Gaussian 09 GINC-KIMIK2019 CBGUSER 000266074 EM64L-G09RevD.01 4-Mar-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 372.3335999999997 0 1 AuxInfo=1/0/N:23,24,25,26,9,10,15,17,16,18,19,21,20,22,11,12,13,14,7,8,3,4,5,6,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:50SSO1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s9;s9;s10;s1;s2;s11;s12;s11;s12;s13s15;s14s16;s13s17;s14s18;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14396.inp" -scrdir="/scratch/" chk=000266074.chk nprocshared=4 mem=7GB #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 000266074 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 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 1 1 1 1 2 2 2 2 7 7 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 3 4 7 13 5 6 8 14 23 24 25 26 10 11 27 28 12 29 30 15 17 16 18 19 21 20 22 19 31 20 32 21 33 22 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 1.4486 1.4493 1.7251 1.7402 1.4486 1.4493 1.7251 1.7402 1.4797 1.4797 1.4797 1.4797 1.5382 1.5049 1.1107 1.1108 1.5049 1.1107 1.1108 1.4044 1.4047 1.4044 1.4047 1.3974 1.3972 1.3973 1.3972 1.396 1.0888 1.3961 1.0888 1.3962 1.0885 1.3962 1.0885 1.0961 1.0961 1.096 1.096 1.1083 1.1052 1.1011 1.1084 1.1012 1.1051 1.1052 1.1011 1.1083 1.1084 1.1012 1.1051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A89 A90 3 3 3 4 4 7 5 5 5 6 6 8 1 1 23 2 2 25 10 10 10 11 11 27 9 9 9 12 12 29 9 9 15 10 10 16 1 1 19 2 2 20 11 11 19 12 12 20 11 11 21 12 12 22 13 13 15 14 14 16 13 13 17 14 14 18 7 7 7 39 39 40 7 7 7 42 42 43 8 8 8 45 45 46 8 8 8 48 48 49 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 4 7 13 7 13 13 6 8 14 8 14 14 23 24 24 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 15 17 17 16 18 18 19 21 21 20 22 22 19 31 31 20 32 32 21 33 33 22 34 34 15 35 35 16 36 36 17 37 37 18 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 121.4416 106.5676 108.0569 106.5653 107.8612 105.2536 121.4417 106.5683 108.0566 106.5661 107.86 105.2536 115.7369 115.7679 114.3829 115.7372 115.7696 114.3832 111.7706 109.9041 109.2182 110.615 110.1693 104.9359 111.7738 109.8984 109.2206 110.6263 110.1575 104.9361 120.2973 120.0931 119.6088 120.3008 120.0898 119.6086 119.9397 120.1379 119.8983 119.9396 120.138 119.8982 120.0115 119.9819 120.0062 120.0111 119.9852 120.0033 120.0078 120.1587 119.8291 120.0081 120.1565 119.831 120.2363 120.0003 119.7574 120.2367 120.0005 119.7567 120.2251 120.0795 119.6889 120.2251 120.0794 119.689 109.2114 109.5703 114.3059 106.331 109.2113 107.905 109.2358 114.3173 109.5483 109.1914 106.3357 107.9056 109.5707 114.3059 109.2113 107.9045 106.3312 109.2113 109.2367 114.3173 109.5477 109.192 106.3354 107.905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 13 13 3 3 4 4 7 7 5 5 6 6 14 14 5 5 6 6 8 8 1 1 1 24 24 24 1 1 1 23 23 23 2 2 2 26 26 26 2 2 2 25 25 25 11 11 11 27 27 27 28 28 28 10 10 27 27 28 28 9 9 29 29 30 30 9 9 17 17 9 9 15 15 10 10 18 18 10 10 16 16 1 1 21 21 1 1 19 19 2 2 22 22 2 2 20 20 11 11 31 31 12 12 32 32 11 11 33 33 12 12 34 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 7 7 7 13 13 13 13 13 13 8 8 8 8 8 8 14 14 14 14 14 14 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 24 23 24 23 24 19 21 19 21 19 21 25 26 25 26 25 26 20 22 20 22 20 22 39 40 41 39 40 41 42 43 44 42 43 44 45 46 47 45 46 47 48 49 50 48 49 50 12 29 30 12 29 30 12 29 30 15 17 15 17 15 17 16 18 16 18 16 18 19 31 19 31 21 33 21 33 20 32 20 32 22 34 22 34 15 35 15 35 17 37 17 37 16 36 16 36 18 38 18 38 13 35 13 35 14 36 14 36 13 37 13 37 14 38 14 38 176.7599 -45.3718 45.743 -176.3887 -68.6374 69.2309 -153.8225 24.3893 -20.8623 157.3495 92.6134 -89.1748 176.7625 -45.3664 45.7446 -176.3842 -68.6349 69.2363 -153.8006 24.4085 -20.8414 157.3678 92.6346 -89.1562 -48.2768 -164.3745 74.3884 173.2746 57.1769 -64.0603 47.914 -74.7518 164.0187 -173.6506 63.6836 -57.5459 -164.3773 74.3858 -48.2793 57.1706 -64.0663 173.2687 47.9067 -74.7604 164.0113 -173.6551 63.6778 -57.5505 77.2944 -45.9358 -160.5485 -45.9232 -169.1533 76.234 -160.5374 76.2325 -38.3802 -91.9299 88.3895 30.8838 -148.7969 146.4489 -33.2318 -92.2405 88.0788 30.5762 -149.1045 146.1413 -33.5395 -179.4842 0.2824 0.198 179.9646 179.4116 0.1766 -0.2712 -179.5062 -179.484 0.2793 0.1983 179.9615 179.4126 0.1793 -0.2703 -179.5037 179.4265 0.3229 1.2104 -177.8932 -179.4965 -0.4227 -1.2839 177.7898 179.4256 0.3201 1.2121 -177.8934 -179.4944 -0.421 -1.2845 177.7889 -0.6691 178.4368 179.5644 -1.3298 -0.6706 178.437 179.5661 -1.3262 0.8159 -178.2615 -179.9465 0.9761 0.8152 -178.2618 -179.9489 0.9741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 268 300 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= 22578 NPrTT= 112244 LenC2= 18351 LenP2D= 54798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.36D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00337 0.00526 0.00636 0.00637 0.00665 0.00701 0.00736 0.00962 0.00969 0.01163 0.01433 0.01494 0.01701 0.01729 0.01768 0.02044 0.02078 0.02083 0.02092 0.02094 0.02112 0.02115 0.02128 0.02133 0.02134 0.02147 0.02288 0.02304 0.02664 0.02881 0.04076 0.04642 0.05459 0.05534 0.06905 0.06906 0.06916 0.06989 0.07607 0.07723 0.07730 0.07765 0.09313 0.09583 0.09620 0.09725 0.10555 0.10628 0.12427 0.12790 0.12866 0.13804 0.13860 0.14595 0.15597 0.15936 0.15987 0.15990 0.15993 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16010 0.16022 0.16066 0.16129 0.16650 0.17338 0.17517 0.17679 0.18448 0.18791 0.19544 0.19626 0.21930 0.21969 0.21999 0.22260 0.22987 0.23448 0.23696 0.23998 0.24989 0.24994 0.25006 0.25317 0.27509 0.28968 0.29661 0.31458 0.31875 0.32342 0.32514 0.32525 0.32544 0.32589 0.32776 0.32786 0.32800 0.32964 0.33040 0.33116 0.33122 0.33127 0.33175 0.33555 0.33565 0.33569 0.33620 0.34118 0.34133 0.34147 0.34188 0.34601 0.34616 0.34920 0.34951 0.34959 0.34988 0.35030 0.37569 0.41479 0.41619 0.41822 0.42337 0.45167 0.45487 0.45538 0.46110 0.46211 0.46267 0.46299 0.49326 0.52197 0.96260 0.96445 0.96570 RFO step: Lambda=-3.37017472D-07. 