.455692 2.771967 7.475562 12.296106 1.107282 9.203430 10.846681 12.296530 10.632148 13.725346 13.442584 4.740215 6.115298 8.747934 5.655434 2.385463 4.521446 9.078872 6.145265 13.158501 1.804772 1.810005 0.000000 9.218760 10.140436 2.133507 8.037901 9.708205 9.362091 7.130386 9.436863 8.442196 7.679847 6.601103 7.963602 5.207314 10.798663 8.312730 10.666170 11.492107 7.264856 9.228583 4.226385 5.131660 7.953085 9.790162 2.875460 4.100936 9.213302 2.777229 8.726747 9.923255 1.107518 11.317714 8.328984 7.336999 11.009077 12.558893 6.364051 9.899048 4.756055 6.132155 7.671197 10.809490 2.380830 4.532744 8.483786 10.891971 9.846893 9.118055 0.000000 9.227482 10.831285 2.133115 6.960126 8.735226 8.902975 6.935155 9.146046 8.263412 7.794853 6.586306 8.274593 5.203266 10.553488 7.702779 10.184013 11.132068 7.852730 9.473929 4.222868 5.119520 8.679991 10.179131 2.875182 4.088200 9.819148 2.773098 7.819335 10.811828 1.107412 11.176643 7.756432 6.813059 10.426446 12.203958 7.063024 9.982551 4.750947 6.111064 8.593345 11.146667 2.385937 4.510654 7.242232 11.782864 10.863581 10.007695 1.809287 0.000000 10.249825 10.722778 2.048778 8.701988 10.363544 10.454933 8.201559 10.549818 9.527673 8.644482 7.602944 8.840804 6.134160 11.940820 9.337160 11.776123 12.637346 8.196278 9.970800 5.366657 5.717991 8.762259 10.452364 3.962739 4.433795 9.894526 3.328602 9.495509 10.496335 1.099836 12.466829 9.442665 8.384163 12.091510 13.718805 7.440224 10.605585 6.057351 6.593131 8.493766 11.395545 3.684209 4.492063 8.962260 11.385500 10.584979 9.580990 1.805032 1.804981 0.000000 C23H20N2O4S 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 0 400.3220999999997 AuxInfo=1/0/N:30,29,17,14,20,21,18,19,24,25,22,23,16,15,13,12,27,26,8,28,11,10,9,7,6,4,5,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,27.1/rA:50SOOOO1NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s1s7s8;s1;s7s10;s10;s11;s8;s6;s6;s14s16;s12;s12;s13;s13;s18;s19;s20;s21;s2s22s23;s3s24s25;s4s5s15;s2;s3;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s4;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1615197 0.0889945 0.0603676 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= 25200 NPrTT= 128960 LenC2= 19537 LenP2D= 58273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 6.51D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 322 322 322 324 324 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1694.63747770908 -1694.56443047116 0.073047237929 -1694.97584208568 -0.411411614524 -1694.71637926113 0.259462824548 -1695.10148251402 -0.385103252886 -1695.13871887796 -0.037236363942 -1695.14246476404 -0.003745886086 -1695.14276726916 -0.000302505116 -1695.14292993069 -0.000162661528 -1695.14293521151 -0.000005280821 -1695.14300176544 -0.000066553930 -1695.14301330550 -0.000011540061 -1695.14300935522 0.000003950282 -1695.14301416947 -0.000004814248 -1695.14301428816 -0.000000118696 -1695.14301429585 -0.000000007687 -1695.14301429608 -0.000000000233 -1695.14301429610 -0.000000000020 -1695.14301429616 -0.000000000054 -1695.14301430 19 1.687885297561e+03 -9.649545964024e+03 3.427145350964e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 386710 IEndB= 386710 NGot= 939524096 MDV= 939275479 LenX= 939275479 LenY= 939153934 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523244 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= 640000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.62D-14 1.00D-09 XBig12= 1.53D+03 2.93D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.62D-14 1.00D-09 XBig12= 3.58D+02 2.67D+00. 