Gaussian 09 GINC-KIMIK2075 CBGUSER 000291517 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 432.38709999999963 0 1 AuxInfo=1/0/N:17,31,30,28,29,26,27,19,18,24,25,22,23,16,15,14,12,21,20,10,9,13,11,8,7,5,6,3,4,2,1/E:(4,5)(6,7)(10,11)(12,13)(26,27)(28,29)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2,26.1,27.1,28.1,29.1/rA:49SSO1O1O1O1N2N2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s9;s7s9;s11;s8s10;s12s13;s9;s10;s12;s15;s16s18;s1;s2;s20;s20;s21;s21;s22;s23;s24;s25;s26s27;s28s29;s14;s15;s16;s17;s17;s17;s18;s19;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10044.inp" -scrdir="/scratch/" chk=000291517.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291517 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 32 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 31.9720718 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 2 7 8 9 9 9 10 10 11 12 12 13 14 15 15 16 16 17 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 31 3 4 7 20 5 6 8 21 11 13 10 11 15 13 16 12 14 17 14 32 18 33 19 34 35 36 37 19 38 39 22 23 24 25 26 40 27 41 28 42 29 43 30 44 30 45 31 46 31 47 48 49 1.4491 1.4507 1.7201 1.7237 1.4553 1.4437 1.721 1.7281 1.2836 1.2893 1.4127 1.4976 1.3991 1.4947 1.3986 1.5081 1.3433 1.4822 1.4796 1.1037 1.4007 1.0929 1.4006 1.0934 1.1005 1.1042 1.1118 1.3953 1.0898 1.0898 1.3989 1.3989 1.398 1.3987 1.3978 1.0957 1.398 1.0961 1.3987 1.0951 1.3977 1.0966 1.3995 1.0889 1.3992 1.0892 1.3989 1.0888 1.3997 1.0888 1.0909 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 5 5 5 6 6 8 1 2 10 10 11 9 9 13 7 7 9 11 11 14 8 8 10 12 12 13 9 9 18 10 10 19 12 12 12 35 35 36 15 15 19 16 16 18 1 1 22 2 2 24 20 20 26 20 20 27 21 21 28 21 21 29 22 22 30 23 23 30 24 24 31 25 25 31 26 26 27 28 28 29 1 1 1 1 1 1 2 2 2 2 2 2 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 4 7 20 7 20 20 6 8 21 8 21 21 11 13 11 15 15 13 16 16 9 12 12 14 17 17 10 14 14 13 32 32 18 33 33 19 34 34 35 36 37 36 37 37 19 38 38 18 39 39 22 23 23 24 25 25 26 40 40 27 41 41 28 42 42 29 43 43 30 44 44 30 45 45 31 46 46 31 47 47 27 48 48 29 49 49 118.7978 108.1765 110.064 106.0694 110.3917 101.8823 119.3207 107.3663 109.2952 107.4196 110.2658 101.6507 132.6901 128.9566 119.6007 119.7197 120.6761 119.0701 119.8454 121.0821 117.9009 127.8389 114.2377 119.1239 118.3546 122.5152 119.3232 125.9892 114.6775 122.74 121.4131 115.8426 120.0775 119.7651 120.1559 120.0554 119.6534 120.2903 112.5982 113.704 110.8909 106.4778 105.7587 106.9113 120.1705 119.672 120.1571 120.1275 119.7032 120.1692 119.8744 119.8321 120.2926 119.9831 119.7243 120.2909 119.8679 120.189 119.9404 119.8537 120.2466 119.8972 119.8578 120.2964 119.8445 119.894 120.0903 120.0139 119.8603 120.0078 120.1318 119.8712 119.966 120.1628 119.8656 119.9716 120.1625 119.8446 120.0154 120.1398 120.2539 119.8731 119.8729 120.2468 119.8902 119.8629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 20 3 3 4 4 7 7 5 6 21 5 5 6 6 8 8 1 1 2 2 11 11 15 15 10 10 15 15 10 10 11 11 9 9 16 16 9 9 13 13 7 7 9 9 11 11 17 17 11 11 11 14 14 14 8 8 10 10 9 9 33 33 10 10 34 34 15 15 38 38 1 1 23 23 1 1 22 22 2 2 25 25 2 2 24 24 20 20 40 40 20 20 41 41 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 45 24 24 46 46 25 25 47 47 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 7 7 7 20 20 20 20 20 20 8 8 8 21 21 21 21 21 21 11 11 13 13 10 10 10 10 11 11 11 11 15 15 15 15 13 13 13 13 16 16 16 16 12 12 12 12 14 14 14 14 17 17 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 11 11 11 22 23 22 23 22 23 13 13 13 24 25 24 25 24 25 9 12 10 14 13 16 13 16 7 12 7 12 18 33 18 33 8 14 8 14 19 34 19 34 14 17 14 17 13 32 13 32 35 36 37 35 36 37 12 32 12 32 19 38 19 38 18 39 18 39 16 39 16 39 26 40 26 40 27 41 27 41 28 42 28 42 29 43 29 43 30 44 30 44 30 45 30 45 31 46 31 46 31 47 31 47 27 48 27 48 26 48 26 48 29 49 29 49 28 49 28 49 51.9694 -76.5085 167.9507 -156.0706 23.5871 -22.9999 156.6578 89.3331 -91.0092 34.7594 -94.7253 149.4668 -169.7891 9.7385 -36.7616 142.766 76.9397 -103.5327 179.2443 -2.5916 179.2757 -1.9406 1.6822 -178.8831 -178.9929 0.4417 151.2213 -27.1887 -28.097 153.493 0.1447 -179.4072 179.4622 -0.0897 -157.6405 23.4425 22.932 -155.9849 -0.6772 178.9749 178.7459 -1.602 -150.2982 28.8136 27.9224 -152.9658 -2.5947 178.1904 178.3323 -0.8827 158.0846 36.8674 -83.6383 -22.8356 -144.0527 95.4415 157.6702 -23.0743 -23.4969 155.7587 -0.4981 179.7524 179.052 -0.6975 0.3264 -179.8032 -179.3235 0.5469 0.2634 -179.6064 -179.9884 0.1418 179.8564 0.4504 0.2003 -179.2057 -179.8677 -0.4508 -0.2115 179.2054 179.7678 0.1818 0.2429 -179.3431 -179.7237 -0.2125 -0.1975 179.3137 -0.0087 -179.8796 179.3988 -0.4722 0.0309 179.9468 -179.388 0.5279 -0.1101 -179.9201 179.4777 -0.3322 0.0195 179.8591 -179.4921 0.3475 -0.1716 179.9583 179.6992 -0.1709 0.1605 -179.9694 -179.7553 0.1148 -0.0672 -179.9312 179.7423 -0.1216 0.1126 179.9766 -179.7268 0.1372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 294 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 49 49 49 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= 26565 NPrTT= 135124 LenC2= 19970 LenP2D= 58883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 362 RedAO= T EigKep= 2.62D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00372 0.00722 0.00910 0.01162 0.01311 0.01407 0.01622 0.01679 0.01730 0.01830 0.01847 0.01893 0.02064 0.02092 0.02092 0.02096 0.02098 0.02098 0.02102 0.02105 0.02105 0.02106 0.02107 0.02108 0.02109 0.02110 0.02110 0.02111 0.02112 0.02113 0.02119 0.02126 0.02140 0.02149 0.02166 0.02588 0.03393 0.03650 0.06395 0.07345 0.07730 0.09854 0.11706 0.12074 0.13719 0.14191 0.14761 0.15275 0.15864 0.15881 0.15960 0.15995 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16009 0.16021 0.16070 0.16108 0.16308 0.18758 0.19945 0.21980 0.22000 0.22001 0.22005 0.22024 0.22242 0.22629 0.23343 0.23510 0.23683 0.23726 0.24607 0.24677 0.24992 0.25007 0.25031 0.25193 0.25490 0.25907 0.27406 0.30511 0.31420 0.32513 0.32745 0.32918 0.33034 0.33324 0.33400 0.33837 0.33967 0.34068 0.34119 0.34166 0.34237 0.34423 0.34524 0.34704 0.34725 0.34777 0.34835 0.34858 0.34910 0.34939 0.34951 0.34995 0.40091 0.41569 0.41681 0.41742 0.41888 0.41903 0.44489 0.44668 0.45671 0.45693 0.45743 0.45758 0.45811 0.45847 0.45872 0.45966 0.46118 0.46517 0.48046 0.52378 0.56524 0.68104 0.78209 0.90498 0.95608 0.97153 1.32648 RFO step: Lambda=-3.04544629D-08. 