Gaussian 09 GINC-KIMIK2030 CBGUSER 000280405 EM64L-G09RevD.01 24-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 356.31259999999975 0 1 AuxInfo=1/0/N:27,14,20,21,16,18,17,19,10,12,11,13,25,26,22,23,24,9,7,8,15,6,4,5,2,3,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.1,26.1/rA:49SO1O1N2NCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s4s6;s7;s8;s7;s8;s9;s1;s10;s11;s12;s13;s16s18;s17s19;s15;s15;;s22s24;s23s24;s24;s6;s10;s11;s12;s13;s14;s14;s14;s5;s16;s17;s18;s19;s20;s21;s22;s23;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9672.inp" -scrdir="/scratch/" chk=000280405.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 000280405 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 4 4 5 6 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 24 25 26 27 27 27 2 3 5 15 5 9 36 7 8 9 28 10 12 11 13 14 16 29 17 30 18 31 19 32 33 34 35 22 23 20 37 21 38 20 39 21 40 41 42 25 43 26 44 25 26 27 45 46 47 48 49 1.4529 1.4408 1.7488 1.7124 1.3631 1.3027 1.0287 1.5188 1.5191 1.5244 1.1283 1.4037 1.4023 1.4035 1.403 1.4995 1.3973 1.0883 1.3979 1.0879 1.3976 1.0907 1.3972 1.0909 1.0994 1.0995 1.0993 1.4026 1.3993 1.3985 1.0888 1.398 1.0883 1.3982 1.0892 1.3987 1.0893 1.0879 1.0874 1.392 1.0972 1.3966 1.0991 1.4089 1.4029 1.4921 1.0879 1.0894 1.1008 1.0982 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 5 1 1 4 7 7 7 8 8 9 6 6 10 6 6 11 4 4 6 7 7 16 8 8 17 7 7 18 8 8 19 9 9 9 33 33 34 1 1 22 10 10 20 11 11 21 12 12 20 13 13 21 16 16 18 17 17 19 15 15 25 15 15 26 25 25 26 22 22 24 23 23 24 24 24 24 47 47 48 1 1 1 1 1 1 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 27 27 27 27 27 27 3 5 15 5 15 15 9 4 36 36 8 9 28 9 28 28 10 12 12 11 13 13 6 14 14 16 29 29 17 30 30 18 31 31 19 32 32 33 34 35 34 35 35 22 23 23 20 37 37 21 38 38 20 39 39 21 40 40 18 41 41 19 42 42 25 43 43 26 44 44 26 27 27 24 45 45 24 46 46 47 48 49 48 49 49 118.8088 100.9875 110.2723 109.1407 111.3121 104.9527 123.1006 112.7929 121.9264 121.7042 110.34 111.2383 108.0229 113.681 107.8737 105.36 118.9058 121.5263 119.5657 119.1149 121.4178 119.4657 117.9384 126.3954 115.661 120.1058 120.2113 119.6801 120.1605 120.289 119.55 120.092 120.1537 119.7537 120.154 119.9722 119.8712 111.8519 112.4462 111.2003 105.9967 107.8399 107.1995 119.5298 120.7126 119.7575 120.2247 119.8139 119.9613 120.235 119.7421 120.0225 120.2632 119.7346 120.0019 120.266 119.6927 120.0413 119.7476 120.1251 120.127 119.7158 120.2114 120.072 120.2886 119.843 119.8683 120.2096 120.4115 119.3775 119.568 119.6596 120.7723 120.0465 120.0065 119.947 120.1287 119.3365 120.5337 111.1478 113.013 111.4373 106.9619 106.9538 106.9977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 15 15 2 2 3 3 5 5 9 9 5 5 8 8 9 9 28 28 7 7 9 9 28 28 7 7 8 8 28 28 6 6 12 12 6 6 10 10 6 6 13 13 6 6 11 11 4 4 4 6 6 6 7 7 29 29 8 8 30 30 7 7 31 31 8 8 32 32 1 1 23 23 1 1 22 22 10 10 37 37 11 11 38 38 12 12 39 39 13 13 40 40 15 15 43 43 15 15 44 44 26 26 27 27 25 25 27 27 25 25 25 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 5 5 5 5 5 5 15 15 15 15 15 15 5 5 9 9 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 27 27 27 27 27 27 4 36 4 36 4 36 22 23 22 23 22 23 1 36 6 14 10 12 10 12 10 12 11 13 11 13 11 13 4 14 4 14 4 14 16 29 16 29 18 31 18 31 17 30 17 30 19 32 19 32 33 34 35 33 34 35 20 37 20 37 21 38 21 38 20 39 20 39 21 40 21 40 25 43 25 43 26 44 26 44 18 41 18 41 19 42 19 42 16 41 16 41 17 42 17 42 24 45 24 45 24 46 24 46 22 45 22 45 23 46 23 46 47 48 49 47 48 49 178.5608 -22.4554 -55.4948 103.489 63.9045 -137.1118 1.7832 -178.3341 -132.2852 47.5975 109.7789 -70.3384 169.5545 10.5179 176.7236 -2.4167 -87.3679 92.0916 145.5011 -35.0394 30.3316 -150.209 130.9719 -48.564 -103.2645 77.1996 13.1806 -166.3553 115.0259 -65.7419 -10.26 168.9723 -128.1665 51.0658 179.7297 0.3358 0.2595 -179.1344 -179.7879 -0.0649 -0.3319 179.391 -179.0413 1.2 0.5038 -179.255 178.9264 -1.6611 -0.6079 178.8046 -50.4078 -169.5463 70.2283 130.4348 11.2963 -108.929 0.019 -179.8477 179.4162 -0.4505 -0.0484 179.7438 179.7122 -0.4957 0.1265 179.947 -179.5976 0.2229 0.2575 -179.7166 -179.1556 0.8703 179.4611 -0.4388 -0.4228 179.6774 -179.6712 0.7597 0.2113 -179.3579 -0.2258 179.9734 179.6407 -0.1601 -0.3056 179.3774 179.9029 -0.4142 0.1532 179.9539 -179.6669 0.1338 0.2012 -179.4822 -179.8248 0.4918 0.3404 -179.7218 -179.7598 0.1781 0.0808 -179.5327 179.6544 0.0408 -0.047 -179.9849 -179.9657 0.0965 -0.1634 179.4455 179.7543 -0.6368 62.6029 -177.1221 -56.592 -117.3147 2.9603 123.4903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 112260 LenC2= 18947 LenP2D= 57855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 6.13D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00352 0.00507 0.00622 0.00779 0.00861 0.01011 0.01111 0.01391 0.01552 0.01589 0.01625 0.01873 0.01921 0.02024 0.02056 0.02072 0.02077 0.02085 0.02087 0.02090 0.02103 0.02105 0.02106 0.02109 0.02111 0.02113 0.02114 0.02116 0.02117 0.02117 0.02119 0.02127 0.02136 0.02164 0.02254 0.02387 0.05485 0.06195 0.06609 0.07093 0.07183 0.07213 0.07286 0.07935 0.09373 0.10688 0.11417 0.12297 0.12949 0.15803 0.15909 0.15985 0.15990 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16006 0.16010 0.16024 0.16058 0.16182 0.16474 0.18683 0.19240 0.19954 0.21232 0.21994 0.21999 0.22002 0.22006 0.22034 0.23375 0.23562 0.23839 0.24099 0.24564 0.25021 0.25032 0.25192 0.25410 0.26111 0.26870 0.28240 0.30007 0.30665 0.30849 0.31913 0.32591 0.33467 0.33603 0.33661 0.33741 0.33790 0.33839 0.33876 0.33992 0.34147 0.34732 0.34850 0.34886 0.34904 0.34916 0.34974 0.35002 0.35039 0.35044 0.35055 0.35092 0.35285 0.41153 0.41530 0.41633 0.41642 0.41728 0.41796 0.42145 0.44601 0.44984 0.45165 0.45256 0.45520 0.45550 0.45573 0.45824 0.45899 0.46043 0.46236 0.48508 0.48679 0.54945 0.60336 0.69637 0.96601 RFO step: Lambda=-2.43792259D-08. 