Gaussian 09 GINC-KIMIK2078 CBGUSER 000291556 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 406.3696999999997 0 1 AuxInfo=1/0/N:19,16,29,24,27,28,21,22,25,26,17,18,13,15,11,14,9,23,12,10,20,8,7,5,6,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1/rA:50SSO1O1OO1NC3C3C3CC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s7;s8;s2s8;s7;s1;s9;s13;s10s14;s9;s12;s12;s14;s5s6s11;s17;s18;s2;s21s22;s23;s23;s25;s26;s27s28;s11;s11;s13;s15;s16;s16;s16;s17;s18;s19;s19;s19;s21;s22;s24;s25;s26;s5;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14260.inp" -scrdir="/scratch/" chk=000291556.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 000291556 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 5 5 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 16 16 16 17 17 18 18 19 19 19 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 29 3 4 7 12 10 23 20 47 20 8 11 9 10 13 16 15 20 30 31 17 18 14 32 15 19 33 34 35 36 21 37 22 38 39 40 41 24 42 24 43 25 26 44 27 45 28 46 29 48 29 49 50 1.4515 1.4508 1.729 1.7166 1.7657 1.769 1.3788 0.9926 1.2074 1.4371 1.4663 1.4172 1.4081 1.4027 1.4889 1.3903 1.5218 1.1252 1.1176 1.3984 1.4023 1.4009 1.0888 1.4048 1.4937 1.0896 1.1135 1.0974 1.0959 1.4015 1.101 1.3947 1.0968 1.1008 1.0986 1.0983 1.3957 1.0893 1.4023 1.0881 1.3954 1.3963 1.0906 1.3998 1.0906 1.3987 1.0918 1.3989 1.0887 1.3998 1.0884 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 20 1 1 8 7 7 9 8 8 13 2 2 8 7 7 7 20 20 30 1 1 17 9 9 14 13 13 15 10 10 14 9 9 9 34 34 35 12 12 21 12 12 22 14 14 14 39 39 40 5 5 6 17 17 24 18 18 24 2 2 25 21 21 22 23 23 27 23 23 28 25 25 29 26 26 29 27 27 28 1 1 1 1 1 1 2 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 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 4 7 12 7 12 12 23 47 8 11 11 9 10 10 13 16 16 8 15 15 20 30 31 30 31 31 17 18 18 14 32 32 15 19 19 14 33 33 34 35 36 35 36 36 21 37 37 22 38 38 39 40 41 40 41 41 6 11 11 24 42 42 24 43 43 25 26 26 22 44 44 27 45 45 28 46 46 29 48 48 29 49 49 28 50 50 118.4514 108.0299 108.9683 103.3331 111.8595 105.1767 104.6044 112.9466 121.6975 119.9626 117.4384 121.6702 119.1234 119.2064 118.9227 121.3439 119.7268 116.3336 122.236 121.3956 110.043 110.8894 111.8923 107.5849 109.4722 106.8164 120.4983 119.3894 120.1122 121.2611 119.1641 119.5748 119.6844 120.3573 119.9488 119.4906 120.8938 119.6143 110.24 112.3595 113.2142 106.2479 106.8587 107.5322 119.7956 120.6972 119.5071 120.0585 119.9375 120.0039 110.603 112.2795 112.47 107.0938 107.1131 106.9745 119.7878 108.6295 131.572 119.9865 119.6037 120.4079 119.7971 120.1164 120.0861 118.6773 119.6207 121.5699 120.2465 119.9967 119.7567 119.0045 120.7905 120.2049 119.0243 120.6334 120.3419 120.0809 119.8704 120.0486 120.0697 119.937 119.9931 120.2496 119.8828 119.8676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 12 12 3 3 4 4 7 7 23 23 10 10 47 47 1 1 11 11 1 1 1 8 8 8 7 7 10 10 7 7 9 9 8 8 16 16 8 8 8 13 13 13 2 2 8 8 7 7 30 30 31 31 1 1 18 18 1 1 17 17 9 9 32 32 13 13 19 19 13 13 13 15 15 15 12 12 37 37 12 12 38 38 17 17 42 42 18 18 43 43 2 2 26 26 2 2 25 25 23 23 45 45 23 23 46 46 25 25 48 48 26 26 49 49 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 7 7 7 7 7 7 12 12 12 12 12 12 10 10 23 23 20 20 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 16 16 16 16 16 16 15 15 15 15 20 20 20 20 20 20 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 8 11 8 11 8 11 17 18 17 18 17 18 8 15 25 26 6 11 9 10 9 10 20 30 31 20 30 31 13 16 13 16 2 15 2 15 14 32 14 32 34 35 36 34 35 36 14 33 14 33 5 6 5 6 5 6 21 37 21 37 22 38 22 38 15 19 15 19 10 33 10 33 39 40 41 39 40 41 24 42 24 42 24 43 24 43 22 44 22 44 21 44 21 44 27 45 27 45 28 46 28 46 29 48 29 48 29 49 29 49 28 50 28 50 27 50 27 50 -47.4186 121.4347 -173.7203 -4.8669 68.8434 -122.3032 -179.124 0.7546 -46.227 133.6516 65.2594 -114.862 164.1539 -17.9652 107.9832 -76.1287 0.7118 179.6561 77.8219 -102.2055 -91.3004 88.6721 96.8896 -22.0218 -141.1712 -93.7909 147.2977 28.1482 -177.822 1.2439 2.2054 -178.7286 -4.1549 177.945 175.8183 -2.0817 -0.8831 179.1839 -179.9645 0.1025 -67.8432 50.459 172.5219 111.2154 -130.4824 -8.4195 -177.2069 2.3784 0.5681 -179.8466 152.3759 -28.8488 -86.7081 92.0672 29.0109 -152.2138 179.142 -0.7667 -0.7358 179.3556 -179.385 0.4656 0.4941 -179.6553 -0.6307 -179.5083 179.3019 0.4244 0.7968 -178.7939 179.679 0.0883 92.6192 -147.8178 -27.0954 -86.2554 33.3076 154.03 0.4958 179.998 -179.5944 -0.0922 -0.0105 179.7269 -179.861 -0.1236 -0.0137 -179.9493 -179.5119 0.5526 -0.2294 179.7064 -179.9669 -0.0311 175.6566 -4.2499 -0.1479 179.9457 -175.9237 3.8454 -0.158 179.6111 0.3232 -179.7454 -179.7698 0.1616 0.2892 -179.8486 -179.4806 0.3816 -0.1943 179.867 179.8744 -0.0643 -0.116 179.8227 -179.9782 -0.0395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 300 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= 126923 LenC2= 21828 LenP2D= 65596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 3.87D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00203 0.00368 0.00397 0.00717 0.00833 0.01320 0.01456 0.01588 0.01608 0.01823 0.01879 0.01938 0.01988 0.02038 0.02064 0.02069 0.02076 0.02088 0.02091 0.02095 0.02098 0.02101 0.02103 0.02107 0.02112 0.02116 0.02119 0.02121 0.02127 0.02129 0.02147 0.02186 0.02239 0.02393 0.02737 0.03005 0.04013 0.04466 0.05556 0.06694 0.07094 0.07146 0.07271 0.07310 0.07781 0.09770 0.10679 0.11419 0.13266 0.13776 0.15817 0.15835 0.15982 0.15988 0.15998 0.15999 0.15999 0.16000 0.16001 0.16001 0.16002 0.16007 0.16012 0.16026 0.16036 0.16054 0.16059 0.16117 0.16276 0.17564 0.19793 0.21071 0.21932 0.21974 0.22015 0.22041 0.22276 0.23041 0.23536 0.23682 0.23835 0.23997 0.24765 0.24865 0.25040 0.25458 0.25529 0.26023 0.26472 0.27387 0.28878 0.30015 0.30814 0.31452 0.32053 0.32220 0.32611 0.33260 0.33552 0.33614 0.33835 0.33864 0.33981 0.34013 0.34213 0.34282 0.34633 0.34754 0.34762 0.34827 0.34910 0.34926 0.34973 0.34988 0.35020 0.35153 0.37000 0.39169 0.39851 0.41600 0.41778 0.41838 0.42131 0.42506 0.43169 0.44709 0.45101 0.45473 0.45606 0.45752 0.45887 0.46032 0.46198 0.46313 0.46714 0.47438 0.48392 0.49107 0.52113 0.58312 0.61037 0.93455 1.04991 RFO step: Lambda=-9.74178763D-08. 1 2 3 0.00166558 0.00000113 0.00000000 0.00000056 0.00000006 0.00000006 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 3.09299 3.11551 4.04399 3.56676 3.47950 3.49879 2.64778 1.88216 2.35737 2.68412 2.78519 2.72047 2.71348 2.66644 2.87016 2.65899 2.88007 2.12020 2.08033 2.65316 2.65427 2.67897 2.07274 2.67531 2.86614 2.06809 2.08418 2.09275 2.08387 2.67339 2.06920 2.67196 2.06852 2.09345 2.08580 2.08621 2.67440 2.06913 2.67381 2.06956 2.67161 2.67403 2.07027 2.67508 2.06894 2.67162 2.06935 2.67230 2.07033 2.67520 2.07039 2.07066 2.08023 1.93453 1.87005 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0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00028 -0.00003 -0.00048 -0.00023 -0.00037 -0.00012 -0.00032 -0.00024 -0.00026 -0.00018 -0.00038 -0.00030 0.00070 0.00072 -0.00184 -0.00168 0.00007 -0.00006 0.00029 0.00006 -0.00035 -0.00058 0.00021 0.00024 0.00028 0.00085 0.00088 0.00092 -0.00024 -0.00005 0.00000 0.00019 0.00013 0.00012 -0.00008 -0.00010 0.00007 0.00005 -0.00010 -0.00013 0.00052 0.00053 0.00051 0.00070 0.00071 0.00069 0.00010 0.00006 0.00011 0.00008 -0.00014 -0.00027 -0.00018 -0.00031 -0.00025 -0.00038 0.00015 0.00002 0.00007 -0.00007 -0.00016 -0.00005 -0.00007 0.00004 -0.00006 -0.00008 -0.00003 -0.00006 -0.00003 0.00000 -0.00001 0.00002 -0.00041 -0.00040 -0.00039 -0.00043 -0.00042 -0.00041 -0.00004 -0.00005 0.00009 0.00008 0.00006 0.00004 -0.00006 -0.00008 0.00003 0.00000 0.00004 0.00002 -0.00004 -0.00001 -0.00002 