1 2 3 0.00208332 0.00000203 0.00000000 0.00000089 0.00000002 0.00000002 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 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 A89 A90 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 3.07177 3.07245 3.58723 3.58555 3.07178 3.07247 3.58714 3.58577 2.79501 2.79593 2.79489 2.79583 2.96278 2.87311 2.08950 2.09152 2.87318 2.08951 2.09150 2.68200 2.68486 2.68201 2.68485 2.65376 2.65635 2.65377 2.65632 2.66907 2.07096 2.66907 2.07096 2.66813 2.07253 2.66816 2.07252 2.06917 2.06917 2.06941 2.06940 2.08389 2.08858 2.10756 2.08356 2.10554 2.08832 2.08860 2.10753 2.08391 2.08357 2.10554 2.08833 2.16121 1.83332 1.86885 1.83205 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-0.00021 -0.00026 -0.00001 -0.00006 0.00032 0.00015 0.00012 -0.00005 0.00012 0.00000 0.00011 -0.00001 -0.00003 -0.00009 -0.00002 -0.00008 0.00029 0.00036 -0.00002 0.00004 -0.00018 -0.00032 0.00013 -0.00001 -0.00002 0.00014 -0.00012 0.00005 0.00011 -0.00011 0.00020 -0.00001 -0.00004 -0.00011 0.00001 -0.00006 -0.00005 -0.00022 0.00007 -0.00010 -0.00018 -0.00004 -0.00001 0.00013 -0.00013 0.00008 -0.00007 0.00014 3.07176 3.07247 3.58759 3.58588 3.07178 3.07248 3.58746 3.58610 2.79515 2.79600 2.79501 2.79590 2.96324 2.87303 2.08950 2.09151 2.87309 2.08951 2.09149 2.68206 2.68478 2.68206 2.68478 2.65380 2.65634 2.65381 2.65632 2.66903 2.07097 2.66904 2.07097 2.66820 2.07253 2.66822 2.07252 2.06917 2.06917 2.06942 2.06942 2.08391 2.08858 2.10756 2.08360 2.10551 2.08831 2.08860 2.10752 2.08394 2.08360 2.10551 2.08832 2.16139 1.83339 1.86899 1.83176 1.86787 1.88689 2.16140 1.83298 1.86858 1.83166 1.86772 1.88823 1.93684 1.93679 2.02177 1.93759 1.93703 2.02206 1.96797 1.89874 1.88190 1.91954 1.92415 1.86845 1.96792 1.89875 1.88193 1.91947 1.92423 1.86847 2.10572 2.10302 2.07418 2.10571 2.10304 2.07418 2.06420 2.06806 2.15082 2.06426 2.06799 2.15083 2.11445 2.08502 2.08371 2.11444 2.08504 2.08369 2.11364 2.08858 2.08087 2.11365 2.08859 2.08085 2.05640 2.09872 2.12750 2.05641 2.09872 2.12749 2.05645 2.09909 2.12701 2.05645 2.09905 2.12705 1.89903 1.87189 1.99128 1.88428 1.91987 1.89418 1.90028 1.99056 1.87255 1.91952 1.88332 1.89429 1.87184 1.99136 1.89909 1.89406 1.88416 1.92000 1.90027 1.99059 1.87257 1.91960 1.88323 1.89424 -3.13110 -0.85694 0.84895 3.12311 -1.14005 1.13411 -2.74021 0.38703 -0.38933 2.73791 1.57562 -1.58033 -3.13339 -0.85801 0.84696 3.12233 -1.14241 1.13297 -2.74037 0.38591 -0.38988 2.73640 1.57550 -1.58141 -0.80272 -2.83677 1.34814 -3.03143 1.21770 -0.88057 0.79883 -1.35201 2.83276 3.02757 0.87673 -1.22169 -2.83383 1.35121 -0.79992 1.21937 -0.87877 -3.02990 0.79776 -1.35320 2.83160 3.02802 0.87706 -1.22133 1.05016 -1.08401 -3.10466 -1.08412 3.06491 1.04425 -3.10474 1.04428 -0.97638 -1.78054 1.33608 0.34200 -2.82456 2.39838 -0.76818 -1.77916 1.33746 0.34331 -2.82325 2.39971 -0.76685 3.09938 -0.04787 -0.01766 3.11828 -3.09723 0.05897 0.01985 -3.10714 3.09972 -0.04773 -0.01731 3.11843 -3.09752 0.05889 0.01954 -3.10723 -3.13027 0.04664 0.02641 -3.07987 3.13240 -0.04671 -0.02431 3.07976 -3.13146 0.04575 0.02622 -3.07976 3.13364 -0.04571 -0.02408 3.07976 -0.00465 3.10101 -3.14059 -0.03493 -0.00476 3.10060 -3.14050 -0.03514 0.00038 -3.10305 3.12743 0.02400 0.00040 -3.10279 3.12724 0.02404 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000024 0.009344 0.002083 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.047821e-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 1 1 1 1 2 2 2 2 7 7 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 3 4 7 13 5 6 8 14 23 24 25 26 10 11 27 28 12 29 30 15 17 16 18 19 21 20 22 19 31 20 32 21 33 22 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 1.6255 1.6259 1.8983 1.8974 1.6255 1.6259 1.8982 1.8975 1.4791 1.4795 1.479 1.4795 1.5678 1.5204 1.1057 1.1068 1.5204 1.1057 1.1068 1.4193 1.4208 1.4193 1.4208 1.4043 1.4057 1.4043 1.4057 1.4124 1.0959 1.4124 1.0959 1.4119 1.0967 1.4119 1.0967 1.095 1.095 1.0951 1.0951 1.1027 1.1052 1.1153 1.1026 1.1142 1.1051 1.1052 1.1153 1.1028 1.1026 1.1142 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A89 A90 3 3 3 4 4 7 5 5 5 6 6 8 1 1 23 2 2 25 10 10 10 11 11 27 9 9 9 12 12 29 9 9 15 10 10 16 1 1 19 2 2 20 11 11 19 12 12 20 11 11 21 12 12 22 13 13 15 14 14 16 13 13 17 14 14 18 7 7 7 39 39 40 7 7 7 42 42 43 8 8 8 45 45 46 8 8 8 48 48 49 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 4 7 13 7 13 13 6 8 14 8 14 14 23 24 24 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 15 17 17 16 18 18 19 21 21 20 22 22 19 31 31 20 32 32 21 33 33 22 34 34 15 35 35 16 36 36 17 37 37 18 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 123.828 105.0416 107.0774 104.9688 107.0276 108.1111 123.8289 105.0197 107.0568 104.9616 107.0191 108.1835 110.9853 110.9604 115.8433 111.0248 110.9731 115.8578 112.7245 108.7817 107.8508 109.987 110.2553 107.0549 112.7139 108.7883 107.8495 109.9863 110.2608 107.056 120.6542 120.4896 118.8414 120.6551 120.4887 118.8411 118.2792 118.4816 123.2335 118.2812 118.4786 123.2339 121.1476 119.4676 119.3841 121.1471 119.4686 119.3834 121.1038 119.6684 119.2224 121.1046 119.6685 119.2214 117.8244 120.2523 121.8913 117.8248 120.2515 121.8914 117.8249 120.2646 121.8745 117.8244 120.2631 121.8762 108.8094 107.2425 114.1055 107.9666 109.9941 108.5218 108.8771 114.0652 107.2792 109.9759 107.915 108.5264 107.2404 114.1088 108.8122 108.5151 107.961 110.0016 108.876 114.0659 107.2812 109.9811 107.9104 108.5238 -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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 3 3 4 4 13 13 3 3 4 4 7 7 5 5 6 6 14 14 5 5 6 6 8 8 1 1 1 24 24 24 1 1 1 23 23 23 2 2 2 26 26 26 2 2 2 25 25 25 11 11 11 27 27 27 28 28 28 10 10 27 27 28 28 9 9 29 29 30 30 9 9 17 17 9 9 15 15 10 10 18 18 10 10 16 16 1 1 21 21 1 1 19 19 2 2 22 22 2 2 20 20 11 11 31 31 12 12 32 32 11 11 33 33 12 12 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 7 7 7 13 13 13 13 13 13 8 8 8 8 8 8 14 14 14 14 14 14 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 23 24 23 24 23 24 19 21 19 21 19 21 25 26 25 26 25 26 20 22 20 22 20 22 39 40 41 39 40 41 42 43 44 42 43 44 45 46 47 45 46 47 48 49 50 48 49 50 12 29 30 12 29 30 12 29 30 15 17 15 17 15 17 16 18 16 18 16 18 19 31 19 31 21 33 21 33 20 32 20 32 22 34 22 34 15 35 15 35 17 37 17 37 16 36 16 36 18 38 18 38 13 35 13 35 14 36 14 36 13 37 13 37 14 38 14 -179.4309 -49.1229 48.614 178.922 -65.3627 64.9453 -156.9767 22.184 -22.2953 156.8654 90.3101 -90.5293 -179.5525 -49.1816 48.5088 178.8797 -65.4864 64.8845 -156.9999 22.1175 -22.3388 156.7786 90.288 -90.5946 -46.0124 -162.5581 77.2261 -173.71 69.7443 -50.4715 45.9 -77.3378 162.4398 173.6099 50.3721 -69.8502 -162.3903 77.4017 -45.8508 69.8459 -50.3621 -173.6147 45.8287 -77.4156 162.3636 173.6182 50.3739 -69.8469 60.1886 -62.0735 -177.8609 -62.0768 175.6612 59.8738 -177.86 59.8779 -55.9095 -102.0271 76.554 19.5575 -161.8614 137.3892 -44.0298 -101.9397 76.629 19.6457 -161.7856 137.4816 -43.9497 177.593 -2.7281 -1.0111 178.6678 -177.4765 3.3702 1.13 -178.0233 177.5939 -2.7349 -0.998 178.6731 -177.4735 3.3792 1.1209 -178.0264 -179.3676 2.6519 1.5145 -176.4661 179.4835 -2.6583 -1.4002 176.458 -179.4184 2.6127 1.5091 -176.4598 179.5382 -2.6127 -1.391 176.458 -0.2639 177.6815 -179.9431 -1.9977 -0.27 177.6636 -179.9414 -2.0078 0.0323 -177.7893 179.1893 1.3677 0.0306 -177.7816 