Gaussian 09 GINC-KIMIK2025 CBGUSER 000194975 EM64L-G09RevD.01 2-Nov-2017 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 318.2877999999998 0 1 AuxInfo=1/0/N:17,12,23,24,16,8,13,15,9,21,22,7,14,10,11,19,20,6,18,4,5,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1,24.3/rA:45S3O1NNN2C3CCCC3C3CC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s3;s3;s7;s8;s6s9;s6;s3;s10;s1s11;s11;s13s15;s12;s1s4s5;s4;s5s19;s19;s20;s21;s22s23;s7;s7;s8;s8;s9;s9;s12;s12;s13;s14;s14;s15;s16;s17;s17;s17;s4;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16952.inp" -scrdir="/scratch/" chk=000194975.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 000194975 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 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 17 19 19 20 21 21 22 22 23 23 24 2 14 18 6 7 12 18 19 41 18 20 10 11 8 25 26 9 27 28 10 29 30 13 14 15 17 31 32 16 33 34 35 16 36 37 38 39 40 20 21 22 23 42 24 43 24 44 45 1.4864 1.8327 1.801 1.4497 1.5024 1.5013 1.4048 1.4048 1.0087 1.3415 1.4101 1.4125 1.4158 1.5374 1.1157 1.1115 1.5329 1.1094 1.1055 1.5012 1.1069 1.1097 1.3975 1.4889 1.4027 1.5275 1.1176 1.1142 1.3975 1.0881 1.1148 1.1054 1.3959 1.0892 1.0885 1.0951 1.0971 1.096 1.4429 1.4079 1.4101 1.383 1.0853 1.3825 1.0879 1.4226 1.0898 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 6 6 7 18 18 19 18 3 3 10 3 3 3 8 8 25 7 7 7 9 9 27 8 8 8 10 10 29 6 6 9 6 6 14 3 3 3 17 17 31 10 10 16 1 1 1 11 11 34 11 11 16 13 13 15 12 12 12 38 38 39 1 1 4 4 4 20 5 5 19 19 19 23 20 20 24 21 21 24 22 22 23 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 14 18 18 7 12 12 19 41 41 20 10 11 11 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 9 13 13 14 15 15 17 31 32 31 32 32 16 33 33 11 34 35 34 35 35 16 36 36 15 37 37 38 39 40 39 40 40 4 5 5 20 21 21 19 22 22 23 42 42 24 43 43 24 44 44 23 45 45 106.5475 102.4212 97.2875 115.7493 112.3997 112.2536 106.2958 126.0763 127.5793 105.3779 122.4508 117.825 119.6456 116.4692 104.8756 110.364 109.1158 109.1885 106.2841 111.9288 109.6352 109.6761 109.0652 110.4193 105.935 108.5384 110.258 110.6267 111.5796 109.8934 105.9437 118.0603 120.1428 121.7695 120.7038 119.2389 120.0573 115.6677 107.6354 107.1481 109.8448 110.8755 105.0853 120.0403 120.0795 119.88 106.3428 110.0959 110.8153 110.434 112.9531 106.242 120.6685 119.6699 119.6596 120.2291 119.9142 119.8536 112.1304 111.4752 110.8004 107.4173 107.401 107.3843 120.7438 125.8406 113.1763 105.6641 132.6932 121.6425 109.4854 130.6923 119.8223 116.9463 120.9931 122.0605 117.844 119.8242 122.3318 121.9169 119.7863 118.2968 121.828 119.9079 118.2641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2 2 2 18 18 18 2 2 14 14 7 7 12 12 6 6 6 12 12 12 6 6 6 7 7 7 19 19 41 41 18 18 41 41 20 20 18 18 3 3 11 11 3 3 10 10 3 3 3 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 29 29 30 30 6 6 9 9 6 6 6 15 15 15 6 6 14 14 3 3 3 31 31 31 32 32 32 10 10 33 33 11 11 36 36 4 4 21 21 4 4 20 20 5 5 19 19 19 19 42 42 20 20 43 43 21 21 44 44 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 14 14 14 14 14 14 18 18 18 18 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 18 18 18 18 19 19 19 19 18 18 20 20 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 11 34 35 11 34 35 4 5 4 5 10 11 10 11 8 25 26 8 25 26 17 