Gaussian 09 GINC-KIMIK2071 CBGUSER 000288471 EM64L-G09RevD.01 14-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 340.30989999999974 0 1 AuxInfo=1/0/N:26,9,21,22,15,16,17,18,10,11,13,14,23,24,19,20,25,6,7,8,12,4,5,2,3,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,25.1,26.3/rA:50S3OO1CCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s1s4;s2s4;s4;s5;s6;s7;s7;s1;s8;s8;s10;s11;s13;s14;s12;s12;s15s16;s17s18;s19;s20;s23s24;s25;s4;s5;s6;s9;s9;s9;s10;s11;s13;s14;s2;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14602.inp" -scrdir="/scratch/" chk=000288471.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 000288471 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 4 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 26 26 26 3 5 12 6 37 5 6 7 27 8 28 9 29 10 11 13 14 30 31 32 15 33 16 34 19 20 17 35 18 36 21 38 21 39 22 40 22 41 23 42 24 43 44 45 25 46 25 47 26 48 49 50 1.4974 1.8553 1.7806 1.439 0.9765 1.5371 1.5554 1.5114 1.1319 1.4953 1.126 1.5228 1.1148 1.4031 1.4049 1.4039 1.407 1.0973 1.0957 1.0981 1.3979 1.089 1.3962 1.096 1.3946 1.3946 1.3982 1.0914 1.3958 1.0911 1.3978 1.0884 1.3989 1.0889 1.3974 1.0891 1.3991 1.089 1.3967 1.0962 1.3968 1.0921 1.0875 1.0878 1.405 1.0879 1.4061 1.0877 1.4936 1.1008 1.0983 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 3 3 5 6 5 5 5 6 6 7 1 1 1 4 4 8 2 2 2 4 4 9 4 4 10 5 5 13 6 6 6 30 30 31 7 7 15 7 7 16 1 1 19 8 8 17 8 8 18 10 10 21 11 11 21 13 13 22 14 14 22 12 12 23 12 12 24 15 15 16 17 17 18 19 19 25 20 20 25 23 23 24 25 25 25 48 48 49 1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 5 12 12 37 6 7 27 7 27 27 4 8 28 8 28 28 4 9 29 9 29 29 10 11 11 13 14 14 30 31 32 31 32 32 15 33 33 16 34 34 19 20 20 17 35 35 18 36 36 21 38 38 21 39 39 22 40 40 22 41 41 23 42 42 24 43 43 16 44 44 18 45 45 25 46 46 25 47 47 24 26 26 48 49 50 49 50 50 105.4295 106.6739 98.4531 111.3649 109.2887 113.8256 106.5668 112.0624 106.9324 107.7764 108.4094 107.0781 109.0897 116.4112 106.2113 109.4907 108.7072 109.9291 101.5498 112.5194 111.4016 112.134 121.9438 118.7646 119.2902 122.144 118.6928 119.1583 110.7464 112.5517 111.4577 107.4635 107.6153 106.7544 120.2313 120.1672 119.5962 120.2899 119.6996 120.0042 119.4821 119.4304 120.9656 120.2023 120.5263 119.2557 120.3929 119.757 119.8477 120.2605 119.7473 119.9921 120.2124 119.7548 120.0328 120.3738 119.6333 119.9922 120.1822 119.8359 119.9818 119.6662 119.9313 120.4026 119.4835 120.9661 119.5495 119.7117 120.1669 120.1213 119.6855 120.1901 120.1237 120.0481 119.8143 120.1376 120.2024 119.7834 120.0142 119.634 120.2135 120.1483 110.6122 112.4535 112.3902 107.1074 107.0471 106.9154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 3 3 3 12 12 12 3 3 5 5 37 37 37 6 6 6 7 7 7 27 27 27 5 5 5 7 7 7 27 27 27 5 5 6 6 27 27 1 1 4 4 28 28 2 2 2 4 4 4 29 29 29 4 4 11 11 4 4 10 10 5 5 14 14 5 5 13 13 7 7 33 33 7 7 34 34 1 1 20 20 1 1 19 19 8 8 35 35 8 8 36 36 10 10 38 38 11 11 39 39 13 13 40 40 14 14 41 41 12 12 42 42 12 12 43 43 19 19 46 46 20 20 47 47 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 5 5 5 5 5 5 12 12 12 12 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 4 8 28 4 8 28 19 20 19 20 4 9 29 1 8 28 1 8 28 1 8 28 2 9 29 2 9 29 2 9 29 10 11 10 11 10 11 13 14 13 14 13 14 30 31 32 30 31 32 30 31 32 15 33 15 33 16 34 16 34 17 35 17 35 18 36 18 36 21 38 21 38 21 39 21 39 23 42 23 42 24 43 24 43 22 40 22 40 22 41 22 41 16 44 16 44 15 44 15 44 18 45 18 45 17 45 17 45 25 46 25 46 25 47 25 47 24 26 24 26 23 26 23 26 48 49 50 48 49 50 -35.3362 -161.6838 79.9126 -145.3312 88.3212 -30.0824 4.4009 -179.5731 113.3842 -70.5898 -70.1894 53.376 172.2674 164.6814 -74.5956 47.5694 -69.1919 51.5311 173.6961 49.465 170.188 -67.647 -53.0992 -175.1025 57.9862 179.7701 57.7667 -69.1446 61.8823 -60.121 172.9676 -83.5514 96.8817 41.1016 -138.4653 158.4856 -21.0812 45.6419 -133.5378 -75.788 105.0323 163.7845 -15.3951 51.7237 -68.593 171.4989 173.0324 52.7156 -67.1925 -60.4485 179.2347 59.3266 -178.8864 1.9507 0.6782 -178.4847 179.0126 -1.8968 -0.566 178.5247 -178.4332 3.0178 0.7428 -177.8062 178.6404 -1.92 -0.5643 178.8753 -0.2549 179.855 178.9127 -0.9773 0.0291 -179.9756 -179.0588 0.9365 176.1028 -3.8618 0.1394 -179.8252 -176.1264 4.2051 -0.1609 -179.8294 -0.3014 179.9902 178.266 -1.4424 -0.0591 179.8479 -179.4982 0.4088 -0.2869 179.8238 179.6029 -0.2864 0.3995 -179.7112 -179.5958 0.2936 -0.3278 179.9747 179.3795 -0.318 0.5072 -179.795 -179.3995 0.2982 -0.004 -179.9447 179.9605 0.0198 0.0473 -179.9569 179.7205 -0.2837 -0.107 -179.3572 179.8335 0.5833 0.0852 179.336 -179.9106 -0.6598 89.5187 -150.7787 -30.065 -89.7277 29.975 150.6887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 300 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= 21736 NPrTT= 109428 LenC2= 18878 LenP2D= 58008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.97D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00442 0.00496 0.00615 0.00661 0.00692 0.00846 0.00889 0.01174 0.01500 0.01543 0.01704 0.01742 0.02033 0.02048 0.02053 0.02070 0.02078 0.02083 0.02085 0.02102 0.02104 0.02110 0.02110 0.02114 0.02115 0.02117 0.02120 0.02120 0.02125 0.02129 0.02144 0.02153 0.02163 0.02173 0.02222 0.02915 0.03656 0.04398 0.04641 0.04860 0.05451 0.05599 0.05704 0.05905 0.07153 0.07284 0.07638 0.07861 0.08565 0.10132 0.14457 0.15511 0.15898 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16011 0.16012 0.16017 0.16025 0.16057 0.16125 0.16410 0.16824 0.17628 0.19143 0.19996 0.21375 0.21995 0.21999 0.22009 0.22037 0.22068 0.22969 0.23435 0.23492 0.23927 0.24439 0.24980 0.25056 0.25500 0.25928 0.26020 0.27401 0.28171 0.30293 0.30421 0.30859 0.31321 0.32066 0.32488 0.33013 0.33477 0.33614 0.33856 0.33899 0.33981 0.34004 0.34115 0.34205 0.34423 0.34605 0.34689 0.34743 0.34911 0.34933 0.34941 0.34977 0.35021 0.35069 0.35075 0.35106 0.35329 0.37657 0.40341 0.41469 0.41636 0.41684 0.41734 0.41832 0.42093 0.45093 0.45187 0.45232 0.45438 0.45675 0.45925 0.45943 0.46086 0.46181 0.46431 0.47054 0.50679 0.55363 RFO step: Lambda=-1.37260127D-06. 1 2 3 0.00214614 0.00000189 0.00000000 0.00000098 0.00000067 0.00000067 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 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 3.18056 3.89556 3.57625 2.79875 1.87648 2.92069 2.96285 2.88359 2.11460 2.83527 2.08506 2.90615 2.08712 2.68394 2.68362 2.69005 2.68891 2.08601 2.09358 2.08412 2.66895 2.07171 2.67173 2.07354 2.65450 2.66167 2.66692 2.06882 2.66895 2.07276 2.67337 2.07144 2.67246 2.07133 2.67421 2.07080 2.67284 2.07082 2.66854 2.07331 2.67146 2.07074 2.07123 2.07087 2.68364 2.07278 2.68368 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2.08508 2.09858 2.09952 2.08693 2.09797 2.09827 2.11510 2.08464 2.08344 2.11568 2.08143 2.08607 2.06765 2.10800 2.10726 1.93539 1.94812 1.94648 1.87185 1.87196 1.88654 -0.52495 -2.82770 1.41750 -2.35868 1.62175 -0.41623 0.00765 3.11452 1.83439 -1.34193 -1.19539 0.97984 3.03433 2.55803 -1.58394 0.69367 -1.46555 0.67567 2.95329 0.58849 2.72971 -1.27587 -0.88956 -3.04148 1.07842 3.11496 0.96304 -1.20024 1.05720 -1.09472 3.02518 -1.40445 1.73524 0.81575 -2.32774 2.85858 -0.28491 0.97404 -2.14653 -1.14151 2.02111 2.89341 -0.22715 0.92505 -1.16629 3.02767 3.07338 0.98205 -1.10718 -1.04563 -3.13696 1.05700 -3.13803 0.01451 0.00545 -3.12521 -3.13914 -0.00648 0.00063 3.13329 -3.13197 0.00757 -0.01140 3.12813 -3.14104 -0.00845 0.02063 -3.12997 -0.00673 3.14001 3.12401 -0.01243 -0.00546 3.14057 -3.13797 0.00806 3.11913 -0.01822 0.01273 -3.12462 -3.12031 0.03041 -0.01529 3.13543 -0.00275 