179.1817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 372.3335999999997 AuxInfo=1/0/N:23,24,25,26,9,10,15,17,16,18,19,21,20,22,11,12,13,14,7,8,3,4,5,6,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:50SSO1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s9;s9;s10;s1;s2;s11;s12;s11;s12;s13s15;s14s16;s13s17;s14s18;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.284728 0.000000 1.448598 10.591503 0.000000 1.449282 9.190696 2.527667 0.000000 10.590504 1.448590 11.863143 10.516820 0.000000 9.195174 1.449281 10.522669 9.135524 2.527661 0.000000 1.725096 9.050006 2.549419 2.549902 10.418503 8.699408 0.000000 9.044968 1.725088 10.413765 8.690042 2.549419 2.549907 8.982934 0.000000 6.047108 6.777751 6.635870 6.630623 7.448545 7.445986 6.726345 7.101470 0.000000 6.777683 6.047114 7.449750 7.444694 6.635839 6.630614 7.101363 6.726371 1.538222 0.000000 4.542288 7.002493 5.174689 5.168946 7.915602 7.466106 5.278270 7.164784 1.504857 2.519485 0.000000 7.002354 4.542299 7.916693 7.463691 5.174681 5.168924 7.166186 5.278300 2.519529 1.504852 3.177062 0.000000 1.740187 8.184688 2.586388 2.583744 9.392242 8.276747 2.753871 8.074445 4.307057 5.084569 2.802205 5.402156 0.000000 8.184570 1.740194 9.393210 8.272776 2.586385 2.583731 8.078332 2.753871 5.084619 4.307056 5.402229 2.802209 6.895332 0.000000 4.022454 6.372476 4.971691 4.305402 7.416892 6.804388 4.781308 6.266879 2.523776 3.373094 1.404428 3.429267 2.422021 4.960036 0.000000 6.376669 4.022468 7.422495 6.805988 4.971633 4.305337 6.272197 4.781481 3.375959 2.523806 3.433364 1.404417 4.964480 2.422027 3.327097 0.000000 4.024304 8.156398 4.323325 4.977770 9.121600 8.464017 4.757308 8.389924 2.521448 3.338710 1.404724 4.248732 2.421960 6.559855 2.427988 4.358137 0.000000 8.152910 4.024303 9.118989 8.457611 4.323361 4.977787 8.389656 4.757182 3.335909 2.521417 4.245488 1.404741 6.556428 2.421954 4.350772 2.427990 5.450137 0.000000 2.721775 7.046792 3.832592 2.924709 8.237345 7.264728 3.574974 6.802773 3.805414 4.594861 2.425418 4.616202 1.397352 5.816243 1.396038 4.186727 2.796760 5.604515 0.000000 7.050618 2.721770 8.242455 7.265235 3.832501 2.924608 6.809273 3.575174 4.596984 3.805441 4.619305 2.425417 5.820097 1.397338 4.185786 1.396053 5.611034 2.796751 4.882540 0.000000 2.724347 8.688710 2.946493 3.843147 9.795807 8.833991 3.543513 8.791450 3.804094 4.570463 2.425810 5.252245 1.397229 7.225089 2.796936 5.043142 1.396246 6.492573 2.418937 6.145105 0.000000 8.685467 2.724362 9.793435 8.827044 2.946575 3.843197 8.792435 3.543337 4.568427 3.804064 5.249667 2.425816 7.222031 1.397237 5.035995 2.796942 6.493259 1.396231 6.138513 2.418930 7.377677 0.000000 2.717061 7.939016 3.890028 2.975750 9.350465 7.475580 1.479711 7.838017 6.790879 6.987535 5.440097 6.742305 3.308821 7.166921 4.696095 5.659239 5.266455 7.865981 3.578661 5.921249 4.298202 8.050202 0.000000 2.717534 9.508975 2.973281 3.890704 10.827186 9.101114 1.479730 9.692587 6.803626 7.001363 5.452796 7.241213 3.315899 8.424061 5.310736 6.384641 4.670539 8.570297 4.346103 7.076693 3.539614 9.091278 2.487368 0.000000 7.933835 2.717057 9.345467 7.466598 3.890027 2.975775 7.836878 1.479710 6.988918 6.790888 6.741959 5.440094 7.163317 3.308794 5.655683 4.696317 7.866414 5.266249 5.915837 3.578939 8.049146 4.297952 6.638289 8.673716 0.000000 9.499422 2.717551 10.817412 9.087193 2.973277 3.890717 9.688530 1.479728 7.000298 6.803768 7.237432 5.452954 8.416236 3.315985 6.376911 5.311063 8.567368 4.670468 7.066960 4.346429 9.086374 3.539453 8.671512 10.449963 2.487370 0.000000 6.519245 6.473578 7.203442 6.884846 7.054497 7.317056 7.308864 6.621350 1.110722 2.182467 2.162246 2.671462 4.811852 4.862934 2.677788 3.647663 3.388327 3.048090 4.046591 4.642260 4.546339 4.190306 7.262621 7.567812 6.595864 6.317208 0.000000 6.510230 7.812669 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7.749658 4.616684 4.528871 3.194364 8.021938 3.768318 3.187820 2.589113 1.815622 0.000000 3.742591 7.937669 4.012996 4.875218 9.549859 7.369412 2.093219 7.609014 7.893562 7.875111 6.609956 7.445207 4.552900 7.396684 6.409467 6.292074 5.883420 8.430634 5.447522 6.259596 4.808598 8.426073 2.816477 1.105092 6.234859 8.425667 8.589782 8.483531 7.425467 8.953011 7.240695 5.644090 6.402369 9.375573 5.669934 5.628135 4.543271 9.356192 3.802592 2.675478 3.191500 1.785077 1.801429 0.000000 6.526180 3.742628 8.070346 6.185790 4.873945 4.008370 5.660388 2.092349 8.000427 7.907966 7.213893 6.622447 6.417555 4.560768 6.154250 5.888583 7.799140 6.427243 5.693140 4.811369 7.456358 5.462788 4.188132 6.399497 1.105240 2.815992 7.909261 9.070935 8.292151 8.731285 5.954551 6.399352 8.737494 7.266507 5.117860 4.538471 8.179321 5.687395 4.016388 4.087889 3.750737 7.447414 6.184168 6.458255 0.000000 5.458157 3.198461 6.972345 5.417654 4.558229 3.645498 4.795601 2.186027 6.250316 6.142811 5.477108 4.912622 4.963458 3.252027 4.525333 4.181426 6.077070 4.890898 4.220919 3.277616 5.867917 4.151798 3.471224 5.366918 1.115256 2.781188 6.244851 7.315973 6.505026 7.009516 4.415222 4.686986 6.986898 5.784647 3.889461 3.184124 6.656070 4.641199 3.525907 3.738333 2.647948 6.369676 4.930965 5.645115 1.802276 0.000000 6.684846 2.825058 8.088476 6.777007 4.291807 2.516213 5.572005 2.110772 7.617170 7.209588 6.937660 5.852977 6.392938 3.648340 6.168936 4.870391 7.397882 5.837603 5.869055 3.636914 7.160771 4.867436 4.223502 5.898025 1.102758 3.431339 7.699032 8.678272 7.443009 8.020897 6.115696 5.300891 8.194716 6.821702 5.608543 3.087561 7.810762 5.282496 4.508496 4.009860 3.532565 6.985332 5.475230 5.846484 1.785867 1.816923 0.000000 8.773129 2.825145 10.326345 8.445396 2.524584 4.295218 8.473363 2.111885 7.418584 7.193507 7.322670 5.838562 7.894348 3.636669 6.396307 5.819394 8.427221 4.860657 6.727798 4.850729 8.699435 3.628954 7.170464 9.063047 3.431642 1.102578 6.908814 8.493193 7.965256 7.599041 5.647114 6.799049 9.246715 5.296384 6.344155 5.265275 9.677620 3.087221 6.981695 7.438667 6.366508 10.017224 8.501071 9.388280 3.802557 3.769162 4.211928 0.000000 7.045990 3.196895 8.599961 6.706431 3.655254 4.552407 6.932027 2.185126 6.102381 6.131448 5.777777 4.902022 6.150813 3.243003 4.716379 4.870046 6.852260 4.182720 4.947307 4.131562 7.031620 3.281019 5.717756 7.610158 2.780274 1.114203 5.649007 7.181931 6.874880 6.714561 4.014367 5.753994 7.752737 4.701139 4.532470 4.616517 8.023908 3.200251 5.468617 6.172965 4.925208 8.500956 7.093087 8.064501 3.189325 2.588703 3.768048 1.815684 0.000000 7.943987 3.742483 9.556179 7.376101 4.012291 4.875012 7.611714 2.093207 7.880776 7.898408 7.451695 6.614104 7.403881 4.554600 6.300011 6.412418 8.436618 5.887664 6.267938 5.449203 8.432360 4.811719 6.235423 8.428853 