0.00001 0.00023 0.00016 0.00008 0.00000 -0.00014 -0.00011 0.00003 0.00006 -0.00016 -0.00006 -0.00008 0.00001 -0.00006 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0.00001 0.00009 -0.00011 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00023 -0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00036 -0.00004 -0.00040 -0.00008 -0.00050 -0.00018 -0.00132 -0.00114 -0.00136 -0.00118 -0.00148 -0.00130 0.00070 0.00081 -0.00205 -0.00179 0.00010 -0.00001 0.00069 0.00048 0.00020 0.00000 0.00079 0.00076 0.00084 0.00123 0.00121 0.00129 -0.00003 0.00027 0.00018 0.00047 0.00011 -0.00001 -0.00008 -0.00019 -0.00006 -0.00003 -0.00035 -0.00032 0.00112 0.00112 0.00098 0.00142 0.00142 0.00127 -0.00004 -0.00003 0.00008 0.00009 -0.00052 -0.00063 -0.00066 -0.00077 -0.00058 -0.00069 0.00028 0.00018 0.00008 -0.00003 -0.00027 -0.00010 -0.00008 0.00009 -0.00005 -0.00008 -0.00008 -0.00012 0.00004 0.00004 0.00007 0.00007 -0.00070 -0.00066 -0.00069 -0.00073 -0.00069 -0.00072 -0.00005 -0.00006 0.00006 0.00004 0.00004 0.00003 -0.00014 -0.00015 0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00035 0.00036 0.00010 0.00011 -0.00027 -0.00022 0.00000 0.00005 -0.00013 -0.00007 -0.00014 -0.00007 -0.00007 -0.00004 -0.00012 -0.00009 0.00007 0.00003 0.00000 -0.00004 0.00004 0.00007 0.00001 0.00004 3.09288 3.11560 4.04315 3.56673 3.47963 3.49881 2.64771 1.88216 2.35741 2.68417 2.78521 2.72042 2.71346 2.66647 2.87015 2.65898 2.88005 2.12020 2.08031 2.65317 2.65427 2.67896 2.07274 2.67532 2.86615 2.06809 2.08416 2.09280 2.08386 2.67339 2.06922 2.67196 2.06851 2.09345 2.08580 2.08622 2.67439 2.06913 2.67382 2.06956 2.67161 2.67403 2.07027 2.67508 2.06894 2.67165 2.06935 2.67232 2.07033 2.67519 2.07039 2.07066 2.08007 1.93491 1.87001 1.80610 1.90952 1.85119 1.76450 1.91034 1.89985 1.81708 2.09148 2.19471 2.01168 2.07659 2.06980 2.13517 2.07759 2.02659 2.14772 2.10837 1.93349 1.92920 1.96802 1.83677 1.90593 1.88520 2.07680 2.03304 2.17333 2.13429 2.07186 2.07682 2.07473 2.10729 2.10116 2.10061 2.09537 2.08721 1.95977 1.95696 1.91881 1.88177 1.87123 1.87111 2.04111 2.12065 2.12066 2.04840 2.10022 2.13457 1.93353 1.94774 1.94599 1.87183 1.87144 1.88994 2.13409 1.91899 2.22877 2.10360 2.08081 2.09873 2.09673 2.08652 2.09993 2.08538 2.09307 2.10194 2.10311 2.09040 2.08966 2.08887 2.08863 2.10568 2.08855 2.08775 2.10689 2.09658 2.08873 2.09787 2.09723 2.08884 2.09707 2.09313 2.09508 2.09496 -0.08474 2.16487 -2.33439 -0.08478 1.93945 -2.09413 3.00732 -0.14065 -0.99798 2.13723 0.93967 -2.20831 2.99354 -0.18211 1.83339 -1.38810 -0.03001 3.06007 1.33676 -1.78255 -0.74934 2.41454 1.84458 -0.18444 -2.29656 -2.31125 1.94291 -0.16921 3.10422 -0.07574 -0.06042 3.04281 0.01212 -3.09624 -3.10879 0.06603 0.01581 3.13451 -3.08871 0.02999 -0.62293 1.49896 -2.70456 2.48014 -1.68116 0.39851 -3.13133 0.00812 -0.02534 3.11411 2.55622 -0.64042 -1.64151 1.44504 0.37853 -2.81811 3.12349 -0.05967 -0.01117 3.08885 -3.12013 0.02189 0.01468 -3.12648 0.02504 -3.11090 -3.09360 0.05364 -0.02027 3.12346 3.11569 -0.02377 1.56185 -2.63692 -0.52092 -1.57400 0.51041 2.62641 0.00000 3.13249 -3.10002 0.03247 -0.00700 3.13334 3.13416 -0.00869 0.00689 -3.14114 -3.12550 0.00965 -0.00325 -3.13841 3.13960 0.00445 3.06435 -0.07684 0.00306 -3.13813 -3.07172 0.06763 -0.01079 3.12856 0.00465 -3.13782 -3.13735 0.00337 0.01084 -3.14058 -3.12849 0.00328 -0.00458 -3.14118 3.13789 0.00129 -0.00320 3.13340 -3.13492 0.00168 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000014 0.009661 0.001666 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.636897e-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 1 1 1 1 2 2 5 5 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 16 16 16 17 17 18 18 19 19 19 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 29 3 4 7 12 10 23 20 47 20 8 11 9 10 13 16 15 20 30 31 17 18 14 32 15 19 33 34 35 36 21 37 22 38 39 40 41 24 42 24 43 25 26 44 27 45 28 46 29 48 29 49 50 1.6367 1.6487 2.14 1.8875 1.8413 1.8515 1.4011 0.996 1.2475 1.4204 1.4739 1.4396 1.4359 1.411 1.5188 1.4071 1.5241 1.122 1.1009 1.404 1.4046 1.4177 1.0968 1.4157 1.5167 1.0944 1.1029 1.1074 1.1027 1.4147 1.095 1.4139 1.0946 1.1078 1.1038 1.104 1.4152 1.0949 1.4149 1.0952 1.4138 1.415 1.0955 1.4156 1.0948 1.4138 1.0951 1.4141 1.0956 1.4157 1.0956 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 20 1 1 8 7 7 9 8 8 13 2 2 8 7 7 7 20 20 30 1 1 17 9 9 14 13 13 15 10 10 14 9 9 9 34 34 35 12 12 21 12 12 22 14 14 14 39 39 40 5 5 6 17 17 24 18 18 24 2 2 25 21 21 22 23 23 27 23 23 28 25 25 29 26 26 29 27 27 28 1 1 1 1 1 1 2 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 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 4 7 12 7 12 12 23 47 8 11 11 9 10 10 13 16 16 8 15 15 20 30 31 30 31 31 17 18 18 14 32 32 15 19 19 14 33 33 34 35 36 35 36 36 21 37 37 22 38 38 39 40 41 40 41 41 6 11 11 24 42 42 24 43 43 25 26 26 22 44 44 27 45 45 28 46 46 29 48 48 29 49 49 28 50 50 119.1885 110.8405 107.1458 103.4812 109.3917 106.0947 101.0998 109.4551 108.8436 104.0987 119.829 125.7498 115.2607 118.9774 118.5918 122.3316 119.0402 116.1179 123.0521 120.8008 110.7842 110.5434 112.7564 105.2322 109.1987 108.0147 118.9901 116.4867 124.522 122.2859 118.7087 118.9927 118.8723 120.7401 120.3868 120.3569 120.054 119.589 112.2807 112.1317 109.9391 107.8173 107.2101 107.2104 116.9472 121.5026 121.5063 117.365 120.3341 122.3009 110.7818 111.5974 111.4989 107.2468 107.2256 108.2859 122.2737 109.9448 127.7055 120.5273 119.2216 120.249 120.1337 119.5494 120.3168 119.4706 119.9361 120.4322 120.4996 119.7711 119.7283 119.6837 119.6701 120.6462 119.6641 119.6212 120.7145 120.1256 119.6748 120.1996 120.1642 119.681 120.1524 119.9266 120.0405 120.0322 -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 = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 12 12 3 3 4 4 7 7 23 23 10 10 47 47 1 1 11 11 1 1 1 8 8 8 7 7 10 10 7 7 9 9 8 8 16 16 8 8 8 13 13 13 2 2 8 8 7 7 30 30 31 31 1 1 18 18 1 1 17 17 9 9 32 32 13 13 19 19 13 13 13 15 15 15 12 12 37 37 12 12 38 38 17 17 42 42 18 18 43 43 2 2 26 26 2 2 25 25 23 23 45 45 23 23 46 46 25 25 48 48 26 26 49 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 7 7 7 7 7 7 12 12 12 12 12 12 10 10 23 23 20 20 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 16 16 16 16 16 16 15 15 15 15 20 20 20 20 20 20 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 8 11 8 11 8 11 17 18 17 18 17 18 8 15 25 26 6 11 9 10 9 10 20 30 31 20 30 31 13 16 13 16 2 15 2 15 14 32 14 32 34 35 36 34 35 36 14 33 14 33 5 6 5 6 5 6 21 37 21 37 22 38 22 38 15 19 15 19 10 33 10 33 39 40 41 39 40 41 24 42 24 42 24 43 24 43 22 44 22 44 21 44 21 44 27 45 27 45 28 46 28 46 29 48 29 48 29 49 29 49 28 50 28 50 27 50 27 -4.8348 124.04 -133.7279 -4.8531 111.1511 -119.9742 172.3824 -7.9939 -57.1019 122.5218 53.9241 -126.4523 171.4771 -10.4807 105.1628 -79.4295 -1.7253 175.3299 76.5512 -102.1602 -42.9457 138.343 105.6417 -10.6115 -131.6315 -132.4957 111.2511 -9.7689 177.8603 -4.3547 -3.4719 174.3131 0.6883 -177.4012 -178.1162 3.7943 0.909 179.596 -176.9502 1.7367 -35.7554 85.8195 -155.0157 142.02 -96.405 22.7597 -179.4099 0.467 -1.4565 178.4204 146.4904 -36.6568 -94.0138 82.8389 21.7216 -161.4257 178.9469 -3.4292 -0.6443 176.9796 -178.7548 1.2603 0.8457 -179.1393 1.4379 -178.2365 -177.2455 3.0802 -1.1636 178.9589 178.512 -1.3655 89.5273 -151.0466 -29.8073 -90.1421 29.284 150.5233 0.0027 179.4816 -177.6211 1.8577 -0.403 179.5258 179.5817 -0.4895 0.3941 -179.9732 -179.0794 0.5533 -0.1859 -179.8188 179.8858 0.2529 175.5542 -4.4231 0.1697 -179.8076 -175.9815 3.8875 -0.6185 179.2505 0.2741 -179.78 -179.7488 0.1971 0.6253 -179.9394 -179.2421 0.1931 -0.2663 -179.9782 179.7881 