1 2 0.00143654 0.00000067 0.00000037 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3.07658 3.07556 3.70442 3.54004 2.60515 2.48294 1.98032 2.91727 2.90146 2.89604 2.09712 2.67869 2.68129 2.67698 2.67933 2.86696 2.66937 2.07387 2.67220 2.07439 2.66994 2.07256 2.66828 2.06710 2.09783 2.08060 2.09287 2.65415 2.65141 2.67272 2.07098 2.67013 2.07124 2.67184 2.07086 2.67515 2.07152 2.07064 2.07142 2.66525 2.06887 2.67101 2.06701 2.68693 2.68175 2.86844 2.07172 2.07065 2.09061 2.08411 2.08937 2.12444 1.80355 1.91354 1.90800 1.91495 1.76191 2.11948 1.88555 1.81583 2.06752 1.96651 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0.00010 0.00006 -0.00048 -0.00051 0.00030 0.00005 -0.00005 -0.00014 -0.00006 -0.00016 -0.00005 -0.00015 -0.00084 -0.00077 -0.00084 -0.00077 -0.00083 -0.00076 0.00005 0.00029 0.00008 0.00032 0.00005 0.00028 -0.00005 -0.00007 0.00004 0.00003 0.00007 0.00005 -0.00003 -0.00004 0.00012 0.00007 0.00005 0.00000 -0.00009 -0.00010 -0.00002 -0.00003 0.00076 0.00076 0.00078 0.00051 0.00051 0.00053 -0.00003 -0.00002 -0.00001 0.00000 -0.00003 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00003 -0.00007 -0.00005 -0.00003 -0.00001 0.00009 0.00006 0.00005 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00006 0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00004 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00005 0.00004 0.00001 -0.00001 -0.00003 -0.00004 0.00066 0.00064 0.00067 0.00070 0.00068 0.00071 0.00016 0.00009 0.00004 -0.00015 -0.00005 0.00006 -0.00008 0.00009 -0.00006 0.00001 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-0.00003 -0.00005 0.00095 0.00092 0.00096 0.00100 0.00097 0.00100 3.07674 3.07565 3.70445 3.53989 2.60510 2.48300 1.98024 2.91735 2.90140 2.89605 2.09710 2.67868 2.68130 2.67700 2.67932 2.86690 2.66939 2.07387 2.67219 2.07439 2.66993 2.07256 2.66829 2.06710 2.09783 2.08060 2.09288 2.65414 2.65143 2.67270 2.07098 2.67013 2.07124 2.67185 2.07086 2.67513 2.07152 2.07064 2.07142 2.66525 2.06887 2.67099 2.06702 2.68691 2.68176 2.86844 2.07171 2.07065 2.09062 2.08411 2.08936 2.12457 1.80353 1.91349 1.90793 1.91488 1.76199 2.11943 1.88541 1.81582 2.06751 1.96654 1.91629 1.86146 1.99198 1.86496 1.85355 2.08855 2.12084 2.07350 2.08058 2.13195 2.07066 2.06411 2.15333 2.06568 2.10824 2.08413 2.09076 2.11207 2.08547 2.08564 2.10296 2.09219 2.08803 2.10367 2.09527 2.08424 1.94959 1.94142 1.92882 1.87235 1.86857 1.90043 2.05093 2.07041 2.16185 2.09534 2.09257 2.09528 2.09373 2.09211 2.09734 2.09999 2.08841 2.09478 2.10220 2.08637 2.09459 2.08633 2.09807 2.09878 2.08404 2.09928 2.09982 2.05099 2.10027 2.13186 2.04742 2.11711 2.11860 2.07305 2.09935 2.11077 2.11509 2.08156 2.08653 2.11793 2.07532 2.08992 1.93869 1.94822 1.94133 1.88051 1.86843 1.88333 -2.89740 -0.68568 -0.61136 1.60036 1.40607 -2.66540 -0.12129 3.01778 -2.49730 0.64177 1.77363 -1.37049 2.70401 0.64781 3.13916 -0.01512 -1.60073 1.51414 2.44128 -0.72704 0.44015 -2.72817 2.23306 -0.90856 -1.84909 1.29248 0.19426 -2.94736 1.91602 -1.21354 -0.31107 2.84256 -2.36099 0.79264 3.10970 -0.02070 -0.00590 -3.13629 -3.11098 0.03052 0.00411 -3.13757 -3.14126 0.00283 0.00036 -3.13874 -3.14140 -0.00259 0.00017 3.13897 -0.97506 -3.06670 1.10332 2.15384 0.06220 -2.05097 0.00423 -3.13876 3.13458 -0.00841 0.00026 3.13673 3.13935 -0.00736 -0.00066 3.13899 3.14102 -0.00252 -0.00131 -3.13541 -3.14014 0.00895 3.12948 -0.00009 -0.00944 -3.13902 -3.13737 0.01558 0.00153 -3.12872 -0.00068 3.13951 -3.14088 -0.00069 -0.00139 3.12986 -3.13785 -0.00660 -0.00109 -3.14128 -3.14073 0.00227 0.00192 -3.12933 3.13598 0.00473 0.01083 -3.13309 3.14017 -0.00375 0.00523 -3.12933 3.13546 0.00091 -0.00459 3.13934 3.14155 0.00229 -0.00373 3.13077 3.13329 -0.01540 1.11519 -3.06878 -0.96416 -2.02176 0.07746 2.18208 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000007 0.006851 0.001437 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.262856e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 4 4 5 6 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 24 25 26 27 27 27 2 3 5 15 5 9 36 7 8 9 28 10 12 11 13 14 16 29 17 30 18 31 19 32 33 34 35 22 23 20 37 21 38 20 39 21 40 41 42 25 43 26 44 25 26 27 45 46 47 48 49 1.6281 1.6275 1.9603 1.8733 1.3786 1.3139 1.0479 1.5438 1.5354 1.5325 1.1097 1.4175 1.4189 1.4166 1.4178 1.5171 1.4126 1.0974 1.4141 1.0977 1.4129 1.0968 1.412 1.0939 1.1101 1.101 1.1075 1.4045 1.4031 1.4143 1.0959 1.413 1.0961 1.4139 1.0959 1.4156 1.0962 1.0957 1.0962 1.4104 1.0948 1.4134 1.0938 1.4219 1.4191 1.5179 1.0963 1.0957 1.1063 1.1029 1.1056 -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 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 2 2 2 3 3 5 5 1 1 4 7 7 7 8 8 9 6 6 10 6 6 11 4 4 6 7 7 16 8 8 17 7 7 18 8 8 19 9 9 9 33 33 34 1 1 22 10 10 20 11 11 21 12 12 20 13 13 21 16 16 18 17 17 19 15 15 25 15 15 26 25 25 26 22 22 24 23 23 24 24 24 24 47 47 48 1 1 1 1 1 1 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 27 27 27 27 27 27 3 5 15 5 15 15 9 4 36 36 8 9 28 9 28 28 10 12 12 11 13 13 6 14 14 16 29 29 17 30 30 18 31 31 19 32 32 33 34 35 34 35 35 22 23 23 20 37 37 21 38 38 20 39 39 21 40 40 18 41 41 19 42 42 25 43 43 26 44 44 26 27 27 24 45 45 24 46 46 47 48 49 48 49 49 121.7214 103.3358 109.6377 109.3202 109.7187 100.9502 121.4373 108.0341 104.0397 118.4601 112.6726 109.8045 106.6558 114.127 106.8523 106.1981 119.6636 121.5162 118.8029 119.2095 122.1493 118.6413 118.2689 123.3737 118.3537 120.7929 119.4114 119.7926 121.0125 119.4894 119.4979 120.4913 119.8732 119.6355 120.531 120.0496 119.4191 111.7008 111.2369 110.512 107.2772 107.0611 108.8886 117.5095 118.6234 123.8669 120.0541 119.8959 120.0499 119.9615 119.8692 120.1687 120.3198 119.6577 120.0224 120.4467 119.541 120.0109 119.5382 120.2098 120.2519 119.4068 120.2802 120.3103 117.5114 120.3363 122.1485 117.3073 121.3039 121.3855 118.7774 120.2832 120.9388 121.1856 119.2654 119.5488 121.3481 118.9062 119.7445 111.0799 111.6243 111.2292 107.7463 107.0535 107.9056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 15 15 2 2 3 3 5 5 9 9 5 5 8 8 9 9 28 28 7 7 9 9 28 28 7 7 8 8 28 28 6 6 12 12 6 6 10 10 6 6 13 13 6 6 11 11 4 4 4 6 6 6 7 7 29 29 8 8 30 30 7 7 31 31 8 8 32 32 1 1 23 23 1 1 22 22 10 10 37 37 11 11 38 38 12 12 39 39 13 13 40 40 15 15 43 43 15 15 44 44 26 26 27 27 25 25 27 27 25 25 25 26 26 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 5 5 5 5 5 5 15 15 15 15 15 15 5 5 9 9 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 27 27 27 27 27 4 36 4 36 4 36 22 23 22 23 22 23 1 36 6 14 10 12 10 12 10 12 11 13 11 13 11 13 4 14 4 14 4 14 16 29 16 29 18 31 18 31 17 30 17 30 19 32 19 32 33 34 35 33 34 35 20 37 20 37 