31 32 17 31 32 1 5 1 5 20 21 20 21 1 4 19 22 9 13 9 13 14 15 14 15 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 6 13 6 13 6 13 16 33 16 33 1 34 35 1 34 35 16 36 16 36 38 39 40 38 39 40 38 39 40 15 37 15 37 13 37 13 37 5 22 5 22 23 42 23 42 24 43 24 43 24 44 24 44 23 45 23 45 22 45 22 45 -104.6187 135.7314 18.4917 150.0612 30.4113 -86.8285 16.8478 -169.1687 125.6424 -60.3741 -25.843 150.9178 104.9681 -78.2712 6.6639 -114.0513 131.8658 -124.2166 115.0683 0.9853 -64.854 58.3751 170.9497 67.7054 -169.0655 -56.4909 174.915 0.2183 -7.4713 177.832 -0.2339 179.9362 -177.8002 2.3698 -174.4765 -0.1001 -0.0557 179.9657 0.5522 178.6819 -176.1515 1.9781 1.2201 -178.7415 178.0751 -1.8866 34.3941 -86.77 157.3079 152.8245 31.6604 -84.2617 -91.4004 147.4355 31.5134 -57.0413 -179.5392 63.6026 64.4517 -58.0461 -174.9043 -179.5327 57.9695 -58.8887 40.9336 -137.1639 162.626 -15.4716 -80.1632 101.7393 -0.5951 179.58 177.4635 -2.3613 -54.2994 65.1302 -176.0583 125.662 -114.9084 3.903 0.4318 179.9273 -179.5301 -0.0346 -61.3481 59.1316 178.6629 176.5931 -62.9273 56.604 60.8862 -178.6341 -59.1028 -0.8785 179.7672 178.9467 -0.4076 0.9595 -179.6858 -178.5361 0.8186 0.1848 -179.8338 -179.962 0.0193 179.8267 -0.1896 0.0191 -179.9973 179.9328 -0.0549 -0.044 179.9683 -0.0326 179.96 179.984 -0.0235 0.0316 -179.9658 -179.981 0.0215 0.0076 -179.995 -179.9851 0.0124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 270 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 45 45 45 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= 18145 NPrTT= 91517 LenC2= 15562 LenP2D= 48274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.76D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00089 0.00337 0.00408 0.00554 0.00614 0.00734 0.00977 0.01323 0.01436 0.01482 0.01626 0.01710 0.01741 0.01753 0.01957 0.02005 0.02045 0.02067 0.02096 0.02118 0.02129 0.02133 0.02149 0.02155 0.02169 0.02229 0.02587 0.03367 0.03569 0.04393 0.04615 0.04812 0.05084 0.05123 0.05435 0.05442 0.05699 0.05713 0.06267 0.06442 0.07472 0.07699 0.08643 0.08916 0.09036 0.09578 0.09705 0.10467 0.11617 0.11999 0.13043 0.13696 0.14055 0.15196 0.15857 0.15960 0.15983 0.15988 0.15995 0.16000 0.16002 0.16027 0.16169 0.16276 0.18587 0.20099 0.20859 0.21132 0.22000 0.22076 0.22286 0.22594 0.23211 0.23444 0.23697 0.24398 0.24593 0.24715 0.25010 0.25638 0.27432 0.27929 0.29755 0.30049 0.30662 0.31506 0.31984 0.32025 0.32174 0.32447 0.32646 0.32664 0.32743 0.32925 0.33035 0.33103 0.33836 0.34017 0.34115 0.34368 0.34838 0.34897 0.34906 0.34933 0.34989 0.35026 0.35063 0.35357 0.35434 0.35664 0.37741 0.39789 0.40257 0.41091 0.41622 0.42787 0.43214 0.43964 0.44486 0.45251 0.45385 0.46060 0.46085 0.47223 0.47468 0.50532 0.54363 0.57417 RFO step: Lambda=-2.09229089D-07. 1 2 0.00123491 0.00000054 0.00000452 0.00000451 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 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 D119 D120 D121 D122 D123 D124 D125 3.19664 3.84586 3.53595 2.68485 2.81857 2.81262 2.61491 2.64659 1.94587 2.52239 2.68695 2.70494 2.72186 2.91433 2.09573 2.09617 2.92784 2.09002 2.08968 2.86909 2.08738 2.09757 2.66360 2.80978 2.68578 2.92710 2.08011 2.08776 2.67407 2.07315 2.07413 2.08046 2.66131 2.07230 2.06866 2.08852 2.08817 2.09021 2.72973 2.66516 2.67080 