2.816631 1.105099 7.430915 8.958741 8.594712 8.487825 5.652782 7.243495 9.380895 6.407231 5.637547 5.670530 9.362052 4.546201 5.847500 6.454364 5.647710 9.392737 8.069579 8.717758 2.676604 3.190507 3.803097 1.785034 1.801404 0.000000 0.2396642 0.1065567 0.0851844 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 299 299 299 300 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 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= 22578 NPrTT= 112244 LenC2= 18859 LenP2D= 56168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 7.59D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 308 308 308 309 309 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1903.75662902809 -1903.66095786100 0.095671167087 -1904.43162575715 -0.770667896144 -1904.55358268032 -0.121956923178 -1904.74865352306 -0.195070842734 -1904.75899167708 -0.010338154024 -1904.76013367342 -0.001141996342 -1904.76047467399 -0.000341000565 -1904.76048266243 -0.000007988441 -1904.76033403144 0.000148630992 -1904.76034465109 -0.000010619653 -1904.76033922011 0.000005430978 -1904.76034634203 -0.000007121917 -1904.76034651925 -0.000000177217 -1904.76034652590 -0.000000006650 -1904.76034652597 -0.000000000078 -1904.76034652600 -0.000000000029 -1904.76034652604 -0.000000000033 -1904.76034653 18 1.900458316889e+03 -9.973320452552e+03 3.418373354808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 939524096 MDV= 939308571 LenX= 939308571 LenY= 939203154 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. -7.49270885e-03 -2.07803423e+00 1.75902041e-04 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 7 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 0.076203845 -0.018446424 -0.075040666 -0.076564697 -0.017650235 0.074884150 -0.162488948 -0.077314097 -0.017759789 0.034371787 0.119100826 0.130403362 0.162180178 -0.077717583 0.018928530 -0.033510856 0.118244162 -0.131407160 0.015120656 0.021608163 -0.048629115 -0.015213101 0.022020039 0.048416132 -0.004436945 -0.011300208 0.012131703 0.004400067 -0.011376584 -0.012071644 0.006586975 -0.008582208 0.005415842 -0.006609562 -0.008558539 -0.005404090 0.036103074 -0.038557615 0.004764028 -0.036195314 -0.038469920 -0.004606773 0.000691904 0.001074379 0.000925926 -0.000662495 0.001059222 -0.000930638 -0.000533111 -0.000115333 -0.000854058 0.000523002 -0.000112317 0.000853679 0.006266377 0.016608804 0.006004391 -0.006182322 0.016599204 -0.006162782 -0.014406503 -0.005098363 -0.011493944 0.014341170 -0.005068409 0.011589698 -0.005254051 0.012086249 0.007076720 -0.014577882 0.002355169 -0.000224897 0.005323606 0.012013212 -0.007138947 0.014591118 0.002311684 0.000254505 0.000045128 0.001115977 -0.003226684 -0.000238328 0.002325002 -0.002412837 -0.000027626 0.001139992 0.003216599 0.000231877 0.002321924 0.002410894 0.002916638 0.000206235 0.002701271 -0.002933308 0.000194467 -0.002711982 -0.000977019 -0.004623414 -0.001189564 0.000961225 -0.004623027 0.001234583 -0.001894403 0.000279968 0.000184037 0.001894612 0.000273176 -0.000174253 -0.000977005 0.001130689 0.001286695 0.000983206 0.001122186 -0.001295447 -0.000133341 -0.003342715 -0.001717019 -0.002936889 -0.002183346 -0.000227312 0.005338380 -0.005960089 -0.000851155 0.003592458 0.000486834 0.001080834 0.006222714 -0.004746798 -0.000184361 0.001161426 0.001939372 0.002823281 0.002929934 -0.002190873 0.000251725 -0.005363495 -0.005938263 0.000870931 0.000113089 -0.003330251 0.001744392 -0.003589197 0.000493505 -0.001101867 -0.006239807 -0.004723850 0.000206494 -0.001148241 0.001920016 -0.002843417 0.162488948 0.033581140 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1904.89558741480 -1904.89632314755 -0.000735732754 -1904.89630893326 0.000014214289 -1904.89632901128 -0.000020078014 -1904.89633039699 -0.000001385713 -1904.89639335109 -0.000062954101 -1904.89639831101 -0.000004959924 -1904.89639564177 0.000002669248 -1904.89639861364 -0.000002971877 -1904.89639871145 -0.000000097811 -1904.89639872099 -0.000000009539 -1904.89639872098 0.000000000015 -1904.89639872126 -0.000000000278 -1904.89639872124 0.000000000018 -1904.89639872 14 1.897363871489e+03 -9.943338957445e+03 3.405947106140e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 939524096 MDV= 939308571 LenX= 939308571 LenY= 939203154 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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0.39735 0.85439 0.88035 0.83284 -0.06593 -0.11413 -0.05313 1.17446 0.81391 0.74583 0.61338 0.85642 0.81837 0.89231 0.06352 0.02615 0.10625 1.17446 0.81391 0.74585 0.61348 0.85627 0.81814 0.89261 0.06286 0.02731 0.10546 1.17440 0.81400 0.75361 0.56264 0.87133 0.88131 0.85535 0.21874 0.06213 0.20105 1.17440 0.81400 0.75362 0.56259 0.87164 0.88075 0.85561 0.21848 0.06299 0.20026 1.17439 0.81401 0.75047 0.57326 0.86134 0.90283 0.84806 0.09651 0.18242 0.19805 1.17439 0.81401 0.75048 0.57322 0.86157 0.90217 0.84847 0.09609 0.18240 0.19858 1.17439 0.81401 0.75474 0.54458 0.84419 0.91814 0.85116 0.03707 0.13940 0.15886 1.17439 0.81401 0.75474 0.54459 0.84447 0.91722 0.85179 0.03640 0.13951 0.15949 1.17439 0.81402 0.75438 0.54753 0.89080 0.87651 0.84600 0.19332 -0.02783 0.17107 1.17439 0.81402 0.75439 0.54752 0.89118 0.87594 0.84618 0.19312 -0.02653 0.17000 1.17426 0.81438 0.73396 0.70029 0.80150 0.92279 0.96138 0.08801 0.19264 0.22617 1.17426 0.81439 0.73419 0.69826 0.96959 0.93202 0.78440 0.22053 0.20833 0.08265 1.17426 0.81438 0.73397 0.70025 0.80206 0.92233 0.96129 0.08833 0.19254 0.22581 1.17426 0.81439 0.73420 0.69821 0.96946 0.93288 0.78368 0.22031 0.20914 0.08195 0.51403 0.25976 0.51137 0.25663 0.51403 0.25976 0.51138 0.25663 0.51440 0.23994 0.51440 0.23996 0.51433 0.23821 0.51433 0.23822 0.50738 0.20823 0.50738 0.20834 0.50711 0.20703 0.50710 0.20702 0.50567 0.21712 0.50630 0.24138 0.50890 0.28805 0.50560 0.21626 0.50894 0.28626 0.50631 0.24121 0.50629 0.24130 0.50892 0.28814 0.50565 0.21718 0.50560 0.21632 0.50894 0.28630 0.50631 0.24121 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 N 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 0.983437 0.983289 -0.533616 -0.535321 -0.533641 -0.535376 -0.235916 -0.235989 -0.570723 -0.570782 0.519865 0.519794 -0.110600 -0.110358 -0.394577 -0.394341 -0.401352 -0.401383 -0.236549 -0.236609 -0.240185 -0.240207 -0.615383 -0.618631 -0.615228 -0.618485 0.226209 0.231999 0.226210 0.231988 0.245659 0.245644 0.247456 0.247450 0.284385 0.284278 0.285859 0.285879 0.277205 0.252320 0.203054 0.278141 0.204792 0.252487 0.252407 0.202939 0.277172 0.278079 0.204765 0.252487 0.00000 -1.72850918e-03 -2.43312269e+00 8.55688389e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0044 -6.1844 0.0217 6.1844 -254.1388 -157.2682 -168.1994 