21 38 21 38 20 39 20 39 21 40 21 40 25 43 25 43 26 44 26 44 18 41 18 41 19 42 19 42 16 41 16 41 17 42 17 42 24 45 24 45 24 46 24 46 22 45 22 45 23 46 23 46 47 48 49 47 48 -166.0295 -39.3017 -35.0557 91.6721 80.5389 -152.7333 -6.9298 172.9223 -143.0609 36.7911 101.6414 -78.5065 154.958 37.1391 179.8263 -0.8867 -91.6783 86.7892 139.9121 -41.6204 25.2531 -156.2794 127.9931 -52.0115 -105.8897 74.1057 11.1785 -168.8261 109.7877 -69.5357 -17.8165 162.8602 -135.2614 45.4153 178.1684 -1.1904 -0.3407 -179.6996 -178.2438 1.7486 0.2365 -179.771 -179.9867 0.1586 0.0177 -179.837 -179.9842 -0.1427 0.0113 179.8527 -55.9189 -175.7598 63.1614 123.3675 3.5266 -117.5522 0.2442 -179.8361 179.6006 -0.4797 0.0159 179.7229 179.8706 -0.4224 -0.0365 179.8517 179.971 -0.1408 -0.0741 -179.6469 -179.9165 0.5107 179.3049 -0.0079 -0.5387 -179.8515 -179.7574 0.8951 0.0846 -179.2629 -0.0384 179.8812 -179.9579 -0.0384 -0.0778 179.3285 -179.7839 -0.3776 -0.0644 -179.9839 -179.9522 0.1283 0.107 -179.2992 179.6778 0.2716 0.6199 -179.514 179.9194 -0.2146 0.3016 -179.2961 179.6486 0.0509 -0.2631 179.8712 179.9948 0.1291 -0.2141 179.3802 179.5262 -0.8795 63.841 -175.8808 -55.2971 -115.8955 4.3827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 356.31259999999975 AuxInfo=1/0/N:27,14,20,21,16,18,17,19,10,12,11,13,25,26,22,23,24,9,7,8,15,6,4,5,2,3,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.1,26.1/rA:49SO1O1N2NCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s4s6;s7;s8;s7;s8;s9;s1;s10;s11;s12;s13;s16s18;s17s19;s15;s15;;s22s24;s23s24;s24;s6;s10;s11;s12;s13;s14;s14;s14;s5;s16;s17;s18;s19;s20;s21;s22;s23;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.452893 0.000000 1.440835 2.490875 0.000000 2.600682 3.703915 3.008813 0.000000 1.748847 2.477483 2.605169 1.363106 0.000000 4.981108 6.127155 5.092191 2.425177 3.716571 0.000000 5.866608 6.997797 5.676706 3.451862 4.653397 1.518756 0.000000 4.920352 6.247314 4.914037 2.764637 4.105937 1.519099 2.493623 0.000000 3.850250 4.814487 4.182696 1.302671 2.344022 1.524391 2.511518 2.547863 0.000000 7.238845 8.373916 7.055650 4.768213 5.989772 2.517490 1.403651 3.287104 3.737104 0.000000 5.609954 6.891070 5.817486 3.645200 4.869111 2.520346 3.643271 1.403479 3.486803 4.109973 0.000000 5.632668 6.699808 5.185886 3.595531 4.585698 2.549585 1.402316 3.363117 2.920643 2.424705 4.697091 0.000000 4.761195 6.186027 4.373832 3.132648 4.365615 2.549086 2.987278 1.402952 3.291912 3.865567 2.423871 3.352457 0.000000 4.655450 5.267273 5.121321 2.502688 2.937942 2.559675 3.110984 3.899147 1.499485 4.107472 4.722577 3.405805 4.719936 0.000000 1.712371 2.601371 2.607997 3.143055 2.745189 5.225341 6.371705 4.766589 4.392713 7.634620 5.050347 6.446611 4.678386 5.428101 0.000000 8.217576 9.326953 7.866375 5.869520 7.023112 3.808004 2.426959 4.519223 4.873357 1.397265 5.405624 2.796477 4.820163 5.087332 8.760785 0.000000 6.102782 7.432189 6.209938 4.592155 5.723147 3.810943 4.787936 2.427985 4.702290 5.193847 1.397851 5.711403 2.795959 6.031065 5.250122 6.375398 0.000000 6.848758 7.862331 6.248929 4.966502 5.874405 3.829171 2.425885 4.575123 4.280654 2.795662 5.863867 1.397556 4.421082 4.540291 7.750337 2.418955 6.803404 0.000000 5.336272 6.786571 4.888305 4.198324 5.303239 3.829206 4.309639 2.426896 4.559888 5.001384 2.795247 4.670078 1.397213 6.028819 4.895968 5.886402 2.418571 5.609300 0.000000 8.052323 9.104926 7.521328 5.954864 6.977604 4.323824 2.805338 5.052613 5.095408 2.423946 6.165645 2.424421 5.057808 5.270489 8.815377 1.398508 7.096325 1.398225 6.158718 0.000000 5.984047 7.389086 5.800784 4.827716 5.918107 4.325751 5.060317 2.806953 5.145503 5.573225 2.424130 5.703871 2.424613 6.591844 5.181493 6.586577 1.397989 6.698170 1.398749 7.095480 0.000000 2.695775 2.910862 3.750347 4.337581 3.727001 6.410235 7.646445 5.970871 5.519830 8.880307 6.046603 7.781279 5.990461 6.394155 1.402634 10.054945 6.152273 9.101613 6.099134 10.157243 6.182696 0.000000 2.708802 3.894838 3.126933 3.147586 3.349419 4.695675 5.858871 3.880466 4.269711 7.008156 4.005688 6.095423 3.707187 5.555683 1.399257 8.159261 3.978502 7.392550 3.680342 8.331306 3.823189 2.423538 0.000000 4.517169 5.194834 5.218506 5.273977 5.255694 6.661756 7.985760 5.767281 6.286918 9.003848 5.360046 8.406840 5.793461 7.425484 2.804871 10.249475 4.969428 9.731041 5.435086 10.580647 5.013423 2.426203 2.426060 0.000000 3.992622 4.301037 4.920116 5.267532 4.886465 7.044295 8.368608 6.398114 6.368048 9.499797 6.182091 8.663435 6.459628 7.326268 2.423744 10.734726 6.039897 10.004387 6.325067 10.965471 6.117349 1.392004 2.799234 1.408861 0.000000 4.004686 5.024228 4.466397 4.339024 4.605956 5.525357 6.770468 4.503911 5.318605 7.773405 4.198640 7.185271 4.420059 6.605574 2.423846 8.979365 3.791828 8.477203 4.037050 9.296526 3.707065 2.798175 1.396611 1.402946 2.429781 0.000000 6.009192 6.641804 6.673012 6.621002 6.689499 7.746982 9.093005 6.739693 7.536421 9.990603 6.083094 9.629826 6.806396 8.677703 4.296962 11.258678 5.452481 10.941213 6.249457 11.696255 5.547995 3.787815 3.797622 1.492143 2.508373 2.517305 0.000000 5.729106 6.776527 6.033685 3.158771 4.332914 1.128258 2.154047 2.152374 2.123178 2.620870 2.566366 3.401703 3.439196 2.697406 5.830266 3.994916 3.957501 4.544094 4.569990 4.783197 4.779326 6.877962 5.303699 6.995260 7.401793 5.961993 7.965321 0.000000 7.672303 8.815698 7.632436 5.127043 6.383016 2.713423 2.166058 3.331999 4.070639 1.088253 3.784156 3.413569 4.167384 4.443518 7.868121 2.154645 4.865410 3.883852 5.166715 3.407237 5.466018 9.035952 7.158123 8.947677 9.525962 7.761702 9.815916 2.404189 0.000000 6.070515 7.228536 6.476404 3.980835 5.121475 2.719211 3.939780 2.166454 3.615013 4.249542 1.087922 5.146596 3.413358 4.596746 5.502797 5.609580 2.153505 6.315042 3.883117 6.513310 3.406106 6.360912 4.603785 5.703670 6.452944 4.721511 6.347469 2.301414 3.717457 0.000000 4.694016 5.722886 4.181969 2.968510 3.779123 2.766767 2.166294 3.466341 2.623171 3.415735 4.852123 1.090729 3.285180 3.215034 5.666438 3.887170 5.809298 2.157740 4.584676 3.410351 5.703807 7.001705 5.472052 7.845489 7.980043 6.677192 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7.630013 6.964109 7.888111 5.485531 3.942316 6.217638 6.202814 3.442765 7.294250 