2.66558 2.06823 2.66369 2.06766 2.69655 2.07020 2.06984 1.81761 1.71817 1.70084 2.09406 2.09896 1.98156 1.85803 2.09942 2.32573 1.80481 2.09146 2.11263 2.07599 1.97747 1.89772 1.90071 1.92549 1.89220 1.86693 1.90402 1.93090 1.89790 1.90364 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0.00012 0.00005 0.00011 0.00004 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00004 0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 3.19652 3.84680 3.53606 2.68480 2.81852 2.81264 2.61491 2.64662 1.94584 2.52237 2.68699 2.70492 2.72197 2.91428 2.09573 2.09617 2.92780 2.09003 2.08968 2.86912 2.08740 2.09758 2.66362 2.80964 2.68581 2.92715 2.08012 2.08776 2.67409 2.07315 2.07408 2.08044 2.66130 2.07231 2.06866 2.08850 2.08818 2.09020 2.72973 2.66516 2.67080 2.66559 2.06824 2.66369 2.06766 2.69654 2.07020 2.06984 1.81762 1.71822 1.70079 2.09417 2.09899 1.98160 1.85803 2.09956 2.32559 1.80481 2.09146 2.11263 2.07597 1.97736 1.89773 1.90079 1.92554 1.89217 1.86691 1.90403 1.93087 1.89789 1.90364 1.95096 1.87660 1.87791 1.94405 1.90120 1.92957 1.94038 1.87128 2.04673 2.09601 2.13853 2.12403 2.07911 2.07124 1.98185 1.91749 1.88504 1.88404 1.94295 1.84787 2.11274 2.07554 2.09490 1.89192 1.77185 1.76212 2.05657 1.99535 1.94524 2.11909 2.07102 2.09253 2.07828 2.10323 2.10084 1.95791 1.93249 1.91778 1.89022 1.87589 1.88730 2.01175 2.26173 2.00884 1.83019 2.31945 2.13354 1.92289 2.26530 2.09499 2.03677 2.13060 2.11581 2.05656 2.10233 2.12430 2.12407 2.08022 2.07889 2.12044 2.08579 2.07696 -2.01064 2.09530 0.09140 2.51496 0.33771 -1.66619 0.06897 -3.12011 1.91162 -1.27745 -0.47370 2.58221 2.15335 -1.07393 0.02984 -2.11774 2.13698 -2.62964 1.50596 -0.52250 -1.36850 0.74318 2.75100 1.28952 -2.88199 -0.87417 3.10364 0.00245 -0.04064 3.14136 0.00105 -3.14070 -3.13736 0.00407 -3.09894 -0.00477 0.00525 -3.13994 0.06651 -3.13993 -2.99120 0.08555 -0.15819 3.12752 2.89847 -0.09901 0.75108 -1.34305 2.88295 2.88324 0.78912 -1.26806 -1.36093 2.82813 0.77095 -1.10563 3.06015 0.99966 1.00521 -1.11219 3.11050 3.07801 0.96060 -1.09989 0.71321 -2.36183 2.83965 -0.23539 -1.36721 1.84093 -0.00517 3.13410 3.06805 -0.07587 -1.07983 0.91739 -3.02996 1.91827 -2.36769 -0.03185 0.03349 3.13972 -2.96837 0.13785 -1.07933 1.03459 3.11826 3.07350 -1.09576 0.98790 1.05256 -3.11671 -1.03304 -0.06151 3.12369 3.08243 -0.01555 0.04688 -3.13826 -3.05891 0.03913 -0.00396 3.14082 3.13777 -0.00063 3.14128 0.00110 -0.00049 -3.14068 -3.13636 0.00326 0.00134 3.14096 0.00088 -3.14004 3.14108 0.00015 -0.00097 3.13982 -3.14056 0.00022 -0.00017 -3.14095 3.14076 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000008 0.005268 0.001235 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.959681e-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 1 1 1 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 17 19 19 20 21 21 22 22 23 23 24 2 14 18 6 7 12 18 19 41 18 20 10 11 8 25 26 9 27 28 10 29 30 13 14 15 17 31 32 16 33 34 35 16 36 37 38 39 40 20 21 22 23 42 24 43 24 44 45 1.6916 2.0351 1.8711 1.4208 1.4915 1.4884 1.3838 1.4005 1.0297 1.3348 1.4219 1.4314 1.4403 1.5422 1.109 1.1092 1.5493 1.106 1.1058 1.5183 1.1046 1.11 1.4095 1.4869 1.4213 1.549 1.1007 1.1048 1.4151 1.0971 1.0976 1.1009 1.4083 1.0966 1.0947 1.1052 1.105 1.1061 1.4445 1.4103 1.4133 