0.0762 -0.1857 179.5262 -179.6183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 406.3696999999997 AuxInfo=1/0/N:19,16,29,24,27,28,21,22,25,26,17,18,13,15,11,14,9,23,12,10,20,8,7,5,6,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1/rA:50SSO1O1OO1NC3C3C3CC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s7;s8;s2s8;s7;s1;s9;s13;s10s14;s9;s12;s12;s14;s5s6s11;s17;s18;s2;s21s22;s23;s23;s25;s26;s27s28;s11;s11;s13;s15;s16;s16;s16;s17;s18;s19;s19;s19;s21;s22;s24;s25;s26;s5;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.937683 0.000000 1.451451 4.937036 0.000000 1.450797 4.694233 2.493581 0.000000 4.873654 3.824553 6.011812 4.630407 0.000000 3.703509 2.532979 5.079789 3.593357 2.238978 0.000000 1.729022 2.910973 2.578707 2.500259 3.587357 2.918438 0.000000 2.768727 2.702969 3.117815 3.855434 4.231942 3.757336 1.437079 0.000000 3.523653 4.031096 3.286240 4.638875 5.229149 5.097846 2.492417 1.417180 0.000000 3.691675 1.765684 4.220835 4.779137 4.410785 3.707352 2.453059 1.408067 2.436899 0.000000 2.769847 3.418152 3.717399 2.801805 2.357437 2.492413 1.466321 2.481388 3.373568 3.310811 0.000000 1.716602 3.508878 2.583248 2.627942 5.545295 3.778339 2.736839 3.373880 4.360786 3.690422 3.883358 0.000000 4.773122 4.546111 4.438394 5.981094 6.183549 6.092325 3.758607 2.428717 1.402678 2.783035 4.615811 5.323861 0.000000 5.350836 4.064048 5.259684 6.604294 6.317935 6.062503 4.251697 2.815452 2.443274 2.414376 5.114542 5.515059 1.400928 0.000000 4.901705 2.769345 5.170981 6.090045 5.511876 4.993862 3.739080 2.440304 2.824633 1.390267 4.572573 4.798271 2.425962 1.404803 0.000000 3.593871 5.229782 2.994089 4.471630 5.689413 5.763965 2.946702 2.533856 1.488905 3.813105 3.598020 4.853598 2.501106 3.798396 4.313350 0.000000 2.709010 3.133927 3.878434 3.133698 5.186349 3.089321 3.292694 4.006852 5.236791 3.975863 4.092742 1.398383 6.156614 6.123486 5.136054 5.889027 0.000000 2.697396 4.312890 2.880573 3.774928 6.839162 5.089874 3.762581 4.009337 4.720879 4.216317 5.083030 1.402336 5.440434 5.575987 5.018824 5.232970 2.426864 0.000000 6.796553 5.276718 6.604678 8.081377 7.617440 7.429821 5.745279 4.309132 3.808601 3.782646 6.572984 6.852468 2.511729 1.493680 2.509906 5.010793 7.437560 6.745617 0.000000 3.596102 2.909805 4.828710 3.466057 1.378808 1.207403 2.448564 3.306736 4.483729 3.556794 1.521787 4.169115 5.548060 5.705693 4.834419 5.001846 3.850667 5.476833 7.103613 0.000000 4.007728 3.701867 5.003988 4.478127 6.257326 4.059986 4.573044 5.050551 6.261826 4.718203 5.407140 2.422311 6.990213 6.739058 5.660609 7.051384 1.401548 2.798412 7.900883 4.994692 0.000000 3.996047 4.737340 4.273260 4.945125 7.678041 5.727598 4.916718 5.046326 5.830649 4.916736 6.185166 2.423045 6.361871 6.239506 5.548657 6.507060 2.802515 1.394728 7.247331 6.328941 2.426108 0.000000 5.419279 1.769035 6.286329 6.280953 5.315561 4.014252 4.580028 4.089538 5.220262 2.796836 5.180048 4.583646 5.333019 4.425269 3.034067 6.582295 4.066937 5.007372 5.248192 4.572247 4.029512 4.973988 0.000000 4.510479 4.469810 5.159936 5.227495 7.423195 5.296977 5.247529 5.493463 6.516431 5.139488 6.319098 2.793982 7.079722 6.790555 5.850096 7.315377 2.422287 2.419821 7.811183 6.123544 1.395656 1.402302 4.507103 0.000000 6.624824 2.728687 7.540601 7.375506 5.550650 4.610368 5.595546 5.073519 6.142141 3.745181 5.932744 5.901060 6.132274 5.099388 3.757837 7.531327 5.271598 6.396156 5.708498 5.124979 5.194091 6.329306 1.395388 5.751838 0.000000 5.644102 2.742446 6.353869 6.637691 6.504928 4.943251 5.167028 4.646397 5.666537 3.440038 6.038597 4.485269 5.684567 4.747227 3.500589 7.010248 4.060472 4.533950 5.430039 5.590695 3.658043 4.175975 1.396332 3.721462 2.436596 0.000000 7.822181 4.030008 8.682137 8.620410 6.909494 5.910167 6.902763 6.312968 7.303170 4.937289 7.316921 6.921997 7.131888 5.958379 4.708149 8.735716 6.253834 7.235432 6.296021 6.500553 5.906801 6.935508 2.408474 6.274125 1.399801 2.805370 0.000000 7.013882 4.038773 7.676870 8.001107 7.694146 6.173496 6.560324 5.973939 6.906088 4.708146 7.401805 5.768171 6.747830 5.656121 4.501962 8.289273 5.279386 5.663662 6.039860 6.872401 4.623349 5.057469 2.408609 4.497744 2.805718 1.398731 2.426808 0.000000 7.988426 4.544382 8.740149 8.893456 7.866830 6.582493 7.312830 6.692673 7.634033 5.330793 7.955388 6.865006 7.401754 6.201629 5.020956 9.069725 6.256593 6.923303 6.445925 7.259488 5.665146 6.392920 2.777598 5.740272 2.424762 2.424442 1.398933 1.399791 0.000000 2.808572 4.401165 3.705295 2.320022 2.827875 3.021194 2.143107 3.374618 4.084435 4.349892 1.125242 4.159215 5.421841 6.078222 5.623355 3.928052 4.421216 5.395100 7.545655 2.148648 5.799763 6.567466 6.169595 6.735387 6.957202 6.955276 8.334505 8.332405 8.940434 0.000000 3.644560 3.886204 4.318935 3.787294 2.420876 3.297854 2.149665 2.616835 3.164367 3.458472 1.117559 4.822143 4.282623 4.854842 4.506469 3.334735 5.106522 5.911472 6.234807 2.167630 6.378356 7.033217 5.563229 7.232804 6.165964 6.523155 7.554067 7.845615 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5.404894 4.800209 2.412469 1.435913 2.477349 0.000000 2.878958 4.123734 4.040497 2.891426 2.396424 2.490892 1.473859 2.504462 3.127360 3.668022 0.000000 1.887451 3.844318 2.839514 2.889103 5.878345 4.033802 3.222034 4.074528 5.112836 4.380254 4.129933 0.000000 4.824566 4.651083 4.315460 5.827726 6.343070 6.561394 3.793364 2.451060 1.411017 2.811595 4.471019 6.168276 0.000000 5.412489 4.173894 4.912228 6.653866 6.955879 6.935647 4.273170 2.858017 2.477425 2.448995 5.205526 6.403074 1.417652 0.000000 4.960871 2.862905 4.719202 6.344557 6.538655 6.157614 3.720796 2.472017 2.855474 1.407078 4.868052 5.596410 2.439704 1.415711 0.000000 3.693107 5.373173 3.530399 4.028071 5.083699 5.544276 3.085908 2.591927 1.518822 3.888613 3.087613 5.488064 2.525548 3.849671 4.371878 0.000000 2.846457 3.949593 4.131207 3.399574 5.435857 3.278679 3.571404 4.672071 5.876280 4.904111 4.222362 1.403992 6.996950 7.173459 6.224396 6.268699 0.000000 2.810697 4.404493 3.018404 3.933498 7.246687 5.406121 4.305102 4.839374 5.765030 4.916337 5.377447 1.404580 6.616803 6.712969 5.915362 6.227838 2.485802 0.000000 6.864113 5.404508 6.201294 8.118862 8.329000 8.404844 5.788385 4.374152 3.861764 3.838928 6.683760 7.800597 2.551114 1.516697 2.544971 5.072322 8.603133 7.974082 0.000000 3.789977 4.363813 5.215834 3.615867 1.401146 1.247468 2.467632 3.650423 4.514408 4.475302 1.524067 4.486600 5.775408 6.316262 5.751876 4.590213 4.077519 5.853381 7.774768 0.000000 4.152121 4.599512 5.236642 4.718791 6.580766 4.300067 4.875335 5.872071 7.133160 5.860627 5.580756 2.402653 8.158747 8.172820 7.098629 7.627189 1.414695 2.843026 9.531172 5.274875 0.000000 4.130476 4.996699 4.424928 5.113279 8.126269 6.064867 5.432809 6.008005 7.045667 5.875251 6.491010 2.407865 7.842072 7.780340 6.836945 7.595860 2.851954 1.413938 8.978003 6.729444 2.457129 0.000000 5.595262 1.851479 5.795414 7.073534 7.175186 5.971803 4.632713 4.195749 5.313544 2.851471 5.920313 5.179689 5.379896 4.444009 3.044653 6.719573 5.358692 5.322845 5.254436 6.175728 5.662276 5.634862 0.000000 4.656979 5.082943 5.354784 5.431130 7.837331 5.605042 5.665817 6.448686 7.642297 6.290862 6.573890 2.769997 8.533583 8.446381 7.375863 8.204842 2.457273 2.451512 9.703961 6.485023 1.415231 1.414920 5.797607 0.000000 6.820801 2.828818 7.122193 8.211204 7.599871 6.574566 5.587459 5.141998 6.210163 3.789671 6.713279 6.420275 6.161389 5.106554 3.773860 7.649674 6.407677 6.652896 5.701739 6.781585 6.626702 6.867200 1.413755 6.855234 0.000000 5.840463 2.836397 5.723319 7.431966 8.272337 6.934187 5.337280 4.818597 5.794488 3.526444 6.747102 5.283056 5.738700 4.753324 