1 2 0.00095849 0.00000036 0.00000020 0.00000001 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 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 D117 D118 D119 D120 3.08753 3.08780 3.66697 3.56089 3.08964 3.08156 3.64857 3.55622 2.51155 2.52025 2.69150 2.84940 2.68531 2.81324 2.68272 2.82176 2.60308 2.84926 2.76800 2.06800 2.65777 2.06523 2.65653 2.06664 2.08108 2.09087 2.09142 2.67916 2.06936 2.06925 2.65175 2.65193 2.65222 2.65175 2.67299 2.06836 2.67289 2.06825 2.67274 2.06852 2.67294 2.06870 2.67397 2.06892 2.67413 2.06892 2.67441 2.06892 2.67401 2.06889 2.07000 2.07001 2.10882 1.94730 1.87492 1.94517 1.87437 1.65356 2.09487 1.93918 1.89089 1.89344 1.90046 1.70434 2.20205 2.02984 2.11314 2.07583 2.09420 2.08956 2.09426 2.09936 1.95911 2.26901 2.05507 2.08282 2.12018 2.08018 2.02103 2.21036 2.05180 2.17326 2.05978 2.05007 2.10709 2.06440 2.11169 2.10231 2.06308 2.11780 1.92499 1.95067 1.94795 1.88997 1.88833 1.85915 2.09669 2.09038 2.09612 2.09018 2.09504 2.09796 2.05676 2.05776 2.16798 2.05796 2.05617 2.16856 2.04960 2.10411 2.12919 2.04965 2.10506 2.12819 2.04914 2.10527 2.12854 2.04957 2.10376 2.12962 2.09733 2.08733 2.09852 2.09725 2.08735 2.09858 2.09713 2.08783 2.09821 2.09680 2.08794 2.09844 2.10448 2.08931 2.08934 2.10510 2.08895 2.08909 1.18381 -1.23111 3.11851 -2.67931 0.42431 -0.38617 2.71745 1.60765 -1.57192 1.05594 -1.28277 3.02972 -2.73606 0.37327 -0.43023 2.67911 1.53480 -1.63905 -3.13274 0.00991 3.10979 -0.03314 0.00377 -3.13565 3.14093 0.00151 3.11177 -0.03074 -0.02535 3.11533 0.00094 -3.13997 3.13815 -0.00276 -3.11685 0.02595 0.02256 -3.11782 -0.00289 3.13930 3.14089 -0.00010 -3.11525 0.02933 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0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00011 -0.00010 0.00048 0.00049 0.00047 0.00048 0.00057 0.00058 -0.00007 -0.00006 -0.00006 0.00009 0.00011 0.00009 0.00011 0.00019 0.00021 0.00006 0.00010 0.00005 -0.00011 0.00006 0.00012 0.00006 0.00012 -0.00026 -0.00029 -0.00026 -0.00029 -0.00007 -0.00006 -0.00007 -0.00006 0.00000 0.00016 -0.00005 0.00010 -0.00007 -0.00007 -0.00002 -0.00001 0.00026 0.00007 0.00031 0.00011 -0.00010 -0.00024 0.00009 -0.00005 -0.00030 -0.00033 -0.00033 -0.00050 -0.00052 -0.00052 0.00003 0.00018 -0.00014 0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00006 0.00006 0.00004 0.00004 -0.00001 -0.00003 -0.00002 -0.00004 0.00000 0.00001 0.00001 0.00002 0.00003 0.00000 0.00001 -0.00003 -0.00006 -0.00002 -0.00004 0.00001 0.00002 0.00001 0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00005 0.00003 0.00005 0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00007 0.00007 -0.00020 -0.00001 0.00001 0.00011 0.00030 -0.00003 -0.00003 -0.00001 0.00001 0.00006 0.00000 0.00005 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00015 0.00007 0.00019 -0.00007 0.00004 -0.00002 -0.00012 -0.00005 0.00010 0.00005 0.00005 0.00011 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00003 -0.00002 0.00000 -0.00002 0.00005 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00002 0.00005 0.00001 0.00001 -0.00010 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00002 0.00002 -0.00004 0.00002 -0.00001 -0.00003 0.00004 -0.00001 0.00002 -0.00001 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0.00002 0.00001 0.00001 -0.00001 0.00005 0.00003 0.00005 0.00004 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 3.08760 3.08787 3.66677 3.56088 3.08965 3.08167 3.64887 3.55619 2.51152 2.52024 2.69152 2.84946 2.68531 2.81329 2.68272 2.82177 2.60308 2.84926 2.76799 2.06800 2.65779 2.06523 2.65655 2.06664 2.08109 2.09086 2.09143 2.67916 2.06936 2.06925 2.65175 2.65194 2.65222 2.65177 2.67301 2.06836 2.67290 2.06825 2.67275 2.06852 2.67296 2.06869 2.67397 2.06892 2.67413 2.06892 2.67441 2.06892 2.67401 2.06889 2.07000 2.07002 2.10877 1.94715 1.87499 1.94536 1.87429 1.65359 2.09485 1.93906 1.89084 1.89354 1.90051 1.70439 2.20216 2.02983 2.11313 2.07583 2.09421 2.08957 2.09426 2.09936 1.95913 2.26902 2.05504 2.08285 2.12015 2.08018 2.02101 2.21040 2.05177 2.17327 2.05978 2.05007 2.10710 2.06439 2.11169 2.10231 2.06310 2.11777 1.92501 1.95072 1.94796 1.88998 1.88823 1.85916 2.09668 2.09038 2.09612 2.09018 2.09503 2.09797 2.05672 2.05778 2.16800 2.05798 2.05613 2.16858 2.04959 2.10408 2.12923 2.04965 2.10508 2.12817 2.04913 2.10527 2.12855 2.04955 2.10375 2.12964 2.09733 2.08734 2.09851 2.09725 2.08736 2.09857 2.09713 2.08785 2.09820 2.09680 2.08795 2.09844 2.10449 2.08930 2.08933 2.10511 2.08893 2.08909 1.18358 -1.23130 3.11833 -2.67854 0.42504 -0.38547 2.71811 1.60854 -1.57106 1.05562 -1.28305 3.02934 -2.73589 0.37344 -0.43008 2.67925 1.53510 -1.63876 -3.13258 0.01002 3.10996 -0.03310 0.00384 -3.13555 3.14099 0.00160 3.11129 -0.03117 -0.02581 3.11491 0.00088 -3.14002 3.13808 -0.00282 -3.11663 0.02629 0.02275 -3.11752 -0.00294 3.13925 3.14087 -0.00012 -3.11482 0.02970 0.02783 -3.11085 0.00296 -3.12470 -3.14149 0.01404 3.11329 1.00972 -1.07036 -0.02538 -2.12896 2.07415 3.11241 -0.04305 -0.03067 3.09706 -0.00205 3.13999 3.13883 -0.00232 0.00178 -3.13965 -3.14043 0.00132 0.00071 -3.14104 -3.14133 0.00011 3.10967 -0.00658 0.00869 -3.10755 -3.11045 0.00593 -0.00950 3.10688 3.11682 -0.00216 0.00976 -3.10922 -3.11637 0.00196 -0.00928 3.10905 0.00078 -3.13680 3.11664 -0.02095 0.00083 3.13788 -3.11520 0.02186 -0.00074 -3.13879 3.11792 -0.02013 -0.00023 3.13795 -3.11819 0.01999 -0.00896 -3.13937 3.12860 -0.00181 0.00812 3.13853 -3.12890 0.00151 -0.00822 -3.13944 3.12981 -0.00141 0.00872 3.13994 -3.12944 0.00178 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.003663 0.000958 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.019145e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 2 2 7 8 9 9 9 10 10 11 12 12 13 14 15 15 16 16 17 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 31 3 4 7 20 5 6 8 21 11 13 10 11 15 13 16 12 14 17 14 32 18 33 19 34 35 36 37 19 38 39 22 23 24 25 26 40 27 41 28 42 29 43 30 44 30 45 31 46 31 47 48 49 1.6339 1.634 1.9405 1.8843 1.635 1.6307 1.9307 1.8819 1.3291 1.3337 1.4243 1.5078 1.421 1.4887 1.4196 1.4932 1.3775 1.5078 1.4648 1.0943 1.4064 1.0929 1.4058 1.0936 1.1013 1.1064 1.1067 1.4178 1.0951 1.095 1.4032 1.4033 1.4035 1.4032 1.4145 1.0945 1.4144 1.0945 1.4144 1.0946 1.4145 1.0947 1.415 1.0948 1.4151 1.0948 1.4152 1.0948 1.415 1.0948 1.0954 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 7 5 5 5 6 6 8 1 2 10 10 11 9 9 13 7 7 9 11 11 14 8 8 10 12 12 13 9 9 18 10 10 19 12 12 12 35 35 36 15 15 19 16 16 18 1 1 22 2 2 24 20 20 26 20 20 27 21 21 28 21 21 29 22 22 30 23 23 30 24 24 31 25 25 31 26 26 27 28 28 29 1 1 1 1 1 1 2 2 2 2 2 2 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 4 7 20 7 20 20 6 8 21 8 21 21 11 13 11 15 15 13 16 16 9 12 12 14 17 17 10 14 14 13 32 32 18 33 33 19 34 34 35 36 37 36 37 37 19 38 38 18 39 39 22 23 23 24 25 25 26 40 40 27 41 41 28 42 42 29 43 43 30 44 44 30 45 45 31 46 46 31 47 47 27 48 48 29 49 49 120.8266 111.5722 107.4252 111.4503 107.3932 94.742 120.0272 111.1067 108.3399 108.4864 108.8885 97.6516 126.1685 116.301 121.0739 118.9365 119.9891 119.7227 119.9924 120.2847 112.2485 130.0046 117.7469 119.3369 121.4772 119.1857 115.7964 126.6441 117.5595 124.5184 118.0167 117.4603 120.7276 118.2814 120.991 120.4534 118.2057 121.341 110.294 111.7649 111.6095 108.2874 108.1935 106.5216 120.1314 119.7699 120.0987 119.7585 120.0371 120.2044 117.8436 117.9012 124.2161 117.9125 117.8098 124.2495 117.4336 120.5563 121.9935 117.4365 120.6111 121.936 117.4073 120.6232 121.9562 117.4315 120.5364 122.0182 120.1683 119.5952 120.2362 120.1638 119.5961 120.2396 120.1569 119.6241 120.2187 120.1377 119.6302 120.2318 120.578 119.7086 119.7104 120.6132 119.688 119.6962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 20 3 3 4 4 7 7 5 6 21 5 5 6 6 8 8 1 1 2 2 11 11 15 15 10 10 15 15 10 10 11 11 9 9 16 16 9 9 13 13 7 7 9 9 11 11 17 17 11 11 11 14 14 14 8 8 10 10 9 9 33 33 10 10 34 34 15 15 38 38 1 1 23 23 1 1 22 22 2 2 25 25 2 2 24 24 20 20 40 40 20 20 41 41 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 45 24 24 46 46 25 25 47 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 7 7 7 20 20 20 20 20 20 8 8 8 21 21 21 21 21 21 11 11 13 13 10 10 10 10 11 11 11 11 15 15 15 15 13 13 13 13 16 16 16 16 12 12 12 12 14 14 14 14 17 17 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 11 11 11 22 23 22 23 22 23 13 13 13 24 25 24 25 24 25 9 12 10 14 13 16 13 16 7 12 7 12 18 33 18 33 8 14 8 14 19 34 19 34 14 17 14 17 13 32 13 32 35 36 37 35 36 37 12 32 12 32 19 38 19 38 18 39 18 39 16 39 16 39 26 40 26 40 27 41 27 