150 vectors produced by pass 2 Test12= 2.62D-14 1.00D-09 XBig12= 1.51D+00 9.16D-02. 150 vectors produced by pass 3 Test12= 2.62D-14 1.00D-09 XBig12= 1.40D-03 2.23D-03. 123 vectors produced by pass 4 Test12= 2.62D-14 1.00D-09 XBig12= 2.97D-07 4.17D-05. 25 vectors produced by pass 5 Test12= 2.62D-14 1.00D-09 XBig12= 3.53D-11 5.96D-07. 3 vectors produced by pass 6 Test12= 2.62D-14 1.00D-09 XBig12= 7.10D-15 7.46D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 751 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 348.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 492.296 -14.867 380.765 -27.266 -18.726 172.103 896.589 -19.865 744.764 -87.523 -81.805 328.637 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9719.100S Mon Jul 3 22:39:35 2017 -88.11456 -18.81741 -18.79769 -18.79443 -18.77550 -14.06034 -14.00440 -10.04566 -9.97351 -9.96952 -9.96525 -9.95533 -9.95481 -9.95299 -9.94563 -9.94376 -9.94113 -9.93082 -9.92382 -9.91437 -9.91262 -9.91164 -9.91146 -9.90731 -9.90714 -9.90622 -9.90590 -9.90249 -9.89924 -9.89670 -7.71604 -5.73785 -5.73358 -5.72747 -1.02423 -0.97313 -0.96954 -0.94622 -0.91430 -0.88436 -0.78643 -0.77820 -0.75290 -0.73543 -0.72083 -0.68972 -0.68757 -0.68099 -0.67865 -0.66670 -0.65364 -0.63994 -0.61961 -0.57693 -0.56769 -0.56343 -0.55188 -0.54893 -0.53128 -0.52655 -0.50327 -0.48781 -0.48543 -0.47849 -0.46534 -0.46137 -0.44582 -0.43435 -0.43307 -0.42354 -0.41689 -0.41646 -0.41521 -0.41448 -0.40335 -0.39763 -0.39089 -0.38694 -0.38197 -0.37996 -0.37762 -0.37073 -0.36932 -0.36433 -0.35452 -0.34939 -0.34657 -0.34239 -0.34161 -0.33958 -0.33702 -0.33211 -0.32347 -0.31497 -0.31044 -0.28697 -0.28592 -0.28360 -0.28165 -0.27938 -0.24924 -0.24419 -0.24136 -0.23393 -0.22993 -0.22375 -0.21822 -0.20060 -0.19425 -0.16735 -0.08106 -0.05664 -0.05159 -0.04730 -0.03314 -0.02458 -0.00984 0.00838 0.02944 0.03186 0.04000 0.04226 0.04711 0.06344 0.08697 0.08788 0.09090 0.09367 0.09507 0.10386 0.10622 0.11402 0.12144 0.12710 0.13564 0.14011 0.14203 0.14630 0.14887 0.15199 0.15462 0.15513 0.15887 0.16273 0.16477 0.16601 0.16990 0.17814 0.18141 0.18465 0.19119 0.19529 0.19885 0.20415 0.20946 0.21151 0.21683 0.22219 0.22805 0.22878 0.23233 0.23925 0.24655 0.25913 0.26473 0.27144 0.27797 0.28130 0.28166 0.28659 0.28931 0.29355 0.29706 0.29960 0.30182 0.30558 0.30925 0.31206 0.31997 0.32545 0.32803 0.32938 0.33624 0.33973 0.34436 0.35215 0.35431 0.35546 0.35939 0.36222 0.36539 0.37290 0.37675 0.37971 0.38317 0.39058 0.39415 0.39596 0.40037 0.40439 0.40621 0.40898 0.41404 0.41897 0.42527 0.42856 0.43446 0.44018 0.44339 0.44442 0.44825 0.45354 0.45738 0.46223 0.46847 0.47546 0.48437 