3.13988 3.14090 0.00034 -0.01567 3.13261 3.13502 0.00011 0.00184 -3.14068 3.13827 -0.00425 0.00420 -3.13647 3.14135 0.00068 0.00800 -3.13884 -3.13463 0.00171 0.00113 -3.13521 3.13602 -0.00032 -0.00664 3.13919 3.13053 -0.00683 0.01187 -3.13296 -3.13878 -0.00042 0.00350 -3.11284 3.14087 0.02452 -0.00619 3.11017 3.13865 -0.02818 1.56412 -2.63312 -0.52087 -1.55164 0.53430 2.64654 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000293 0.000053 0.007581 0.002146 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.630878e-06 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 2 2 4 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 26 26 26 3 5 12 6 37 5 6 7 27 8 28 9 29 10 11 13 14 30 31 32 15 33 16 34 19 20 17 35 18 36 21 38 21 39 22 40 22 41 23 42 24 43 44 45 25 46 25 47 26 48 49 50 1.6831 2.0614 1.8925 1.481 0.993 1.5456 1.5679 1.5259 1.119 1.5004 1.1034 1.5379 1.1045 1.4203 1.4201 1.4235 1.4229 1.1039 1.1079 1.1029 1.4124 1.0963 1.4138 1.0973 1.4047 1.4085 1.4113 1.0948 1.4123 1.0969 1.4147 1.0962 1.4142 1.0961 1.4151 1.0958 1.4144 1.0958 1.4121 1.0971 1.4137 1.0958 1.096 1.0959 1.4201 1.0969 1.4201 1.0967 1.5189 1.1075 1.1042 1.1041 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 3 3 5 6 5 5 5 6 6 7 1 1 1 4 4 8 2 2 2 4 4 9 4 4 10 5 5 13 6 6 6 30 30 31 7 7 15 7 7 16 1 1 19 8 8 17 8 8 18 10 10 21 11 11 21 13 13 22 14 14 22 12 12 23 12 12 24 15 15 16 17 17 18 19 19 25 20 20 25 23 23 24 25 25 25 48 48 49 1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 5 12 12 37 6 7 27 7 27 27 4 8 28 8 28 28 4 9 29 9 29 29 10 11 11 13 14 14 30 31 32 31 32 32 15 33 33 16 34 34 19 20 20 17 35 35 18 36 36 21 38 38 21 39 39 22 40 40 22 41 41 23 42 42 24 43 43 16 44 44 18 45 45 25 46 46 25 47 47 24 26 26 48 49 50 49 50 50 102.8263 103.2488 95.9821 108.0331 109.0385 115.6417 104.0952 113.6095 106.0476 107.5175 104.6105 107.7105 101.1756 122.6661 107.2217 111.176 109.8884 110.2536 102.8186 112.5471 110.4883 110.4188 122.1734 119.295 118.5315 122.9706 118.5089 118.5092 109.6971 110.6376 111.4474 108.6182 108.7391 107.623 120.7886 120.0307 119.1777 120.7528 118.8025 120.443 116.9538 120.8927 122.1217 120.5197 119.8666 119.6136 120.9137 119.0539 120.0303 120.2388 119.7472 120.0133 120.2213 119.7269 120.0512 120.4456 119.6033 119.9511 120.0298 119.816 120.1531 118.5914 118.6434 122.7646 118.4068 121.2261 120.3651 119.4655 120.2376 120.2968 119.5717 120.2059 120.2216 121.198 119.4355 119.3661 121.2236 119.2509 119.5252 118.4528 120.7817 120.7493 110.8866 111.6139 111.519 107.2509 107.2562 108.1037 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 3 3 3 12 12 12 3 3 5 5 37 37 37 6 6 6 7 7 7 27 27 27 5 5 5 7 7 7 27 27 27 5 5 6 6 27 27 1 1 4 4 28 28 2 2 2 4 4 4 29 29 29 4 4 11 11 4 4 10 10 5 5 14 14 5 5 13 13 7 7 33 33 7 7 34 34 1 1 20 20 1 1 19 19 8 8 35 35 8 8 36 36 10 10 38 38 11 11 39 39 13 13 40 40 14 14 41 41 12 12 42 42 12 12 43 43 19 19 46 46 20 20 47 47 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 5 5 5 5 5 5 12 12 12 12 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 4 8 28 4 8 28 19 20 19 20 4 9 29 1 8 28 1 8 28 1 8 28 2 9 29 2 9 29 2 9 29 10 11 10 11 10 11 13 14 13 14 13 14 30 31 32 30 31 32 30 31 32 15 33 15 33 16 34 16 34 17 35 17 35 18 36 18 36 21 38 21 38 21 39 21 39 23 42 23 42 24 43 24 43 22 40 22 40 22 41 22 41 16 44 16 44 15 44 15 44 18 45 18 45 17 45 17 45 25 46 25 46 25 47 25 47 24 26 24 26 23 26 23 26 48 49 50 48 49 -30.0978 -162.0704 81.21 -135.1792 92.8482 -23.8714 0.3978 178.387 105.1114 -76.8994 -68.4149 56.2047 173.9367 146.5116 -90.7657 39.624 -84.0237 38.699 169.0886 33.6717 156.3944 -73.216 -51.0281 -174.3126 61.7427 178.3978 55.1133 -68.8315 60.5232 -62.7613 173.2939 -80.4125 99.4891 46.7947 -133.3036 163.8159 -16.2824 55.9196 -122.8376 -65.3654 115.8774 165.9125 -12.8447 53.0099 -66.804 173.4907 176.0904 56.2764 -63.4288 -59.9264 -179.7403 60.5544 -179.8022 0.8428 0.2954 -179.0596 -179.8615 -0.3477 0.0438 179.5575 -179.4361 0.4107 -0.6788 179.1679 -179.9824 -0.5109 1.2041 -179.3244 -0.3728 179.9215 178.9876 -0.7181 -0.3074 179.9617 -179.8132 0.456 178.6865 -1.065 0.724 -179.0276 -178.7597 1.7477 -0.8761 179.6313 -0.1495 179.904 180.0034 0.0568 -0.8985 179.4693 179.6352 0.003 0.1056 -179.9666 179.8106 -0.2617 0.2313 -179.6964 179.9613 0.0336 0.4722 -179.8355 -179.5815 0.1108 0.0479 -179.6444 179.6788 -0.0135 -0.3752 179.8645 179.3655 -0.3948 0.6856 -179.4978 -179.8173 -0.0006 0.2005 -178.346 179.961 1.4145 -0.3598 178.1872 179.824 -1.629 89.5635 -150.9241 -29.8928 -88.9495 30.5629 -DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.30989999999974 AuxInfo=1/0/N:26,9,21,22,15,16,17,18,10,11,13,14,23,24,19,20,25,6,7,8,12,4,5,2,3,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,25.1,26.3/rA:50S3OO1CCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s1s4;s2s4;s4;s5;s6;s7;s7;s1;s8;s8;s10;s11;s13;s14;s12;s12;s15s16;s17s18;s19;s20;s23s24;s25;s4;s5;s6;s9;s9;s9;s10;s11;s13;s14;s2;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.410148 0.000000 1.497404 4.509007 0.000000 2.757949 2.434248 2.877301 0.000000 1.855333 2.821675 2.676335 1.537123 0.000000 4.146335 1.438989 4.280397 1.555370 2.522185 0.000000 3.279289 3.783925 3.411309 1.511389 2.554206 2.543511 0.000000 2.703246 3.656339 3.910907 2.577461 1.495272 3.206391 3.051720 0.000000 5.286419 2.425618 5.090946 2.559795 3.892820 1.522845 3.027063 4.619251 0.000000 4.324020 4.370828 4.726771 2.548919 3.358945 2.993826 1.403102 3.256563 3.366989 0.000000 3.432328 4.853974 3.160731 2.510288 3.434494 3.732870 1.404886 4.093954 3.944215 2.423046 0.000000 1.780630 4.873158 2.634943 4.028363 2.753939 5.093279 4.893818 3.395855 6.388418 5.854229 5.186835 0.000000 3.062390 4.902001 4.331545 3.326510 2.537782 4.173111 3.154869 1.403854 5.394626 3.071733 3.958692 4.024311 0.000000 3.880630 3.714858 5.074420 3.528229 2.497151 3.599226 4.197615 1.407026 5.059570 4.177972 5.382113 4.076960 2.423905 0.000000 5.257612 5.739794 5.598458 3.827414 4.609589 4.335146 2.428540 4.396190 4.444694 1.397875 2.794330 6.890932 3.832619 5.346998 0.000000 4.552015 6.114351 4.358899 3.801040 4.663231 4.873599 2.429338 5.045096 4.896176 2.795617 1.396185 6.332630 4.571305 6.329280 2.418521 0.000000 4.363651 5.917284 5.697667 4.604763 3.814195 5.211967 4.342838 2.429132 6.408817 3.893496 5.168103 5.073481 1.398212 2.792887 4.404749 5.559814 0.000000 4.971343 4.979074 6.279346 4.750610 3.787160 4.763768 5.146912 2.432101 6.127283 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2.565746 3.502029 2.159748 4.021745 4.272763 4.451719 2.664862 3.466500 2.599993 5.619043 5.756088 4.612712 4.007497 3.319420 3.236750 6.252609 4.834521 4.277318 4.212652 4.674962 6.045473 2.495591 0.000000 4.747832 2.034482 5.007424 2.211392 2.796162 1.104457 2.926231 3.259054 2.184034 2.944359 4.283456 5.476724 4.210067 3.534375 4.289829 5.301807 5.142333 4.602940 6.011160 6.012463 5.309911 5.312006 6.966570 6.966186 7.416788 8.681714 3.092170 2.850585 0.000000 6.223245 2.672472 5.786118 3.533465 4.702289 2.174373 4.095478 5.591698 1.103868 4.325952 5.027184 6.973194 6.463499 5.996220 5.380754 5.964241 7.516099 7.114832 7.073735 7.820082 6.120578 7.808343 8.008562 8.667763 8.773066 9.959013 3.777891 4.616073 2.518230 0.000000 5.213128 2.798105 4.418087 2.811271 4.201540 2.189388 3.343438 5.382207 1.107874 4.092484 3.867840 6.175443 6.127533 6.145370 5.092800 4.918965 7.376993 7.390005 6.180846 7.250822 5.452749 7.938715 7.276432 8.196235 8.228767 9.512189 2.575752 4.277885 3.105729 1.796326 0.000000 5.689922 3.440893 5.304688 2.878212 