41 28 42 28 42 29 43 29 43 30 44 30 44 30 45 30 45 31 46 31 46 31 47 31 47 27 48 27 48 26 48 26 48 29 49 29 49 28 49 28 67.8275 -70.5372 178.6773 -153.5129 24.3112 -22.1259 155.6983 92.1115 -90.0644 60.5007 -73.4974 173.5902 -156.7648 21.387 -24.6503 153.5014 87.9378 -93.9105 -179.4926 0.5676 178.1777 -1.8987 0.216 -179.6596 179.9622 0.0866 178.2911 -1.7611 -1.4524 178.4954 0.0536 -179.9072 179.8026 -0.1582 -178.5826 1.4866 1.2926 -178.6382 -0.1653 179.8689 179.9598 -0.006 -178.4907 1.6804 1.5724 -178.2566 0.1673 -179.0296 -179.9998 0.8033 178.4002 57.8779 -61.299 -1.429 -121.9513 118.8718 178.3437 -2.4554 -1.7339 177.467 -0.1168 179.9073 179.8429 -0.133 0.1025 -179.8902 -179.9328 0.0745 0.0383 -179.969 -179.9859 0.0068 178.1722 -0.3747 0.4977 -178.0492 -178.2165 0.3393 -0.5432 178.0126 178.5802 -0.1221 0.558 -178.1443 -178.5527 0.1131 -0.5286 178.1372 0.0447 -179.7256 178.5693 -1.2009 0.0464 179.787 -178.4889 1.2517 -0.0429 -179.8387 178.641 -1.1549 -0.0161 179.7887 -178.6608 1.1441 -0.5131 -179.8727 179.2557 -0.1039 0.466 179.8256 -179.273 0.0866 -0.4706 -179.8753 179.3241 -0.0807 0.5011 179.9058 -179.3026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 432.38709999999963 AuxInfo=1/0/N:17,31,30,28,29,26,27,19,18,24,25,22,23,16,15,14,12,21,20,10,9,13,11,8,7,5,6,3,4,2,1/E:(4,5)(6,7)(10,11)(12,13)(26,27)(28,29)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2,26.1,27.1,28.1,29.1/rA:49SSO1O1O1O1N2N2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s9;s7s9;s11;s8s10;s12s13;s9;s10;s12;s15;s16s18;s1;s2;s20;s20;s21;s21;s22;s23;s24;s25;s26s27;s28s29;s14;s15;s16;s17;s17;s17;s18;s19;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.476229 0.000000 1.449136 6.935910 0.000000 1.450745 8.174309 2.496021 0.000000 7.384148 1.455309 6.823521 7.864004 0.000000 7.466649 1.443731 6.727976 8.354358 2.502013 0.000000 1.720150 6.459038 2.571790 2.538718 6.534143 6.613229 0.000000 6.543043 1.721028 6.294826 7.252974 2.564180 2.556164 5.257824 0.000000 4.077264 5.202047 4.632589 4.643243 5.490568 5.693760 2.385301 3.642231 0.000000 5.222736 4.075353 5.499393 5.832756 4.529314 4.720233 3.613349 2.405032 1.412687 0.000000 2.756944 5.359693 3.231437 3.342482 5.401528 5.699805 1.283604 4.112929 1.497631 2.515686 0.000000 3.376310 4.532743 3.373186 3.735140 4.249689 4.989170 2.509386 3.650901 2.524215 2.883830 1.508100 0.000000 5.414689 2.722944 5.327864 6.039469 3.073046 3.451770 4.082078 1.289297 2.506380 1.494750 2.878971 2.478589 0.000000 4.628883 3.244188 4.431373 5.075353 2.982679 3.889577 3.628946 2.468518 2.849553 2.504065 2.459791 1.343254 1.479621 0.000000 4.537789 6.460509 5.394914 5.006544 6.819828 6.945418 2.869524 4.814819 1.399057 2.431606 2.517580 3.783161 3.792187 4.229035 0.000000 6.457592 4.580952 6.818196 7.055864 5.234857 5.299293 4.778417 2.886250 2.432720 1.398557 3.799937 4.263051 2.519670 3.770788 2.802304 0.000000 3.188366 5.499130 3.058009 3.132610 4.903076 5.898851 3.067336 4.930966 3.838033 4.343068 2.567957 1.482178 3.855565 2.478213 4.930968 5.702668 0.000000 5.922667 6.785392 6.738738 6.393022 7.300571 7.348465 4.249116 5.067333 2.425597 2.801433 3.802556 4.913833 4.295918 5.078092 1.400689 2.422927 6.159716 0.000000 6.751852 5.975663 7.352678 7.292830 6.617553 6.630001 5.032262 4.275867 2.803142 2.424830 4.300666 5.106350 3.802407 4.895711 2.423513 1.400615 6.483693 1.395344 0.000000 1.723665 8.718975 2.604778 2.611183 8.820607 8.567770 2.674120 7.675147 4.932102 6.170114 3.939950 4.900346 6.605565 6.075200 5.002606 7.228417 4.900641 6.270484 7.270950 0.000000 9.049539 1.728139 8.602777 9.720256 2.601243 2.607530 7.885581 2.673880 6.279747 4.961145 6.731856 6.018095 3.884731 4.693470 7.379922 5.004974 7.049435 7.402586 6.336714 10.239232 0.000000 2.707381 9.824924 3.854214 2.974041 9.894829 9.784078 3.457724 8.660428 5.543578 6.894711 4.721786 5.794635 7.524206 7.027010 5.301366 7.836603 5.747159 6.488743 7.660489 1.398877 11.286464 0.000000 2.706829 8.839869 2.967330 3.861086 9.102942 8.468307 3.474439 7.886494 5.523818 6.610977 4.636859 5.566036 6.970598 6.579998 5.648919 7.616587 5.702126 6.808872 7.703400 1.398900 10.355257 2.426509 0.000000 9.717108 2.712115 9.276472 10.523065 3.883469 3.039629 8.486033 3.328949 6.805491 5.459388 7.407808 6.912034 4.614815 5.649343 7.776024 5.262009 8.061415 7.633341 6.476281 10.738295 1.397998 11.793194 10.715576 0.000000 9.833582 2.709238 9.443966 10.339572 2.915160 3.803415 8.673991 3.597698 6.995214 5.680264 7.450952 6.606402 4.629715 5.268648 8.071549 5.665548 7.511354 8.052252 6.956282 11.135690 1.398738 12.123626 11.378967 2.425586 0.000000 4.006286 10.917226 4.996150 4.356110 11.095694 10.787861 4.655822 9.715709 6.581133 7.913852 5.919914 7.080197 8.634640 8.261975 6.167582 8.735852 7.111676 7.203465 8.422451 2.420421 12.342517 1.397848 2.800641 12.742393 13.246526 0.000000 4.005997 10.039820 4.348776 5.004075 10.395653 9.610366 4.668254 9.032547 6.564448 7.667845 5.852400 6.894395 8.156684 7.885285 6.468707 8.538932 7.075448 7.493033 8.461388 2.420435 11.497051 2.800450 1.398043 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3.456655 13.970266 7.623649 4.582995 8.898723 6.510291 4.778599 5.523342 6.801686 8.693729 0.000000 2.933035 9.737582 2.651586 4.402422 10.020869 9.485701 3.603866 8.671989 5.536102 6.822211 4.706600 5.570446 7.407614 6.797821 5.387376 7.777806 5.507217 6.552959 7.666442 2.175187 11.365239 3.461130 1.094473 11.821859 12.219880 3.939516 2.199145 13.130333 13.486960 3.456216 13.901490 7.540836 4.584030 8.764659 6.505931 5.532065 4.782812 6.767818 8.597399 4.345972 0.000000 10.077771 2.932053 9.962889 10.621792 4.415542 2.690577 8.765058 3.609605 6.983205 5.705799 7.490665 6.772766 4.748091 5.484009 8.017373 5.668814 7.681563 7.986580 6.903394 11.476672 2.175572 12.327118 11.811625 1.094616 3.461755 13.474426 13.008302 2.199405 3.940416 13.784434 3.456517 5.213714 8.993540 4.876331 7.293378 8.594519 8.121314 8.955497 7.179879 12.218849 11.292721 0.000000 9.907439 2.927746 10.347121 9.807282 2.642988 4.393851 8.675337 3.724019 7.000245 5.784746 7.391405 6.562843 4.733360 5.286293 8.095747 5.892712 7.356592 8.166233 7.157556 11.387869 2.174506 11.819128 12.191422 3.461255 1.094709 13.053040 13.387560 3.940022 2.200225 13.781231 3.456718 4.890572 9.035116 5.182870 6.879923 7.813341 8.266929 9.157623 7.510310 11.338925 12.010783 4.346410 0.000000 5.000944 12.146577 6.172544 5.072192 11.980477 12.518191 5.541385 10.852500 7.328297 8.710200 6.782810 7.881622 9.572607 9.121167 6.710537 9.433065 7.898791 7.625001 8.957795 3.405504 13.626235 2.174633 3.940445 14.417936 14.038040 1.094826 3.449511 15.602416 15.255706 2.181999 15.988944 9.947637 5.680146 10.499895 8.935741 7.252923 7.765179 7.450999 9.734771 2.535278 5.034241 14.220914 13.537513 0.000000 5.001833 11.985799 5.084645 6.182038 12.297329 11.827865 5.514323 10.719681 7.267057 8.619505 6.736920 7.835111 9.468741 9.046284 6.671599 9.332850 7.890214 7.572037 8.874153 3.405586 13.512035 3.940533 2.174593 13.939949 14.315510 3.449521 1.094823 15.183731 15.526568 2.182106 15.926611 9.882734 5.678828 10.383976 8.931640 7.770128 7.255466 7.417561 9.646151 5.034386 2.534279 13.430117 14.104073 4.353276 0.000000 12.426580 5.000209 12.419705 12.919434 6.202248 5.125466 10.985841 5.556839 8.987524 7.607805 9.704009 9.091084 6.840626 7.765597 9.859796 7.200771 10.074634 9.546738 8.268278 13.751529 3.405581 14.516913 14.102420 2.174826 3.940713 15.618059 15.236490 