1.4106 1.0945 1.4096 1.0942 1.427 1.0955 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 6 6 7 18 18 19 18 3 3 10 3 3 3 8 8 25 7 7 7 9 9 27 8 8 8 10 10 29 6 6 9 6 6 14 3 3 3 17 17 31 10 10 16 1 1 1 11 11 34 11 11 16 13 13 15 12 12 12 38 38 39 1 1 4 4 4 20 5 5 19 19 19 23 20 20 24 21 21 24 22 22 23 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 14 18 18 7 12 12 19 41 41 20 10 11 11 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 9 13 13 14 15 15 17 31 32 31 32 32 16 33 33 11 34 35 34 35 35 16 36 36 15 37 37 38 39 40 39 40 40 4 5 5 20 21 21 19 22 22 23 42 42 24 43 43 24 44 44 23 45 45 104.1415 98.4436 97.451 119.9805 120.2614 113.535 106.4572 120.2881 133.2545 103.4077 119.8317 121.0448 118.9453 113.3006 108.7312 108.9025 110.3223 108.4153 106.967 109.0923 110.6323 108.7418 109.0704 111.7807 107.5213 107.5937 111.3891 108.926 110.5584 111.1745 107.2191 117.2668 120.0925 122.531 121.6981 119.1262 118.6733 113.5491 109.8682 108.0042 107.9573 111.3216 105.8655 121.0495 118.9215 120.0288 108.4089 101.5417 100.9702 117.8185 114.3158 111.4474 121.4136 118.6626 119.8928 119.0782 120.5058 120.3685 112.1739 110.7268 109.8838 108.2983 107.4818 108.136 115.2655 129.5872 115.0976 104.8626 132.8951 122.2423 110.1739 129.791 120.0347 116.6986 122.0736 121.2278 117.8319 120.4536 121.7144 121.7008 119.1881 119.1112 121.4917 119.5079 119.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2 2 2 18 18 18 2 2 14 14 7 7 12 12 6 6 6 12 12 12 6 6 6 7 7 7 19 19 41 41 18 18 41 41 20 20 18 18 3 3 11 11 3 3 10 10 3 3 3 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 29 29 30 30 6 6 9 9 6 6 6 15 15 15 6 6 14 14 3 3 3 31 31 31 32 32 32 10 10 33 33 11 11 36 36 4 4 21 21 4 4 20 20 5 5 19 19 19 19 42 42 20 20 43 43 21 21 44 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 14 14 14 14 14 14 18 18 18 18 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 18 18 18 18 19 19 19 19 18 18 20 20 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 11 34 35 11 34 35 4 5 4 5 10 11 10 11 8 25 26 8 25 26 17 31 32 17 31 32 1 5 1 5 20 21 20 21 1 4 19 22 9 13 9 13 14 15 14 15 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 6 13 6 13 6 13 16 33 16 33 1 34 35 1 34 35 16 36 16 36 38 39 40 38 39 40 38 39 40 15 37 15 37 13 37 13 37 5 22 5 22 23 42 23 42 24 43 24 43 24 44 24 44 23 45 23 45 22 45 22 -115.1769 120.0757 5.2585 144.1231 19.3758 -95.4415 3.9608 -178.7593 109.5366 -73.1835 -27.1592 147.938 123.3353 -61.5674 1.745 -121.302 122.478 -150.61 86.3429 -29.8771 -78.3606 42.6434 157.6734 73.9089 -165.0871 -50.0571 177.8242 0.1389 -2.3371 179.9775 0.0608 -179.9495 -179.7479 0.2418 -177.5552 -0.2716 0.2996 -179.9056 3.7998 -179.9117 -171.4002 4.8883 -9.0405 179.2005 166.0993 -5.6596 43.0084 -76.9762 165.1545 165.1734 45.1887 -72.6806 -77.9997 162.0156 44.1463 -63.3492 175.3291 57.2692 57.5941 -63.7276 178.2126 176.3558 55.0341 -63.0257 40.8853 -135.3057 162.7251 -13.4659 -78.3062 105.5028 -0.293 179.5728 175.7937 -4.3405 -61.8369 52.6223 -173.5818 109.9582 -135.5827 -1.7867 1.9157 179.8889 -170.0942 7.879 -61.8286 59.2842 178.6754 176.1005 -62.7867 56.6045 60.3156 -178.5717 -59.1804 -3.5174 178.977 176.6183 -0.8873 2.6793 -179.8117 -175.2694 2.2397 -0.2266 179.9555 179.7823 -0.0356 179.9829 0.0622 -0.0288 -179.9495 -179.7013 0.1875 0.0763 179.9651 0.0513 -179.9111 179.9727 0.0103 -0.055 179.8986 -179.9423 0.0113 -0.01 -179.9638 179.9524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 318.2877999999998 AuxInfo=1/0/N:17,12,23,24,16,8,13,15,9,21,22,7,14,10,11,19,20,6,18,4,5,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1,24.3/rA:45S3O1NNN2C3CCCC3C3CC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s3;s3;s7;s8;s6s9;s6;s3;s10;s1s11;s11;s13s15;s12;s1s4s5;s4;s5s19;s19;s20;s21;s22s23;s7;s7;s8;s8;s9;s9;s12;s12;s13;s14;s14;s15;s16;s17;s17;s17;s4;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.486384 0.000000 2.807854 4.190375 0.000000 2.793559 2.875656 5.032582 0.000000 2.805844 3.851871 3.675953 2.292678 0.000000 3.084668 4.197861 1.449691 5.674825 4.566317 0.000000 3.782684 5.042584 1.502402 5.873451 4.640418 2.500246 0.000000 4.767879 5.825412 2.584568 7.154364 6.078941 2.822646 1.537434 0.000000 5.249118 6.308254 2.898362 7.806479 6.569143 2.498764 2.544347 1.532888 0.000000 4.368455 5.325938 2.508852 7.041761 5.948098 1.412524 2.920617 2.463059 1.501211 0.000000 2.666676 3.500636 2.453992 5.182909 4.385621 1.415779 3.741099 4.162072 3.803735 2.444997 0.000000 3.563370 5.034796 1.501290 5.168629 3.255762 2.452382 2.493885 3.684032 3.763055 3.453801 3.159781 0.000000 5.124929 5.820782 3.778597 7.847125 6.932968 2.435327 4.294160 3.671318 2.532956 1.397517 2.814988 4.641544 0.000000 1.832721 2.668317 2.852796 3.859036 3.237235 2.524620 4.258740 5.081730 5.020835 3.814562 1.488856 3.228145 4.303693 0.000000 3.792743 4.229939 3.740931 6.250161 5.663650 2.431458 4.883164 4.960795 4.299737 2.799900 1.402687 4.428803 2.421892 2.505242 0.000000 4.891733 5.355702 4.255249 7.505057 6.810673 2.806457 5.107013 4.769048 3.809845 2.421010 2.431759 5.033749 1.397457 3.791881 1.395884 0.000000 5.000495 6.441045 2.563899 6.664504 4.645179 3.081670 3.136808 3.902266 3.566732 3.552081 3.964328 1.527459 4.647564 4.383015 4.966577 5.249284 0.000000 1.801047 2.569971 3.685154 1.404790 1.341490 4.358524 4.651198 5.952278 6.504667 5.747077 3.975841 3.787896 6.616356 2.727643 5.168303 6.372872 5.286936 0.000000 3.970951 4.262357 5.756225 1.404767 2.329771 6.566052 6.561752 7.970094 8.631952 7.959782 6.163666 5.560723 8.849845 4.806588 7.293926 8.557584 6.970207 2.248169 0.000000 3.950315 4.699668 5.046543 2.269332 1.410130 5.975729 5.886294 7.366930 7.937766 7.356668 5.739437 4.536792 8.336285 4.485179 6.966253 8.164824 5.831135 2.188915 1.442901 0.000000 5.313017 5.413151 7.144069 2.576329 3.663707 7.973415 7.884795 9.306422 10.018656 9.365956 7.543261 6.901347 10.247641 6.155758 8.631456 9.919532 8.271452 3.641621 1.407851 2.489059 0.000000 5.295955 6.106880 5.991575 3.606024 2.563163 7.001302 6.750229 8.270114 8.814453 8.340340 6.858610 5.205528 9.366415 5.664972 8.090064 9.252974 6.279307 3.576688 2.468623 1.410114 2.882857 0.000000 6.322239 6.620954 7.785351 3.748981 4.180946 8.713910 8.496602 9.984974 10.674099 10.103420 8.372015 7.303509 11.048998 7.006879 9.509146 10.780655 8.541088 4.551487 2.378983 2.791561 1.383046 2.451380 0.000000 6.315660 6.912822 7.290248 4.147391 3.755427 8.291930 8.000313 9.524636 10.136718 9.650174 8.076653 6.573869 10.656449 6.800013 9.271718 10.484519 7.658469 4.526569 2.773536 2.391777 