4.308973 2.195832 2.768654 5.067625 1.102870 2.890241 3.565658 6.880278 5.583228 5.795941 3.744895 4.293041 6.645943 6.821677 7.211216 7.760400 4.372485 7.203485 8.358889 8.832139 9.122151 10.460274 3.243742 4.649387 2.548095 1.793617 1.784247 0.000000 5.062127 4.208000 5.567124 2.802525 3.400819 2.879836 2.185769 3.188424 3.444110 1.096303 3.439974 6.323054 3.280021 3.834615 2.169407 3.917757 3.969784 4.434339 7.188406 6.752593 3.438175 4.497005 8.323705 7.953071 8.685502 10.068636 3.841784 4.106053 2.345205 4.079256 4.281891 2.976032 0.000000 3.293051 4.941891 2.678316 2.720595 3.600878 4.026069 2.173065 4.488925 4.203492 3.432629 1.097271 5.070997 4.430053 5.853066 3.918985 2.185168 5.737384 6.896493 5.540222 6.155216 3.448366 6.851758 6.948035 7.444260 7.807505 9.303222 2.305896 4.411986 4.750723 5.301988 3.869977 4.061302 4.343885 0.000000 3.095072 5.452757 4.255216 3.291782 2.802342 4.580778 2.794651 2.185647 5.607623 3.011766 3.149729 4.569912 1.094771 3.442339 3.536774 3.650031 2.171899 3.923060 5.782137 4.821164 3.829776 3.441206 6.974659 6.209196 7.178531 8.641119 3.908177 3.849238 4.557286 6.541368 5.947235 5.443578 3.414026 3.628823 0.000000 4.263247 3.622607 5.404049 3.842181 2.695805 3.835361 4.785755 2.177993 5.344460 4.918737 5.981002 4.070167 3.438910 1.096858 6.173856 7.048774 3.916458 2.179078 4.971649 3.777717 7.137810 3.442544 5.518293 4.480707 5.322676 6.440921 4.595131 2.321940 3.372902 5.681715 5.965168 5.813182 4.314226 6.248960 4.348166 0.000000 4.292349 0.992992 3.835372 2.726130 3.220606 2.022382 4.121130 4.517645 2.616066 4.989547 4.940595 4.494960 5.696918 4.920441 6.318640 6.282797 6.919226 6.296581 4.331526 5.439543 6.878310 7.180697 5.166814 6.116201 6.017059 7.186832 2.505864 2.648785 2.865077 2.877102 2.521214 3.657634 4.870255 4.755562 5.839019 4.391966 0.000000 6.614737 6.557919 7.036749 4.753066 5.451356 5.123107 3.452038 5.079780 5.214885 2.175456 3.917888 8.187323 4.486024 5.871119 1.096158 3.438414 4.800006 6.108508 9.132842 8.625370 2.180421 5.622736 10.377959 9.938276 10.763303 12.204525 5.570280 6.354231 4.761083 5.885075 5.870874 4.336499 2.490739 5.015113 4.217463 6.576051 7.084515 0.000000 5.389045 7.070069 5.079987 4.718754 5.588420 5.861928 3.452518 5.987507 5.764261 3.917708 2.176512 7.272846 5.382623 7.356576 3.438695 1.096102 6.335200 8.078499 7.913216 8.172884 2.180352 7.636037 9.323495 9.544152 10.079002 11.592624 4.661558 6.568931 6.318848 6.810477 5.598528 5.159666 5.013849 2.513323 4.387939 7.989879 7.026173 4.347523 0.000000 5.241745 7.241052 6.638539 5.455252 4.739022 6.415515 4.929385 3.450606 7.514058 4.511965 5.422998 6.258242 2.172652 3.915407 4.655115 5.537576 1.095818 3.439147 7.620518 5.972984 5.181105 2.179875 8.589654 7.182652 8.420272 9.728344 6.256176 5.584524 6.014724 8.293950 8.073596 7.252057 4.526489 6.054106 2.493575 5.012238 7.832482 4.788550 6.242425 0.000000 6.021296 5.993048 7.441654 5.811285 4.688203 5.910900 6.280128 3.455728 7.322199 5.955410 7.438848 5.922635 3.924148 2.175921 6.872458 8.189647 3.440639 1.095828 7.044821 5.189001 7.943950 2.181398 7.476402 5.776754 6.928373 7.861221 6.716260 4.678273 5.176715 7.635365 8.091472 7.533593 5.235381 7.915632 5.018883 2.506141 6.831632 6.949296 9.144267 4.348219 0.000000 2.880989 4.516217 2.353127 4.436990 3.950354 5.152453 5.621007 5.160979 6.018903 6.893568 5.747272 2.157417 6.022243 5.809200 8.034904 7.075131 7.258077 7.089136 1.097148 3.439034 8.119429 7.733117 2.207890 3.924932 3.476198 4.761280 3.709617 3.541981 5.946787 6.664811 5.573536 6.773410 7.141660 4.999758 5.936301 5.533339 3.972516 9.002757 7.432622 8.015598 7.739876 0.000000 3.027433 5.660764 4.555649 4.995522 3.490167 5.894551 5.790362 3.211033 7.345371 6.433913 6.326901 2.187436 3.730882 3.299376 7.453596 7.357885 4.261892 3.902421 3.455455 1.095790 7.874445 4.347026 3.925634 2.182979 3.460578 4.737078 5.211224 3.428565 5.971941 8.019439 7.532896 7.797628 6.382565 6.178886 4.209110 3.508375 5.917577 8.112698 7.957324 5.022764 4.473054 4.338821 0.000000 6.755359 7.707166 6.864257 5.473443 6.302527 6.282881 3.947851 6.227442 6.169872 3.444924 3.446169 8.586434 5.413681 7.371330 2.182735 2.182938 5.938966 7.761383 9.443002 9.232104 1.096046 7.122219 10.810288 10.628974 11.369299 12.878194 5.890295 7.330727 6.329336 7.051357 6.416935 5.275719 4.341842 4.356276 4.652230 8.127810 7.955336 2.514944 2.516040 5.671708 8.748832 9.135506 8.792178 0.000000 6.403201 7.464449 7.933423 6.432237 5.446590 6.948747 6.341639 3.947124 8.228155 5.796861 7.227281 6.818384 3.445675 3.442580 6.248140 7.590510 2.182644 2.182157 8.151957 6.141760 7.147464 1.095858 8.816110 7.016807 8.332457 9.409277 7.365082 5.907094 6.269191 8.758162 8.968207 8.140964 5.329288 7.845748 4.344334 4.349456 8.238046 6.176497 8.440305 2.513570 2.516450 8.768321 5.151114 7.720742 0.000000 4.994170 5.927665 4.878046 6.567348 5.798983 6.964105 7.900962 6.751338 7.931542 9.049362 8.206400 3.416514 7.766720 6.940534 10.284641 9.550478 8.793625 8.081727 2.172471 3.926705 10.514869 8.943167 1.096867 3.435275 2.178897 2.757656 6.012019 5.063701 7.593210 8.343700 7.576311 8.827408 9.098328 7.522389 7.923903 6.407158 5.467475 11.176532 9.950083 9.636091 8.453417 2.545158 5.022495 11.550133 9.876752 0.000000 5.052814 6.823163 6.223114 6.929476 5.468199 7.506309 7.990734 5.377896 8.956511 8.671305 8.589891 3.418130 6.127706 5.004263 9.802099 9.727261 6.508614 5.476738 3.925178 2.171711 10.291005 6.220263 3.436178 1.096689 2.180497 2.759797 7.013288 4.963027 7.588783 9.440283 9.092759 9.609281 8.483973 8.322377 6.692410 4.748291 6.994269 10.437493 10.313491 7.301521 5.596589 5.021511 2.503514 11.243721 6.840844 4.344194 0.000000 6.682009 8.233846 7.210893 8.714914 7.523302 9.212376 9.945792 7.934660 10.444310 10.906161 10.334330 4.832065 8.785325 7.772182 12.094911 11.579645 9.420955 8.495136 4.349103 4.346445 12.409575 9.295580 3.084189 3.079384 2.175546 1.107461 8.423698 6.849802 9.574531 10.860149 10.293702 11.268949 10.839919 9.776372 9.136567 7.320425 8.055255 12.876930 12.005422 10.195533 8.628054 5.207552 5.178719 13.398591 9.988999 3.191885 3.187523 0.000000 6.735552 7.606906 7.465684 8.366559 7.095540 8.651654 9.656252 7.337845 9.970054 10.448223 10.276994 4.861933 8.317445 6.880537 11.699599 11.545094 8.829351 7.502296 4.618301 4.118035 12.210060 8.464785 3.430262 2.723486 2.182156 1.104158 8.271884 6.307449 8.838998 10.270471 9.990325 10.809132 10.208786 9.878245 8.861513 6.297766 7.608807 12.377463 12.117352 9.698465 7.450778 5.590924 4.823174 13.224964 9.102662 3.752194 2.520030 1.780703 0.000000 6.715473 7.294688 7.040049 8.246000 7.203168 8.465132 9.625611 7.791331 9.608305 10.579647 10.145917 4.859706 8.862222 7.542134 11.868623 11.482533 9.609113 8.416917 4.113047 4.620461 12.287175 9.415470 2.719694 3.431082 2.180909 1.104076 7.940837 6.341695 8.843186 9.875099 9.457002 10.532828 10.425370 9.608799 9.268573 6.878606 7.078375 12.640339 11.989338 10.502717 8.489515 4.850872 5.572039 13.331807 10.185900 2.511887 3.756722 1.780697 1.787672 0.000000 0.2871552 0.1294630 0.1128509 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 298 299 299 300 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 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= 21736 NPrTT= 109428 LenC2= 18708 LenP2D= 56988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 8.16D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 304 304 304 304 304 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1437.17254740693 -1437.05977411864 0.112773288281 -1437.40850015928 -0.348726040639 -1436.36039972700 1.048100432280 -1437.72142313371 -1.361023406703 -1437.74933315024 -0.027910016538 -1437.77051523045 -0.021182080201 -1437.77131480790 -0.000799577454 -1437.77144403194 -0.000129224044 -1437.77145993369 -0.000015901746 -1437.77096882254 0.000491111148 -1437.77097914942 -0.000010326878 -1437.77097128140 0.000007868017 -1437.77098259339 -0.000011311986 -1437.77098290592 -0.000000312533 -1437.77098291227 -0.000000006344 -1437.77098291282 -0.000000000555 -1437.77098291289 -0.000000000073 -1437.77098291293 -0.000000000030 -1437.77098291 19 1.433056093034e+03 -8.404456779534e+03 3.014236954496e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 402653184 MDV= 402447987 LenX= 402447987 LenY= 402347690 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. 