1.094825 3.449820 15.950236 2.182017 7.522737 10.907628 6.198845 9.679033 10.920991 10.588412 10.409646 8.240614 14.371435 13.630331 2.535056 5.034770 16.303377 15.650681 0.000000 12.290146 4.998685 12.731889 12.258966 5.093739 6.194002 10.915877 5.633369 9.002439 7.668908 9.629042 8.936972 6.831880 7.628411 9.925442 7.380263 9.830018 9.699497 8.483666 13.678998 3.405688 14.089078 14.424117 3.941153 2.174978 15.257120 15.563695 3.449929 1.094812 15.949161 2.181956 7.303349 10.943706 6.444753 9.372103 10.317857 10.701967 10.586054 8.532170 13.631627 14.233400 5.035145 2.536314 15.711591 16.235242 4.353270 0.000000 5.751391 13.024396 6.421290 6.420656 13.129313 13.148219 6.254224 11.656783 8.009340 9.419578 7.557654 8.757102 10.380607 10.002077 7.237001 10.056036 8.833370 8.050012 9.450409 3.867566 14.505474 3.442328 3.442313 15.098297 15.111723 2.176798 2.176890 16.297518 16.310302 1.095395 16.863611 10.880710 6.145428 11.148367 9.911410 8.433899 8.432958 7.731892 10.163892 4.363188 4.362624 14.741608 14.764537 2.509195 2.509361 16.866974 16.888770 0.000000 13.368453 5.748407 13.609239 13.608152 6.443377 6.454880 11.894350 6.329520 9.830039 8.412803 10.589660 9.966412 7.657636 8.608036 10.678860 7.926441 10.952104 10.297292 8.962280 14.707773 3.866862 15.281057 15.252838 3.442149 3.441976 16.401242 16.374578 2.176788 2.176688 16.912897 1.095404 8.331440 11.750733 6.866998 10.519595 11.626578 11.662548 11.136899 8.852370 14.976879 14.927522 4.362792 4.363378 16.957712 16.911834 2.508797 2.508932 17.829255 0.000000 0.3276736 0.0511402 0.0468337 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= 328 329 329 329 329 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 26565 NPrTT= 135124 LenC2= 19343 LenP2D= 56909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 362 RedAO= T EigKep= 1.72D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 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= 324 324 325 326 326 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -2090.39704414358 -2090.67715976858 -0.280115624994 -2090.75290714738 -0.075747378806 -2089.06586280307 1.687044344318 -2091.23404169700 -2.168178893935 -2090.94074094275 0.293300754249 -2091.36556495856 -0.424824015809 -2091.41961373184 -0.054048773283 -2091.42460078749 -0.004987055644 -2091.42555770763 -0.000956920142 -2091.42581866564 -0.000260958013 -2091.42583678309 -0.000018117442 -2091.42584408054 -0.000007297455 -2091.42553979121 0.000304289326 -2091.42555554319 -0.000015751971 -2091.42555066777 0.000004875414 -2091.42555608378 -0.000005416007 -2091.42555624061 -0.000000156831 -2091.42555624613 -0.000000005522 -2091.42555624698 -0.000000000849 -2091.42555624701 -0.000000000030 -2091.42555624706 -0.000000000047 -2091.42555625 22 2.086628275628e+03 -1.140802192909e+04 3.980974662333e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 416124 IEndB= 416124 NGot= 402653184 MDV= 402385107 LenX= 402385107 LenY= 402253622 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. 1.33752692e-01 -2.94019026e+00 5.24724783e-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 16 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 0.015221818 -0.103388252 -0.014890689 0.009079095 -0.093857595 0.053989296 0.060831933 0.119441498 -0.131762527 -0.056643730 0.062512045 0.164913755 0.003422010 0.144671392 0.113817337 -0.045516497 0.026223591 -0.182935977 -0.009234212 -0.054774592 0.002103383 0.006622408 -0.062001362 -0.001484382 -0.006595620 0.010192244 -0.001809537 0.006868465 0.009279734 -0.005601577 0.038394320 0.008935666 0.004064653 -0.027469539 -0.007157098 0.005178345 -0.028286450 0.013118353 0.015182828 0.033134254 0.001980390 -0.003984807 -0.011378606 -0.004153456 0.001495091 0.011169939 -0.005616596 -0.002800199 -0.005869460 0.022470401 0.003304691 -0.010678205 -0.005588634 0.003536332 0.010473356 -0.006827413 -0.000673674 -0.044141421 -0.033523816 -0.023777958 0.051232710 -0.027766380 0.005147322 0.001958052 0.001564965 0.017612913 0.013064131 0.006861810 -0.010073098 -0.010363502 -0.005239860 -0.012934477 -0.005924331 0.011839041 0.012956289 -0.005152365 -0.002065767 0.003938133 -0.000750278 -0.000277912 -0.007028643 0.000765099 -0.004077337 -0.005819550 0.005298501 0.001633829 0.003985258 -0.008412038 -0.006308379 -0.004576961 0.010436372 -0.004604808 0.001832481 -0.004844409 -0.002678943 -0.001868647 -0.000603717 0.002378427 -0.000835393 0.000325096 0.002380392 -0.000824986 0.005233268 -0.001081766 -0.000320585 -0.000702125 -0.002307422 -0.002374190 -0.001156332 -0.002761909 0.002761061 -0.001712876 -0.002998260 0.001471566 0.001779010 -0.003243814 0.000730642 0.001163729 0.001043471 -0.000129370 0.000451522 0.000633717 0.001359530 -0.001108950 0.000942535 0.000131339 -0.001469579 -0.000208656 -0.001197309 -0.002362535 -0.001244898 0.002650197 0.000254856 -0.000060038 -0.003517267 0.000512380 -0.002594252 -0.002826154 0.002080609 0.001396493 0.002930621 -0.002410606 -0.001618897 -0.001272049 0.003014448 -0.001471883 0.000226941 0.182935977 0.035468559 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2091.58857348098 -2091.58859130783 -0.000017826849 -2091.58858229609 0.000009011745 -2091.58859144542 -0.000009149333 -2091.58859176649 -0.000000321068 -2091.58859183869 -0.000000072201 -2091.58859184917 -0.000000010477 -2091.58859184933 -0.000000000160 -2091.58859184939 -0.000000000060 -2091.58859184942 -0.000000000032 -2091.58859185 10 2.083129797976e+03 -1.116246470067e+04 3.860959211696e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 416124 IEndB= 416124 NGot= 402653184 MDV= 402385107 LenX= 402385107 LenY= 402253622 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 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45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74110 1.22727 0.97903 1.00384 1.14927 0.61762 1.79760 1.79571 1.79599 0.21014 0.20976 0.20806 0.69408 0.67650 0.69870 0.59422 0.46901 0.26265 0.74108 1.22730 0.97869 1.00417 1.14769 0.61538 1.79789 1.79582 1.79618 0.20991 0.20970 0.20797 0.70012 0.67888 0.70209 0.60614 0.46552 0.27089 1.13287 0.85890 0.97974 1.01765 1.22706 1.14510 0.88549 0.49992 0.44886 0.32401 1.13287 0.85890 0.97972 1.01746 1.22657 1.10537 0.92595 0.49961 0.42737 0.34631 1.13287 0.85891 0.97908 1.01796 1.22865 1.05482 0.97400 0.50386 0.40552 0.37136 1.13288 0.85889 0.98058 1.01688 1.23116 1.17315 0.85146 0.50136 0.46562 0.30345 1.16027 0.82967 0.91194 0.91328 0.97411 0.90127 0.86979 0.13567 0.29696 0.31680 1.16030 0.82965 0.91306 0.93320 0.96109 0.90295 0.87314 0.15208 0.26648 0.31208 1.17436 0.81375 0.75314 0.47778 0.91452 0.89301 0.79058 -0.20096 -0.08226 0.22610 1.17434 0.81374 0.75344 0.49020 0.90755 0.90864 0.79122 -0.23363 -0.08118 0.21878 1.17450 0.81365 0.77433 0.47255 0.88090 0.92828 0.72345 -0.00574 0.12988 0.19771 1.17448 0.81382 0.76423 0.39070 0.92209 0.90274 0.72511 -0.20527 -0.19331 0.19980 1.17446 0.81371 0.77920 0.39310 0.88504 0.93997 0.72762 -0.06766 0.15719 0.19987 1.17438 0.81385 0.75531 0.59484 0.93896 0.92360 0.75109 0.08773 0.20876 0.22231 1.17438 0.81397 0.75613 0.55947 0.96655 0.90940 0.73518 0.20474 0.01330 0.21498 1.17438 0.81398 0.75613 0.55672 0.96706 0.90787 0.73708 0.19398 0.02938 0.21546 1.17412 0.81424 0.71754 0.77422 0.95491 0.85276 0.95120 0.21031 0.13836 0.23025 1.17442 0.81411 0.75744 0.53342 0.92327 0.93790 0.74077 0.00825 0.10001 0.23793 1.17442 0.81411 0.75724 0.53723 0.91901 0.94294 0.74016 -0.01591 0.12192 0.23693 1.17446 0.81387 