2.452954 1.382451 1.422592 0.000000 3.473945 4.594942 2.088686 5.356206 4.468146 3.140868 1.115687 2.175295 3.453591 3.716426 4.152768 3.149629 5.008194 4.422683 5.336342 5.693293 4.078661 4.300908 6.092486 5.602189 7.356748 6.545566 8.046769 7.693615 0.000000 4.561959 5.909453 2.157479 6.310954 4.803195 3.309375 1.111457 2.173091 3.053447 3.678219 4.559849 2.482248 5.073218 4.972270 5.738765 5.950296 2.821195 5.093275 6.787464 5.940543 8.055626 6.596917 8.500002 7.855495 1.781996 0.000000 4.634221 5.453006 3.065597 7.107904 6.379057 3.094890 2.177311 1.109376 2.165966 2.732580 4.230551 4.402126 3.706528 5.148628 4.903484 4.694927 4.841832 6.019491 8.065655 7.652289 9.382707 8.680348 10.187443 9.875787 2.346533 3.036513 0.000000 5.722193 6.788856 3.482560 7.946320 6.810028 3.882665 2.174920 1.105470 2.180420 3.433416 5.248512 4.372129 4.571985 6.128287 6.041491 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6.623797 7.492679 8.178153 7.286932 5.301613 5.984891 7.846956 3.972067 6.093451 7.346941 7.490852 2.100555 2.235655 3.277133 3.079135 4.591445 4.422028 5.026523 6.098694 7.420210 7.046337 8.333534 8.992183 8.748566 5.468248 5.759127 8.867048 4.011049 3.781650 5.907915 8.068685 8.156504 7.887540 7.780033 0.000000 5.688341 5.255361 8.164835 2.946434 4.546825 8.666006 8.852179 9.976245 10.782072 10.012509 8.018174 7.878106 10.711454 6.581118 8.918974 10.238771 9.258092 4.215699 2.196864 3.499782 1.094463 3.998936 2.188215 3.473218 8.195808 9.417826 9.673751 10.692664 11.693299 11.189476 7.333408 7.353911 11.761726 6.221183 6.402252 8.686935 10.985073 9.911433 9.850968 9.231057 3.088233 0.000000 5.791113 6.782201 5.933406 4.436366 2.881751 7.082466 6.266032 7.762479 8.619899 8.376310 7.192784 5.043984 9.542631 6.191205 8.548216 9.630973 5.947752 4.097743 3.471819 2.182257 3.998652 1.094160 3.473577 2.192159 5.708482 6.238782 8.011561 8.193476 9.681908 8.573309 4.967003 4.082322 10.512419 5.296263 6.772277 8.855722 10.649122 6.294996 6.904968 5.634137 5.459387 5.093095 0.000000 7.382441 7.375581 9.149979 4.710595 5.313501 9.929309 9.709458 11.031183 11.906372 11.319078 9.497906 8.541328 12.206214 8.100399 10.578279 11.887084 9.717167 5.600781 3.400128 3.910166 2.167258 3.454171 1.095503 2.181137 9.021627 10.023029 10.927411 11.615801 12.903626 12.123339 8.092164 7.805790 13.261177 7.459187 8.121886 10.470396 12.730921 10.280908 10.477518 9.455107 5.242093 2.512314 4.364291 0.000000 7.427935 7.967805 8.273139 5.255808 4.715697 9.301666 8.675502 10.130075 11.018006 10.656212 9.175683 7.425116 11.729445 7.955051 10.434284 11.642992 8.360551 5.563738 3.889381 3.414661 3.455870 2.169667 2.179768 1.095311 8.036019 8.730709 10.255399 10.582148 12.068372 11.037902 7.164626 6.535050 12.744890 7.107477 8.273544 10.545914 12.597563 8.782380 9.259807 7.957875 6.119970 4.360051 2.524334 2.490944 0.000000 0.4434839 0.1245390 0.1086088 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= 271 271 274 274 274 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18145 NPrTT= 91517 LenC2= 15459 LenP2D= 47576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.16D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 273 273 273 273 273 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1372.08771630260 -1371.58246249998 