3.445296 6.216073 6.412893 9.860889 2.181871 8.221858 2.181901 7.277304 1.095734 8.217781 11.175181 9.615614 12.047555 12.196678 10.805735 13.335361 5.896655 4.347690 7.595171 4.346552 5.640466 6.313292 5.916751 7.498063 7.731012 2.514467 9.112744 2.514208 7.549975 0.000000 6.991949 8.585465 6.528601 5.909731 6.962317 5.480693 6.253361 3.945726 6.274346 6.815577 3.443127 6.794145 3.447707 7.732911 6.182539 7.783371 2.181733 7.765224 2.184451 8.220695 1.096150 7.230000 4.820860 5.977481 7.122330 4.695526 6.405280 5.879227 6.730967 4.345962 6.704350 4.343966 8.433908 8.057249 8.063591 7.909691 8.392040 2.516508 8.361291 2.517125 9.102755 0.000000 2.912282 2.576857 4.310603 4.942592 3.931345 7.324008 8.322090 7.172685 6.147763 9.697930 7.679089 8.099709 6.946569 6.698742 2.173594 10.719940 7.961312 9.297036 7.252862 10.544210 7.761070 1.094800 3.457707 3.470222 2.197969 3.930048 4.746410 7.951237 10.067517 8.107680 7.128743 6.830772 6.615880 7.789231 6.402692 4.389205 11.760455 8.579365 9.361966 7.379179 11.473107 8.250986 0.000000 2.955359 4.494973 2.873790 3.076796 3.512668 4.489667 5.430758 3.620054 4.182808 6.675152 4.148842 5.422259 2.952133 5.547258 2.181698 7.701907 4.136192 6.644314 2.925925 7.692548 3.576514 3.463827 1.093816 3.465542 3.932927 2.191937 4.746466 5.297838 7.000567 4.987529 4.705473 3.116505 5.874898 6.353130 5.771872 4.481808 8.671343 4.970300 6.942454 3.081770 8.655492 4.129106 4.351131 0.000000 4.981447 5.063777 6.141714 6.495259 5.812488 8.587595 9.795408 8.081201 7.669278 11.089709 8.192429 9.803977 7.864910 8.401414 3.403469 12.237360 8.104035 11.084240 7.769747 12.238855 7.894141 2.168605 3.935513 2.181985 1.096306 3.439334 2.751237 9.087459 11.285251 8.602272 8.926972 8.037451 8.575071 9.427165 7.991325 6.504464 13.221199 8.458246 11.267777 7.881557 13.222276 8.102989 2.529061 5.029226 0.000000 4.994560 6.250160 5.224339 5.200049 5.520644 6.327718 7.479138 5.177454 6.187567 8.556267 5.021800 7.724850 4.712332 7.495721 3.399608 9.687779 4.395338 8.961567 4.034214 9.873745 3.852066 3.931293 2.166966 2.181175 3.440549 1.095743 2.765512 6.868503 8.644292 5.741337 7.127203 5.247110 7.997928 8.260252 7.475280 6.549873 10.552622 4.750701 9.341206 4.140999 10.853702 3.826135 5.025681 2.512878 4.348337 0.000000 6.657315 7.228178 7.324682 7.791309 7.555910 9.431655 10.647345 8.491819 8.928078 11.823642 8.323364 10.769988 8.084936 9.978861 4.819219 12.974694 7.750503 12.021768 7.491694 13.069604 7.312616 4.223368 4.487074 2.176221 2.896099 3.262346 1.106303 9.925935 11.926878 8.867676 10.004265 8.460386 10.333979 10.896175 9.703611 8.447103 13.888217 7.901626 12.267991 7.444040 14.044329 7.126101 5.011305 5.390593 2.856062 3.495664 0.000000 6.679508 7.579165 7.227958 7.189969 7.244178 8.452859 9.725210 7.374132 8.183534 10.780581 6.987731 10.035104 7.075264 9.328317 4.833327 11.978060 6.270219 11.311535 6.365990 12.225045 5.928529 4.646019 4.073434 2.180414 3.470819 2.662245 1.102862 8.847176 10.767356 7.502990 9.408742 7.641976 9.846941 10.134739 9.085567 8.232458 12.817640 6.288600 11.690613 6.457282 13.224602 5.674445 5.624973 4.769988 3.821485 2.410638 1.784374 0.000000 6.667458 7.254659 7.577415 7.347432 7.118034 8.881640 10.243848 8.046362 8.351000 11.358697 7.701199 10.557708 7.939665 9.272813 4.825732 12.612870 7.242471 11.896082 7.494095 12.862888 7.133064 4.186130 4.530885 2.177595 2.841402 3.315544 1.105646 9.201168 11.334052 8.047506 9.869761 8.446386 9.743581 10.145363 8.844116 8.014755 13.482436 7.262136 12.268751 7.703759 13.894786 7.073225 4.955901 5.449613 2.753790 3.575240 1.778705 1.785651 0.000000 0.2799237 0.1132834 0.0922564 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= 308 308 308 308 308 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 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= 22155 NPrTT= 112260 LenC2= 18620 LenP2D= 56279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 7.74D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 306 306 306 307 307 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1506.99491883317 -1506.92688085930 0.068037973869 -1507.44889178145 -0.522010922155 -1507.52680230763 -0.077910526174 -1507.69856846412 -0.171766156494 -1507.72222603736 -0.023657573241 -1507.72615194031 -0.003925902946 -1507.72681302233 -0.000661082019 -1507.72684712320 -0.000034100872 -1507.72685142308 -0.000004299878 -1507.72679762984 0.000053793241 -1507.72681318477 -0.000015554934 -1507.72680891759 0.000004267179 -1507.72681375248 -0.000004834892 -1507.72681389604 -0.000000143556 -1507.72681389908 -0.000000003040 -1507.72681389932 -0.000000000243 -1507.72681389929 0.000000000034 -1507.72681389929 -0.000000000003 -1507.72681390 19 1.503355478766e+03 -8.770228872604e+03 3.138220975706e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 939524096 MDV= 939311179 LenX= 939311179 LenY= 939207054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.69147740e-01 1.59971891e+00 1.47249648e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015792035 0.063411392 0.088553353 0.093375475 -0.144117855 0.050980029 -0.081813400 0.007763913 -0.174112324 0.000986932 0.009107679 -0.002100749 -0.034458428 0.010028360 0.025785462 0.003650139 0.002808730 0.008290656 0.003048521 0.000876468 0.009250811 -0.003057489 -0.003295837 0.008836959 -0.004868020 0.006532087 -0.000468171 -0.001354256 0.002163303 0.001666886 -0.000441979 0.000208602 0.002314056 0.004557599 -0.004020262 -0.002796125 -0.003104168 -0.006598079 -0.004044082 -0.001135453 -0.007133544 0.005005975 0.033363036 0.055247795 0.012007639 -0.007754100 0.007059172 0.002836357 0.004182735 0.008556836 0.005113687 -0.000956389 -0.007297284 -0.007343988 -0.000104949 -0.002068826 -0.010360503 -0.008990736 -0.002040510 -0.004675348 0.004707957 0.007802046 -0.004611225 0.005428154 -0.020491543 0.005532674 -0.019921735 0.001676923 -0.009865103 0.003848418 0.004591409 0.001380415 -0.000788364 0.002091930 -0.000938539 -0.000518775 0.000646921 -0.000577816 0.007187446 0.010931367 0.001743984 0.000694038 -0.002384436 -0.009835826 0.001629685 0.003730901 0.004237154 -0.001254688 -0.000520894 0.005986848 0.003248105 -0.002361370 0.000090552 -0.001287722 -0.000696250 -0.001192167 0.001012756 -0.006577127 -0.001470191 -0.000815361 0.002856263 -0.001427931 0.004101483 -0.001444470 0.005004166 0.009403045 -0.005776306 -0.002309509 -0.004141723 0.002645318 0.001206407 0.002118072 0.004527361 0.002552021 -0.000636961 -0.003368017 -0.003115466 0.000649150 -0.000388135 -0.004388192 -0.004895816 -0.001011622 -0.002105888 0.002598304 0.004588102 -0.003028945 -0.002034096 -0.000023139 -0.000657784 0.003868602 -0.001492306 0.001203317 0.004760759 -0.000649274 0.001727073 -0.001021424 0.002498434 -0.000638945 0.003701317 -0.000233635 -0.001576522 -0.002970896 0.001874690 -0.001234411 0.001997234 -0.000235282 0.003569268 0.174112324 0.024843720 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1507.80444703312 -1507.80446605971 -0.000019026588 -1507.80446150170 0.000004558010 -1507.80446623695 -0.000004735249 -1507.80446640092 -0.000000163968 -1507.80446641062 -0.000000009703 -1507.80446641284 -0.000000002222 -1507.80446641313 -0.000000000282 -1507.80446641308 0.000000000048 -1507.80446641 9 1.501103865708e+03 -8.595016935899e+03 3.052426429754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 939524096 MDV= 939311179 LenX= 939311179 LenY= 939207054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74108 1.22729 0.97870 1.00405 1.15128 0.59435 1.79747 1.79689 1.79583 0.20921 0.20851 0.20953 0.70365 0.70525 0.68126 0.45651 0.37923 0.41496 1.13287 0.85888 0.98075 1.01479 1.14629 0.91087 1.20271 0.46290 0.33880 0.49671 1.13288 0.85889 0.98138 1.01693 1.10465 1.22057 0.92833 0.43870 0.49544 0.34085 1.15979 0.83020 0.89015 0.75648 0.92376 0.96514 1.01246 0.02862 0.11635 0.28043 1.15980 0.83047 0.86377 0.91338 1.01862 0.92621 0.95053 0.30366 0.14316 0.38374 1.17426 0.81386 0.71517 0.75960 0.87524 0.87394 0.90253 0.10302 0.10197 0.19380 1.17442 0.81392 0.75426 0.40808 0.89209 0.84396 0.83497 -0.14840 -0.05264 -0.02539 1.17441 0.81389 0.75618 0.39666 0.79160 0.87865 0.90399 0.10778 -0.12347 -0.24519 1.17444 0.81400 0.76465 0.38223 0.83137 0.86763 0.83050 -0.03288 0.07339 0.17706 1.17439 0.81403 0.75150 0.55608 0.91084 0.84841 0.85373 0.06710 0.22343 0.23828 1.17439 0.81402 0.75164 0.55791 0.79939 0.89501 0.91750 0.23246 0.09719 0.21828 1.17438 0.81402 0.75134 0.56243 0.93762 0.84261 0.83693 0.16251 0.17516 0.13473 1.17438 0.81396 0.75394 0.56291 0.78530 0.91898 0.90826 0.18762 0.14953 0.09477 1.17418 0.81432 0.72309 0.71594 0.93683 0.90323 0.89819 0.24468 0.18502 0.18877 1.17444 0.81387 0.75078 0.58653 0.85206 0.85622 0.86805 -0.01819 -0.04243 0.20439 1.17442 0.81414 0.75540 0.52731 0.92921 0.83793 0.83604 0.13078 0.12680 0.09264 1.17441 0.81414 0.75455 0.52489 0.79006 0.90791 0.90676 0.19357 0.14667 0.01357 1.17441 0.81411 0.75481 0.53607 0.90906 0.84685 0.84804 -0.03888 0.19542 0.20251 1.17441 0.81411 0.75323 0.53532 0.79154 0.89046 0.92477 0.21712 0.00067 0.16554 1.17442 0.81416 0.75509 0.54011 0.92553 0.83525 0.84135 0.09292 0.12555 0.14084 1.17442 0.81417 0.75399 0.54021 0.79477 0.90404 0.90384 0.23339 0.10957 0.02762 1.17439 0.81404 0.75545 0.54760 0.88392 0.96208 0.76820 -0.00899 0.17584 0.19568 1.17440 0.81395 0.75984 0.53792 0.95085 0.89133 0.76719 0.17410 -0.09646 0.19830 1.17446 0.81404 0.76284 0.38649 0.89594 0.90609 0.75715 -0.12523 -0.18003 0.15328 1.17439 0.81407 0.75227 0.55417 0.91874 0.90437 0.78854 0.19958 -0.00540 0.23582 1.17440 0.81402 0.75399 0.55542 0.89298 0.93282 0.78209 0.05896 0.21393 0.23202 1.17419 0.81433 0.72333 0.73404 0.90605 0.89984 0.92847 0.19683 0.19684 0.22749 0.51345 0.26314 0.51636 0.25240 0.51710 0.25994 0.51439 0.21785 0.51554 0.23048 0.50483 0.26412 0.50897 0.23290 0.50312 0.24287 0.48611 0.21810 0.51606 0.25799 0.51645 0.26011 0.51574 0.25348 0.51576 0.25045 0.51574 0.25428 0.51618 0.25650 0.50656 0.20609 0.50560 0.19669 0.51428 0.24378 0.51408 0.24048 0.50646 0.25561 0.51083 0.26023 0.50713 0.25802 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 S O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.944952 -0.545561 -0.518615 0.036611 -0.493326 -0.513382 0.504745 0.545492 0.117602 -0.437789 -0.457790 -0.391720 -0.349663 -0.784262 -0.045711 -0.224677 -0.226549 -0.242403 -0.267173 -0.245246 -0.256014 -0.268214 -0.171422 0.454968 -0.336538 -0.410632 -0.801404 0.223412 0.231242 0.222961 0.267755 0.253976 0.231046 0.258132 0.254016 0.295797 0.225942 0.223435 0.230784 0.233785 0.229981 0.227319 0.287346 0.297707 0.241937 0.245442 0.237921 0.228938 0.234847 0.00000 -3.97614055e-02 1.48512031e+00 1.34270927e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1011 3.7748 3.4128 5.0899 -136.5349 -169.1801 -163.5515 18.4680 -0.7680 -5.2878 19.8872 -12.7579 -7.1293 18.4680 -0.7680 -5.2878 49.2819 102.5432 5.5352 -27.6750 44.9993 11.6548 -38.9495 15.2067 17.4203 -32.1449 -9492.4741 -3940.8120 -1224.4244 58.7079 265.9494 199.8065 8.6226 26.5842 29.7715 -2543.4444 -2068.0350 -812.4853 105.7103 17.4669 7.0799 0 -1507.8044664 7.715E-9 1.198E-5 14.7856755,-9.4851982,-5.3004773,13.7305277,-0.5709631,-3.9313175 C01 [X(C22H22N2O2S1)] -0.0397614 1.4851203 1.3427093 @ -0.000009412 0.000045284 0.000035396 0.000029838 -0.000042104 0.000014035 -0.000019255 0.000011555 -0.000010583 0.000070233 -0.000008177 -0.000001580 -0.000031201 -0.000013635 -0.000022814 0.000018734 0.000003351 -0.000010534 -0.000010623 -0.000002554 0.000005609 -0.000007198 -0.000013357 -0.000004530 -0.000042086 -0.000007292 0.000024099 0.000005707 0.000001105 -0.000000411 0.000007743 0.000016940 -0.000004013 -0.000003925 -0.000001049 -0.000000298 -0.000000372 -0.000001892 0.000008803 0.000012350 0.000012293 -0.000006684 -0.000025572 -0.000010297 -0.000006753 -0.000003750 -0.000003036 -0.000002449 -0.000006183 -0.000006350 0.000003083 0.000001862 -0.000003172 0.000002829 0.000004699 0.000002815 -0.000005072 -0.000003302 0.000001296 0.000004310 -0.000000002 -0.000006054 -0.000012947 -0.000006008 -0.000004203 0.000010086 0.000012052 0.000006439 -0.000006003 0.000003543 -0.000002965 0.000000688 0.000002050 0.000005221 0.000003983 -0.000001904 -0.000004303 -0.000011295 -0.000003661 -0.000000103 -0.000000577 0.000002550 0.000000076 -0.000000712 -0.000000863 0.000002067 -0.000001816 -0.000000226 0.000000539 -0.000004148 0.000001454 0.000000352 0.000004917 -0.000002235 -0.000004727 -0.000000380 0.000001952 