0.75466 0.54336 0.79308 0.82088 0.95248 0.02027 0.13940 -0.02841 1.17446 0.81390 0.75433 0.55009 0.78817 0.83365 0.94745 -0.01115 0.16868 -0.03285 1.17439 0.81407 0.75704 0.53886 0.86680 0.80704 0.93775 0.07081 0.15234 0.13573 1.17439 0.81408 0.75717 0.53726 0.86959 0.80064 0.94122 0.08196 0.13372 0.14090 1.17440 0.81408 0.75729 0.53901 0.88661 0.78184 0.94255 0.05415 0.14858 0.15605 1.17440 0.81407 0.75698 0.54099 0.88838 0.79607 0.92676 0.05547 0.18697 0.11595 1.17443 0.81416 0.75824 0.52149 0.86247 0.79945 0.93873 0.08035 0.15809 0.09745 1.17443 0.81416 0.75827 0.52153 0.86093 0.80177 0.93793 0.07169 0.17402 0.09054 1.17443 0.81416 0.75846 0.52037 0.87920 0.79082 0.93051 0.05126 0.20650 0.07797 1.17443 0.81416 0.75841 0.52064 0.87848 0.78611 0.93605 0.04647 0.17171 0.11580 1.17444 0.81417 0.75956 0.52886 0.88375 0.80393 0.90841 0.17117 0.20658 -0.03399 1.17444 0.81417 0.75976 0.52800 0.90605 0.78499 0.90469 0.16204 0.20772 -0.02561 0.50854 0.19755 0.50968 0.19683 0.50999 0.19940 0.51020 0.24236 0.49842 0.22344 0.49792 0.22081 0.51480 0.24597 0.51470 0.24500 0.50668 0.20717 0.50688 0.20805 0.50695 0.20794 0.50661 0.20703 0.51385 0.24386 0.51384 0.24381 0.51389 0.24401 0.51389 0.24386 0.51438 0.24732 0.51442 0.24764 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 S 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 0.869441 0.844582 -0.519611 -0.520139 -0.527016 -0.515438 -0.309779 -0.304028 0.239985 0.256909 -0.089525 0.505620 -0.002504 -0.470831 -0.348093 -0.352037 -0.817905 -0.227535 -0.228061 0.015925 0.013268 -0.254849 -0.250940 -0.254558 -0.256026 -0.204859 -0.205276 -0.203663 -0.202264 -0.216883 -0.216230 0.293916 0.293483 0.290608 0.247443 0.278136 0.281268 0.239234 0.240303 0.286149 0.285071 0.285115 0.286353 0.242282 0.242356 0.242098 0.242256 0.238303 0.237945 0.00000 -3.81173785e-02 -3.50117331e+00 4.89188927e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0969 -8.8991 1.2434 8.9861 -132.5961 -203.6479 -196.2789 3.9373 3.2365 2.6359 44.9115 -26.1402 -18.7713 3.9373 3.2365 2.6359 71.6641 -217.0818 33.4690 3.0931 -291.5182 39.5651 -0.4039 -64.4629 11.8582 11.1780 -19325.7061 -3264.0690 -972.6381 250.1143 144.3069 137.9403 49.2154 76.1139 132.0516 -5174.5234 -3926.1139 -846.2919 158.0486 9.8685 42.0545 0 -2091.5885918 4.675E-9 1.301E-5 33.3906078,-19.4346322,-13.9559756,2.9272851,2.4062657,1.9597455 C01 [X(C23H18N2O4S2)] -0.0381174 -3.5011733 0.4891889 @ -0.000016002 -0.000055506 0.000044976 0.000057227 -0.000005367 0.000013940 0.000012576 0.000013463 -0.000029695 -0.000016332 0.000009496 0.000005920 -0.000005739 0.000002170 0.000011857 -0.000002907 0.000023466 -0.000041568 0.000011969 0.000017682 -0.000032819 -0.000037060 -0.000035337 0.000016010 0.000012425 -0.000020003 0.000000043 -0.000005968 -0.000004787 0.000007978 -0.000037483 0.000011692 -0.000000382 -0.000006488 -0.000000105 0.000010236 0.000013887 0.000012610 -0.000003136 0.000013154 -0.000003032 -0.000005069 -0.000000786 0.000011961 0.000002475 0.000004146 0.000010240 -0.000002058 -0.000000394 -0.000015061 0.000010575 0.000001288 -0.000009186 0.000001832 -0.000001477 -0.000006403 0.000000290 0.000024453 0.000022017 0.000004084 -0.000027965 0.000017958 -0.000019986 -0.000004956 0.000002634 0.000007263 0.000003817 -0.000006672 -0.000002132 0.000003738 0.000008056 0.000003209 0.000000749 0.000000128 0.000020095 -0.000003405 -0.000002556 0.000003806 -0.000002454 -0.000003791 -0.000009298 0.000006589 -0.000003066 -0.000004753 -0.000002641 0.000002745 0.000007630 0.000001060 -0.000001148 0.000000296 -0.000000725 0.000002444 -0.000002278 -0.000002390 -0.000000920 0.000001743 -0.000000125 -0.000000730 0.000001351 0.000000773 -0.000002230 -0.000000140 -0.000000368 0.000006215 -0.000004570 0.000001675 -0.000000740 -0.000005351 0.000002339 0.000008671 -0.000005784 -0.000000616 -0.000000678 -0.000000713 0.000003087 -0.000000430 -0.000001329 0.000001908 -0.000000742 -0.000002506 0.000000007 -0.000001790 -0.000000136 -0.000001015 -0.000000404 0.000000028 -0.000000919 0.000002505 -0.000002465 -0.000001328 -0.000002499 -0.000000822 -0.000000777 -0.000001930 -0.000000117 0.000001953 0.000001467 0.000001489 0.000000747 -0.000000147 0.000000353 -0.000001278 -0.000002992 -0.000000480 0.000002029 0.000000632 0.000000110 432.38709999999963 AuxInfo=1/0/N:17,31,30,28,29,26,27,19,18,24,25,22,23,16,15,14,12,21,20,10,9,13,11,8,7,5,6,3,4,2,1/E:(4,5)(6,7)(10,11)(12,13)(26,27)(28,29)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2,26.1,27.1,28.1,29.1/rA:49SSO1O1O1O1N2N2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s9;s7s9;s11;s8s10;s12s13;s9;s10;s12;s15;s16s18;s1;s2;s20;s20;s21;s21;s22;s23;s24;s25;s26s27;s28s29;s14;s15;s16;s17;s17;s17;s18;s19;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000291517 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C23H18N2O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 432.38709999999963 0 1 AuxInfo=1/0/N:17,31,30,28,29,26,27,19,18,24,25,22,23,16,15,14,12,21,20,10,9,13,11,8,7,5,6,3,4,2,1/E:(4,5)(6,7)(10,11)(12,13)(26,27)(28,29)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2,26.1,27.1,28.1,29.1/rA:49SSO1O1O1O1N2N2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s9;s7s9;s11;s8s10;s12s13;s9;s10;s12;s15;s16s18;s1;s2;s20;s20;s21;s21;s22;s23;s24;s25;s26s27;s28s29;s14;s15;s16;s17;s17;s17;s18;s19;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16069.inp" -scrdir="/scratch/" chk=000291517-Freq.chk nprocshared=4 mem=3GB #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 000291517 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 32 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 31.9720718 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000074 0.000022 0.096309 0.024717 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.521236e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3126.7871171442 362 840 362 117 117 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 49 49 49 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 0 432.38709999999963 AuxInfo=1/0/N:17,31,30,28,29,26,27,19,18,24,25,22,23,16,15,14,12,21,20,10,9,13,11,8,7,5,6,3,4,2,1/E:(4,5)(6,7)(10,11)(12,13)(26,27)(28,29)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2,26.1,27.1,28.1,29.1/rA:49SSO1O1O1O1N2N2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s9;s7s9;s11;s8s10;s12s13;s9;s10;s12;s15;s16s18;s1;s2;s20;s20;s21;s21;s22;s23;s24;s25;s26s27;s28s29;s14;s15;s16;s17;s17;s17;s18;s19;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.936474 0.000000 1.633851 8.040251 0.000000 1.633996 8.165858 2.841751 0.000000 7.828206 1.634965 8.070381 7.727299 0.000000 7.984480 1.630690 7.756109 8.408386 2.828529 0.000000 1.940475 6.792533 2.960792 2.958786 6.908787 7.012791 0.000000 7.068199 1.930742 7.388688 7.475689 2.945228 2.895431 5.584876 0.000000 4.248150 5.306985 4.989892 5.003779 5.742752 5.776109 2.357429 3.693669 0.000000 5.471621 4.180734 6.061164 6.100990 4.817639 4.808177 3.680042 2.392256 1.424283 0.000000 2.928458 5.474654 3.645354 3.662629 5.651768 5.767633 1.329052 4.271868 1.507836 2.553248 0.000000 3.460100 4.480705 3.824318 3.857841 4.485399 4.699373 2.558827 3.756450 2.568990 2.940174 1.493211 0.000000 5.745239 2.790744 6.133685 6.199548 3.410975 3.464769 4.258634 1.333656 2.519397 1.488705 2.940651 2.515902 0.000000 4.835230 3.113713 5.105097 5.160707 3.270384 3.491820 3.749398 2.501205 2.873420 2.525781 2.478443 1.377492 1.464764 0.000000 4.628545 6.592288 5.511268 