3.500606 7.174847 5.696395 5.048759 5.396369 7.165742 5.862094 5.249175 1.415037 5.654950 2.455124 0.000000 8.039048 4.149479 8.191055 9.493718 9.006335 7.957735 6.933644 6.398291 7.367965 4.991801 8.103178 7.534406 7.140740 5.936493 4.710872 8.847640 7.564647 7.576407 6.235855 8.195468 7.625705 7.643118 2.446374 7.668537 1.415594 2.831536 0.000000 7.226043 4.153237 7.008627 8.828435 9.577542 8.256741 6.731334 6.137388 7.016004 4.790588 8.128430 6.595211 6.772826 5.628151 4.488329 8.435784 6.975776 6.219914 5.949376 8.514021 6.976928 6.236762 2.445653 6.624541 2.830868 1.413759 2.449752 0.000000 8.215413 4.674528 8.143050 9.767940 9.904766 8.707305 7.424967 6.823056 7.720906 5.404959 8.727570 7.611536 7.411753 6.166862 5.013832 9.197857 7.813942 7.392484 6.348992 8.968023 7.782857 7.370714 2.825457 7.569359 2.452154 2.452369 1.414121 1.415655 0.000000 2.613747 4.951241 3.795844 2.058216 2.895090 2.923230 2.142807 3.191624 3.572195 4.472016 1.121962 4.050615 4.977198 5.877480 5.656214 3.100021 4.245700 5.286777 7.351582 2.116622 5.645776 6.457738 6.753672 6.604944 7.657388 7.442095 9.030498 8.846530 9.558979 0.000000 3.741523 4.610842 4.628300 3.750288 2.420764 3.319270 2.153921 2.622147 2.840986 3.826068 1.100861 5.137571 4.069368 4.915906 4.807732 2.692260 5.297129 6.316039 6.307804 2.153634 6.643318 7.473999 6.293994 7.612115 6.970461 7.180084 8.342610 8.514424 9.030690 1.798513 0.000000 5.565574 5.747345 4.903282 6.416232 7.008172 7.437110 4.697203 3.443202 2.163541 3.907985 5.191804 7.039720 1.096847 2.172596 3.430084 2.700286 7.930294 7.448696 2.746858 6.560074 9.127248 8.719648 6.425803 9.479574 7.173627 6.712136 8.087652 7.674333 8.313398 5.569737 4.665957 0.000000 5.775452 3.018843 5.533454 7.232421 7.300212 6.780371 4.584011 3.463046 3.949844 2.172545 5.778450 6.134977 3.432518 2.175309 1.094387 5.465848 6.686568 6.323107 2.746680 6.506321 7.386333 7.067813 2.518288 7.563708 3.044982 2.899055 3.773405 3.649214 4.031749 6.611874 5.765303 4.334015 0.000000 2.895696 5.404497 2.846821 3.020586 4.961590 5.145595 2.849927 2.798878 2.189391 4.173323 2.807074 4.769931 3.379728 4.593144 4.895876 1.102902 5.585660 5.538095 5.899793 4.305007 6.960563 6.924362 6.880679 7.534344 7.922435 7.270912 9.153958 8.592867 9.451753 2.478226 2.764655 3.657214 5.969923 0.000000 4.347558 5.821363 4.483292 4.402273 4.522271 5.436339 3.414837 3.110041 2.191021 4.419739 2.961262 6.126131 3.118658 4.415422 4.933428 1.107435 6.719455 7.021125 5.586751 4.329562 8.107723 8.358217 7.249768 8.832395 8.044341 7.870550 9.291791 9.136558 9.783341 3.021445 2.241263 3.209972 6.013302 1.786128 0.000000 4.444921 6.209861 3.917576 4.775885 6.134110 6.634124 4.110860 3.455644 2.159900 4.599806 4.181299 6.246213 2.625532 4.023957 4.822867 1.102734 7.156023 6.822147 5.009363 5.685208 8.490120 8.215559 7.395593 8.954260 8.345989 7.713286 9.459443 8.901154 9.708919 4.096334 3.755713 2.370016 5.890156 1.775418 1.779073 0.000000 2.979528 3.995239 4.500215 3.206383 4.438884 2.235077 3.225030 4.506883 5.713291 4.890667 3.553390 2.185586 6.923356 7.189553 6.279899 6.018390 1.094974 3.471814 8.664109 3.131436 2.195308 3.946223 5.603066 3.457321 6.517755 6.178285 7.774873 7.494705 8.205005 3.625585 4.630925 7.848353 6.812217 5.371817 6.296922 6.993426 0.000000 2.896660 4.775138 2.485335 4.110193 7.734805 6.108587 4.525864 4.806594 5.506259 4.923928 5.651184 2.173478 6.234612 6.372061 5.747705 5.928868 3.463464 1.094615 7.548135 6.373071 3.937088 2.202611 5.571230 3.457961 6.964139 5.128823 7.827563 6.254976 7.524284 5.507291 6.484967 6.970039 6.195168 5.264125 6.835018 6.365882 4.355305 0.000000 7.561245 5.830795 7.056646 8.733277 8.367709 8.665100 6.237572 4.858013 4.348947 4.332054 6.984598 8.527770 3.078401 2.172537 3.076631 5.514529 9.214810 8.817217 1.107808 7.976208 10.158955 9.807769 5.669185 10.433645 5.874951 6.005159 6.385519 6.496180 6.677758 7.736796 6.480072 3.189127 3.186626 6.439017 5.832533 5.497303 9.170657 8.470481 0.000000 7.241556 5.413219 6.530172 8.625881 8.994759 8.839987 6.275256 4.901254 4.625161 4.093808 7.323715 7.945838 3.425786 2.179689 2.706129 5.926231 8.749329 7.968507 1.103759 8.340819 9.543297 8.845683 4.899822 9.590265 5.299635 4.844418 5.618555 5.182816 5.562282 8.014332 7.067736 3.738143 2.495379 6.653923 6.520054 5.900614 8.913669 7.538598 1.780613 0.000000 7.174244 6.259247 6.320366 8.355651 8.897205 9.054884 6.309681 4.895469 4.108980 4.595233 7.139560 8.250698 2.714517 2.178626 3.418546 5.079065 9.168833 8.361928 1.103977 8.357475 10.146841 9.436151 6.199986 10.270211 6.745353 6.213711 7.258937 6.759598 7.264146 7.680219 6.723644 2.493835 3.739296 5.923448 5.641837 4.776638 9.259027 7.814776 1.780546 1.789327 0.000000 5.016877 5.104563 6.228806 5.409048 6.639767 4.321465 5.484532 6.558215 7.871127 6.519053 6.026911 3.399422 8.921121 8.909218 7.779714 8.364008 2.170865 3.937895 10.272257 5.446657 1.094935 3.449023 6.137974 2.182429 6.922807 6.477259 7.908866 7.527424 8.182910 6.143038 7.076779 9.913376 8.021609 7.722343 8.740025 9.286383 2.521737 5.031911 10.824692 10.288464 10.948565 0.000000 4.984439 5.736451 4.989783 6.007349 9.186263 7.148984 6.348178 6.777349 7.733811 6.549402 7.470860 3.405692 8.407756 8.270066 7.360791 8.314603 3.947115 2.173929 9.355232 7.786415 3.449792 1.095166 6.104283 2.183066 7.337918 5.479073 7.951132 6.284484 7.489288 7.425683 8.419668 9.244652 7.505448 7.664282 9.149762 8.838937 5.041350 2.539131 10.242635 9.125805 9.764341 4.354403 0.000000 5.752469 5.869021 6.408240 6.487930 8.733353 6.452131 6.702567 7.463439 8.683495 7.202555 7.602029 3.865537 9.529793 9.358691 8.232537 9.288098 3.446382 3.441721 10.563669 7.412936 2.177795 2.177053 6.366697 1.095541 7.315507 6.150715 7.990906 6.948732 7.828648 7.656262 8.640072 10.490276 8.318263 8.628706 9.912379 10.034846 4.361097 4.365802 11.287130 10.374367 11.158830 2.510812 2.511015 0.000000 6.962127 2.943278 7.449216 8.214413 6.984657 6.144651 5.472352 5.126868 6.213983 3.906024 6.411214 6.671599 6.251992 5.303276 4.023547 7.600256 6.503773 7.112791 5.968380 6.317568 6.802010 7.385400 2.174796 7.238665 1.094836 3.443377 2.186913 3.925664 3.447906 7.428370 6.595339 7.263315 3.458411 7.912515 7.847750 8.371274 6.431559 7.502764 5.981672 5.727578 7.045324 6.982239 7.974290 7.730035 0.000000 5.148775 2.954411 4.870872 6.774904 8.224139 6.804341 5.011193 4.539896 5.462206 3.445694 6.473363 4.575488 5.500970 4.693947 3.566139 6.735359 5.197493 4.166566 5.451585 7.025576 5.412963 4.451723 2.175599 5.075925 3.443007 1.095052 3.926503 2.186163 3.448883 7.030274 6.982558 6.442851 3.235625 6.718386 7.532935 7.223365 5.803674 4.125937 6.214006 4.972689 6.128606 6.172208 4.626119 5.649793 4.340593 0.000000 5.724570 5.902065 7.159053 5.294849 0.995998 2.401957 4.372891 5.386651 6.106748 6.112021 3.269766 6.312734 7.264898 7.793373 7.272780 6.069672 5.662167 7.700266 9.156533 1.971001 6.666439 8.449256 7.588498 7.997992 7.914049 8.734923 9.302518 10.007630 10.261778 3.707996 3.405999 7.963444 7.954769 5.907256 5.516678 7.125043 4.600569 8.293395 9.164475 9.775650 9.777362 6.561236 9.530262 8.816150 7.231387 8.741921 0.000000 8.983406 5.004620 9.201424 10.386875 9.500519 8.570754 7.741160 7.216824 8.160923 5.834585 8.815536 8.496530 7.892679 6.667756 5.509023 9.640868 8.429294 8.603295 6.856080 8.805085 8.461165 8.638228 3.437786 8.569206 2.177109 3.927096 1.095574 3.444130 2.181428 9.794393 8.991574 8.809839 4.562032 10.002402 10.003220 10.265965 8.561858 8.892645 6.851356 6.248867 7.905136 8.645413 8.962859 8.840955 2.516085 5.022034 9.732695 0.000000 7.659955 5.011001 7.263884 9.287431 10.446964 9.059853 7.418593 6.804248 