4.92217915e-01 -8.13208992e-01 -4.21815771e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014589895 -0.122144654 0.038017218 0.020144314 -0.007423719 -0.020324623 -0.039821943 0.153046640 0.003950335 -0.006729210 0.010071121 -0.001358917 -0.001331545 -0.012386432 -0.037732870 -0.001290642 -0.003963067 0.004574817 0.005060086 0.007038921 -0.003321441 0.002137001 0.003248785 -0.007927309 -0.011059745 -0.005225124 -0.000496446 -0.000439240 -0.005206109 -0.004371483 0.003861744 0.010028135 0.002257315 0.027804086 -0.002371723 -0.009084931 -0.004502435 0.001890697 0.009359510 0.001548559 0.003170569 -0.006050951 -0.004785664 -0.008659956 -0.002495505 -0.002442326 0.005375183 0.008771515 -0.003414517 -0.003415523 0.008897138 0.002966668 -0.006941398 -0.008787487 -0.008002621 0.015473431 0.001623009 -0.001153538 -0.013084761 0.002312091 -0.007083597 -0.001844063 0.007442062 0.000541244 -0.010320418 0.000661794 0.000260877 -0.000338514 -0.000617344 0.000334572 -0.001267232 -0.000987977 0.006547313 0.000095519 -0.003320161 0.012283868 -0.000038733 -0.002368243 0.000449850 -0.011286535 -0.000704340 -0.005350682 -0.000623228 0.011981884 -0.003972404 0.006257080 0.004412549 0.000597456 -0.002113370 -0.004826647 0.003622521 0.007135609 0.002977584 -0.002737428 -0.001065419 0.002010892 -0.000174077 -0.002524564 -0.003130868 0.000679225 -0.000571728 -0.001256900 0.001115324 0.000991709 0.001634146 0.001626891 0.002800627 -0.002289047 -0.000785559 0.012583643 0.001259709 -0.002800003 -0.004452225 -0.000506605 -0.000943831 0.002914217 0.003812178 -0.001450998 -0.001970108 0.003854479 0.001674730 -0.002673317 -0.003607914 -0.002737893 -0.001145404 0.001050332 -0.001238309 -0.001644572 0.001429380 -0.004199467 -0.001446540 0.003896309 0.000296578 -0.005479686 0.000506832 0.003214791 0.004307521 -0.001094877 0.002883974 -0.004640675 -0.000936090 0.003508214 0.000017996 0.003320522 0.000365515 -0.004051161 -0.001109782 0.000332377 0.003872556 -0.001304842 0.153046640 0.017906340 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1437.81641251454 -1437.81655552250 -0.000143007963 -1437.81650166206 0.000053860443 -1437.81655814672 -0.000056484661 -1437.81656319205 -0.000005045328 -1437.81676557630 -0.000202384255 -1437.81677466236 -0.000009086056 -1437.81677314473 0.000001517630 -1437.81677480480 -0.000001660077 -1437.81677487113 -0.000000066323 -1437.81677487426 -0.000000003134 -1437.81677487460 -0.000000000344 -1437.81677487464 -0.000000000039 -1437.81677487458 0.000000000061 -1437.81677487 14 1.431251806831e+03 -8.265345040181e+03 2.945888213067e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 402653184 MDV= 402447987 LenX= 402447987 LenY= 402347690 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-9.911193 -9.910886 -9.910825 -9.909140 -9.904159 -9.903764 -9.902795 -9.901760 -9.898436 -9.896995 -9.885090 -7.772156 -5.793085 -5.790275 -5.785169 -0.926548 -0.873818 -0.789956 -0.787533 -0.775290 -0.737791 -0.717096 -0.698132 -0.684300 -0.679479 -0.671218 -0.666968 -0.659282 -0.640260 -0.604432 -0.576681 -0.558554 -0.557763 -0.549975 -0.539369 -0.532342 -0.522309 -0.505608 -0.467736 -0.458134 -0.451359 -0.432913 -0.426018 -0.425147 -0.414340 -0.410392 -0.405411 -0.400367 -0.396159 -0.384049 -0.382909 -0.381749 -0.378134 -0.376325 -0.371630 -0.369566 -0.366989 -0.348933 -0.342473 -0.336773 -0.332201 -0.329840 -0.323344 -0.320572 -0.317404 -0.311571 -0.307643 -0.305797 -0.299923 -0.299070 -0.297254 -0.286336 -0.265797 -0.238133 -0.235374 -0.232347 -0.228884 -0.224883 -0.220580 -0.211159 -0.200052 -0.184699 -0.068773 -0.049317 -0.045468 -0.042772 -0.037071 -0.033618 -0.017913 -0.002810 0.003215 0.046809 0.085333 0.087461 0.090207 0.091491 0.095727 0.097170 0.104933 0.108233 0.112864 0.115616 0.125412 0.130776 0.133473 0.135294 0.138074 0.140554 0.143379 0.146684 0.149888 0.153805 0.157514 0.161928 0.166056 0.167204 0.171118 0.176241 0.184706 0.186428 0.192704 0.196584 0.200935 0.206821 0.208091 0.217537 0.225689 0.228799 0.230481 0.240357 0.244114 0.253461 0.256130 0.257670 0.261063 0.269440 0.271975 0.276986 0.281759 0.291784 0.302121 0.303925 0.309072 0.312355 0.319070 0.325250 0.325428 0.331238 0.335877 0.343224 0.345908 0.354704 0.355271 0.357140 0.363428 0.366603 0.368149 0.369828 0.373175 0.375982 0.378682 0.380605 0.383960 0.389394 0.390824 0.399508 0.401149 0.408402 0.411421 0.414863 0.419014 0.421344 0.423015 0.427789 0.433963 0.440173 0.450688 0.460459 0.463345 0.469353 0.480479 0.485005 0.497976 0.500052 0.505608 0.511502 0.520360 0.533688 0.543100 0.555970 0.570488 0.574311 0.584512 0.590197 0.603030 0.611487 0.616207 0.621261 0.622098 0.632571 0.636199 0.644656 0.647021 0.653840 0.657178 0.667269 0.672134 0.676830 0.693707 0.706743 0.716375 0.735739 0.745516 0.751248 0.761291 0.784307 0.797309 0.812386 0.822832 0.840326 0.860478 0.867116 0.876306 0.881633 0.888994 0.902760 0.909039 0.919673 0.925114 0.935823 0.948257 0.963462 0.975218 0.984628 0.991172 1.006571 1.009395 1.020760 1.033663 1.051103 1.055550 1.056026 1.080663 1.087687 1.093046 1.102687 1.108305 1.116357 1.129689 1.146817 1.156537 1.166069 1.170607 1.199235 1.208120 1.214025 1.237912 1.261832 1.272369 1.284867 1.316479 1.331440 1.349042 1.405754 1.421515 1.445768 1.472317 1.509416 1.524344 1.606958 1.721166 5.120360 5.194945 5.230736 7.532273 22.295213 22.307992 22.378718 22.509385 22.529714 22.542868 22.554598 22.563717 22.568599 22.578744 22.610964 22.626932 22.641804 22.652084 22.656882 22.684197 22.690544 22.693072 22.721180 22.726460 22.775945 22.783431 22.788983 41.472193 41.514144 191.792621 121.096382 29.118403 29.120831 15.960674 15.954013 15.955861 15.956768 15.955004 15.954952 15.955121 15.954843 15.955974 15.954796 15.955005 15.955672 15.954757 15.955611 15.955678 15.954269 15.955653 15.956109 15.955850 15.954241 15.956106 15.954392 15.955892 18.399015 17.461693 17.466724 17.473913 2.505212 2.556183 1.550317 1.474586 1.486899 1.568994 1.659638 1.569194 1.616027 1.604876 1.590433 1.621400 1.879815 1.584508 1.824107 1.729072 1.449512 1.449010 1.440616 1.491462 1.488125 1.521565 1.382780 0.996145 1.245442 1.162148 1.428089 1.217521 1.306342 1.304687 1.400165 1.406600 1.361881 1.291686 1.253157 1.192058 1.261011 1.039028 1.209606 1.425686 1.509926 1.240313 1.230255 1.269465 1.216853 1.300090 1.209088 1.548966 1.102959 1.234763 1.579137 1.460305 1.384824 1.427509 1.391526 1.691814 1.483824 1.842867 1.237558 1.205482 1.203944 1.781981 1.268629 1.249928 1.652410 2.061346 2.180358 1.740700 1.392958 1.473352 1.432806 1.456974 1.495217 2.199589 2.085912 2.585320 1.479247 1.403036 1.483232 1.338723 1.308633 1.623217 1.356891 1.351783 1.231279 1.229453 1.406096 1.133107 1.143277 1.224881 1.170352 