0.2373 30.2579 -0.0483 -60.9366 35.9339 25.0027 0.2373 30.2579 -0.0483 0.8573 -131.9891 0.8406 0.9383 -181.1360 0.8566 -0.0171 -28.2873 0.3503 35.9611 -13641.6435 -4306.1908 -1411.3252 7.1090 515.5847 6.0539 3.4187 287.5791 4.2429 -2816.5946 -2078.9345 -993.2916 2.2543 208.1296 0.5035 0 -1904.8963987 5.544E-9 2.418E-5 -45.3048961,26.7159878,18.5889082,0.176432,22.4959747,-0.0358771 C01 [X(C18H24N2O4S2)] -0.0017285 -2.4331227 0.0085569 @ -0.000093460 0.000001261 0.000020155 0.000083038 0.000011061 -0.000012259 0.000027197 0.000009950 0.000013320 0.000011044 0.000011309 -0.000005901 -0.000027512 0.000007280 -0.000013504 -0.000011177 0.000008580 0.000004995 0.000017909 -0.000025585 -0.000002797 -0.000008758 -0.000041981 -0.000009291 -0.000057956 0.000037365 0.000045837 0.000055583 0.000054646 -0.000042563 -0.000044351 -0.000078042 -0.000004596 0.000046587 -0.000087849 0.000004595 -0.000016663 -0.000026755 -0.000038494 0.000010431 -0.000020806 0.000037111 -0.000011592 0.000045671 0.000017170 0.000008983 0.000043082 -0.000018549 0.000025322 -0.000018490 0.000020294 -0.000023237 -0.000016881 -0.000021271 0.000044081 -0.000001620 0.000000766 -0.000037346 -0.000003663 -0.000002723 0.000008509 0.000044683 0.000030519 -0.000010740 0.000036253 -0.000027561 0.000032121 0.000011096 0.000022992 0.000014983 0.000029706 -0.000032773 -0.000027637 0.000008634 -0.000020035 -0.000012798 0.000030597 0.000029436 -0.000012496 0.000003408 0.000009558 0.000004673 0.000003115 -0.000019307 0.000009507 0.000003520 -0.000007162 -0.000000677 0.000004270 0.000019133 0.000003666 -0.000008059 -0.000000151 -0.000006673 -0.000007475 0.000002399 0.000001266 0.000001271 -0.000000240 -0.000003952 0.000002433 0.000003380 -0.000009503 -0.000002915 0.000003787 0.000008083 -0.000004089 -0.000003222 -0.000003997 -0.000015994 -0.000004418 0.000003852 -0.000015206 0.000005245 -0.000002711 0.000000517 -0.000002504 0.000009953 0.000003872 0.000006332 -0.000010441 -0.000014292 -0.000001619 -0.000003346 -0.000010536 -0.000005880 0.000005745 0.000008709 0.000018718 -0.000025651 -0.000008594 -0.000006368 -0.000008758 0.000004813 -0.000007429 0.000011734 -0.000010893 -0.000001711 0.000002113 0.000003425 0.000001476 0.000003308 -0.000009861 0.000007301 -0.000002160 0.000007816 -0.000017630 0.000023902 -0.000008755 0.000005438 372.3335999999997 AuxInfo=1/0/N:23,24,25,26,9,10,15,17,16,18,19,21,20,22,11,12,13,14,7,8,3,4,5,6,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:50SSO1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s9;s9;s10;s1;s2;s11;s12;s11;s12;s13s15;s14s16;s13s17;s14s18;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000266074 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H24N2O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 372.3335999999997 0 1 AuxInfo=1/0/N:23,24,25,26,9,10,15,17,16,18,19,21,20,22,11,12,13,14,7,8,3,4,5,6,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:50SSO1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s9;s9;s10;s1;s2;s11;s12;s11;s12;s13s15;s14s16;s13s17;s14s18;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15511.inp" -scrdir="/scratch/" chk=000266074-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266074 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 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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| 0.000111 0.000029 0.075319 0.024356 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.977435e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2735.1315660829 324 744 324 105 105 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 0 372.3335999999997 AuxInfo=1/0/N:23,24,25,26,9,10,15,17,16,18,19,21,20,22,11,12,13,14,7,8,3,4,5,6,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:50SSO1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s9;s9;s10;s1;s2;s11;s12;s11;s12;s13s15;s14s16;s13s17;s14s18;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.327313 0.000000 1.625510 9.714358 0.000000 1.625873 8.495289 2.868506 0.000000 9.714481 1.625518 11.130715 9.776323 0.000000 8.494961 1.625881 9.775609 8.835573 2.868533 0.000000 1.898281 7.622362 2.801310 2.800232 9.146742 7.466104 0.000000 7.625826 1.898233 9.150060 7.469680 2.800871 2.800065 6.949492 0.000000 6.218885 6.936589 6.883347 6.879731 7.624086 7.741010 7.020482 7.364289 0.000000 6.936381 6.219070 7.624508 7.741234 6.882668 6.879465 7.360885 7.023569 1.567835 0.000000 4.699481 6.833032 5.408775 5.405023 7.771130 7.511093 5.581843 6.964125 1.520383 2.571250 0.000000 6.832494 4.699612 7.771047 7.510970 5.408132 5.404728 6.960113 5.584606 2.571124 1.520423 3.081869 0.000000 1.897389 7.415922 2.837924 2.837301 8.686684 7.785997 3.072924 7.003087 4.321791 5.105438 2.802127 5.138139 0.000000 7.414939 1.897508 8.685861 7.785285 2.837655 2.837250 6.998510 3.074387 5.105213 4.321835 5.138008 2.802133 6.181619 0.000000 4.159660 6.284586 5.221298 4.496890 7.234993 7.084365 5.056851 6.069622 2.554640 3.526795 1.419253 3.496946 2.412177 4.819202 0.000000 6.282279 4.159806 7.233052 7.082292 5.220957 4.496823 6.063966 5.058979 3.525931 2.554689 3.495664 1.419256 4.817780 2.412188 3.769896 0.000000 4.162152 7.644913 4.502141 5.220779 8.746273 8.071435 5.061979 7.789655 2.553846 3.297226 1.420765 3.948976 2.412935 5.989623 2.445046 4.006320 0.000000 7.645416 4.162233 8.747173 8.072527 4.501321 5.220361 7.786437 5.064733 3.297737 2.553866 3.949878 1.420760 5.990757 2.412921 4.008680 2.445040 5.070882 0.000000 2.845507 6.612169 4.089372 3.102084 7.742770 7.237121 3.840449 6.092677 3.858321 4.729956 2.466349 4.566764 1.404310 5.407893 1.412409 4.457958 2.835480 5.134937 0.000000 6.609738 2.845645 7.740565 7.234811 4.089259 3.102208 6.086742 3.841837 4.729236 3.858368 4.565732 2.466349 5.406598 1.404314 4.458262 1.412412 5.132797 2.835463 4.919713 0.000000 2.849527 7.927726 3.107737 4.091571 9.183544 8.213740 3.846413 7.822937 3.857226 4.558113 2.466707 4.923573 1.405681 6.481613 2.835087 4.659601 1.411917 6.008420 2.472195 5.542584 0.000000 7.927984 2.849575 9.184050 8.214533 3.106987 4.091217 7.819465 3.848600 4.558402 3.857268 4.924236 2.466722 6.482612 1.405662 4.661892 2.835097 6.008159 1.411927 5.544775 2.472186 6.726563 0.000000 2.793223 6.423115 4.102236 3.101088 7.930270 6.316319 1.479057 5.580118 6.970573 7.205648 5.631871 6.526353 3.491416 6.046983 4.862399 5.596201 5.462541 7.140205 3.727152 5.320519 4.488484 6.940299 0.000000 2.793189 7.778743 3.107004 4.101679 9.352066 7.419008 1.479540 7.445294 6.964616 7.085418 5.626586 6.776117 3.486448 7.027105 5.451168 5.750303 4.863422 7.793289 4.477205 5.898332 3.728972 7.921248 2.506886 0.000000 6.429178 2.793777 7.936115 6.321702 4.102257 