0.49378 0.49502 0.50487 0.51211 0.52000 0.53024 0.53224 0.54652 0.55728 0.57275 0.58408 0.59122 0.59614 0.59696 0.60469 0.60936 0.61507 0.62102 0.62483 0.62949 0.63210 0.63862 0.64072 0.66002 0.66392 0.67469 0.68534 0.69178 0.71261 0.72377 0.72963 0.73411 0.74418 0.76128 0.77131 0.77966 0.78646 0.79213 0.80889 0.81546 0.82690 0.83484 0.84794 0.85140 0.85878 0.86724 0.86820 0.89450 0.89895 0.91321 0.91835 0.92407 0.93012 0.93603 0.96271 0.96992 0.97782 0.99328 1.00237 1.01158 1.01901 1.02470 1.04258 1.04373 1.04627 1.05237 1.06814 1.07038 1.07827 1.08209 1.09742 1.10874 1.11380 1.13167 1.15221 1.15885 1.17353 1.18519 1.22006 1.23290 1.24624 1.25276 1.27144 1.28620 1.30407 1.36759 1.37803 1.38444 1.39664 1.48278 1.49305 1.51880 1.53156 1.57448 1.67590 1.78136 1.79276 5.10771 5.16301 5.27794 7.51184 22.26681 22.35571 22.38788 22.40873 22.46711 22.49825 22.50820 22.51048 22.56730 22.57064 22.57971 22.58307 22.59122 22.59574 22.64316 22.68980 22.70036 22.71310 22.73293 22.74321 22.76231 22.78658 22.79238 31.51258 31.56946 41.44172 41.51769 41.55398 41.55794 191.78296 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 S O O O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.231145 -0.262663 -0.264596 -0.415062 -0.210648 -0.173809 -0.117851 0.469981 -0.334096 -0.476402 0.266744 0.406186 0.309396 -0.381038 -0.509682 -0.190110 -0.291471 -0.380963 -0.363239 -0.392636 -0.350411 -0.358067 -0.361522 -0.366326 -0.366203 0.314496 0.310738 0.203394 -0.537974 -0.537292 0.251176 0.265211 0.344595 0.251796 0.247281 0.262979 0.246014 0.248639 0.263079 0.243168 0.251902 0.239071 0.251611 0.382563 0.246730 0.222755 0.223313 0.220522 0.222314 0.245259 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 S O O O O N N C C C C C C C C C C C C C C C C C C C C C C C 0.231145 -0.262663 -0.264596 -0.032498 -0.210648 -0.173809 -0.117851 0.469981 -0.334096 -0.476402 0.266744 0.406186 0.309396 -0.129861 0.100124 0.061686 -0.044189 -0.117984 -0.117225 -0.143997 -0.087332 -0.114899 -0.109620 -0.127254 -0.114592 0.314496 0.310738 0.203394 0.154824 0.150803 0.00000 -5.08500024e-01 1.47053908e+00 -1.09568405e+00 4.92296283e+02 -1.48673801e+01 3.80764999e+02 -2.72660579e+01 -1.87260155e+01 1.72103378e+02 -3.5783 -2.0018 -0.0009 -0.0001 0.0014 2.6713 12.4226 23.6757 26.5156 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2472 23.6674 26.4958 31.9630 32.9914 41.5001 51.8707 54.4066 70.1784 93.4616 97.8258 107.6621 121.5044 135.7779 160.0702 172.8234 190.6170 199.6750 217.6122 236.8971 239.2764 252.2030 264.7302 276.9700 292.1962 331.4869 336.7908 364.4112 387.6726 410.9407 415.2974 420.8468 433.8954 453.4914 459.6880 496.8418 513.6553 522.6188 542.1708 556.6578 559.9467 575.1439 600.6659 616.2762 626.4223 628.5003 630.9375 653.4863 666.8773 683.5099 725.3601 730.3329 735.0618 754.1664 764.4018 769.9303 803.3039 810.2315 815.4890 817.5393 838.0591 840.2654 853.5552 869.2766 878.5593 919.5593 937.0802 946.8655 947.5980 965.0472 968.0106 973.4800 985.8878 987.2748 1001.3858 1005.3026 1036.6383 1053.2935 1081.0076 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