5.496137 7.078334 7.073297 2.721495 4.842919 1.421004 2.450782 2.536682 3.873015 3.815184 4.294338 0.000000 6.703663 4.715606 7.331831 7.367899 5.538525 5.446071 4.818921 2.785244 2.462813 1.419636 3.851789 4.359660 2.522537 3.831421 2.821514 0.000000 3.122889 5.267660 3.209708 3.214832 4.980382 5.285971 3.146485 4.989785 3.969882 4.447388 2.618057 1.507765 3.876422 2.489266 5.151366 5.866571 0.000000 6.027897 6.935750 6.876483 6.866601 7.577620 7.513306 4.127759 5.042797 2.457570 2.829005 3.833553 5.026441 4.317710 5.161769 1.406433 2.442275 6.405905 0.000000 6.941056 6.121227 7.685285 7.699350 6.905882 6.800203 5.000640 4.190964 2.844199 2.452459 4.351966 5.225444 3.814175 4.978012 2.447441 1.405776 6.710265 1.417753 0.000000 1.884340 9.502573 2.839740 2.839275 9.492872 9.587421 2.814381 8.392388 5.056486 6.445997 4.123606 5.072913 7.063049 6.402346 4.893160 7.456322 4.978734 6.159639 7.339492 0.000000 9.664572 1.881871 9.833343 9.901515 2.854959 2.861373 8.356803 2.869978 6.561417 5.237521 7.028357 6.215496 4.126180 4.839115 7.678383 5.289686 7.113268 7.708018 6.623720 11.135034 0.000000 2.826626 10.214638 4.075161 3.091326 10.067133 10.483846 3.570281 9.046100 5.642314 7.034072 4.841618 5.834228 7.729150 7.131292 5.327886 7.958887 5.770414 6.496985 7.732866 1.403244 11.790791 0.000000 2.827537 10.106421 3.102770 4.083160 10.283004 10.017218 3.546977 8.956140 5.597872 6.970983 4.805628 5.798878 7.656613 7.077265 5.300973 7.892245 5.763888 6.462682 7.678778 1.403342 11.716335 2.480549 0.000000 10.407159 2.825604 10.437164 10.817940 4.099584 3.137750 9.050173 3.584184 7.179598 5.830464 7.741239 7.012608 4.855755 5.662758 8.211514 5.712432 7.949586 8.123511 6.966307 11.819856 1.403493 12.571313 12.260980 0.000000 10.314140 2.823922 10.649202 10.370417 3.109720 4.091376 9.001401 3.651085 7.189699 5.875310 7.687305 6.898521 4.848261 5.555199 8.255848 5.840788 7.772974 8.225283 7.111597 11.771441 1.403246 12.290373 12.472086 2.481066 0.000000 4.141012 11.475990 5.202457 4.480740 11.393351 11.740122 4.744687 10.203651 6.655736 8.067369 6.038788 7.143382 8.902474 8.414544 6.094079 8.851126 7.150324 7.098321 8.432558 2.408067 12.998979 1.414484 2.845650 13.734265 13.500638 0.000000 4.141629 11.380217 4.488926 5.208604 11.582462 11.328825 4.726927 10.124161 6.617822 8.012288 6.009792 7.114492 8.839623 8.368844 6.070020 8.791062 7.145001 7.066377 8.382613 2.408144 12.931583 2.845737 1.414431 13.452845 13.664256 2.458038 0.000000 11.741139 4.139284 11.818782 12.132976 5.228565 4.525747 10.317629 4.779506 8.336216 6.942628 9.012355 8.350086 6.095255 6.996689 9.269522 6.613067 9.322274 9.021899 7.759848 13.108054 2.407833 13.817052 13.549410 1.414352 2.845914 14.950891 14.705579 0.000000 11.659853 4.138385 12.005042 11.739668 4.501949 5.226384 10.275674 4.829891 8.345331 6.980512 8.966899 8.255701 6.089777 6.911039 9.309006 6.723862 9.173739 9.113419 7.890001 13.065199 2.408023 13.564683 13.739408 2.846369 1.414460 14.738956 14.897904 2.458612 0.000000 4.656077 12.004661 5.366994 5.366380 12.084276 12.120056 5.218896 10.690576 7.083164 8.503665 6.535374 7.694931 9.397573 8.959330 6.424076 9.228767 7.740203 7.357774 8.729891 2.772172 13.523077 2.452485 2.452453 14.138692 14.137571 1.415006 1.415086 15.361646 15.361065 0.000000 12.308722 4.653053 12.533757 12.548045 5.387996 5.398892 10.869033 5.292142 8.854717 7.446605 9.556307 8.893516 6.618881 7.530069 9.766536 7.064684 9.862300 9.475010 8.182105 13.679022 2.771459 14.272154 14.233140 2.452428 2.452104 15.414677 15.378301 1.415234 1.415024 15.930029 0.000000 5.474670 2.623413 5.583212 5.633922 2.527641 2.909368 4.664505 2.767502 3.967238 3.508743 3.467471 2.123967 2.195782 1.094338 5.388058 4.708623 2.650079 6.225963 5.945272 7.173682 4.478074 7.914515 7.868475 5.365809 5.190081 9.244996 9.205666 6.722712 6.584810 9.817763 7.238336 0.000000 4.057088 7.470433 5.042440 5.000472 7.856868 7.875399 2.339845 5.807163 2.164540 3.432963 2.714311 4.193995 4.681391 4.903153 1.092874 3.914280 5.251449 2.180664 3.444663 3.983823 8.666688 4.365187 4.365256 9.223395 9.247141 5.041628 5.040920 10.317403 10.338968 5.339889 10.825502 5.983058 0.000000 7.623519 4.249767 8.175022 8.224502 5.210108 5.076569 5.787615 2.411929 3.441333 2.163090 4.714543 4.961998 2.706471 4.157843 3.914863 1.093621 6.438601 3.443803 2.184375 8.485163 4.479538 9.002894 8.926902 4.822445 5.001991 9.925788 9.856815 5.614396 5.768604 10.315772 6.036207 4.850195 5.007494 0.000000 4.174908 4.796815 4.091590 4.093165 4.350032 4.748456 4.215656 4.929910 4.721722 4.919573 3.527627 2.153587 4.031597 2.567214 6.009339 6.307631 1.101259 7.178510 7.308413 6.048259 6.665581 6.819106 6.816164 7.534305 7.309790 8.210184 8.207686 8.906961 8.719767 8.816799 9.426770 2.250329 6.225225 6.719317 0.000000 2.784884 6.031897 3.261043 2.357645 5.526575 6.233786 3.152604 5.694257 4.328956 4.967827 2.926390 2.175947 4.548833 3.242982 5.367694 6.363704 1.106441 6.669641 7.098515 4.606567 7.834542 5.187381 5.597956 8.774844 8.348352 6.598584 6.923062 10.114937 9.750894 7.345608 10.546709 3.440037 5.327335 7.000497 1.789319 0.000000 2.779479 5.957521 2.346785 3.241657 5.849992 5.710108 3.176227 5.662118 4.357402 4.978883 2.947065 2.174233 4.532908 3.223806 5.412860 6.379927 1.106730 6.713876 7.130146 4.604177 7.814384 5.593045 5.188460 8.516772 8.597185 6.919310 6.599547 9.915229 9.983987 7.344421 10.570955 3.416822 5.381947 7.006859 1.788492 1.773562 0.000000 6.562580 8.016600 7.458209 7.432515 8.657984 8.582420 4.760400 6.112626 3.446728 3.924059 4.705211 5.998041 5.412763 6.226951 2.169472 3.435081 7.316542 1.095059 2.183194 6.387095 8.724293 6.606355 6.586010 9.094256 9.208845 6.995706 6.975764 9.928871 10.033605 7.165549 10.363504 7.299896 2.512912 4.353478 8.147357 7.510775 7.562688 0.000000 8.005673 6.735705 8.748170 8.762082 7.594209 7.451210 6.066843 4.836333 3.939200 3.444351 5.446958 6.292157 4.692608 5.954633 3.439637 2.171701 7.785245 2.184279 1.095001 8.311087 6.964803 8.652817 8.597172 7.189419 7.379874 9.259447 9.207075 7.807948 7.982757 9.515499 8.176481 6.871032 4.352220 2.522753 8.349163 8.178441 8.210771 2.517797 0.000000 2.930549 9.932309 4.387936 2.628395 9.628027 10.330382 3.642832 8.832925 5.613478 6.933620 4.769625 5.633592 7.537287 6.894882 5.432699 7.894822 5.518110 6.611211 7.760137 2.174566 11.498214 1.094529 3.460814 12.378631 11.891782 2.199840 3.939655 13.609115 13.172301 3.456656 13.970266 7.623648 4.582995 8.898723 6.510291 4.778599 5.523342 6.801686 8.693729 0.000000 2.933035 9.737582 2.651586 4.402422 10.020868 9.485701 3.603866 8.671988 5.536102 6.822211 4.706599 5.570446 7.407613 6.797821 5.387375 7.777806 5.507217 6.552959 7.666442 2.175188 11.365238 3.461131 1.094472 11.821859 12.219879 3.939516 2.199146 13.130333 13.486960 3.456216 13.901490 7.540835 4.584029 8.764659 6.505932 5.532065 4.782812 6.767817 8.597399 4.345972 0.000000 10.077770 2.932053 9.962888 10.621791 4.415541 2.690577 8.765057 3.609605 6.983204 5.705799 7.490665 6.772766 4.748090 5.484008 8.017372 5.668813 7.681562 7.986580 6.903393 11.476671 2.175572 12.327118 11.811624 1.094617 3.461754 13.474425 13.008302 2.199406 3.940416 13.784433 3.456517 5.213714 8.993540 4.876331 7.293377 8.594519 8.121313 8.955497 7.179879 12.218848 11.292720 0.000000 9.907439 2.927746 10.347121 9.807281 2.642988 4.393851 8.675337 3.724019 7.000246 5.784747 7.391405 6.562844 4.733361 5.286293 8.095747 5.892712 7.356592 8.166234 7.157556 11.387869 