7.592198 5.528617 8.858135 6.973177 7.296450 6.177097 5.170672 8.963333 7.472944 6.385729 6.390652 9.327561 7.399697 6.319840 3.437464 6.849444 3.926461 2.175550 3.443591 1.095603 2.182329 9.492881 9.274892 8.129233 4.381061 9.077242 9.748077 9.339511 8.106186 6.304698 7.036395 5.542445 7.077978 8.017018 6.179087 7.105535 5.021247 2.515602 10.905534 4.351407 0.000000 9.263967 5.769916 9.126808 10.830698 10.976494 9.781564 8.513924 7.879530 8.723185 6.457130 9.819285 8.618859 8.326564 7.031138 5.966822 10.208468 8.825057 8.314980 7.039770 10.055846 8.712326 8.207331 3.921199 8.411457 3.444907 3.444652 2.179864 2.181157 1.095745 10.649922 10.105651 9.177435 4.940555 10.484736 10.805793 10.673627 9.248683 8.415572 7.331316 6.160201 7.915254 9.087802 8.226004 8.579259 4.354577 4.355121 11.318359 2.513753 2.514386 0.000000 0.1653384 0.1264513 0.0978553 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= 334 334 335 335 335 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 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= 126923 LenC2= 21063 LenP2D= 62053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 4.49D-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= 330 330 330 330 330 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1999.89519411969 -1999.79144119148 0.103752928208 -2000.43242192659 -0.640980735117 -2000.54005945037 -0.107637523774 -2000.71773185559 -0.177672405223 -2000.72776130649 -0.010029450904 -2000.73066031832 -0.002899011827 -2000.73121459661 -0.000554278293 -2000.73126687283 -0.000052276218 -2000.73124102266 0.000025850172 -2000.73125218297 -0.000011160305 -2000.73124561120 0.000006571769 -2000.73125444380 -0.000008832600 -2000.73125479198 -0.000000348178 -2000.73125479925 -0.000000007278 -2000.73125480022 -0.000000000971 -2000.73125480020 0.000000000025 -2000.73125480037 -0.000000000175 -2000.73125480 18 1.995442584905e+03 -1.139589356530e+04 4.052468735169e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386138 IEndB= 386138 NGot= 402653184 MDV= 402405139 LenX= 402405139 LenY= 402283594 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.40378572e+00 -4.69875509e-01 -2.27647588e-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 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.108788949 0.001920658 0.006364788 -0.001108025 0.003442122 0.019071295 -0.079313929 -0.050693029 -0.150781807 -0.098978520 0.074313595 0.132845869 0.004209828 0.028601352 -0.005788254 -0.004847230 -0.042848168 0.043529782 0.031842949 0.038072742 -0.013115363 -0.007583341 -0.005769362 -0.004380115 -0.001043088 0.001132325 -0.000445655 -0.000503377 -0.002678135 -0.008689023 -0.011547261 -0.002525550 0.003128258 0.032580454 -0.055479459 0.019262582 -0.001055010 0.001523959 -0.001077117 0.003825355 -0.003974500 -0.001269816 0.005686026 -0.000085002 -0.009377340 -0.020025934 -0.004816439 -0.001984693 -0.001853644 0.014337916 0.015505408 -0.009769984 0.002766215 -0.016932858 0.008304990 -0.001939160 -0.008780474 -0.015682893 0.051699975 -0.015297098 0.000239302 0.003461748 0.007014206 0.002024153 -0.007295697 -0.000860453 0.005075725 -0.001551608 -0.006637912 0.004312901 -0.011487688 0.001443686 0.007633201 0.006244264 0.003296392 -0.002982644 -0.010908079 -0.002667525 0.009077614 0.004460903 0.003112891 -0.000943022 -0.009423599 -0.002369386 0.009923944 -0.005977795 0.000858363 0.009232421 -0.003570591 -0.002274926 -0.001267636 -0.009226739 0.004446307 -0.001345960 0.000789828 -0.004585473 0.002864275 -0.001197420 0.001243771 0.003408019 0.005128697 0.000263830 -0.001754624 0.004024800 0.003854457 0.003672906 0.001887693 -0.004860166 -0.000194312 -0.003470219 -0.004132400 -0.000116580 0.001739139 0.000942305 0.003164222 0.003303854 -0.001466764 0.002695232 -0.002280906 0.002056263 -0.002744725 0.000183546 -0.003029269 0.001550732 0.000746732 0.002861294 -0.000593746 -0.003437258 -0.002852453 0.001836128 -0.002983787 0.001281248 -0.001680745 0.002652441 -0.000165543 -0.001764130 0.000613870 -0.000452149 -0.001135773 -0.004091252 0.001303493 0.004190764 0.002067730 0.001017370 -0.000224812 -0.004943413 -0.000822584 0.003920854 -0.002461254 0.000392757 0.150781807 0.025190621 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2000.83825296090 -2000.83827222734 -0.000019266433 -2000.83827160680 0.000000620539 -2000.83827222994 -0.000000623138 -2000.83827237364 -0.000000143705 -2000.83827239030 -0.000000016656 -2000.83827239165 -0.000000001353 -2000.83827239172 -0.000000000066 -2000.83827239177 -0.000000000055 -2000.83827239190 -0.000000000126 -2000.83827239 10 1.992728244146e+03 -1.097687790253e+04 3.845244663943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386138 IEndB= 386138 NGot= 402653184 MDV= 402405139 LenX= 402405139 LenY= 402283594 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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V V V V V V V V V V V V V V V V V V -88.264970 -88.095714 -18.817961 -18.774067 -18.763953 -18.761872 -14.037406 -10.044234 -9.954752 -9.950033 -9.948738 -9.947023 -9.942668 -9.930308 -9.928768 -9.926905 -9.923343 -9.922436 -9.921721 -9.920777 -9.920547 -9.920334 -9.920057 -9.919948 -9.919707 -9.908363 -9.905221 -9.899284 -9.895731 -7.857743 -7.696319 -5.878265 -5.876029 -5.873460 -5.719611 -5.714334 -5.705716 -1.023816 -0.954423 -0.943793 -0.868695 -0.854832 -0.796954 -0.794861 -0.783790 -0.735417 -0.716484 -0.707958 -0.697735 -0.692733 -0.687645 -0.672764 -0.642722 -0.626613 -0.625719 -0.606921 -0.563636 -0.557827 -0.556031 -0.552116 -0.540495 -0.523116 -0.513539 -0.485478 -0.470090 -0.463932 -0.457980 -0.454892 -0.434230 -0.426001 -0.421988 -0.418711 -0.416141 -0.413942 -0.402456 -0.402074 -0.398221 -0.388830 -0.387540 -0.386290 -0.382525 -0.380668 -0.377945 -0.372787 -0.357779 -0.352391 -0.350946 -0.344854 -0.341291 -0.338229 -0.334483 -0.330653 -0.325393 -0.319148 -0.316673 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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 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 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 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 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 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74112 1.22724 0.97940 1.00366 1.15094 0.63529 1.79659 1.79767 1.79539 0.20973 0.20986 0.20907 0.68671 0.69749 0.68229 0.44287 0.52051 0.37757 0.74109 1.22727 0.97910 1.00592 1.08553 0.88494 1.79558 1.80415 1.79435 0.21091 0.20981 0.21151 0.66855 0.77486 0.64750 0.44640 0.71942 0.49419 1.13287 0.85890 0.98093 1.01674 1.20573 1.12438 0.92495 0.49718 0.44609 0.34246 1.13287 0.85891 0.97886 1.02111 0.91968 1.12599 1.20503 0.34469 0.44621 0.50099 1.13238 0.85936 0.95624 0.88668 1.26280 1.06487 1.11395 0.51603 0.29283 0.33296 1.13252 0.85917 0.97543 0.85565 1.02430 1.20966 1.14631 0.37514 0.37713 0.28075 1.15983 0.83024 0.85751 0.91304 0.91072 0.87609 1.08052 0.21930 0.18671 0.28386 1.17433 0.81388 0.75319 0.40881 0.85430 0.86454 0.86297 -0.05907 0.16321 -0.03123 1.17445 0.81385 0.76182 0.37451 0.89429 0.76616 0.89963 -0.09160 0.15124 -0.20548 1.17449 0.81372 0.74508 0.69345 0.90828 0.78831 0.85205 0.11690 0.23410 0.03366 1.17422 0.81414 0.73011 0.68958 0.94598 0.85283 0.87768 0.17878 0.10206 0.10447 1.17449 0.81389 0.75705 0.57887 0.84191 0.85654 0.86233 0.22169 -0.06068 -0.04705 1.17435 0.81397 0.74791 0.57732 0.89817 0.80864 0.92116 0.16384 0.25012 0.22543 1.17445 0.81395 0.76167 0.39654 0.89645 0.76735 0.89717 -0.15127 0.11876 -0.13861 1.17432 0.81395 0.74711 0.55781 0.92279 0.82140 0.89100 0.22128 0.20123 -0.02195 1.17417 0.81427 0.72184 0.75125 0.87891 0.91953 0.94028 0.15896 