1.249820 1.190873 1.269903 1.280813 1.247483 1.298848 1.282871 1.132390 1.225475 1.433669 1.144363 1.173234 1.361789 1.306058 1.343619 1.118025 1.142982 1.375327 1.512041 1.295641 1.330901 1.041660 1.227327 1.385258 1.407940 1.282923 1.147120 1.238417 1.289034 1.284837 1.316585 1.250225 1.353829 1.589799 1.432689 1.482368 1.534848 1.536577 1.547824 1.727741 1.457468 1.726771 1.579138 1.582707 1.574140 1.877096 1.764609 1.673840 1.932063 1.935406 1.897644 1.774322 1.571318 1.704546 1.927549 2.020104 1.609312 2.066005 1.776887 1.885470 1.915297 1.818608 1.863962 2.204793 1.950739 1.867020 1.942772 1.980972 1.934125 2.119039 1.798423 2.171716 2.063609 2.022839 1.819582 2.070196 2.058792 1.937230 2.174163 2.020720 2.111779 2.060924 2.211909 1.999484 2.099485 2.213735 2.263287 2.026790 2.283028 2.818640 2.927104 3.019492 3.021346 2.391924 2.365980 2.241718 1.931585 2.114100 1.870013 2.142771 2.100141 2.235410 2.243830 2.342405 2.726576 2.700873 2.510328 2.289314 2.485282 2.446183 2.443531 2.468053 2.505035 2.782631 2.778812 2.710163 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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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74120 1.22709 0.98137 1.00299 1.12546 0.84122 1.79386 1.79437 1.80153 0.21077 0.20997 0.21046 0.64885 0.66060 0.73703 0.40549 0.30766 0.67605 1.13237 0.85945 0.94690 0.91348 1.12489 1.05861 1.24892 0.39122 0.27302 0.48830 1.13283 0.85900 0.97321 1.01905 1.18795 0.82524 1.24558 0.50889 0.32126 0.54900 1.17428 0.81390 0.71449 0.67246 0.84939 0.92478 0.86480 -0.01707 0.17609 0.08097 1.17448 0.81373 0.71174 0.85370 0.88512 0.86169 0.80548 0.21484 0.08896 0.26662 1.17450 0.81404 0.74258 0.55972 0.75700 0.92111 0.84100 0.01850 0.19798 0.08961 1.17440 0.81391 0.75052 0.43145 0.85336 0.85992 0.86806 -0.04739 -0.11899 -0.06386 1.17438 0.81394 0.75259 0.39343 0.81481 0.89239 0.88409 0.07527 -0.18354 -0.12937 1.17423 0.81430 0.72524 0.69575 0.89678 0.89282 0.92787 0.18220 0.18598 0.22080 1.17438 0.81397 0.75082 0.55116 0.86752 0.86287 0.88456 0.09558 0.16338 0.22933 1.17440 0.81400 0.75189 0.58228 0.87334 0.87351 0.86392 0.16130 0.24042 0.12674 1.17446 0.81390 0.74401 0.59148 0.81686 0.93584 0.81245 0.03060 0.01982 0.21030 1.17439 0.81395 0.75420 0.55630 0.79129 0.92824 0.88884 0.20770 0.04377 0.19017 1.17441 0.81399 0.75314 0.56495 0.79618 0.92203 0.88775 0.22720 0.07462 0.22065 1.17441 0.81413 0.75410 0.53007 0.87043 0.86831 0.86654 0.13558 0.17884 0.04885 1.17442 0.81412 0.75460 0.52930 0.86128 0.85831 0.88318 0.06722 0.10529 0.18154 1.17441 0.81412 0.75486 0.53149 0.79561 0.91848 0.89134 0.20996 0.00845 0.14168 1.17441 0.81414 0.75430 0.52850 0.79884 0.92164 0.88516 0.20914 0.04269 0.10622 1.17438 0.81405 0.75360 0.54238 0.90767 0.93908 0.76733 0.02804 0.14646 0.17602 1.17438 0.81407 0.75349 0.53114 0.89573 0.92863 0.78982 -0.01372 0.14202 0.21836 1.17442 0.81416 0.75430 0.54081 0.87630 0.85425 0.87164 0.16942 0.08356 0.10939 1.17443 0.81416 0.75535 0.54062 0.79045 0.93823 0.87131 0.17774 0.14138 0.04076 1.17440 0.81405 0.75257 0.55077 0.89502 0.92377 0.78830 0.08990 0.14527 0.23999 1.17440 0.81406 0.75290 0.54591 0.89732 0.92362 0.78741 0.12316 0.13672 0.22122 1.17445 0.81406 0.76042 0.39054 0.88597 0.90938 0.76884 -0.08400 -0.21530 0.14980 1.17419 0.81433 0.72362 0.73080 0.87768 0.93559 0.91881 0.15454 0.25129 0.22252 0.49748 0.20576 0.50605 0.14840 0.52037 0.25287 0.50873 0.25620 0.50856 0.28344 0.50816 0.24478 0.51711 0.24306 0.51086 0.20646 0.51464 0.21630 0.51462 0.23438 0.48719 0.17719 0.51634 0.25958 0.51594 0.25752 0.51575 0.25460 0.51581 0.25559 0.50363 0.19578 0.51250 0.23210 0.51599 0.25709 0.51569 0.25407 0.51519 0.24853 0.51536 0.24726 0.50634 0.25464 0.50982 0.26401 0.50972 0.26278 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.624052 -0.437162 -0.622002 -0.254107 -0.676350 -0.116052 0.478631 0.512000 -0.715956 -0.393555 -0.461808 -0.149722 -0.348855 -0.434909 -0.241263 -0.229255 -0.240403 -0.235042 -0.249028 -0.233920 -0.248260 -0.244440 -0.374036 -0.376739 0.445830 -0.803380 0.296757 0.345546 0.226760 0.235066 0.207998 0.247059 0.239824 0.282677 0.269058 0.251004 0.335620 0.224083 0.226541 0.229643 0.228599 0.300584 0.255399 0.226921 0.230244 0.236284 0.237383 0.239019 0.226169 0.227495 0.00000 5.36614043e-01 -1.02003316e+00 -3.67772042e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3639 -2.5927 -0.9348 3.0751 -138.7504 -152.5565 -164.7073 2.7608 -6.5941 -6.6577 13.2544 -0.5518 -12.7026 2.7608 -6.5941 -6.6577 88.4321 -21.4993 -3.5034 13.1719 8.5988 -14.6570 -27.1315 -1.3138 -36.2558 -2.4200 -8215.2083 -3127.1736 -1868.3814 -202.7406 80.9350 -383.6962 26.1874 279.8113 142.5966 -1981.8994 -1729.9541 -830.5704 9.5439 47.8857 -169.9618 0 -1437.8167749 3.628E-9 1.024E-4 9.8542993,-0.4102261,-9.4440731,2.0526059,-4.9025178,-4.9498258 C01 [X(C23H24O2S1)] 0.536614 -1.0200332 -0.367772 @ -0.000308107 0.000356041 0.000262849 0.000035975 0.000224543 0.000064915 0.000025417 -0.000299108 -0.000028122 0.000044134 -0.000079087 0.000037797 -0.000156201 -0.000183948 -0.000153637 -0.000107510 0.000059639 0.000098403 0.000022538 -0.000000308 0.000049322 -0.000059660 0.000172703 0.000101562 0.000129596 -0.000015729 0.000011291 0.000028298 0.000020299 0.000043880 -0.000009965 -0.000039944 -0.000067920 0.000634378 -0.000165546 -0.000282436 0.000106135 -0.000022279 -0.000050445 -0.000016428 -0.000091429 -0.000037185 0.000026232 0.000036558 0.000019236 0.000011344 0.000025812 -0.000010119 0.000008059 -0.000002078 -0.000019323 -0.000030210 0.000044191 0.000011953 -0.000191203 -0.000070227 0.000086186 -0.000343320 0.000120063 0.000114610 0.000013476 -0.000013857 -0.000066518 -0.000001787 0.000034898 0.000010206 0.000112700 0.000082281 -0.000074520 0.000194730 0.000006919 -0.000084792 -0.000131553 -0.000040507 0.000067527 -0.000083961 -0.000010632 0.000041294 0.000036013 -0.000027052 -0.000024717 0.000063730 0.000082186 0.000025967 0.000011291 0.000009154 -0.000045697 -0.000034723 -0.000008308 0.000036080 -0.000020111 -0.000081841 -0.000038176 -0.000035104 0.000020420 -0.000014186 -0.000011382 0.000000764 0.000020758 -0.000021378 -0.000031105 0.000029648 -0.000034122 0.000005896 -0.000026864 -0.000012939 -0.000015508 0.000024210 0.000019837 -0.000196974 -0.000103148 0.000013595 0.000027684 0.000011351 0.000007055 -0.000019994 -0.000015225 0.000015352 0.000010782 -0.000014684 -0.000009834 -0.000000704 0.000028319 -0.000005479 0.000016011 -0.000004194 0.000009583 0.000019758 -0.000015627 0.000031622 0.000012335 -0.000005757 0.000007770 0.000029729 0.000007381 -0.000011971 -0.000051018 0.000012817 -0.000011254 0.000053564 0.000011829 -0.000000622 -0.000008871 -0.000026283 0.000013694 0.000042517 -0.000020037 0.000026269 -0.000038692 0.000000221 340.30989999999974 AuxInfo=1/0/N:26,9,21,22,15,16,17,18,10,11,13,14,23,24,19,20,25,6,7,8,12,4,5,2,3,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,25.1,26.3/rA:50S3OO1CCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s1s4;s2s4;s4;s5;s6;s7;s7;s1;s8;s8;s10;s11;s13;s14;s12;s12;s15s16;s17s18;s19;s20;s23s24;s25;s4;s5;s6;s9;s9;s9;s10;s11;s13;s14;s2;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000288471 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C23H24O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.30989999999974 0 1 