0.000001901 0.000006793 -0.000000996 0.000003989 0.000002093 -0.000003621 0.000004937 0.000010965 0.000007346 0.000028528 0.000000672 -0.000000267 0.000000516 0.000001341 0.000001371 0.000002582 -0.000007846 -0.000000830 -0.000003545 0.000003780 -0.000000046 -0.000004698 -0.000003478 -0.000000054 -0.000004067 0.000003030 -0.000001190 -0.000000500 -0.000006674 0.000000756 0.000001074 0.000003158 -0.000001798 -0.000003446 0.000001157 -0.000001154 -0.000000506 0.000000389 0.000000330 -0.000002263 -0.000002948 -0.000000879 0.000001479 -0.000008139 -0.000000426 0.000000847 -0.000002529 0.000004465 -0.000000892 -0.000006002 356.31259999999975 AuxInfo=1/0/N:27,14,20,21,16,18,17,19,10,12,11,13,25,26,22,23,24,9,7,8,15,6,4,5,2,3,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.1,26.1/rA:49SO1O1N2NCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s4s6;s7;s8;s7;s8;s9;s1;s10;s11;s12;s13;s16s18;s17s19;s15;s15;;s22s24;s23s24;s24;s6;s10;s11;s12;s13;s14;s14;s14;s5;s16;s17;s18;s19;s20;s21;s22;s23;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000280405 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C22H22N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.31259999999975 0 1 AuxInfo=1/0/N:27,14,20,21,16,18,17,19,10,12,11,13,25,26,22,23,24,9,7,8,15,6,4,5,2,3,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.1,26.1/rA:49SO1O1N2NCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s4s6;s7;s8;s7;s8;s9;s1;s10;s11;s12;s13;s16s18;s17s19;s15;s15;;s22s24;s23s24;s24;s6;s10;s11;s12;s13;s14;s14;s14;s5;s16;s17;s18;s19;s20;s21;s22;s23;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10834.inp" -scrdir="/scratch/" chk=000280405-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 000280405 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000023 0.117109 0.024725 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.421663e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2533.6822216104 322 748 322 100 100 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.31259999999975 AuxInfo=1/0/N:27,14,20,21,16,18,17,19,10,12,11,13,25,26,22,23,24,9,7,8,15,6,4,5,2,3,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.1,26.1/rA:49SO1O1N2NCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s4s6;s7;s8;s7;s8;s9;s1;s10;s11;s12;s13;s16s18;s17s19;s15;s15;;s22s24;s23s24;s24;s6;s10;s11;s12;s13;s14;s14;s14;s5;s16;s17;s18;s19;s20;s21;s22;s23;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628056 0.000000 1.627517 2.843542 0.000000 2.723327 3.986258 3.056118 0.000000 1.960294 2.822338 2.933026 1.378588 0.000000 5.069813 6.372800 4.898569 2.445876 3.740485 0.000000 5.750808 6.976346 5.235353 3.428935 4.614229 1.543751 0.000000 5.092852 6.601574 4.785924 2.820795 4.181771 1.535387 2.562787 0.000000 3.956073 5.067810 4.142140 1.313916 2.348691 1.532518 2.516927 2.574812 0.000000 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1.403065 8.647612 4.830696 7.554258 3.936746 8.642119 4.383035 2.477413 0.000000 4.668839 5.427855 5.442026 5.625451 5.404058 7.354994 8.579632 6.542829 6.769118 9.794112 6.520669 8.707798 6.225392 7.809926 2.795616 10.956619 6.199027 9.996563 5.884389 11.051933 5.872259 2.467329 2.469563 0.000000 4.125005 4.491227 5.196765 5.545434 4.981148 7.599601 8.783979 7.043378 6.745768 10.078590 7.204902 8.790799 6.779264 7.589804 2.406644 11.213233 7.124258 10.070290 6.689929 11.213493 6.869606 1.410391 2.839212 1.421860 0.000000 4.136145 5.266628 4.599097 4.720486 4.795711 6.234366 7.397781 5.292525 5.833181 8.583234 5.329768 7.539326 4.867535 7.042250 2.405409 9.715231 4.972798 8.805769 4.469478 9.818587 4.529240 2.835606 1.413440 1.419121 2.445067 0.000000 6.186673 6.893481 6.912884 7.000602 6.847713 8.538035 9.816978 7.606918 8.071806 10.956659 7.359081 10.043489 7.324903 9.117929 4.313506 12.154095 6.823120 11.337249 6.784197 12.331859 6.517714 3.853527 3.861153 1.517915 2.549994 2.555957 0.000000 5.923586 7.151589 5.923696 3.209360 4.389894 1.109749 2.144009 2.139367 2.128148 2.617159 2.564108 3.424407 3.448340 2.736350 6.364792 4.016585 3.974309 4.582451 4.591102 4.823300 4.807377 7.463876 5.974305 7.876306 8.147570 6.823151 8.966458 0.000000 7.717854 8.962919 7.317833 5.153521 6.377159 2.747715 2.177515 3.483424 4.049952 1.097446 3.917552 3.436116 4.406749 4.413141 8.355520 2.177208 5.072529 3.916269 5.456032 3.441798 5.744989 9.573398 7.862659 9.933126 10.293828 8.743976 11.001814 2.377809 0.000000 6.589341 7.987576 6.660180 4.169872 5.352236 2.733438 3.955418 2.177775 3.681535 4.278946 1.097723 5.169974 3.433784 4.627279 6.371294 5.641990 2.175597 6.344375 3.911989 6.548390 3.439100 7.382132 5.592305 7.060407 7.678610 5.996378 7.846001 2.288864 3.749966 0.000000 4.282050 5.379854 3.478161 2.889503 3.697727 2.796264 2.183177 3.463800 2.694022 3.438365 4.868761 1.096752 3.264911 3.447981 5.563101 3.921154 5.833400 2.175209 4.573166 3.442180 5.716613 6.845608 5.517614 7.940693 7.927931 6.830175 9.332876 3.791375 4.346244 5.398027 0.000000 4.309118 5.841142 3.357896 3.008168 4.147902 2.804931 2.927877 2.181757 3.283099 4.043724 3.433721 2.765242 1.093864 4.686117 4.802629 4.812241 3.918747 3.799968 2.169699 4.715615 3.440045 6.202258 4.168033 6.564657 6.951902 5.245136 7.784059 3.842302 4.623515 4.344195 2.439163 0.000000 4.505667 4.980145 4.876731 2.832671 2.853345 3.385892 3.624475 4.696161 2.186222 4.626677 5.676372 3.598316 5.306854 1.110126 5.795295 5.429878 6.948960 4.581627 6.645768 5.414125 7.372081 6.645697 6.232341 8.163596 7.793202 7.445573 9.550312 3.700445 5.091072 5.648601 3.293942 4.977672 0.000000 5.745745 6.494225 5.999603 3.386134 3.945135 2.664327 2.952213 4.154595 2.173476 3.550216 4.888498 3.572390 5.138115 1.101007 6.711354 4.529320 6.280910 4.543930 6.473312 4.957918 6.967345 7.637742 6.836949 8.737407 8.602056 7.904800 9.999465 2.475815 3.717112 4.606057 3.753644 5.076869 1.780619 0.000000 4.870525 5.433685 5.591912 2.856309 2.917392 3.334937 4.186621 4.493208 2.169274 5.070676 5.068793 4.670479 5.423237 1.107501 5.645155 6.170310 6.341540 5.843391 6.624706 6.507519 7.028711 6.337641 5.982012 7.568636 7.273225 6.964298 8.815462 3.249651 5.175298 4.787795 4.455829 5.444453 1.783359 1.796737 0.000000 2.436725 2.785483 3.326022 2.091790 1.047938 4.142629 