2.174506 11.819128 12.191422 3.461255 1.094709 13.053040 13.387561 3.940022 2.200226 13.781231 3.456718 4.890572 9.035116 5.182870 6.879923 7.813341 8.266929 9.157623 7.510310 11.338924 12.010783 4.346410 0.000000 5.000944 12.146576 6.172544 5.072192 11.980477 12.518191 5.541385 10.852500 7.328297 8.710199 6.782810 7.881622 9.572607 9.121166 6.710538 9.433065 7.898791 7.625001 8.957796 3.405504 13.626235 2.174633 3.940446 14.417937 14.038040 1.094827 3.449512 15.602416 15.255706 2.182000 15.988944 9.947637 5.680147 10.499895 8.935741 7.252923 7.765179 7.450999 9.734771 2.535278 5.034241 14.220913 13.537512 0.000000 5.001833 11.985798 5.084645 6.182038 12.297329 11.827865 5.514323 10.719680 7.267056 8.619505 6.736919 7.835111 9.468740 9.046284 6.671599 9.332850 7.890213 7.572037 8.874153 3.405587 13.512035 3.940533 2.174593 13.939950 14.315510 3.449520 1.094823 15.183731 15.526569 2.182106 15.926611 9.882733 5.678827 10.383976 8.931640 7.770128 7.255466 7.417560 9.646151 5.034387 2.534279 13.430116 14.104073 4.353276 0.000000 12.426580 5.000209 12.419704 12.919434 6.202248 5.125466 10.985840 5.556839 8.987524 7.607805 9.704009 9.091084 6.840625 7.765597 9.859796 7.200770 10.074634 9.546738 8.268277 13.751529 3.405581 14.516913 14.102420 2.174826 3.940713 15.618059 15.236489 1.094825 3.449820 15.950235 2.182017 7.522737 10.907628 6.198845 9.679033 10.920990 10.588411 10.409645 8.240614 14.371434 13.630331 2.535056 5.034770 16.303377 15.650681 0.000000 12.290146 4.998684 12.731889 12.258965 5.093738 6.194002 10.915876 5.633369 9.002439 7.668908 9.629042 8.936972 6.831880 7.628410 9.925442 7.380262 9.830018 9.699497 8.483666 13.678998 3.405688 14.089077 14.424117 3.941152 2.174979 15.257119 15.563695 3.449928 1.094811 15.949160 2.181956 7.303349 10.943706 6.444753 9.372102 10.317857 10.701967 10.586054 8.532170 13.631626 14.233399 5.035144 2.536314 15.711590 16.235242 4.353270 0.000000 5.751391 13.024396 6.421290 6.420656 13.129313 13.148219 6.254224 11.656783 8.009340 9.419578 7.557653 8.757103 10.380608 10.002077 7.237002 10.056036 8.833370 8.050012 9.450410 3.867566 14.505474 3.442328 3.442314 15.098297 15.111723 2.176798 2.176890 16.297519 16.310303 1.095396 16.863612 10.880710 6.145428 11.148367 9.911410 8.433899 8.432958 7.731892 10.163892 4.363188 4.362625 14.741607 14.764537 2.509196 2.509361 16.866974 16.888770 0.000000 13.368453 5.748408 13.609240 13.608152 6.443377 6.454880 11.894350 6.329521 9.830039 8.412803 10.589661 9.966413 7.657637 8.608037 10.678860 7.926441 10.952104 10.297292 8.962280 14.707773 3.866863 15.281058 15.252838 3.442149 3.441977 16.401242 16.374579 2.176788 2.176688 16.912898 1.095404 8.331441 11.750733 6.866998 10.519595 11.626578 11.662548 11.136899 8.852370 14.976879 14.927522 4.362792 4.363378 16.957712 16.911834 2.508797 2.508932 17.829256 0.000000 C23H18N2O4S2 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 0 432.38709999999963 AuxInfo=1/0/N:17,31,30,28,29,26,27,19,18,24,25,22,23,16,15,14,12,21,20,10,9,13,11,8,7,5,6,3,4,2,1/E:(4,5)(6,7)(10,11)(12,13)(26,27)(28,29)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2,26.1,27.1,28.1,29.1/rA:49SSO1O1O1O1N2N2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s9;s7s9;s11;s8s10;s12s13;s9;s10;s12;s15;s16s18;s1;s2;s20;s20;s21;s21;s22;s23;s24;s25;s26s27;s28s29;s14;s15;s16;s17;s17;s17;s18;s19;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3276736 0.0511402 0.0468337 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= 26565 NPrTT= 135124 LenC2= 19343 LenP2D= 56909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 362 RedAO= T EigKep= 1.72D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 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= 324 325 326 326 326 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -2090.46969045909 -2090.51689371168 -0.047203252591 -2086.31029429819 4.206599413487 -2090.77010223184 -4.459807933652 -2090.71373553536 0.056366696483 -2091.33968097570 -0.625945440338 -2091.42367068972 -0.083989714024 -2091.53774026879 -0.114069579067 -2091.57734847156 -0.039608202775 -2091.58546034353 -0.008111871965 -2091.58779541317 -0.002335069638 -2091.58847597908 -0.000680565913 -2091.58853563916 -0.000059660083 -2091.58854544800 -0.000009808839 -2091.58856958860 -0.000024140600 -2091.58857192244 -0.000002333839 -2091.58852332200 0.000048600445 -2091.58858629679 -0.000062974794 -2091.58858853671 -0.000002239920 -2091.58858858745 -0.000000050739 -2091.58858859204 -0.000000004587 -2091.58858859267 -0.000000000631 -2091.58858859295 -0.000000000286 -2091.58858859289 0.000000000067 -2091.58858859 24 2.083129847235e+03 -1.116246476551e+04 3.860959212533e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 416716 IEndB= 416716 NGot= 402653184 MDV= 402384515 LenX= 402384515 LenY= 402253030 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652328 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= 600000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.87D-14 1.00D-09 XBig12= 1.98D+03 2.73D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.87D-14 1.00D-09 XBig12= 1.12D+03 5.53D+00. 147 vectors produced by pass 2 Test12= 2.87D-14 1.00D-09 XBig12= 3.73D+00 3.03D-01. 147 vectors produced by pass 3 Test12= 2.87D-14 1.00D-09 XBig12= 2.88D-03 3.79D-03. 130 vectors produced by pass 4 Test12= 2.87D-14 1.00D-09 XBig12= 8.88D-07 1.21D-04. 28 vectors produced by pass 5 Test12= 2.87D-14 1.00D-09 XBig12= 8.85D-11 7.37D-07. 3 vectors produced by pass 6 Test12= 2.87D-14 1.00D-09 XBig12= 1.16D-14 9.24D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-14 Solved reduced A of dimension 749 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 608.548 4.024 306.291 1.017 3.538 235.314 1092.039 41.706 688.569 14.784 13.855 619.567 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11508S 2018-04-11T04:40:47.000+02:00 -88.30060 -88.29618 -18.77265 -18.77265 -18.76798 -18.76781 -14.05112 -14.04804 -10.00092 -9.99342 -9.96729 -9.96511 -9.96467 -9.95374 -9.95173 -9.94303 -9.94120 -9.94109 -9.94005 -9.93993 -9.93679 -9.93672 -9.93612 -9.93551 -9.93542 -9.93493 -9.93343 -9.93309 -9.93044 -9.92960 -9.89598 -7.89159 -7.88769 -5.91144 -5.91012 -5.90845 -5.90745 -5.90603 -5.90470 -0.97573 -0.97338 -0.88431 -0.87934 -0.87492 -0.86123 -0.81215 -0.81077 -0.80205 -0.77011 -0.72579 -0.72389 -0.71549 -0.70784 -0.70656 -0.70509 -0.66599 -0.65207 -0.64444 -0.60923 -0.59190 -0.57846 -0.57722 -0.56827 -0.56232 -0.55406 -0.52850 -0.50580 -0.50021 -0.48915 -0.48257 -0.47031 -0.44905 -0.44227 -0.44140 -0.43815 -0.43643 -0.42785 -0.41988 -0.41809 -0.41467 -0.40966 -0.40666 -0.40525 -0.40172 -0.39962 -0.39514 -0.39137 -0.37522 -0.37211 -0.35668 -0.35568 -0.35518 -0.34675 -0.34461 -0.34257 -0.33474 -0.33428 -0.33339 -0.33095 -0.32704 -0.30330 -0.29427 -0.26496 -0.26300 -0.26103 -0.25698 -0.25585 -0.25409 -0.25402 -0.25297 -0.25091 -0.24454 -0.24243 -0.24098 -0.23399 -0.23276 -0.22962 -0.15562 -0.11194 -0.10037 -0.08892 -0.08094 -0.07972 -0.06637 -0.06551 -0.06506 -0.02692 -0.02622 -0.02378 -0.01012 -0.00440 0.00645 0.02608 0.03483 0.07340 0.07510 0.09122 0.09461 0.09680 0.10407 0.10965 0.11214 0.11360 0.11417 0.11586 0.12293 0.12437 0.12683 0.13181 0.13626 0.14217 0.14240 0.14357 0.14678 0.16444 0.17571 0.17607 0.18154 0.19245 0.19731 0.19773 0.19904 0.20739 0.21904 0.23062 0.23278 0.23710 0.24082 0.24284 0.24784 0.25071 0.25190 0.25595 0.25628 0.25835 0.26181 0.27798 0.28116 0.28953 0.29492 0.30019 0.30085 0.30602 