AuxInfo=1/0/N:26,9,21,22,15,16,17,18,10,11,13,14,23,24,19,20,25,6,7,8,12,4,5,2,3,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,25.1,26.3/rA:50S3OO1CCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s1s4;s2s4;s4;s5;s6;s7;s7;s1;s8;s8;s10;s11;s13;s14;s12;s12;s15s16;s17s18;s19;s20;s23s24;s25;s4;s5;s6;s9;s9;s9;s10;s11;s13;s14;s2;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15494.inp" -scrdir="/scratch/" chk=000288471-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 000288471 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000701 0.000119 0.074730 0.024443 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.798386e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2450.3881850422 316 732 316 97 97 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 0 340.30989999999974 AuxInfo=1/0/N:26,9,21,22,15,16,17,18,10,11,13,14,23,24,19,20,25,6,7,8,12,4,5,2,3,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,25.1,26.3/rA:50S3OO1CCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s1s4;s2s4;s4;s5;s6;s7;s7;s1;s8;s8;s10;s11;s13;s14;s12;s12;s15s16;s17s18;s19;s20;s23s24;s25;s4;s5;s6;s9;s9;s9;s10;s11;s13;s14;s2;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.351061 0.000000 1.683079 4.248363 0.000000 2.871530 2.496310 2.943352 0.000000 2.061442 2.854789 2.936453 1.545566 0.000000 4.212854 1.481034 4.158128 1.567871 2.535337 0.000000 3.568001 3.871077 3.674783 1.525928 2.599693 2.589023 0.000000 2.895238 3.932973 4.190456 2.672656 1.500363 3.472841 3.141679 0.000000 5.318557 2.476978 4.862153 2.583088 3.920009 1.537866 3.060431 4.881938 0.000000 4.695368 4.511790 5.048480 2.579478 3.396663 3.100529 1.420282 3.391106 3.482053 0.000000 3.714856 4.925040 3.489269 2.542795 3.520546 3.762143 1.420110 4.142417 3.934618 2.441451 0.000000 1.892472 4.583834 2.806094 4.097247 2.940093 5.013141 5.168791 3.636536 6.270414 6.201677 5.526310 0.000000 3.328175 5.167809 4.679189 3.389874 2.569459 4.434169 3.220626 1.423515 5.647873 3.240001 3.936235 4.433423 0.000000 3.994965 4.175307 5.311499 3.709297 2.512708 4.024653 4.349347 1.422911 5.510119 4.364044 5.486317 4.155792 2.446353 0.000000 5.683901 5.891611 5.999567 3.874405 4.670190 4.449961 2.462823 4.508641 4.566073 1.412351 2.821745 7.332887 3.970044 5.495650 0.000000 4.902270 6.216332 4.761304 3.851149 4.760130 4.936728 2.463512 5.095746 4.924671 2.821623 1.413819 6.768969 4.552245 6.421611 2.443267 0.000000 4.604550 6.288891 6.048655 4.711717 3.855525 5.574839 4.439079 2.461408 6.786497 4.109461 5.150291 5.476802 1.411272 2.819613 4.577142 5.526473 0.000000 5.113799 5.503069 6.554699 4.947075 3.821994 5.253716 5.313813 2.466635 6.669508 5.039670 6.412803 5.263694 2.828331 1.412345 5.944526 7.143661 2.445148 0.000000 2.822152 4.678443 2.940396 4.670127 3.826133 5.379672 5.889512 4.807568 6.460011 7.048326 6.165528 1.404700 5.711747 5.271115 8.225561 7.481521 6.823598 6.467490 0.000000 2.881397 5.329874 4.136638 4.960926 3.542955 5.782241 5.960098 3.701101 7.182922 6.776352 6.456014 1.408494 4.442579 3.835697 7.886737 7.610356 5.173522 4.674246 2.461922 0.000000 5.776140 6.629350 5.886718 4.377428 5.238295 5.220671 2.851808 5.255621 5.194525 2.451226 2.451868 7.585334 4.573341 6.431954 1.414684 1.414207 5.273710 6.943993 8.420658 8.263763 0.000000 5.368427 6.435513 6.871471 5.361852 4.350797 5.925010 5.355000 2.851269 7.239087 4.934939 6.275652 5.841446 2.453217 2.448406 5.544028 6.761801 1.415133 1.414406 7.161490 5.283615 6.439461 0.000000 4.147138 5.490157 4.340138 5.903674 4.963437 6.417095 7.198013 5.793719 7.525845 8.290953 7.555479 2.421952 6.773687 5.975756 9.513356 8.878358 7.752382 7.074968 1.412128 2.829845 9.780807 7.894603 0.000000 4.188094 6.048313 5.218812 6.133798 4.749874 6.753980 7.255388 4.922317 8.148424 8.062863 7.792888 2.424218 5.754150 4.768441 9.224714 8.987109 6.362264 5.498721 2.828497 1.413676 9.647881 6.257206 2.440339 0.000000 4.711521 6.139312 5.323509 6.559943 5.369698 7.055545 7.818176 5.863909 8.322516 8.762560 8.294311 2.820053 6.814042 5.781102 9.982806 9.572509 7.575141 6.671862 2.467471 2.469149 10.353877 7.520477 1.420119 1.420140 0.000000 6.229750 7.316698 6.778088 7.994792 6.813559 8.360901 9.294365 7.246178 9.605994 10.208193 9.800742 4.338731 8.217575 6.992920 11.451461 11.087995 8.877980 7.768964 3.858977 3.860352 11.859322 8.682374 2.555710 2.555317 1.518915 0.000000 2.649559 2.700270 2.109467 1.118996 2.117380 2.163414 2.146746 3.491585 2.803770 3.450688 2.583943 3.867823 4.174541 4.559198 4.598177 3.990295 5.561703 5.857439 4.170486 4.980822 4.818361 6.280769 5.466089 6.101305 6.328243 7.763168 0.000000 2.519651 2.275682 3.215392 2.148483 1.103366 2.565747 3.502029 2.159748 4.021746 4.272763 4.451719 2.664862 3.466501 2.599993 5.619044 5.756088 4.612713 4.007497 3.319419 3.236749 6.252610 4.834521 4.277318 4.212651 4.674961 6.045472 2.495591 0.000000 4.747833 2.034482 5.007424 2.211392 2.796162 1.104457 2.926231 3.259054 2.184035 2.944359 4.283456 5.476723 4.210067 3.534375 4.289829 5.301808 5.142333 4.602939 6.011160 6.012463 5.309912 5.312006 6.966570 6.966186 7.416787 8.681714 3.092170 2.850586 0.000000 6.223246 2.672472 5.786119 3.533465 4.702289 2.174373 4.095478 5.591699 1.103868 4.325952 5.027185 6.973194 6.463499 5.996221 5.380754 5.964242 7.516099 7.114832 7.073735 7.820083 6.120579 7.808344 8.008562 8.667764 8.773066 9.959013 3.777891 4.616074 2.518231 0.000000 5.213128 2.798105 4.418086 2.811270 4.201539 2.189388 3.343438 5.382207 1.107874 4.092484 3.867840 6.175442 6.127533 6.145370 5.092800 4.918965 7.376993 7.390004 6.180846 7.250822 5.452749 7.938715 7.276431 8.196235 8.228766 9.512188 2.575752 4.277885 3.105729 1.796327 0.000000 5.689922 3.440893 5.304689 2.878211 4.308973 2.195832 2.768654 5.067625 1.102871 2.890241 3.565658 6.880278 5.583228 5.795941 3.744894 4.293041 6.645944 6.821677 7.211216 7.760401 4.372484 7.203485 8.358890 8.832139 9.122151 10.460274 3.243743 4.649388 2.548096 1.793618 1.784248 0.000000 5.062128 4.208000 5.567125 2.802526 3.400819 2.879836 2.185769 3.188424 3.444111 1.096303 3.439974 6.323054 3.280021 3.834615 2.169408 3.917758 3.969784 4.434339 7.188406 6.752594 3.438175 4.497006 8.323706 7.953071 8.685503 10.068636 3.841785 4.106053 2.345205 4.079256 4.281892 2.976033 0.000000 3.293051 4.941891 2.678316 2.720595 3.600878 4.026069 2.173065 4.488925 4.203493 3.432630 1.097271 5.070996 4.430054 5.853067 3.918986 2.185168 5.737384 6.896493 5.540222 6.155216 3.448367 6.851759 6.948035 7.444260 7.807504 9.303222 2.305896 4.411986 4.750724 5.301989 3.869977 4.061302 4.343886 0.000000 3.095072 5.452757 4.255216 3.291783 2.802342 4.580778 2.794651 2.185647 5.607623 3.011766 3.149729 4.569912 1.094772 3.442340 3.536775 3.650031 2.171900 3.923060 5.782137 4.821165 3.829776 3.441207 6.974660 6.209197 7.178532 8.641119 3.908177 3.849238 4.557286 6.541368 5.947235 5.443578 3.414027 3.628823 0.000000 4.263247 3.622606 5.404048 3.842181 2.695806 3.835361 4.785755 2.177993 5.344459 4.918736 5.981002 4.070167 3.438910 1.096858 6.173856 7.048774 3.916458 2.179077 4.971650 3.777717 7.137810 3.442544 5.518293 4.480708 5.322676 6.440921 4.595130 2.321940 3.372902 5.681715 5.965167 5.813182 4.314226 6.248960 4.348167 0.000000 4.292350 0.992992 3.835372 2.726129 3.220607 2.022382 4.121130 4.517645 2.616066 4.989547 4.940595 4.494960 5.696918 4.920441 6.318640 6.282796 6.919226 6.296581 4.331527 5.439544 6.878310 7.180697 5.166814 6.116202 6.017059 7.186832 2.505864 2.648786 2.865077 2.877102 2.521213 3.657634 4.870255 4.755562 5.839020 4.391966 0.000000 6.614738 6.557918 7.036750 4.753066 5.451356 5.123107 3.452038 5.079780 5.214885 2.175456 3.917888 8.187322 4.486024 5.871119 1.096158 3.438415 4.800006 6.108508 9.132843 8.625371 2.180422 5.622737 10.377959 