3.100720 5.582333 1.478991 7.213140 6.977762 6.534437 5.638443 6.055112 3.495276 5.605641 4.868011 7.147512 5.468751 5.330060 3.731320 6.947565 4.493397 4.177289 6.122126 0.000000 7.781558 2.793315 9.354987 7.421984 3.107233 4.101627 7.444518 1.479490 7.088961 6.967847 6.780033 5.629447 7.031062 3.487721 5.755541 5.452925 7.796469 4.866719 5.903515 4.478055 7.924458 3.731692 6.118654 8.103530 2.506987 0.000000 6.688021 6.813331 7.500307 7.110312 7.317395 7.821518 7.545996 7.150201 1.105717 2.190209 2.164119 2.827102 4.821258 5.060718 2.655938 3.978663 3.443375 3.050656 4.061007 4.986825 4.620045 4.273092 7.341784 7.664851 7.165007 6.668429 0.000000 6.703476 8.009076 7.144608 7.437620 8.666087 8.774575 7.651982 8.470683 1.106786 2.178746 2.168338 3.500128 4.833357 6.156036 3.367029 4.440068 2.763457 4.250114 4.568346 5.724461 4.138512 5.575607 7.770273 7.517615 8.295973 8.181267 1.779166 0.000000 6.813260 6.688192 7.317869 7.821836 7.499547 7.109997 7.147077 7.549165 2.190300 1.105722 2.827351 2.164147 5.061126 4.821342 3.979690 2.656232 3.050109 3.443237 4.987768 4.061237 4.272853 4.619991 7.158022 6.665025 7.349165 7.668068 3.094394 2.494196 0.000000 8.008856 6.703540 8.666579 8.774775 7.143679 7.437277 8.467260 7.654670 2.178720 1.106773 3.500178 2.168431 6.156186 4.833456 4.440651 3.367526 4.249740 2.763115 5.724969 4.568735 5.575381 4.138329 8.288371 8.177721 7.777002 7.520556 2.494037 2.453911 1.779173 0.000000 5.016854 5.909758 6.194088 5.086442 6.666294 6.928025 5.839704 5.644857 2.756851 3.681436 2.178428 3.457236 3.408137 4.514781 1.095904 3.963056 3.438420 3.563170 2.171373 4.483742 3.930935 4.128027 5.420110 6.340825 5.417144 5.105591 2.413437 3.657991 4.387164 4.433919 0.000000 5.906197 5.016992 6.663083 6.924700 6.193822 5.086443 5.638243 5.841677 3.680172 2.756918 3.455081 2.178442 4.512106 3.408142 3.962018 1.095904 3.559658 3.438423 4.482267 2.171369 4.124428 3.930946 5.407151 5.099286 5.425491 6.342285 4.385805 4.433026 2.413950 3.658737 4.425084 0.000000 5.019380 8.290982 5.090185 6.192723 9.354955 8.645483 5.849695 8.622480 2.759048 3.289519 2.182649 4.243630 3.408695 6.555891 3.440202 4.365889 1.096734 5.469673 3.932013 5.631088 2.169860 6.532268 6.358718 5.428698 8.024679 8.678634 3.791636 2.609553 2.772788 4.094781 4.346331 3.779654 0.000000 8.292399 5.019425 9.356850 8.647678 5.089190 6.192184 8.620076 5.852641 3.290663 2.759055 4.245258 2.182645 6.557770 3.408672 4.368822 3.440197 5.470469 1.096733 5.633835 3.931994 6.533340 2.169857 8.018102 8.676034 6.365174 5.432533 2.774330 4.095625 3.791363 2.608790 3.783630 4.346340 5.800964 0.000000 2.946099 6.560886 4.401963 2.631572 7.660481 7.245994 3.851523 5.737761 4.750192 5.604435 3.467252 5.252432 2.172646 5.618815 2.197254 5.106180 3.929474 5.603239 1.094958 5.309714 3.453981 5.791981 3.483864 4.793786 4.943897 5.447865 4.769561 5.509971 5.955493 6.565117 2.528944 5.255832 5.025673 6.099462 0.000000 6.557394 2.946201 7.657107 7.242484 4.402098 2.631976 5.730790 3.852065 5.603536 4.750245 5.251018 3.467251 5.616756 2.172643 5.105978 2.197259 5.600590 3.929453 5.309082 1.094960 5.789057 3.453963 4.933789 5.441877 3.486319 4.793664 5.954364 6.564462 4.769849 5.510471 5.256816 2.528940 6.096252 5.025648 5.638818 0.000000 2.952625 8.754022 2.640195 4.406888 10.074973 8.888265 3.861744 8.671720 4.748914 5.348903 3.467931 5.791105 2.174118 7.347689 3.929232 5.413309 2.196739 6.963479 3.453969 6.295843 1.095085 7.682011 4.808135 3.492631 7.701384 8.873971 5.592178 4.877661 4.883333 6.335377 5.024888 4.713686 2.525862 7.511571 4.340624 6.414936 0.000000 8.754962 2.952565 10.076120 8.889904 2.639206 4.406397 8.668858 3.863629 5.349484 4.748959 5.792194 3.467947 7.349264 2.174081 5.416074 3.929236 6.963675 2.196762 6.298619 3.453946 7.682526 1.095081 7.694902 8.871255 4.812229 3.495577 4.883984 6.335833 5.592053 4.877332 4.717778 5.024892 7.510909 2.525881 6.418562 4.340583 8.670287 0.000000 2.825513 6.679682 4.292650 2.517501 8.083691 6.772263 2.110785 5.570110 7.204846 7.612102 5.848814 6.931855 3.646352 6.386326 4.866723 6.161576 5.833934 7.392789 3.634351 5.861195 4.864810 7.155361 1.102745 3.431340 4.223034 5.895054 7.437996 8.016607 7.694457 8.673050 5.297186 6.107809 6.817888 8.190522 3.086079 5.599838 5.280532 7.806087 0.000000 3.742700 6.514578 4.874859 4.009830 8.059334 6.174405 2.092425 5.652713 7.898440 7.989727 6.614116 7.201987 4.556627 6.404413 5.881625 6.140668 6.419511 7.787744 4.806624 5.678642 5.457041 7.444528 1.105228 2.815041 4.181285 6.391397 8.282419 8.722482 7.899066 9.059993 6.392405 5.940752 7.258242 8.727020 4.535716 5.102208 5.682629 8.168239 1.785910 0.000000 3.196056 5.454662 4.556164 3.644067 6.968480 5.416212 2.186058 4.796676 6.132231 6.240282 4.902463 5.467242 3.245252 4.956010 4.172521 4.515034 4.881165 6.068224 3.270504 4.211976 4.143712 5.860205 1.115271 2.781679 3.476685 5.365318 6.494228 6.999207 6.235555 7.305902 4.678753 4.404499 5.774767 6.978319 3.179619 3.881445 4.634304 6.649334 1.816841 1.802356 0.000000 2.825530 8.771866 2.524716 4.295290 10.325035 8.443570 2.111939 8.475344 7.193402 7.418174 5.838634 7.321671 3.637336 7.892580 5.819935 6.393821 4.860481 8.426822 4.851571 6.724962 3.629003 8.698667 3.431608 1.102574 7.174949 9.064541 7.965096 7.599289 6.908550 8.492828 6.799694 5.643632 5.295859 9.247013 5.266361 6.340243 3.086904 9.677246 4.212062 3.801950 3.769375 0.000000 3.195968 7.045470 3.653481 4.552161 8.598940 6.706345 2.185161 6.935344 6.126543 6.097640 4.897427 5.773529 3.240453 6.148334 4.867404 4.711511 4.176911 6.849013 4.130159 4.943646 3.275798 7.029119 2.780065 1.114203 5.724667 7.612146 6.870212 6.709549 5.644215 7.177199 5.752047 4.008083 4.694412 7.749659 4.616684 4.528871 3.194365 8.021939 3.768317 3.187820 2.589114 1.815623 0.000000 3.742591 7.937669 4.012995 4.875218 9.549859 7.369412 2.093219 7.609013 7.893561 7.875111 6.609956 7.445206 4.552899 7.396684 6.409467 6.292074 5.883420 8.430633 5.447522 6.259595 4.808597 8.426072 2.816476 1.105091 6.234858 8.425666 8.589782 8.483531 7.425466 8.953010 7.240694 5.644090 6.402369 9.375573 5.669934 5.628135 4.543271 9.356192 3.802592 2.675478 3.191500 1.785077 1.801429 0.000000 6.526179 3.742629 8.070345 6.185789 4.873945 4.008371 5.660388 2.092350 8.000427 7.907967 7.213892 6.622446 6.417555 4.560768 6.154249 5.888583 7.799140 6.427243 5.693140 4.811369 7.456358 5.462787 4.188132 6.399497 1.105240 2.815992 7.909260 9.070934 8.292151 8.731285 5.954550 6.399352 8.737494 7.266507 5.117860 4.538470 8.179321 5.687396 4.016388 4.087889 3.750737 7.447414 6.184168 6.458254 0.000000 5.458156 3.198462 6.972344 5.417653 4.558230 3.645498 4.795601 2.186027 6.250316 6.142811 