4.776862 4.867847 2.651268 6.082818 5.826143 4.523517 5.095169 2.657263 3.787745 6.982135 6.807898 5.672313 6.188451 6.810406 6.970812 4.507484 4.553391 6.325638 5.759511 5.793039 7.779780 4.747342 6.574718 6.047565 3.715910 4.735247 2.269398 3.728391 2.743390 0.000000 9.110705 10.253524 8.393675 6.870346 7.998420 4.737262 3.450443 5.460796 5.840445 2.177057 6.143764 3.920336 5.926649 6.031098 10.049476 1.095918 7.129145 3.438514 6.939409 2.180309 7.489604 11.342931 9.625557 11.893021 12.197591 10.639512 13.043216 4.701246 2.504097 6.168733 5.017069 5.784457 6.338550 5.271745 6.974189 8.000054 0.000000 7.436599 8.957668 7.362309 5.639006 6.753283 4.724851 5.795237 3.452577 5.622655 6.136977 2.178231 6.781758 3.920971 6.835065 6.695242 7.336936 1.096054 7.884847 3.438837 8.134850 2.180459 7.636745 5.526238 6.533053 7.549248 5.431165 6.942574 4.641438 5.690984 2.500452 6.881814 5.014786 7.767019 6.980202 6.973962 7.650539 7.816959 0.000000 6.456294 7.325366 5.377146 5.377217 6.074853 4.758770 3.447659 5.439963 4.990465 3.914677 6.782035 2.174704 5.125117 5.361604 7.874008 3.438339 7.680578 1.095850 6.259271 2.179536 7.458545 9.150840 7.818972 10.278922 10.271736 9.123074 11.661288 5.546157 5.012105 7.282032 2.497440 4.236335 5.008009 5.294892 6.454697 5.875686 4.346805 8.713946 0.000000 5.509013 7.101532 4.584574 4.833158 5.835463 4.756481 5.137600 3.445864 5.359834 5.965350 3.910448 5.174628 2.172945 6.864906 5.218729 6.709584 3.437492 6.017286 1.096203 6.736277 2.181284 6.498716 4.074145 5.993537 6.806644 4.587267 6.874566 5.565359 6.292473 5.008166 4.902889 2.489787 7.282713 7.289473 7.431063 6.651592 7.508143 4.348172 6.378648 0.000000 8.612873 9.587502 7.630014 6.964109 7.888112 5.485531 3.942316 6.217639 6.202815 3.442765 7.294250 3.445296 6.216074 6.412894 9.860889 2.181871 8.221859 2.181901 7.277304 1.095734 8.217781 11.175182 9.615614 12.047555 12.196678 10.805735 13.335361 5.896656 4.347690 7.595171 4.346553 5.640466 6.313292 5.916751 7.498063 7.731012 2.514468 9.112745 2.514208 7.549975 0.000000 6.991949 8.585465 6.528602 5.909731 6.962317 5.480694 6.253362 3.945726 6.274346 6.815578 3.443127 6.794146 3.447706 7.732911 6.182539 7.783371 2.181734 7.765225 2.184451 8.220696 1.096151 7.230000 4.820860 5.977481 7.122330 4.695526 6.405280 5.879227 6.730967 4.345962 6.704350 4.343966 8.433908 8.057249 8.063591 7.909690 8.392040 2.516509 8.361291 2.517125 9.102756 0.000000 2.912282 2.576857 4.310602 4.942592 3.931345 7.324008 8.322091 7.172685 6.147763 9.697930 7.679089 8.099709 6.946569 6.698742 2.173594 10.719940 7.961312 9.297036 7.252862 10.544210 7.761070 1.094800 3.457707 3.470222 2.197969 3.930048 4.746411 7.951237 10.067517 8.107681 7.128742 6.830772 6.615880 7.789231 6.402693 4.389205 11.760455 8.579365 9.361966 7.379180 11.473107 8.250986 0.000000 2.955360 4.494973 2.873790 3.076796 3.512668 4.489668 5.430758 3.620053 4.182808 6.675151 4.148841 5.422259 2.952132 5.547258 2.181699 7.701906 4.136192 6.644314 2.925925 7.692548 3.576514 3.463827 1.093816 3.465542 3.932927 2.191937 4.746467 5.297839 7.000567 4.987529 4.705473 3.116506 5.874898 6.353130 5.771873 4.481807 8.671343 4.970300 6.942453 3.081770 8.655492 4.129106 4.351132 0.000000 4.981448 5.063777 6.141713 6.495259 5.812487 8.587595 9.795408 8.081200 7.669278 11.089708 8.192428 9.803977 7.864910 8.401414 3.403469 12.237359 8.104034 11.084239 7.769747 12.238855 7.894140 2.168605 3.935513 2.181984 1.096306 3.439333 2.751236 9.087458 11.285250 8.602272 8.926971 8.037451 8.575071 9.427165 7.991325 6.504464 13.221198 8.458245 11.267777 7.881557 13.222276 8.102988 2.529062 5.029226 0.000000 4.994561 6.250160 5.224339 5.200049 5.520644 6.327718 7.479139 5.177454 6.187566 8.556266 5.021800 7.724850 4.712331 7.495720 3.399609 9.687779 4.395338 8.961567 4.034214 9.873745 3.852066 3.931292 2.166966 2.181174 3.440548 1.095743 2.765513 6.868503 8.644292 5.741337 7.127203 5.247111 7.997928 8.260252 7.475280 6.549873 10.552622 4.750700 9.341206 4.141000 10.853702 3.826135 5.025681 2.512878 4.348337 0.000000 6.657315 7.228178 7.324682 7.791309 7.555909 9.431655 10.647345 8.491819 8.928078 11.823641 8.323363 10.769988 8.084935 9.978861 4.819219 12.974694 7.750502 12.021767 7.491694 13.069604 7.312615 4.223368 4.487075 2.176221 2.896099 3.262346 1.106302 9.925934 11.926878 8.867676 10.004264 8.460387 10.333979 10.896174 9.703611 8.447103 13.888216 7.901625 12.267990 7.444041 14.044329 7.126100 5.011305 5.390593 2.856061 3.495664 0.000000 6.679508 7.579165 7.227958 7.189969 7.244177 8.452859 9.725210 7.374132 8.183533 10.780581 6.987731 10.035104 7.075263 9.328317 4.833328 11.978059 6.270218 11.311534 6.365989 12.225045 5.928528 4.646019 4.073434 2.180414 3.470819 2.662245 1.102862 8.847175 10.767355 7.502989 9.408741 7.641976 9.846941 10.134739 9.085567 8.232458 12.817639 6.288600 11.690612 6.457282 13.224602 5.674444 5.624974 4.769988 3.821484 2.410637 1.784374 0.000000 6.667458 7.254659 7.577415 7.347433 7.118034 8.881641 10.243848 8.046362 8.351000 11.358696 7.701198 10.557708 7.939665 9.272812 4.825732 12.612869 7.242471 11.896082 7.494096 12.862889 7.133064 4.186130 4.530886 2.177596 2.841402 3.315544 1.105646 9.201167 11.334051 8.047506 9.869761 8.446387 9.743581 10.145363 8.844117 8.014755 13.482436 7.262136 12.268751 7.703759 13.894787 7.073225 4.955902 5.449613 2.753790 3.575240 1.778704 1.785652 0.000000 C22H22N2O2S 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 0 356.31259999999975 AuxInfo=1/0/N:27,14,20,21,16,18,17,19,10,12,11,13,25,26,22,23,24,9,7,8,15,6,4,5,2,3,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.1,26.1/rA:49SO1O1N2NCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s4s6;s7;s8;s7;s8;s9;s1;s10;s11;s12;s13;s16s18;s17s19;s15;s15;;s22s24;s23s24;s24;s6;s10;s11;s12;s13;s14;s14;s14;s5;s16;s17;s18;s19;s20;s21;s22;s23;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2799237 0.1132834 0.0922564 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= 22155 NPrTT= 112260 LenC2= 18620 LenP2D= 56279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 7.74D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 306 306 307 307 307 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1507.04869434757 -1506.58325857700 