0.20526 0.24459 1.17440 0.81399 0.76001 0.55770 0.74486 0.97790 0.88762 0.18848 0.18162 -0.04766 1.17439 0.81407 0.75638 0.54642 0.75854 0.89124 0.96291 0.20983 -0.03454 0.18683 1.17419 0.81431 0.72354 0.73387 0.90926 0.92865 0.89720 0.20789 0.23572 0.19046 1.17472 0.81385 0.81477 0.22674 0.70174 0.78146 0.92553 0.17189 0.05215 0.11417 1.17443 0.81415 0.75869 0.52330 0.76069 0.90553 0.93459 0.23191 -0.03824 0.15298 1.17442 0.81416 0.75730 0.52207 0.76412 0.93255 0.90538 0.23032 0.14724 -0.04050 1.17445 0.81397 0.74329 0.60264 0.85711 0.88609 0.82099 0.03065 0.08431 0.21592 1.17444 0.81417 0.75950 0.52428 0.75233 0.92325 0.92039 0.23190 0.05988 0.05710 1.17443 0.81407 0.75718 0.52589 0.90058 0.91509 0.78558 -0.07355 0.21674 0.23224 1.17443 0.81403 0.75725 0.52087 0.94133 0.87935 0.78014 0.12439 0.02543 0.19797 1.17443 0.81416 0.75715 0.51768 0.92840 0.88846 0.78394 0.11656 0.02351 0.20882 1.17443 0.81416 0.75693 0.51995 0.90609 0.90890 0.78612 -0.04665 0.17339 0.22650 1.17443 0.81418 0.75681 0.53414 0.93068 0.89034 0.77782 0.09837 0.05641 0.19634 0.48585 0.21028 0.50757 0.23158 0.51594 0.24561 0.51234 0.22287 0.50814 0.22792 0.50813 0.26711 0.51009 0.25303 0.50102 0.17685 0.50614 0.19958 0.50578 0.25493 0.50974 0.25889 0.50966 0.26162 0.51411 0.24568 0.51445 0.24791 0.51490 0.25166 0.51339 0.22696 0.51275 0.22216 0.47203 0.14615 0.51513 0.25261 0.51509 0.25221 0.51528 0.25300 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 S O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.836595 0.298933 -0.530225 -0.534347 -0.418101 -0.236062 -0.317830 0.195063 0.461131 -0.360036 -0.469826 0.000962 -0.580913 0.463550 -0.328933 -0.809051 -0.238922 -0.266076 -0.815089 0.222969 -0.218034 -0.207070 -0.229419 -0.217242 -0.248245 -0.215196 -0.213126 -0.219810 -0.229521 0.303873 0.260854 0.238452 0.264789 0.263944 0.224758 0.236880 0.322122 0.294281 0.239291 0.231373 0.228721 0.240218 0.237639 0.233433 0.259650 0.265087 0.381818 0.232259 0.232701 0.231728 0.00000 2.15005374e+00 1.71911238e-02 -8.54986670e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4649 0.0437 -0.2173 5.4694 -186.8754 -158.4994 -167.6373 -7.1675 -6.8290 -4.9061 -15.8714 12.5046 3.3668 -7.1675 -6.8290 -4.9061 233.8020 -34.6625 34.4047 -5.6743 -4.3110 7.7428 8.5650 39.5425 56.7370 14.1080 -7267.5447 -4068.4513 -4074.8607 431.8293 732.1551 527.7084 846.5261 523.3659 561.8710 -1872.9690 -2017.9749 -1243.3032 287.0104 108.5741 173.5726 0 -2000.8382724 4.177E-9 1.043E-5 -11.7999891,9.2968764,2.5031127,-5.3288746,-5.0771613,-3.6475715 C01 [X(C22H21N1O4S2)] 2.1500537 0.0171911 -0.0854987 @ 0.000037814 -0.000005466 -0.000046449 -0.000028622 -0.000021359 0.000006573 -0.000014066 -0.000000852 0.000045976 -0.000019342 0.000012801 -0.000004096 -0.000003025 -0.000001071 -0.000003661 0.000000983 -0.000008088 0.000001129 0.000007179 0.000004214 0.000008797 -0.000040330 -0.000000409 0.000001207 -0.000001108 -0.000010498 0.000006727 0.000016324 -0.000000618 -0.000013989 0.000002725 -0.000034390 -0.000006726 0.000009241 0.000009224 0.000006481 0.000006171 0.000003489 -0.000006087 -0.000002694 0.000002564 -0.000008187 -0.000004089 -0.000002368 0.000013818 -0.000010905 0.000015385 0.000003250 0.000007931 0.000005914 -0.000001699 -0.000007635 -0.000005427 -0.000005460 0.000000698 -0.000001621 0.000002303 0.000019244 0.000012151 0.000007181 0.000006573 -0.000000159 0.000002046 0.000000295 0.000003596 0.000001271 0.000019975 0.000021698 0.000012616 0.000000588 0.000002566 0.000007433 0.000006489 -0.000013833 -0.000008618 -0.000015474 -0.000007442 0.000002166 -0.000001517 0.000008776 -0.000003055 0.000005554 -0.000006838 -0.000003061 -0.000008031 -0.000009543 -0.000001492 -0.000000544 0.000015139 -0.000000066 -0.000002335 0.000004073 -0.000002184 -0.000002486 -0.000000429 0.000000146 -0.000001144 -0.000002564 -0.000005357 0.000012834 0.000004436 0.000000839 0.000000614 0.000007739 -0.000004173 0.000003995 0.000005388 -0.000001044 0.000006938 0.000004001 0.000001972 -0.000000684 0.000004216 0.000004632 -0.000003583 -0.000001711 -0.000003252 -0.000000067 -0.000002705 -0.000000269 -0.000003641 -0.000004663 -0.000003140 0.000001735 0.000002856 0.000002757 -0.000002248 0.000001745 0.000001232 -0.000000383 0.000002208 0.000002090 0.000001461 -0.000001483 0.000001403 -0.000003241 -0.000000536 -0.000001108 0.000003985 0.000000337 -0.000002477 0.000000533 -0.000003507 -0.000004591 -0.000002654 -0.000003236 -0.000000313 -0.000000033 -0.000003701 -0.000003494 406.3696999999997 AuxInfo=1/0/N:19,16,29,27,28,25,26,13,15,11,14,9,23,10,20,8,7,5,6,2;24,21,22,17,18,12,3,4,1/E:(4,5)(6,7);(2,3)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:50S3SO1O1OO1N2C3C3C3CC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s7;s8;s2s8;s7;s1;s9;s13;s10s14;s9;s12;s12;s14;s5s6s11;s17;s18;s2;s21s22;s23;s23;s25;s26;s27s28;s11;s11;s13;s15;s16;s16;s16;s17;s18;s19;s19;s19;s21;s22;s24;s25;s26;s5;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000291556 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H21NO4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 406.3696999999997 0 1 AuxInfo=1/0/N:19,16,29,27,28,25,26,13,15,11,14,9,23,10,20,8,7,5,6,2;24,21,22,17,18,12,3,4,1/E:(4,5)(6,7);(2,3)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:50S3SO1O1OO1N2C3C3C3CC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s7;s8;s2s8;s7;s1;s9;s13;s10s14;s9;s12;s12;s14;s5s6s11;s17;s18;s2;s21s22;s23;s23;s25;s26;s27s28;s11;s11;s13;s15;s16;s16;s16;s17;s18;s19;s19;s19;s21;s22;s24;s25;s26;s5;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11256.inp" -scrdir="/scratch/" chk=000291556-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 000291556 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000233 0.000059 0.079898 0.024471 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.207636e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3138.0667183930 348 804 348 112 112 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 0 406.3696999999997 AuxInfo=1/0/N:19,16,29,27,28,25,26,13,15,11,14,9,23,10,20,8,7,5,6,2;24,21,22,17,18,12,3,4,1/E:(4,5)(6,7);(2,3)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:50S3SO1O1OO1N2C3C3C3CC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s7;s8;s2s8;s7;s1;s9;s13;s10s14;s9;s12;s12;s14;s5s6s11;s17;s18;s2;s21s22;s23;s23;s25;s26;s27s28;s11;s11;s13;s15;s16;s16;s16;s17;s18;s19;s19;s19;s21;s22;s24;s25;s26;s5;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.041272 0.000000 1.636738 4.597702 0.000000 1.648659 5.383741 2.833538 0.000000 5.052553 5.444668 6.391243 4.678087 0.000000 3.889689 4.204007 5.447419 3.801084 2.320777 0.000000 2.139985 2.876388 3.122606 2.990418 3.610502 2.930361 0.000000 2.925832 2.789253 3.188739 4.031826 4.553727 4.229170 1.420376 0.000000 3.617228 4.141007 3.423692 4.485139 5.168781 5.322843 2.545444 1.439613 0.000000 3.783927 1.841274 3.909794 5.137641 5.404894 4.800209 2.412469 1.435913 2.477349 0.000000 2.878957 4.123734 4.040497 2.891426 2.396425 2.490892 1.473859 2.504463 3.127360 3.668022 0.000000 1.887451 3.844318 2.839514 2.889103 5.878346 4.033803 3.222033 4.074527 5.112836 4.380255 4.129933 0.000000 4.824565 4.651082 4.315459 5.827725 6.343070 6.561393 3.793364 2.451060 1.411016 2.811595 4.471019 6.168276 0.000000 5.412489 4.173894 4.912228 6.653865 6.955879 6.935647 4.273171 2.858017 2.477424 2.448996 5.205527 6.403074 1.417652 0.000000 4.960871 2.862905 4.719202 6.344557 6.538655 6.157614 3.720796 2.472016 2.855474 1.407078 4.868052 5.596410 2.439705 1.415712 0.000000 3.693106 5.373173 3.530399 4.028070 5.083700 5.544276 3.085909 2.591927 1.518822 3.888613 3.087613 5.488064 2.525548 3.849671 4.371878 