9.938276 10.763303 12.204526 5.570281 6.354231 4.761083 5.885075 5.870874 4.336499 2.490739 5.015114 4.217463 6.576051 7.084515 0.000000 5.389045 7.070068 5.079987 4.718755 5.588420 5.861928 3.452518 5.987507 5.764261 3.917710 2.176512 7.272845 5.382624 7.356576 3.438695 1.096102 6.335201 8.078499 7.913216 8.172884 2.180352 7.636038 9.323495 9.544152 10.079002 11.592624 4.661558 6.568931 6.318848 6.810478 5.598528 5.159666 5.013850 2.513324 4.387939 7.989879 7.026173 4.347524 0.000000 5.241744 7.241051 6.638539 5.455252 4.739021 6.415514 4.929385 3.450606 7.514057 4.511965 5.422998 6.258242 2.172651 3.915407 4.655116 5.537576 1.095817 3.439147 7.620518 5.972984 5.181105 2.179875 8.589654 7.182652 8.420271 9.728343 6.256175 5.584523 6.014724 8.293949 8.073595 7.252056 4.526488 6.054106 2.493574 5.012238 7.832482 4.788550 6.242426 0.000000 6.021296 5.993048 7.441654 5.811285 4.688203 5.910900 6.280128 3.455728 7.322199 5.955409 7.438848 5.922635 3.924147 2.175920 6.872458 8.189647 3.440638 1.095828 7.044821 5.189001 7.943949 2.181398 7.476402 5.776755 6.928373 7.861221 6.716259 4.678273 5.176715 7.635365 8.091471 7.533592 5.235381 7.915632 5.018883 2.506141 6.831632 6.949296 9.144267 4.348218 0.000000 2.880989 4.516217 2.353127 4.436990 3.950354 5.152454 5.621007 5.160979 6.018903 6.893568 5.747272 2.157417 6.022243 5.809200 8.034905 7.075131 7.258077 7.089135 1.097147 3.439034 8.119429 7.733117 2.207890 3.924932 3.476197 4.761279 3.709616 3.541980 5.946787 6.664811 5.573535 6.773411 7.141661 4.999758 5.936301 5.533338 3.972516 9.002757 7.432622 8.015598 7.739875 0.000000 3.027433 5.660765 4.555649 4.995523 3.490167 5.894552 5.790363 3.211034 7.345372 6.433913 6.326901 2.187436 3.730883 3.299376 7.453596 7.357885 4.261892 3.902421 3.455455 1.095791 7.874445 4.347026 3.925635 2.182979 3.460578 4.737079 5.211223 3.428565 5.971941 8.019440 7.532896 7.797629 6.382566 6.178886 4.209111 3.508376 5.917578 8.112698 7.957324 5.022764 4.473054 4.338820 0.000000 6.755359 7.707165 6.864258 5.473443 6.302527 6.282881 3.947851 6.227441 6.169872 3.444925 3.446169 8.586434 5.413681 7.371330 2.182735 2.182938 5.938966 7.761383 9.443002 9.232105 1.096046 7.122219 10.810289 10.628974 11.369299 12.878194 5.890296 7.330728 6.329336 7.051358 6.416935 5.275718 4.341842 4.356277 4.652230 8.127809 7.955336 2.514944 2.516041 5.671707 8.748832 9.135506 8.792178 0.000000 6.403201 7.464448 7.933423 6.432238 5.446591 6.948747 6.341639 3.947124 8.228155 5.796861 7.227281 6.818385 3.445674 3.442580 6.248140 7.590510 2.182644 2.182157 8.151958 6.141761 7.147464 1.095858 8.816111 7.016808 8.332458 9.409278 7.365082 5.907094 6.269191 8.758162 8.968207 8.140964 5.329288 7.845748 4.344334 4.349456 8.238046 6.176497 8.440305 2.513570 2.516450 8.768321 5.151115 7.720742 0.000000 4.994169 5.927665 4.878045 6.567348 5.798982 6.964105 7.900961 6.751338 7.931542 9.049361 8.206400 3.416514 7.766720 6.940534 10.284641 9.550477 8.793624 8.081726 2.172470 3.926705 10.514868 8.943166 1.096866 3.435275 2.178896 2.757656 6.012018 5.063700 7.593210 8.343700 7.576310 8.827408 9.098328 7.522388 7.923903 6.407158 5.467475 11.176531 9.950082 9.636090 8.453416 2.545157 5.022495 11.550133 9.876752 0.000000 5.052815 6.823163 6.223114 6.929476 5.468200 7.506309 7.990734 5.377897 8.956512 8.671305 8.589892 3.418131 6.127707 5.004263 9.802100 9.727262 6.508615 5.476738 3.925178 2.171711 10.291005 6.220264 3.436179 1.096689 2.180497 2.759797 7.013288 4.963027 7.588783 9.440283 9.092759 9.609281 8.483974 8.322377 6.692411 4.748292 6.994269 10.437494 10.313492 7.301521 5.596589 5.021511 2.503515 11.243721 6.840845 4.344193 0.000000 6.682009 8.233846 7.210893 8.714914 7.523302 9.212376 9.945792 7.934661 10.444310 10.906161 10.334330 4.832066 8.785325 7.772182 12.094912 11.579645 9.420955 8.495135 4.349103 4.346445 12.409575 9.295580 3.084189 3.079384 2.175546 1.107461 8.423698 6.849802 9.574530 10.860149 10.293701 11.268950 10.839919 9.776371 9.136568 7.320425 8.055255 12.876930 12.005422 10.195532 8.628053 5.207552 5.178719 13.398591 9.988999 3.191885 3.187522 0.000000 6.735552 7.606907 7.465684 8.366559 7.095540 8.651654 9.656252 7.337845 9.970054 10.448223 10.276995 4.861934 8.317446 6.880537 11.699600 11.545094 8.829352 7.502296 4.618301 4.118035 12.210060 8.464785 3.430262 2.723487 2.182156 1.104158 8.271884 6.307449 8.838998 10.270472 9.990324 10.809132 10.208787 9.878245 8.861514 6.297766 7.608808 12.377463 12.117352 9.698465 7.450778 5.590924 4.823174 13.224964 9.102663 3.752194 2.520030 1.780702 0.000000 6.715473 7.294688 7.040048 8.246000 7.203167 8.465132 9.625610 7.791331 9.608305 10.579647 10.145917 4.859706 8.862222 7.542134 11.868622 11.482533 9.609113 8.416917 4.113047 4.620461 12.287174 9.415470 2.719694 3.431082 2.180909 1.104075 7.940836 6.341694 8.843186 9.875099 9.457002 10.532828 10.425370 9.608799 9.268574 6.878606 7.078375 12.640339 11.989337 10.502717 8.489515 4.850871 5.572039 13.331807 10.185900 2.511888 3.756722 1.780697 1.787672 0.000000 C23H24O2S 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 0 340.30989999999974 AuxInfo=1/0/N:26,9,21,22,15,16,17,18,10,11,13,14,23,24,19,20,25,6,7,8,12,4,5,2,3,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,25.1,26.3/rA:50S3OO1CCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s1s4;s2s4;s4;s5;s6;s7;s7;s1;s8;s8;s10;s11;s13;s14;s12;s12;s15s16;s17s18;s19;s20;s23s24;s25;s4;s5;s6;s9;s9;s9;s10;s11;s13;s14;s2;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2871552 0.1294630 0.1128509 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= 21736 NPrTT= 109428 LenC2= 18708 LenP2D= 56988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 8.16D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 299 299 300 300 300 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1437.20085908422 -1436.47614229992 0.724716784297 -1437.08574331544 -0.609601015517 -1437.69871805069 -0.612974735252 -1437.78877239586 -0.090054345173 -1437.80350573684 -0.014733340973 -1437.81366183171 -0.010156094877 -1437.81617534429 -0.002513512573 -1437.81655107819 -0.000375733906 -1437.81660350966 -0.000052431467 -1437.81661275495 -0.000009245291 -1437.81673263691 -0.000119881958 -1437.81674332276 -0.000010685849 -1437.81674085540 0.000002467355 -1437.81674385839 -0.000003002987 -1437.81674389172 -0.000000033332 -1437.81674389283 -0.000000001109 -1437.81674389322 -0.000000000385 -1437.81674389336 -0.000000000139 -1437.81674389331 0.000000000042 -1437.81674389 20 1.431251738961e+03 -8.265344585612e+03 2.945887917715e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322534 IEndB= 322534 NGot= 402653184 MDV= 402447463 LenX= 402447463 LenY= 402347166 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= 402652364 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= 760000000 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= 2.12D-14 1.00D-09 XBig12= 6.42D+02 8.29D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 3.22D+02 4.33D+00. 150 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 1.13D+00 1.10D-01. 150 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 4.85D-04 2.21D-03. 104 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 6.27D-08 1.74D-05. 11 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 7.77D-12 2.69D-07. 3 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 3.02D-15 6.