5.477108 4.912622 4.963458 3.252028 4.525332 4.181426 6.077070 4.890898 4.220919 3.277616 5.867917 4.151798 3.471223 5.366917 1.115256 2.781188 6.244851 7.315973 6.505025 7.009517 4.415221 4.686986 6.986898 5.784647 3.889461 3.184124 6.656070 4.641200 3.525906 3.738333 2.647947 6.369676 4.930965 5.645115 1.802276 0.000000 6.684845 2.825059 8.088475 6.777006 4.291808 2.516214 5.572005 2.110772 7.617170 7.209589 6.937660 5.852977 6.392938 3.648340 6.168935 4.870392 7.397882 5.837603 5.869054 3.636914 7.160771 4.867435 4.223502 5.898025 1.102758 3.431338 7.699032 8.678271 7.443009 8.020898 6.115695 5.300891 8.194716 6.821702 5.608543 3.087561 7.810762 5.282496 4.508495 4.009860 3.532565 6.985332 5.475230 5.846484 1.785866 1.816922 0.000000 8.773129 2.825144 10.326345 8.445396 2.524584 4.295219 8.473363 2.111885 7.418584 7.193508 7.322670 5.838563 7.894348 3.636669 6.396307 5.819394 8.427222 4.860658 6.727798 4.850729 8.699436 3.628954 7.170465 9.063047 3.431642 1.102578 6.908815 8.493193 7.965256 7.599042 5.647114 6.799049 9.246716 5.296384 6.344156 5.265275 9.677621 3.087222 6.981694 7.438667 6.366507 10.017224 8.501071 9.388279 3.802557 3.769163 4.211927 0.000000 7.045990 3.196895 8.599961 6.706431 3.655253 4.552407 6.932027 2.185125 6.102381 6.131449 5.777777 4.902022 6.150813 3.243002 4.716379 4.870047 6.852261 4.182721 4.947307 4.131561 7.031620 3.281018 5.717756 7.610158 2.780274 1.114203 5.649008 7.181931 6.874880 6.714562 4.014367 5.753994 7.752738 4.701140 4.532471 4.616516 8.023909 3.200252 5.468616 6.172964 4.925207 8.500957 7.093087 8.064500 3.189324 2.588703 3.768047 1.815684 0.000000 7.943987 3.742482 9.556179 7.376101 4.012291 4.875012 7.611714 2.093206 7.880776 7.898409 7.451695 6.614104 7.403881 4.554600 6.300011 6.412418 8.436618 5.887664 6.267938 5.449203 8.432360 4.811719 6.235423 8.428852 2.816631 1.105098 7.430915 8.958740 8.594712 8.487825 5.652782 7.243494 9.380895 6.407232 5.637547 5.670529 9.362053 4.546201 5.847500 6.454364 5.647710 9.392737 8.069579 8.717758 2.676604 3.190507 3.803096 1.785034 1.801404 0.000000 C18H24N2O4S2 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 0 372.3335999999997 AuxInfo=1/0/N:23,24,25,26,9,10,15,17,16,18,19,21,20,22,11,12,13,14,7,8,3,4,5,6,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:50SSO1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s9;s9;s10;s1;s2;s11;s12;s11;s12;s13s15;s14s16;s13s17;s14s18;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2396642 0.1065567 0.0851844 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= 22578 NPrTT= 112244 LenC2= 18859 LenP2D= 56168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 7.59D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 306 307 308 308 309 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1903.79619344753 -1902.84540895332 0.950784494212 -1903.95977529847 -1.114366345142 -1904.10469361728 -0.144918318812 -1904.82806245296 -0.723368835686 -1904.83941229752 -0.011349844552 -1904.87906706673 -0.039654769218 -1904.89538311485 -0.016316048117 -1904.89619721416 -0.000814099314 -1904.89638056874 -0.000183354574 -1904.89638555040 -0.000004981666 -1904.89638484980 0.000000700601 -1904.89639023806 -0.000005388260 -1904.89638574867 0.000004489395 -1904.89639070854 -0.000004959868 -1904.89639088207 -0.000000173533 -1904.89639089892 -0.000000016853 -1904.89639089942 -0.000000000498 -1904.89639089956 -0.000000000142 -1904.89639089960 -0.000000000037 -1904.89639090 20 1.897363910719e+03 -9.943339097749e+03 3.405947230047e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338002 IEndB= 338002 NGot= 939524096 MDV= 939308035 LenX= 939308035 LenY= 939202618 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= 939523268 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= 730000000 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= 2.30D-14 1.00D-09 XBig12= 6.44D+02 7.45D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.30D-14 1.00D-09 XBig12= 3.10D+02 2.49D+00. 150 vectors produced by pass 2 Test12= 2.30D-14 1.00D-09 XBig12= 1.02D+00 1.04D-01. 150 vectors produced by pass 3 Test12= 2.30D-14 1.00D-09 XBig12= 3.91D-04 1.38D-03. 98 vectors produced by pass 4 Test12= 2.30D-14 1.00D-09 XBig12= 4.87D-08 1.27D-05. 9 vectors produced by pass 5 Test12= 2.30D-14 1.00D-09 XBig12= 5.13D-12 1.48D-07. 3 vectors produced by pass 6 Test12= 2.30D-14 1.00D-09 XBig12= 2.29D-15 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 710 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.993 0.002 304.321 -26.855 -0.010 225.242 536.077 -0.044 599.937 -106.441 -0.032 541.642 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9817.400S Sun Mar 4 12:29:43 2018 -88.30191 -88.30190 -18.77113 -18.77113 -18.77112 -18.77109 -14.04800 -14.04798 -9.96968 -9.96967 -9.95299 -9.95298 -9.94907 -9.94905 -9.94875 -9.94875 -9.94317 -9.94315 -9.94241 -9.94240 -9.94144 -9.94143 -9.94023 -9.94023 -9.93660 -9.93653 -7.89326 -7.89324 -5.91330 -5.91329 -5.91089 -5.91088 -5.91069 -5.91068 -0.98028 -0.98026 -0.88838 -0.88837 -0.85349 -0.85347 -0.82543 -0.82016 -0.76639 -0.73504 -0.71625 -0.71598 -0.69697 -0.67080 -0.67006 -0.66089 -0.64323 -0.60912 -0.59100 -0.58867 -0.58058 -0.56520 -0.54939 -0.54315 -0.49981 -0.49520 -0.47321 -0.47077 -0.46077 -0.45454 -0.44498 -0.43749 -0.43525 -0.43345 -0.42886 -0.42670 -0.42266 -0.41748 -0.41379 -0.41077 -0.40818 -0.39630 -0.39519 -0.38472 -0.37758 -0.37684 -0.37609 -0.37479 -0.36471 -0.35954 -0.35411 -0.35400 -0.35009 -0.34531 -0.34090 -0.32967 -0.32794 -0.27028 -0.26815 -0.26550 -0.26495 -0.26172 -0.26006 -0.24705 -0.24703 -0.24527 -0.24525 -0.24499 -0.24364 -0.21661 -0.21357 -0.09800 -0.09717 -0.08857 -0.08674 -0.07773 -0.07523 -0.02953 -0.02766 -0.00960 -0.00741 0.00949 0.01067 0.03968 0.05358 0.05656 0.05749 0.06368 0.07237 0.07358 0.07590 0.07886 0.08767 0.09571 0.10233 0.10780 0.11513 0.12221 0.12588 0.12760 0.12936 0.13108 0.13428 0.13754 0.14154 0.14568 0.15593 0.15878 0.16202 0.16571 0.16714 0.17015 0.17191 0.17723 0.17790 0.19268 0.19393 0.19477 0.20215 0.20656 0.20905 0.23104 0.23554 0.23708 0.24504 0.24664 0.25588 0.25651 0.26558 0.27381 0.27942 0.27956 0.28398 0.29023 0.29398 0.30309 0.30656 0.30902 0.31468 0.31922 0.32679 0.32905 0.33052 0.34090 0.34434 0.34654 0.34874 0.35869 0.36242 0.36719 0.37787 0.38024 0.38731 0.39052 0.39103 0.40538 0.40698 0.41054 0.42264 0.43640 0.43765 0.44388 0.45514 0.45790 0.46214 0.47708 0.47814 0.49088 0.50041 0.52068 0.53522 0.54444 0.54816 0.55047 0.55709 0.57202 0.57362 0.58095 0.58290 0.59245 0.59475 0.59924 0.60609 0.61194 0.61522 0.61839 0.62082 0.64470 0.65649 0.66812 0.69387 0.70367 0.70393 0.70825 0.71586 0.72903 0.74373 0.76158 0.76926 0.77641 