0.465435770569 -1507.04066528705 -0.457406710048 -1506.24566788416 0.794997402896 -1507.49484582817 -1.249177944016 -1507.63778712303 -0.142941294857 -1507.79478236230 -0.156995239268 -1507.79591699326 -0.001134630962 -1507.80380725677 -0.007890263513 -1507.80427809268 -0.000470835911 -1507.80437312897 -0.000095036293 -1507.80439055811 -0.000017429132 -1507.80441424931 -0.000023691203 -1507.80441908615 -0.000004836836 -1507.80441128310 0.000007803050 -1507.80442596393 -0.000014680832 -1507.80442728442 -0.000001320490 -1507.80442730477 -0.000000020348 -1507.80442730725 -0.000000002487 -1507.80442730812 -0.000000000868 -1507.80442730822 -0.000000000096 -1507.80442730820 0.000000000016 -1507.80442731 22 1.501104024207e+03 -8.595017240065e+03 3.052426566939e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334096 IEndB= 334096 NGot= 939524096 MDV= 939310647 LenX= 939310647 LenY= 939206522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523280 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= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.22D-14 1.00D-09 XBig12= 6.89D+02 9.41D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.22D-14 1.00D-09 XBig12= 2.72D+02 3.19D+00. 147 vectors produced by pass 2 Test12= 2.22D-14 1.00D-09 XBig12= 9.33D-01 1.33D-01. 147 vectors produced by pass 3 Test12= 2.22D-14 1.00D-09 XBig12= 5.07D-04 1.72D-03. 110 vectors produced by pass 4 Test12= 2.22D-14 1.00D-09 XBig12= 8.75D-08 2.26D-05. 15 vectors produced by pass 5 Test12= 2.22D-14 1.00D-09 XBig12= 7.94D-12 2.69D-07. 3 vectors produced by pass 6 Test12= 2.22D-14 1.00D-09 XBig12= 3.31D-15 4.58D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 716 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 368.346 19.851 282.403 -1.502 13.119 210.902 617.182 -11.539 579.564 -0.358 47.121 487.720 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9979.200S 2018-03-25T00:42:05.000+01:00 -88.28984 -18.76625 -18.76572 -14.06134 -14.03939 -9.95933 -9.95657 -9.93695 -9.93116 -9.92885 -9.92857 -9.92341 -9.92187 -9.92163 -9.91573 -9.91228 -9.90980 -9.90856 -9.90849 -9.90814 -9.90555 -9.90551 -9.90506 -9.90504 -9.90442 -9.90318 -9.89885 -7.88166 -5.90164 -5.89967 -5.89866 -0.97390 -0.92920 -0.87870 -0.80425 -0.79466 -0.77317 -0.76370 -0.73029 -0.71198 -0.69680 -0.67705 -0.67605 -0.67259 -0.66826 -0.65748 -0.62406 -0.60347 -0.57049 -0.55553 -0.54663 -0.54061 -0.53847 -0.53358 -0.51873 -0.48273 -0.46994 -0.46643 -0.45073 -0.43739 -0.43457 -0.42478 -0.42250 -0.41002 -0.40421 -0.40078 -0.39867 -0.39589 -0.39514 -0.39116 -0.38913 -0.38676 -0.37586 -0.37041 -0.36592 -0.35552 -0.35359 -0.34853 -0.34062 -0.33517 -0.32938 -0.32567 -0.32051 -0.31721 -0.30868 -0.30147 -0.29831 -0.29288 -0.26656 -0.25045 -0.24709 -0.24351 -0.24030 -0.23705 -0.22990 -0.22921 -0.22877 -0.22333 -0.21239 -0.20636 -0.10108 -0.07312 -0.05619 -0.04943 -0.04621 -0.03526 -0.03406 -0.02977 -0.02287 0.00770 0.02103 0.04920 0.07822 0.08146 0.08470 0.08937 0.09173 0.09673 0.10063 0.10423 0.11286 0.12413 0.12621 0.12814 0.13185 0.13262 0.13482 0.13822 0.14286 0.14363 0.14454 0.15212 0.15292 0.16054 0.16136 0.16975 0.17100 0.17590 0.18613 0.18693 0.19693 0.20078 0.20738 0.21066 0.21852 0.22278 0.23653 0.23874 0.24459 0.24986 0.25505 0.26028 0.26483 0.27025 0.27767 0.27823 0.28289 0.28759 0.29319 0.29848 0.29994 0.30816 0.31518 0.32206 0.32408 0.33293 0.33635 0.34015 0.34519 0.34590 0.34979 0.35457 0.35773 0.35881 0.36528 0.36687 0.37086 0.37882 0.38039 0.38382 0.38447 0.39142 0.39598 0.39984 0.40210 0.40692 0.40786 0.41410 0.41543 0.42053 0.42852 0.43535 0.44084 0.44407 0.45163 0.45300 0.46051 0.46268 0.47634 0.47954 0.48934 0.49014 0.50248 0.50838 0.50936 0.51349 0.51566 0.52780 0.53211 0.54739 0.56148 0.56878 0.57594 0.59037 0.59915 0.60902 0.60957 0.61604 0.62272 0.62389 0.62991 0.63303 0.63956 0.64179 0.65223 0.66985 0.68273 0.68879 0.69981 0.70748 0.72087 0.72707 0.73437 0.74520 0.75252 0.76079 0.77431 0.79525 0.81579 0.82145 0.83155 0.86150 0.87271 0.88045 0.88542 0.90056 0.91836 0.92295 0.92392 0.92870 0.93794 0.94599 0.96304 0.96908 0.97406 0.99520 1.00486 1.01713 1.03166 1.03903 1.04466 1.05267 1.06056 1.07649 1.08494 1.09660 1.10220 1.11490 1.12713 1.13343 1.13727 1.15713 1.17959 1.18961 1.20694 1.23912 1.25571 1.26813 1.28073 1.29738 1.30592 1.33724 1.36028 1.39507 1.41399 1.42746 1.45542 1.50999 1.52349 1.55319 1.58311 5.07889 5.08631 5.15267 7.41264 22.27743 22.29172 22.38283 22.50354 22.52002 22.54810 22.55703 22.55895 22.57214 22.57428 22.60602 22.62527 22.64448 22.64781 22.66329 22.68597 22.69114 22.69744 22.71359 22.77406 22.77631 22.79430 31.41250 31.52422 41.42642 41.45205 191.65382 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 S O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.945013 -0.545564 -0.518640 0.036637 -0.493349 -0.513468 0.504893 0.545522 0.117514 -0.437866 -0.457712 -0.391635 -0.349685 -0.784219 -0.045697 -0.224649 -0.226579 -0.242418 -0.267209 -0.245250 -0.255989 -0.268238 -0.171429 0.454929 -0.336514 -0.410626 -0.801392 0.223425 0.231253 0.222923 0.267695 0.253965 0.231037 0.258126 0.254014 0.295800 0.225932 0.223443 0.230787 0.233793 0.229980 0.227309 0.287354 0.297713 0.241934 0.245437 0.237920 0.228936 0.234843 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O N N C C C C C C C C C C C C C C C C C C C C C C 0.945013 -0.545564 -0.518640 0.036637 -0.197549 -0.290043 0.504893 0.545522 0.117514 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.7126 2.3654 10.5487 31.2993 32.9875 34.4774 44.6570 47.7641 69.2713 72.1976 93.6209 113.6681 130.3399 137.8066 142.5821 170.2914 210.9732 213.7841 223.4715 248.6101 266.1061 278.0410 291.1903 300.8798 333.9823 350.5538 368.1927 397.3095 402.2462 405.1588 406.2104 417.8520 435.0897 479.2630 502.8979 507.9882 519.2531 585.1523 606.8035 609.1964 615.7406 620.9697 621.4518 661.8116 701.0590 708.8157 709.5808 748.0100 756.3544 776.3290 783.7847 806.2955 817.2231 827.3652 847.8496 850.1041 854.9843 858.3147 869.3305 918.5853 931.1664 946.4751 962.3119 971.5362 973.4981 982.8157 983.7089 987.0608 989.7918 991.5841 993.0402 997.4259 1000.3383 1014.3989 1027.3166 1027.6230 1050.1542 1052.3848 1060.0278 1079.9656 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