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 718 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.211 -18.857 281.183 33.513 20.684 206.966 544.833 -52.067 612.204 90.791 92.008 426.645 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12334.900S 2018-04-14T14:22:32.000+02:00 -88.17541 -18.75904 -18.72884 -9.95470 -9.93632 -9.93577 -9.92538 -9.92337 -9.92061 -9.91398 -9.91260 -9.91246 -9.91229 -9.91193 -9.91188 -9.91120 -9.91088 -9.91083 -9.90915 -9.90415 -9.90376 -9.90279 -9.90175 -9.89844 -9.89697 -9.88509 -7.77216 -5.79309 -5.79028 -5.78518 -0.92655 -0.87381 -0.78996 -0.78753 -0.77528 -0.73779 -0.71710 -0.69813 -0.68431 -0.67948 -0.67122 -0.66697 -0.65928 -0.64026 -0.60443 -0.57668 -0.55856 -0.55776 -0.54998 -0.53936 -0.53234 -0.52231 -0.50561 -0.46773 -0.45813 -0.45135 -0.43291 -0.42602 -0.42515 -0.41434 -0.41040 -0.40541 -0.40037 -0.39616 -0.38405 -0.38291 -0.38175 -0.37814 -0.37633 -0.37163 -0.36957 -0.36699 -0.34894 -0.34247 -0.33677 -0.33220 -0.32984 -0.32335 -0.32057 -0.31740 -0.31158 -0.30765 -0.30580 -0.29992 -0.29907 -0.29725 -0.28633 -0.26580 -0.23813 -0.23538 -0.23235 -0.22889 -0.22489 -0.22058 -0.21116 -0.20005 -0.18469 -0.06877 -0.04932 -0.04548 -0.04277 -0.03707 -0.03362 -0.01791 -0.00282 0.00321 0.04681 0.08533 0.08746 0.09021 0.09149 0.09573 0.09717 0.10493 0.10823 0.11288 0.11562 0.12541 0.13077 0.13347 0.13529 0.13807 0.14056 0.14339 0.14668 0.14989 0.15381 0.15752 0.16194 0.16605 0.16720 0.17112 0.17623 0.18470 0.18643 0.19270 0.19659 0.20090 0.20682 0.20809 0.21753 0.22568 0.22879 0.23048 0.24035 0.24411 0.25346 0.25613 0.25768 0.26108 0.26943 0.27196 0.27697 0.28175 0.29178 0.30211 0.30394 0.30906 0.31233 0.31906 0.32526 0.32539 0.33125 0.33587 0.34324 0.34592 0.35469 0.35528 0.35713 0.36343 0.36662 0.36814 0.36982 0.37314 0.37599 0.37870 0.38060 0.38397 0.38938 0.39083 0.39952 0.40115 0.40838 0.41137 0.41484 0.41895 0.42133 0.42296 0.42777 0.43392 0.44016 0.45069 0.46046 0.46336 0.46934 0.48046 0.48500 0.49797 0.50004 0.50561 0.51149 0.52036 0.53367 0.54309 0.55597 0.57048 0.57431 0.58449 0.59019 0.60302 0.61148 0.61620 0.62124 0.62210 0.63258 0.63619 0.64466 0.64699 0.65382 0.65716 0.66727 0.67216 0.67684 0.69372 0.70670 0.71637 0.73575 0.74551 0.75123 0.76126 0.78429 0.79726 0.81234 0.82283 0.84034 0.86048 0.86710 0.87632 0.88162 0.88899 0.90276 0.90904 0.91967 0.92511 0.93581 0.94826 0.96345 0.97521 0.98461 0.99116 1.00658 1.00939 1.02076 1.03369 1.05108 1.05554 1.05602 1.08067 1.08768 1.09304 1.10269 1.10831 1.11636 1.12969 1.14682 1.15654 1.16608 1.17061 1.19922 1.20810 1.21403 1.23790 1.26183 1.27235 1.28488 1.31647 1.33144 1.34905 1.40576 1.42149 1.44576 1.47230 1.50942 1.52433 1.60694 1.72116 5.12036 5.19493 5.23072 7.53226 22.29521 22.30799 22.37872 22.50938 22.52971 22.54286 22.55459 22.56372 22.56859 22.57875 22.61096 22.62693 22.64180 22.65207 22.65689 22.68419 22.69055 22.69307 22.72118 22.72646 22.77594 22.78342 22.78899 41.47221 41.51414 191.79261 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.623982 -0.437206 -0.621948 -0.254413 -0.676139 -0.115926 0.479033 0.511565 -0.715902 -0.393666 -0.461868 -0.149789 -0.348575 -0.434985 -0.241183 -0.229248 -0.240432 -0.234994 -0.249071 -0.233870 -0.248279 -0.244465 -0.374061 -0.376717 0.445817 -0.803370 0.296735 0.345568 0.226721 0.235051 0.207991 0.247047 0.239902 0.282624 0.269041 0.251021 0.335638 0.224032 0.226527 0.229684 0.228580 0.300602 0.255437 0.226910 0.230263 0.236279 0.237392 0.239011 0.226162 0.227488 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 S O O C C C C C C C C C C C C C C C C C C C C C C C 0.623982 -0.101568 -0.621948 0.042322 -0.330571 0.110795 0.479033 0.511565 -0.025813 -0.153764 -0.179244 -0.149789 -0.079534 -0.183964 -0.017150 -0.002722 -0.010748 -0.006414 0.051532 0.021567 -0.021369 -0.014202 -0.137782 -0.139325 0.445817 -0.110709 0.00000 4.12313981e-01 1.04721462e+00 4.44292051e-01 3.41210582e+02 -1.88572138e+01 2.81182630e+02 3.35126145e+01 2.06844016e+01 2.06965528e+02 -31.6153 -4.4959 -0.0012 0.0011 0.0017 5.8970 7.6105 8.2627 20.9999 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 -31.4854 8.1803 20.9351 37.2573 46.0537 47.3507 52.0116 67.7106 77.8732 82.1806 101.4138 112.2232 138.5152 162.7227 182.3364 209.9314 227.3227 236.8809 248.1764 260.6114 275.6181 302.8885 323.5723 342.1939 346.5046 363.3448 405.6916 405.8581 407.4511 417.1856 423.6623 440.2985 481.5433 489.5105 502.6985 544.7829 575.6168 583.8303 611.1974 616.3406 627.1310 630.6333 677.8021 707.1029 712.9452 715.0324 752.8291 770.6756 779.1496 784.3239 788.0352 823.7424 844.8743 857.2257 857.8571 860.7330 864.0217 914.7960 926.3466 942.4658 958.9762 981.7236 985.2184 986.0778 986.6681 989.5602 991.4718 997.8205 999.2989 1000.5753 1004.4799 1016.8747 1028.2637 1034.1210 1047.5105 1051.9355 1075.0990 1082.5703 1091.1590 1115.6734 1116.4005 1158.6511 1172.1182 1172.8447 1182.5793 1192.5791 1193.3314 1201.8430 1210.9380 1216.7477 1247.1622 1267.2245 1295.4748 1297.1057 1312.7079 1333.0047 1352.9295 1362.7631 1373.2329 1373.5646 1382.5856 1386.4896 1392.5692 1395.7880 1397.3228 1440.6328 1446.6386 1467.9088 1471.2564 1472.2530 1473.4455 1476.3306 1481.5559 1484.8191 1583.9682 1588.0749 1589.0803 1601.6067 1606.7822 1611.7289 2859.1518 2977.2679 2978.9112 3037.5411 3053.3326 3058.8416 3078.0129 3087.7013 3101.1804 3116.6894 3119.5938 3120.3677 3120.9447 3124.3285 3128.5834 3132.5462 3137.8026 3141.1759 3143.5549 3148.2362 3153.2984 3160.3004 3165.7322 3531.7285 1.0176 5.2590 5.2137 5.0893 4.7262 3.9065 3.9987 3.1857 5.3014 4.0164 5.7903 4.5397 4.6965 5.6758 5.0600 4.5919 1.2273 5.5374 4.6821 4.5634 3.8887 5.3510 2.7709 4.1076 3.7615 1.5035 2.8939 3.0282 2.9263 4.5157 3.7107 3.4325 3.6045 3.5860 2.9036 4.2008 5.0210 5.6368 5.8699 6.3868 6.9240 4.8726 4.5621 1.7292 1.7164 2.8644 4.1137 2.0211 4.6226 10.3552 2.4957 1.3565 2.7350 1.9334 1.5534 1.2899 1.3273 1.8962 1.4152 1.7035 1.3256 1.3816 1.4267 1.8024 2.9440 4.8103 1.3456 1.5029 2.9591 2.0719 2.2544 1.5597 2.1772 2.0793 1.5799 2.5328 1.6310 1.6588 2.7266 1.3114 1.8887 1.2624 1.0575 1.0601 1.1568 1.1253 1.1194 1.9786 1.3538 2.8914 2.0335 1.7028 1.2733 1.4120 1.4955 1.2480 1.2795 2.1142 5.1354 1.3580 4.6776 1.2240 3.2719 2.3168 1.2228 2.1475 2.0044 1.0510 1.0934 1.0495 1.0549 2.3852 2.2725 2.2757 5.7624 6.6744 5.8578 6.0959 5.9788 5.9655 1.0816 1.0386 1.0388 1.0856 1.0849 1.0950 1.0963 1.0999 1.0995 1.0865 1.0873 1.0874 1.0859 1.0879 1.0876 1.0916 1.0961 1.0926 1.0960 1.0969 1.0958 1.1014 1.1010 1.0656 0.0006 0.0002 0.0013 0.0042 0.0059 0.0052 0.0064 0.0086 0.0189 0.0160 0.0351 0.0337 0.0531 0.0885 0.0991 0.1192 0.0374 0.1831 0.1699 0.1826 0.1740 0.2892 0.1709 0.2834 0.2661 0.1169 0.2806 0.2939 0.2862 0.4631 0.3924 0.3921 0.4925 0.5063 0.4323 0.7346 0.9802 1.1320 1.2920 1.4295 1.6044 1.1417 1.2349 0.5094 0.5140 0.8628 1.3736 0.7073 1.6534 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2.8781 11.9097 0.7062 28.8568 38.6818 45.3858 20.1626 4.8965 3.3765 4.8620 0.5082 5.4074 0.1080 3.5519 2.5191 0.1893 1.8216 0.4826 1.2731 0.2610 3.2717 1.4899 1.5861 12.1630 25.0692 52.0087 3.0810 2.2754 22.8706 6.3177 16.7383 10.3914 1.3886 12.7076 68.7711 5.2433 0.1419 0.1511 12.4729 1.3719 0.1557 3.0948 6.1152 3.9964 2.8226 6.8740 2.6896 10.3519 3.5219 4.9847 20.6973 4.2523 0.2154 18.2187 2.0506 19.0742 5.3402 0.4519 12.2241 6.8279 12.2743 11.1388 14.2762 9.3501 12.9137 44.0582 15.1673 19.8986 1.1733 0.8604 1.9879 1.7595 2.6323 8.0710 23.5656 37.9068 19.0358 8.9199 9.8324 20.0576 29.6859 15.9666 23.1649 1.2553 7.9686 2.5086 2.6663 9.4559 0.8778 8.7506 26.4045 19.7794 33.2147 9.5691 30.1434 32.1644 16.5274 5.7070 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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