0.77845 0.80152 0.80604 0.81714 0.82659 0.82862 0.86804 0.87518 0.88464 0.88598 0.88639 0.89688 0.91696 0.93184 0.93743 0.94020 0.94886 0.95675 0.95969 0.96470 0.97055 0.98135 1.00345 1.00564 1.02353 1.02467 1.03378 1.05026 1.07540 1.07662 1.08195 1.08836 1.08885 1.10724 1.10982 1.11313 1.12902 1.15204 1.16418 1.18819 1.20175 1.21168 1.21482 1.26440 1.27186 1.33222 1.34746 1.36448 1.37632 1.39766 1.43786 1.44791 1.45469 1.47084 1.53694 1.54988 5.06772 5.06778 5.09648 5.09759 5.13880 5.13953 7.38128 7.39798 22.25693 22.30727 22.49247 22.49496 22.49562 22.51048 22.54458 22.54550 22.55750 22.56950 22.58287 22.61067 22.63515 22.64370 22.68345 22.68950 22.74565 22.75757 31.43931 31.45453 41.43648 41.43765 41.43815 41.43882 191.62283 191.64097 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 N 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 0.983503 0.983357 -0.533618 -0.535330 -0.533646 -0.535383 -0.235918 -0.235990 -0.570773 -0.570810 0.519868 0.519801 -0.110645 -0.110410 -0.394519 -0.394302 -0.401350 -0.401383 -0.236523 -0.236580 -0.240215 -0.240232 -0.615403 -0.618652 -0.615244 -0.618501 0.226224 0.232008 0.226221 0.231993 0.245640 0.245636 0.247453 0.247446 0.284382 0.284274 0.285855 0.285874 0.277211 0.252323 0.203062 0.278146 0.204793 0.252491 0.252409 0.202945 0.277177 0.278082 0.204764 0.252491 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 S O O O O N N C C C C C C C C C C C C C C C C C C 0.983503 0.983357 -0.533618 -0.535330 -0.533646 -0.535383 -0.235918 -0.235990 -0.112542 -0.112597 0.519868 0.519801 -0.110645 -0.110410 -0.148879 -0.148667 -0.153897 -0.153937 0.047860 0.047694 0.045640 0.045641 0.117193 0.116778 0.117287 0.116837 0.00000 -1.24218038e-05 2.43324143e+00 1.73760207e-03 2.80993139e+02 1.95782355e-03 3.04320646e+02 -2.68546595e+01 -9.76492333e-03 2.25241694e+02 -11.8951 -0.5598 -0.0015 -0.0009 0.0013 7.8140 14.2813 18.2317 21.5891 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 13.7777 17.9431 21.0499 22.0157 40.4516 41.9729 44.2411 61.2642 63.5114 80.6858 82.2150 113.1878 130.9773 152.8358 169.6583 204.2087 204.4954 211.2896 218.6146 219.3397 220.5993 233.0031 245.0935 245.4193 255.4535 274.2189 283.8545 289.0347 295.9673 316.4108 349.1823 362.4722 365.9206 390.4061 406.2946 406.7379 409.4819 411.8533 414.2686 428.3074 430.1454 480.2892 497.0231 526.5476 543.3576 576.8505 604.4674 621.5159 622.6643 722.5603 725.0679 755.7585 763.2902 809.5495 809.9473 829.2818 845.8504 854.0595 854.6150 858.2572 859.3779 928.9004 942.1041 954.1013 954.6217 968.8808 972.4769 982.5177 983.3316 992.6482 995.2198 999.4260 1016.1351 1016.3923 1050.1490 1050.8652 1081.0193 1083.7992 1096.7456 1108.3228 1110.6304 1115.4817 1147.1883 1177.0178 1177.3643 1180.1294 1182.9342 1183.2070 1203.8128 1206.5790 1207.8760 1223.0202 1286.1281 1296.8032 1309.9911 1333.8842 1386.0750 1386.5442 1397.0515 1397.1514 1404.7681 1406.7124 1416.2619 1417.9035 1452.2590 1452.9578 1461.8920 1463.1545 1465.2911 1465.6553 1468.1270 1470.2527 1474.5787 1474.6472 1475.8342 1478.1146 1590.4771 1590.8339 1592.4818 1594.5875 2898.4667 2903.3067 2912.3184 2912.4280 2990.3009 2997.7839 3036.0126 3037.4008 3040.1716 3040.4226 3046.6729 3061.6522 3095.0277 3095.4943 3098.7101 3098.7855 3127.5499 3127.5961 3135.5420 3135.9956 3156.9506 3156.9837 3160.3132 3160.4415 5.4800 4.0080 4.6098 5.2081 2.8937 4.2653 3.0546 3.8577 3.8913 4.6372 5.1968 5.7439 6.2919 4.7902 4.7528 4.4792 5.0640 1.8427 1.3635 1.2372 1.0560 7.2362 2.5010 2.2979 4.5193 4.5999 3.5182 3.7033 3.7882 6.2604 2.8066 4.1525 2.4811 3.3745 3.9561 3.1972 3.3561 3.8453 3.7274 7.9004 7.2838 5.9506 6.6528 3.8735 3.4153 4.7391 3.2325 6.8917 6.9533 4.0102 3.1128 4.2028 3.4755 14.0328 14.4732 1.4140 1.5314 1.2656 1.2732 4.0121 4.1597 2.0785 2.3736 12.5115 14.3707 1.3523 1.4578 1.3859 1.3842 3.4072 5.2258 2.9648 1.4308 1.4280 2.4982 2.4408 1.2286 1.2277 1.3703 1.3738 1.3739 1.3453 1.1508 5.2195 5.2339 1.4266 1.1473 1.1328 2.1219 1.6823 1.6659 2.0112 1.3142 1.2718 1.3237 1.5022 7.1418 6.9105 2.5335 2.7742 1.1326 1.1290 1.1407 1.1392 1.0464 1.0465 1.0496 1.0605 1.3476 1.1417 1.1405 1.8482 1.1339 1.4056 1.0938 1.0834 7.4277 7.3833 6.1210 6.0577 1.0494 1.0488 1.0476 1.0477 1.0598 1.0608 1.0829 1.0839 1.0845 1.0843 1.1024 1.1024 1.0988 1.0987 1.0991 1.0991 1.0893 1.0893 1.0888 1.0888 1.0949 1.0949 1.0966 1.0966 0.0006 0.0008 0.0012 0.0015 0.0028 0.0044 0.0035 0.0085 0.0092 0.0178 0.0207 0.0434 0.0636 0.0659 0.0806 0.1101 0.1248 0.0485 0.0384 0.0351 0.0303 0.2315 0.0885 0.0815 0.1738 0.2038 0.1670 0.1823 0.1955 0.3693 0.2016 0.3214 0.1957 0.3030 0.3848 0.3116 0.3316 0.3843 0.3769 0.8539 0.7940 0.8088 0.9683 0.6327 0.5941 0.9291 0.6959 1.5685 1.5884 1.2336 0.9642 1.4143 1.1930 5.4185 5.5941 0.5729 0.6455 0.5439 0.5479 1.7412 1.8100 1.0566 1.2413 6.7104 7.7160 0.7479 0.8123 0.7883 0.7886 1.9780 3.0496 1.7448 0.8704 0.8692 1.6232 1.5881 0.8459 0.8497 0.9711 0.9943 0.9985 0.9863 0.8923 4.2604 4.2746 1.1706 0.9459 0.9344 1.8117 1.4430 1.4320 1.7724 1.2808 1.2602 1.3384 1.5748 8.0841 7.8276 2.9134 3.1906 1.3168 1.3164 1.3481 1.3494 1.3003 1.3017 1.3216 1.3377 1.7048 1.4450 1.4484 2.3539 1.4527 1.8010 1.4036 1.3946 11.0703 11.0091 9.1459 9.0752 5.1944 5.2086 5.2351 5.2359 5.5834 5.6168 5.8809 5.8917 5.9057 5.9056 6.0288 6.0886 6.2015 6.2030 6.2178 6.2184 6.2775 6.2780 6.3068 6.3089 6.4295 6.4297 6.4528 6.4538 3.2379 2.3435 4.6305 0.0384 0.3133 2.5852 0.1895 0.2693 0.2646 1.2218 1.7368 0.2280 2.2048 0.0039 1.2731 0.3081 1.0266 0.0719 5.1400 3.3101 0.4044 4.0061 8.6444 5.2490 1.3787 0.6114 0.4869 1.4523 4.1815 8.4532 0.0035 4.2793 0.0915 0.8215 0.0119 0.0285 0.4524 0.0078 12.9548 76.1309 54.1152 83.2267 44.0037 12.8755 83.3732 61.4532 20.1363 0.2116 0.3329 0.0170 1.7552 0.0005 2.8467 210.2806 6.6778 40.4141 13.0933 0.5300 1.0674 79.2269 1.2273 17.5012 0.6415 21.3802 120.3097 3.8881 2.3429 0.6050 0.0164 0.1336 1.6321 5.7561 1.2540 0.0645 17.8575 23.1230 0.1652 0.1188 8.9908 17.8357 16.1272 7.0202 2.3228 21.4048 3.3135 3.3871 1.6418 16.4363 3.3735 9.9825 10.4181 0.0001 1.7246 1.7624 0.0706 3.0848 0.7033 3.9204 4.1825 17.1966 44.2299 4.9080 3.3079 1.2782 6.9586 41.3774 1.1878 2.1229 21.4260 25.9906 6.2549 14.5582 21.8059 10.1136 42.3725 12.6270 0.1669 0.2687 12.8042 0.9122 152.8913 0.1266 21.1079 124.6028 16.1121 50.6140 2.5061 16.1624 23.8769 47.1740 12.1361 28.7959 0.1804 2.8303 0.9917 2.6844 11.2278 6.5630 0.5924 14.3248 1.3549 0.8688 9.5425 10.6994 16 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.08 0.04 0.01 -0.08 0.04 -0.01 0.04 0.06 -0.07 0.17 0.11 0.05 -0.04 0.06 0.06 -0.16 0.10 -0.05 0.08 -0.05 0.10 -0.08 -0.05 -0.10 0.01 -0.01 -0.01 -0.01 -0.01 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