0.30762 0.30825 0.31242 0.31495 0.32067 0.33001 0.33160 0.33197 0.33339 0.33483 0.33771 0.34236 0.34336 0.35088 0.35397 0.35702 0.36078 0.36134 0.36361 0.36580 0.36683 0.37153 0.37521 0.38027 0.38286 0.38430 0.38783 0.38884 0.39783 0.40076 0.40317 0.40972 0.41285 0.41831 0.43260 0.43405 0.44208 0.44450 0.44668 0.44835 0.45394 0.47234 0.47634 0.47822 0.48674 0.50723 0.52412 0.52932 0.53621 0.55270 0.55521 0.56128 0.56472 0.56841 0.57222 0.57738 0.57950 0.58739 0.59229 0.59405 0.59900 0.60517 0.60917 0.61999 0.62482 0.62904 0.63723 0.63952 0.65032 0.65178 0.66991 0.68477 0.69040 0.69134 0.69859 0.71615 0.72393 0.72811 0.73683 0.74038 0.76117 0.77969 0.78423 0.79425 0.79731 0.80680 0.81990 0.83140 0.83457 0.84937 0.86262 0.87134 0.87749 0.89026 0.89508 0.90302 0.91416 0.91736 0.95176 0.95459 0.96656 0.97014 0.97319 0.98629 0.98917 1.00249 1.00529 1.01090 1.01616 1.03550 1.05863 1.08783 1.09512 1.10434 1.12796 1.13533 1.14050 1.14360 1.14996 1.15358 1.17592 1.19967 1.21054 1.23299 1.23457 1.25523 1.28696 1.28797 1.30275 1.33790 1.34118 1.36595 1.39610 1.40206 1.41010 1.45283 1.45413 1.47961 1.57635 1.60456 5.07892 5.08567 5.10134 5.10682 5.23182 5.25157 7.39052 7.39931 22.23578 22.26199 22.26513 22.44955 22.50163 22.50225 22.52581 22.52716 22.55512 22.55961 22.59965 22.60895 22.61038 22.62652 22.64101 22.64209 22.64938 22.67344 22.69403 22.74151 22.74514 22.74571 22.76738 31.49298 31.52859 41.41130 41.41282 41.44303 41.44474 191.63702 191.64757 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 S 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 0.869475 0.844627 -0.519624 -0.520139 -0.527028 -0.515440 -0.309709 -0.304009 0.240086 0.256915 -0.089750 0.505611 -0.002561 -0.470824 -0.348076 -0.351997 -0.817908 -0.227521 -0.228029 0.015991 0.013288 -0.254849 -0.251001 -0.254553 -0.256104 -0.204856 -0.205251 -0.203643 -0.202285 -0.216910 -0.216214 0.293905 0.293460 0.290578 0.247447 0.278143 0.281269 0.239231 0.240298 0.286137 0.285080 0.285109 0.286383 0.242283 0.242345 0.242090 0.242268 0.238321 0.237941 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 31 S 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 0.869475 0.844627 -0.519624 -0.520139 -0.527028 -0.515440 -0.309709 -0.304009 0.240086 0.256915 -0.089750 0.505611 -0.002561 -0.176919 -0.054616 -0.061419 -0.011050 0.011710 0.012269 0.015991 0.013288 0.031289 0.034079 0.030556 0.030279 0.037427 0.037094 0.038447 0.039983 0.021411 0.021727 0.00000 -9.62300751e-03 3.52666673e+00 -2.47797625e-01 6.08548146e+02 4.02428364e+00 3.06291014e+02 1.01735392e+00 3.53824387e+00 2.35314236e+02 -6.6084 -3.0489 -1.1993 -0.0019 -0.0019 0.0006 3.4996 7.9644 21.1597 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.5810 7.9071 20.9137 27.4216 30.8967 41.5981 52.8480 58.4837 76.2217 78.7544 112.2335 130.9194 140.1681 144.8208 150.9530 161.3101 166.7818 186.0799 199.8166 202.7652 247.3285 253.0535 259.8298 276.4041 286.0500 312.9577 347.5111 356.9844 358.9718 363.6818 365.4248 393.7010 403.6173 404.7621 409.4399 442.6295 448.1962 455.7617 480.9909 493.7837 500.2606 508.7601 544.8305 580.3228 602.2552 602.3933 642.4621 644.1713 658.7313 661.8613 675.1932 690.8331 691.6926 692.6214 715.9853 761.9113 762.5647 788.9392 798.0178 805.0004 811.3827 818.6952 850.7839 852.8396 878.7523 919.7727 923.4451 929.1446 929.6507 934.6485 936.0209 978.1996 978.4876 983.1624 984.5138 995.7103 1004.6071 1005.0513 1009.6583 1009.6807 1014.7055 1028.7840 1037.1293 1051.3940 1051.6386 1051.9759 1077.8599 1077.9784 1089.3960 1120.5635 1172.8995 1173.0662 1173.2519 1178.3678 1178.7591 1181.5622 1252.1805 1259.2319 1304.1321 1304.4951 1320.8093 1370.8781 1384.2014 1384.2210 1393.8979 1414.2681 1424.2231 1436.4063 1436.7885 1441.6434 1453.3986 1453.6782 1464.7178 1473.8395 1477.0726 1495.2073 1576.1172 1578.6280 1578.7601 1605.5448 1605.7093 1606.6090 1617.2710 2971.1285 3047.6585 3099.5779 3138.0728 3138.2469 3139.5537 3149.3583 3149.8493 3154.9313 3156.5659 3157.7626 3159.0540 3166.9626 3167.9611 3171.2084 3175.9727 3176.4003 3179.4151 6.4743 6.2272 3.9410 6.1515 4.1927 6.5131 6.4158 6.8649 8.5695 6.7349 5.4182 7.9981 5.0113 7.6897 6.4736 8.2196 7.1911 5.9434 4.8218 5.3016 8.7622 8.0866 6.3212 4.5605 1.2079 3.6792 4.5513 7.5946 7.8121 10.4946 6.4701 6.9252 2.8331 2.8275 6.8084 6.5481 4.1142 8.6857 6.1938 4.6746 3.5778 5.3896 9.7517 8.9850 6.4766 6.4731 5.1398 3.5953 6.8331 7.0861 6.4560 4.1997 2.3544 2.3298 6.5886 1.4518 1.4591 1.3061 15.7920 14.1450 4.7504 3.0907 1.2440 1.2432 1.6687 8.1974 1.7873 8.3807 6.7183 1.3909 1.3740 6.2572 6.1943 1.3867 1.3894 1.3860 1.3371 1.3379 3.9561 3.9866 1.3585 2.0301 2.1299 1.5954 2.1530 2.2051 1.5490 1.5447 2.2910 2.5736 1.0548 1.0554 1.1772 1.1247 1.1311 1.8886 1.6586 3.1162 1.2966 1.2959 3.6980 1.7348 8.3294 8.4302 10.5200 1.2472 2.4016 2.2616 2.2652 8.4960 2.0319 2.0358 1.0394 2.3186 1.9127 2.0617 6.6611 5.8454 5.8423 6.9561 6.9644 6.5674 5.7932 1.0389 1.0972 1.0979 1.0859 1.0859 1.0867 1.0886 1.0887 1.0922 1.0915 1.0928 1.0928 1.0970 1.0968 1.0953 1.1016 1.1015 1.0986 0.0000 0.0002 0.0010 0.0027 0.0024 0.0066 0.0106 0.0138 0.0293 0.0246 0.0402 0.0808 0.0580 0.0950 0.0869 0.1260 0.1179 0.1213 0.1134 0.1284 0.3158 0.3051 0.2514 0.2053 0.0582 0.2123 0.3238 0.5702 0.5931 0.8178 0.5090 0.6324 0.2719 0.2729 0.6725 0.7559 0.4869 1.0630 0.8443 0.6715 0.5275 0.8219 1.7055 1.7828 1.3841 1.3840 1.2500 0.8790 1.7470 1.8289 1.7341 1.1809 0.6637 0.6585 1.9900 0.4965 0.4999 0.4790 5.9253 5.4007 1.8426 1.2205 0.5305 0.5327 0.7592 4.0859 0.8980 4.2628 3.4210 0.7159 0.7093 3.5276 3.4942 0.7898 0.7935 0.8096 0.7951 0.7962 2.3761 2.3946 0.8241 1.2659 1.3498 1.0391 1.4029 1.4378 1.0603 1.0576 1.6019 1.9040 0.8549 0.8557 0.9548 0.9201 0.9260 1.5535 1.5322 2.9113 1.2993 1.2993 3.8010 1.9208 9.4029 9.5170 12.0429 1.4698 2.8701 2.7493 2.7551 10.4035 2.5288 2.5347 1.3138 2.9674 2.4587 2.7156 9.7492 8.5828 8.5795 10.5648 10.5795 9.9876 8.9276 5.4037 6.0043 6.2148 6.3002 6.3009 6.3108 6.3614 6.3644 6.4054 6.4077 6.4201 6.4256 6.4825 6.4856 6.4899 6.5468 6.5480 6.5429 0.9388 0.0466 0.2440 0.9116 0.2174 1.2316 3.3061 0.1621 0.6158 1.4330 0.0279 1.4239 2.1388 1.2760 4.5171 8.5796 4.5568 0.3738 3.7724 20.0080 10.6896 11.2221 0.0857 1.0934 3.4373 1.0958 0.3178 27.3859 3.2518 26.5168 4.3719 10.3744 0.0044 0.0042 82.5473 120.9042 7.8505 306.0365 0.2015 34.4149 2.0146 242.4851 38.6976 12.0810 0.0008 0.0001 12.2374 11.5700 17.5336 12.5554 17.5948 5.7513 34.1803 39.5271 17.2189 65.2440 81.4764 63.7817 65.6905 65.2457 29.2335 0.5768 0.7463 0.6965 0.5762 54.6079 8.7113 66.9509 41.9632 1.0133 1.0440 9.0632 3.0855 0.0187 0.0116 1.7768 0.4744 0.4887 5.3668 0.1224 0.0080 22.0294 10.3010 8.6584 41.2125 21.6008 3.6041 5.4066 27.1566 1.3574 0.0313 0.0156 7.9488 38.2380 0.2145 3.1348 40.4792 59.9136 3.2345 3.3438 36.6638 45.4377 4.1786 6.9221 9.9520 55.6814 30.6719 15.8524 16.7063 12.7005 26.3358 18.4191 21.1933 12.0488 97.3827 433.8934 22.4570 15.1056 0.9923 0.2792 0.4346 8.8681 44.7429 22.7908 0.2086 8.2478 1.0634 0.9689 3.0966 10.8862 11.7425 1.9122 12.4444 2.1591 3.0433 3.3020 2.3686 3.2366 40.0437 30.0402 15.4674 16 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 0.00 0.00 -0.05 0.01 0.00 0.10 -0.03 -0.03 -0.07 0.03 0.03 -0.07 -0.05 -0.08 0.17 0.08 0.09 0.15 0.00 0.00 0.01 0.00 0.00 0.09 0.00 0.00 0.07 0.00 0.00 0.09 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.08 0.00 0.00 0.05 0.00 0.00 0.08 0.00 0.00 0.12 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