0.000000 2.846457 3.949594 4.131206 3.399574 5.435857 3.278679 3.571404 4.672071 5.876281 4.904112 4.222362 1.403992 6.996949 7.173459 6.224396 6.268698 0.000000 2.810698 4.404494 3.018404 3.933498 7.246688 5.406121 4.305102 4.839373 5.765030 4.916337 5.377447 1.404580 6.616803 6.712970 5.915362 6.227838 2.485803 0.000000 6.864114 5.404508 6.201295 8.118863 8.329000 8.404844 5.788386 4.374152 3.861764 3.838928 6.683761 7.800598 2.551115 1.516698 2.544971 5.072323 8.603133 7.974082 0.000000 3.789976 4.363813 5.215834 3.615867 1.401146 1.247468 2.467632 3.650423 4.514408 4.475303 1.524066 4.486600 5.775407 6.316262 5.751876 4.590213 4.077520 5.853382 7.774768 0.000000 4.152121 4.599511 5.236642 4.718792 6.580766 4.300067 4.875334 5.872070 7.133160 5.860626 5.580756 2.402653 8.158746 8.172819 7.098627 7.627188 1.414695 2.843026 9.531171 5.274875 0.000000 4.130477 4.996699 4.424928 5.113279 8.126269 6.064867 5.432808 6.008004 7.045667 5.875250 6.491009 2.407865 7.842072 7.780340 6.836944 7.595859 2.851954 1.413938 8.978003 6.729444 2.457128 0.000000 5.595263 1.851479 5.795415 7.073535 7.175186 5.971803 4.632714 4.195749 5.313544 2.851471 5.920314 5.179690 5.379897 4.444010 3.044653 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3.414837 3.110041 2.191021 4.419739 2.961262 6.126132 3.118657 4.415421 4.933428 1.107435 6.719455 7.021126 5.586751 4.329562 8.107723 8.358217 7.249769 8.832395 8.044342 7.870550 9.291791 9.136559 9.783341 3.021445 2.241263 3.209971 6.013302 1.786129 0.000000 4.444921 6.209861 3.917575 4.775884 6.134111 6.634123 4.110860 3.455644 2.159899 4.599806 4.181299 6.246212 2.625531 4.023956 4.822867 1.102734 7.156023 6.822147 5.009364 5.685208 8.490120 8.215559 7.395593 8.954260 8.345989 7.713285 9.459443 8.901154 9.708919 4.096334 3.755714 2.370015 5.890156 1.775419 1.779073 0.000000 2.979528 3.995239 4.500215 3.206383 4.438884 2.235078 3.225029 4.506883 5.713292 4.890668 3.553390 2.185587 6.923356 7.189553 6.279899 6.018390 1.094974 3.471814 8.664109 3.131436 2.195308 3.946223 5.603067 3.457321 6.517755 6.178285 7.774873 7.494706 8.205005 3.625586 4.630925 7.848353 6.812217 5.371817 6.296923 6.993426 0.000000 2.896661 4.775138 2.485336 4.110193 7.734806 6.108587 4.525864 4.806594 5.506259 4.923928 5.651184 2.173478 6.234612 6.372061 5.747705 5.928867 3.463464 1.094615 7.548136 6.373071 3.937088 2.202611 5.571231 3.457961 6.964139 5.128823 7.827562 6.254976 7.524284 5.507291 6.484967 6.970039 6.195168 5.264125 6.835019 6.365882 4.355305 0.000000 7.561245 5.830795 7.056646 8.733277 8.367709 8.665101 6.237572 4.858013 4.348947 4.332054 6.984598 8.527770 3.078401 2.172538 3.076632 5.514530 9.214810 8.817218 1.107808 7.976208 10.158955 9.807769 5.669185 10.433646 5.874952 6.005159 6.385520 6.496180 6.677758 7.736796 6.480072 3.189127 3.186627 6.439017 5.832533 5.497303 9.170657 8.470481 0.000000 7.241556 5.413219 6.530172 8.625881 8.994759 8.839987 6.275257 4.901254 4.625160 4.093808 7.323715 7.945838 3.425787 2.179690 2.706129 5.926231 8.749328 7.968507 1.103759 8.340819 9.543296 8.845683 4.899822 9.590265 5.299635 4.844417 5.618555 5.182815 5.562282 8.014332 7.067735 3.738143 2.495379 6.653923 6.520054 5.900614 8.913669 7.538598 1.780614 0.000000 7.174244 6.259247 6.320366 8.355650 8.897204 9.054884 6.309681 4.895469 4.108979 4.595233 7.139560 8.250698 2.714517 2.178626 3.418546 5.079065 9.168833 8.361928 1.103977 8.357475 10.146841 9.436150 6.199987 10.270211 6.745354 6.213711 7.258937 6.759598 7.264146 7.680219 6.723644 2.493834 3.739297 5.923448 5.641836 4.776637 9.259027 7.814776 1.780546 1.789328 0.000000 5.016877 5.104563 6.228806 5.409048 6.639767 4.321465 5.484531 6.558215 7.871127 6.519053 6.026911 3.399423 8.921121 8.909218 7.779714 8.364007 2.170865 3.937896 10.272257 5.446657 1.094935 3.449024 6.137974 2.182429 6.922806 6.477258 7.908866 7.527424 8.182910 6.143038 7.076778 9.913376 8.021609 7.722342 8.740025 9.286383 2.521736 5.031911 10.824692 10.288463 10.948565 0.000000 4.984440 5.736452 4.989783 6.007350 9.186264 7.148984 6.348178 6.777349 7.733811 6.549402 7.470860 3.405692 8.407756 8.270067 7.360790 8.314603 3.947115 2.173929 9.355233 7.786416 3.449792 1.095166 6.104283 2.183066 7.337918 5.479073 7.951131 6.284484 7.489288 7.425683 8.419668 9.244652 7.505449 7.664282 9.149763 8.838937 5.041350 2.539131 10.242636 9.125806 9.764341 4.354403 0.000000 5.752469 5.869021 6.408240 6.487931 8.733354 6.452131 6.702566 7.463438 8.683495 7.202554 7.602029 3.865537 9.529793 9.358691 8.232536 9.288098 3.446382 3.441720 10.563669 7.412937 2.177795 2.177053 6.366697 1.095541 7.315506 6.150714 7.990905 6.948732 7.828648 7.656262 8.640072 10.490275 8.318263 8.628705 9.912379 10.034846 4.361097 4.365801 11.287130 10.374366 11.158830 2.510812 2.511014 0.000000 6.962127 2.943278 7.449216 8.214413 6.984657 6.144651 5.472353 5.126868 6.213983 3.906024 6.411214 6.671599 6.251992 5.303277 4.023547 7.600256 6.503773 7.112792 5.968380 6.317569 6.802009 7.385399 2.174795 7.238665 1.094836 3.443377 2.186914 3.925664 3.447906 7.428370 6.595339 7.263315 3.458411 7.912514 7.847750 8.371274 6.431559 7.502764 5.981673 5.727578 7.045324 6.982239 7.974290 7.730035 0.000000 5.148775 2.954411 4.870872 6.774905 8.224139 6.804341 5.011193 4.539896 5.462206 3.445694 6.473364 4.575488 5.500971 4.693948 3.566139 6.735359 5.197493 4.166566 5.451585 7.025576 5.412962 4.451722 2.175600 5.075925 3.443007 1.095052 3.926503 2.186164 3.448884 7.030273 6.982557 6.442851 3.235625 6.718386 7.532936 7.223365 5.803674 4.125937 6.214007 4.972689 6.128607 6.172208 4.626119 5.649792 4.340593 0.000000 5.724570 5.902065 7.159052 5.294849 0.995998 2.401957 4.372891 5.386651 6.106748 6.112021 3.269766 6.312734 7.264898 7.793374 7.272780 6.069673 5.662167 7.700267 9.156533 1.971001 6.666439 8.449256 7.588498 7.997991 7.914049 8.734922 9.302517 10.007630 10.261778 3.707996 3.405999 7.963444 7.954768 5.907256 5.516678 7.125043 4.600569 8.293396 9.164475 9.775650 9.777361 6.561236 9.530262 8.816150 7.231387 8.741921 0.000000 8.983407 5.004620 9.201425 10.386876 9.500518 8.570754 7.741160 7.216824 8.160923 5.834585 8.815537 8.496531 7.892679 6.667757 5.509023 9.640868 8.429295 8.603296 6.856080 8.805086 8.461165 8.638228 3.437786 8.569207 2.177109 3.927097 1.095574 3.444131 2.181429 9.794393 8.991573 8.809839 4.562032 10.002402 10.003221 10.265965 8.561859 8.892646 6.851357 6.248867 7.905137 8.645413 8.962859 8.840955 2.516085 5.022035 9.732695 0.000000 7.659955 5.011001 7.263884 9.287431 10.446964 9.059853 7.418593 6.804248 7.592198 5.528617 8.858135 6.973178 7.296450 6.177098 5.170671 8.963333 7.472944 6.385728 6.390652 9.327561 7.399696 6.319839 3.437464 6.849444 3.926461 2.175550 3.443590 1.095602 2.182330 9.492880 9.274891 8.129233 4.381061 9.077242 9.748077 9.339510 8.106186 6.304698 7.036396 5.542445 7.077979 8.017018 6.179087 7.105534 5.021247 2.515602 10.905534 4.351407 0.000000 9.263967 5.769916 9.126808 10.830698 10.976494 9.781563 8.513924 7.879530 8.723185 6.457129 9.819285 8.618859 8.326564 7.031138 5.966821 10.208467 8.825057 8.314980 7.039769 10.055846 8.712325 8.207330 3.921199 8.411457 3.444907 3.444652 2.179864 2.181156 1.095744 10.649921 10.105650 9.177434 4.940554 10.484735 10.805792 10.673626 9.248683 8.415572 7.331316 6.160200 7.915254 9.087802 8.226004 8.579259 4.354576 4.355121 11.318359 2.513753 2.514385 0.000000 C22H21NO4S2 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 0 406.3696999999997 AuxInfo=1/0/N:19,16,29,27,28,25,26,13,15,11,14,9,23,10,20,8,7,5,6,2;24,21,22,17,18,12,3,4,1/E:(4,5)(6,7);(2,3)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:50S3SO1O1OO1N2C3C3C3CC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s7;s8;s2s8;s7;s1;s9;s13;s10s14;s9;s12;s12;s14;s5s6s11;s17;s18;s2;s21s22;s23;s23;s25;s26;s27s28;s11;s11;s13;s15;s16;s16;s16;s17;s18;s19;s19;s19;s21;s22;s24;s25;s26;s5;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1653384 0.1264513 0.0978553 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= 126923 LenC2= 21063 LenP2D= 62053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 4.49D-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= 329 329 329 330 330 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1999.96543542193 -2000.18167170360 -0.216236281676 -1999.48804641267 0.693625290938 -1999.51761787203 -0.029571459367 -2000.61613116433 -1.098513292296 -1999.80883279537 0.807298368964 -2000.73124443124 -0.922411635876 -2000.81537008870 -0.084125657463 -2000.83518439593 -0.019814307224 -2000.83741782694 -0.002233431008 -2000.83795870276 -0.000540875821 -2000.83805843013 -0.000099727369 -2000.83807841543 -0.000019985308 -2000.83807959944 -0.000001184010 -2000.83809867361 -0.000019074164 -2000.83811281547 -0.000014141864 -2000.83808239234 0.000030423133 -2000.83811419776 -0.000031805421 -2000.83811595911 -0.000001761349 -2000.83811596541 -0.000000006301 -2000.83811596600 -0.000000000588 -2000.83811596625 -0.000000000255 -2000.83811596632 -0.000000000073 -2000.83811596639 -0.000000000065 -2000.83811597 24 1.992729201164e+03 -1.097687975841e+04 3.845245722886e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 386710 IEndB= 386710 NGot= 402653184 MDV= 402404567 LenX= 402404567 LenY= 402283022 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= 402652332 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= 720000000 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= 2.64D-14 1.00D-09 XBig12= 1.25D+03 2.14D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.64D-14 1.00D-09 XBig12= 6.92D+02 4.47D+00. 150 vectors produced by pass 2 Test12= 2.64D-14 1.00D-09 XBig12= 2.88D+00 2.41D-01. 150 vectors produced by pass 3 Test12= 2.64D-14 1.00D-09 XBig12= 2.32D-03 3.45D-03. 122 vectors produced by pass 4 Test12= 2.64D-14 1.00D-09 XBig12= 3.45D-07 3.09D-05. 17 vectors produced by pass 5 Test12= 2.64D-14 1.00D-09 XBig12= 2.85D-11 3.64D-07. 3 vectors produced by pass 6 Test12= 2.64D-14 1.00D-09 XBig12= 6.03D-15 9.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-14 Solved reduced A of dimension 742 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 325.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.800 -1.373 356.168 4.051 6.298 257.838 772.062 29.023 675.400 4.439 6.771 606.582 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14458S 2018-04-11T04:52:53.000+02:00 -88.26496 -88.09572 -18.81795 -18.77403 -18.76392 -18.76185 -14.03740 -10.04421 -9.95475 -9.95001 -9.94874 -9.94702 -9.94268 -9.93027 -9.92875 -9.92691 -9.92335 -9.92244 -9.92172 -9.92078 -9.92055 -9.92034 -9.92006 -9.91995 -9.91971 -9.90834 -9.90519 -9.89927 -9.89572 -7.85773 -7.69632 -5.87826 -5.87602 -5.87345 -5.71962 -5.71434 -5.70572 -1.02380 -0.95441 -0.94378 -0.86868 -0.85482 -0.79695 -0.79486 -0.78378 -0.73541 -0.71647 -0.70796 -0.69773 -0.69274 -0.68765 -0.67276 -0.64272 -0.62661 -0.62571 -0.60691 -0.56364 -0.55783 -0.55602 -0.55211 -0.54049 -0.52311 -0.51353 -0.48547 -0.47009 -0.46393 -0.45797 -0.45488 -0.43422 -0.42600 -0.42199 -0.41871 -0.41614 -0.41395 -0.40245 -0.40207 -0.39821 -0.38883 -0.38753 -0.38630 -0.38251 -0.38066 -0.37794 -0.37278 -0.35777 -0.35239 -0.35094 -0.34485 -0.34129 -0.33823 -0.33448 -0.33065 -0.32538 -0.31915 -0.31667 -0.31521 -0.30651 -0.28979 -0.28253 -0.26716 -0.25481 -0.24977 -0.24364 -0.24345 -0.24099 -0.23941 -0.23756 -0.23572 -0.23075 -0.21893 -0.20584 -0.18775 -0.12385 -0.06948 -0.05850 -0.05820 -0.05170 -0.05128 -0.04035 -0.03522 -0.01904 0.00233 0.01943 0.02057 0.03066 0.03511 0.08114 0.08357 0.08722 0.08998 0.09835 0.10064 0.10795 0.11066 0.11351 0.12240 0.12332 0.12838 0.13032 0.13471 0.13567 0.13685 0.14262 0.14594 0.15163 0.15415 0.15748 0.16093 0.16638 0.16956 0.17739 0.18937 0.19445 0.19897 0.20175 0.20455 0.21155 0.21408 0.22939 0.23499 0.23946 0.24320 0.24467 0.24583 0.25511 0.25712 0.26493 0.26839 0.27104 0.27621 0.28020 0.28389 0.28811 0.29701 0.30290 0.30303 0.31087 0.31696 0.32145 0.32504 0.32841 0.33881 0.34099 0.34483 0.34665 0.34947 0.35447 0.35647 0.36146 0.36421 0.36979 0.37340 0.37410 0.37862 0.38231 0.38799 0.39382 0.39408 0.39755 0.39898 0.40300 0.40911 0.41199 0.41528 0.41911 0.43009 0.43196 0.43977 0.44031 0.44419 0.45015 0.45533 0.45977 0.46187 0.46878 0.47864 0.48423 0.49327 0.50091 0.50499 0.52110 0.53558 0.54607 0.55386 0.55945 0.56403 0.57342 0.58452 0.58861 0.59564 0.60336 0.60569 0.61003 0.61504 0.61805 0.62895 0.63273 0.64024 0.64680 0.65739 0.66402 0.67301 0.67619 0.69483 0.70252 0.71111 0.72150 0.73389 0.73751 0.74855 0.75251 0.76334 0.77877 0.78443 0.79753 0.80965 0.81988 0.82283 0.83503 0.84457 0.86538 0.87979 0.89230 0.89785 0.90203 0.90736 0.90987 0.92158 0.93186 0.93935 0.95034 0.96312 0.97283 0.97881 0.99748 0.99868 1.00814 1.01804 1.02557 1.04196 1.05468 1.07222 1.08102 1.09319 1.09686 1.11097 1.11716 1.12823 1.13691 1.14117 1.15713 1.17950 1.20017 1.20483 1.22946 1.23750 1.26072 1.27762 1.29076 1.31342 1.32129 1.34584 1.39128 1.42355 1.45099 1.47033 1.48615 1.50557 1.59506 1.63521 1.71909 5.11979 5.17039 5.17904 5.18668 5.21241 5.30372 7.43428 7.54827 22.27021 22.28881 22.31031 22.39631 22.51647 22.52126 22.53907 22.54435 22.55664 22.60412 22.61528 22.62312 22.62811 22.63116 22.64600 22.64987 22.66619 22.69899 22.71554 22.76130 22.76589 22.80768 31.56263 41.42057 41.44387 41.45544 41.52992 191.67676 191.81719 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 S O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.837047 0.299360 -0.530285 -0.534448 -0.418112 -0.236174 -0.317890 0.194887 0.461399 -0.360391 -0.469905 0.000623 -0.580938 0.463558 -0.328779 -0.809218 -0.238472 -0.266128 -0.815121 0.223172 -0.218047 -0.207135 -0.229706 -0.217240 -0.248234 -0.215035 -0.213143 -0.219798 -0.229515 0.303856 0.260887 0.238424 0.264749 0.263937 0.224736 0.236897 0.321935 0.294303 0.239279 0.231368 0.228719 0.240222 0.237653 0.233427 0.259665 0.265098 0.381799 0.232287 0.232712 0.231714 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 S S O O O O N C C C C C C C C C C C C C C C C C C C C C C 0.837047 0.299360 -0.530285 -0.534448 -0.036313 -0.236174 -0.317890 0.194887 0.461399 -0.360391 0.094837 0.000623 -0.342514 0.463558 -0.064030 -0.083648 0.083463 0.028175 -0.115753 0.223172 0.022175 0.030519 -0.229706 0.016187 0.011431 0.050062 0.019144 0.012914 0.002199 0.00000 -2.02331260e+00 -8.35044272e-02 7.28686529e-01 3.63799950e+02 -1.37307649e+00 3.56168471e+02 4.05121765e+00 6.29760277e+00 2.57838496e+02 -46.4324 -6.7157 -6.0628 -2.1806 -0.0016 0.0011 0.0014 11.7939 14.2487 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 -46.3568 11.3323 14.1083 22.2282 28.2409 31.5214 37.5740 46.3906 54.2273 62.5934 70.3963 79.2788 91.5832 128.6439 147.1959 152.0483 158.7953 178.9843 192.2743 197.1091 207.6585 217.1741 228.7455 242.4850 266.8080 270.7695 285.7208 319.9355 334.5852 367.2180 378.2596 391.8090 401.4856 402.4968 411.9736 437.9491 453.7588 469.6930 493.2129 498.8742 514.0805 521.7995 528.8105 580.3810 594.5220 601.4682 607.8789 610.5781 651.9018 655.7058 677.1238 686.0256 697.8193 754.5631 758.5804 759.9864 765.2696 787.8990 815.4079 850.9593 852.4463 865.3618 869.4742 894.4217 902.0758 927.6926 939.1887 951.5868 968.1289 973.9451 978.7853 985.2774 987.6203 990.0518 998.6795 1002.8756 1003.3885 1007.2569 1014.9388 1021.7303 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