0.505253802625 -1372.32264736850 -0.740184868518 -1372.53555010700 -0.212902738503 -1372.63698859091 -0.101438483909 -1372.65507670338 -0.018088112472 -1372.66081170888 -0.005735005499 -1372.66129064322 -0.000478934338 -1372.66138010722 -0.000089464003 -1372.66138511939 -0.000005012168 -1372.66145170268 -0.000066583287 -1372.66145069105 0.000001011629 -1372.66145297938 -0.000002288336 -1372.66145330755 -0.000000328164 -1372.66145340372 -0.000000096175 -1372.66145340963 -0.000000005910 -1372.66145341014 -0.000000000511 -1372.66145341020 -0.000000000057 -1372.66145341018 0.000000000016 -1372.66145341 19 1.368046725290e+03 -7.640987880867e+03 2.686629670416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.40180944e-02 -9.74878886e-01 2.91992468e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.038734294 -0.132595165 0.011701805 -0.036447828 0.160887733 -0.061674972 0.021258254 -0.013484995 0.017590497 0.003537394 -0.015920860 0.009256928 0.002577346 0.000088736 -0.001643003 -0.008572325 -0.003513097 -0.007929071 -0.015178163 0.000473461 -0.012030605 0.003742491 0.001686202 -0.008668342 0.007028756 -0.006318757 0.001687746 0.003717352 -0.004848057 -0.003674896 0.002478199 0.004600677 0.008013458 -0.018045984 0.003973634 -0.001342343 0.003276190 0.001343465 0.000266340 0.005941859 -0.006500338 0.045829428 -0.002986832 0.004163954 0.003090588 0.007613056 0.009113674 0.005743035 0.004544451 -0.000144657 0.002622312 -0.037076157 -0.019509602 0.009724752 0.004069919 -0.002263571 0.001820662 0.001771427 0.010313061 -0.005349601 0.012925249 0.014630781 -0.006801490 0.018920849 -0.000959690 0.003698434 -0.012789819 -0.012610682 0.005939980 -0.018159733 -0.001474975 -0.001828749 0.003640590 -0.004130675 0.000100275 -0.000761117 0.004382360 0.003689536 0.000528336 0.000068736 0.002694254 -0.001730659 -0.001662349 -0.000548404 -0.001044770 0.001487479 0.000919950 -0.001081659 -0.001480322 -0.001893743 0.004263409 -0.009089155 -0.004960234 0.003585017 0.003929694 0.003319443 0.005434831 -0.001517504 -0.000819330 -0.001442265 0.003915047 -0.009485516 -0.000542548 0.001256949 -0.008765667 -0.002707005 0.003649111 0.001403995 0.002556952 0.003789944 0.001752907 0.002677867 -0.005123795 -0.004439596 0.003064013 0.003847111 0.002835252 -0.004478154 -0.003038394 0.003630729 0.004131640 0.010408562 -0.005175070 -0.004138699 0.004424583 -0.003362704 0.001231086 -0.003572115 0.002447324 -0.003798323 0.000627768 -0.001033744 -0.002268789 -0.003303968 0.001647450 0.160887733 0.021006023 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1372.71376080165 -1372.71474933574 -0.000988534092 -1372.71469172129 0.000057614446 -1372.71475559527 -0.000063873977 -1372.71475778972 -0.000002194450 -1372.71482904924 -0.000071259527 -1372.71482923080 -0.000000181559 -1372.71482932331 -0.000000092507 -1372.71482974337 -0.000000420056 -1372.71482979455 -0.000000051186 -1372.71482980315 -0.000000008600 -1372.71482980336 -0.000000000204 -1372.71482980347 -0.000000000113 -1372.71482980345 0.000000000020 -1372.71482980 14 1.366741122663e+03 -7.539780380518e+03 2.636761258163e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.191796 -18.729778 -14.058321 -14.010705 -14.006108 -9.986505 -9.955255 -9.943780 -9.938651 -9.935722 -9.929196 -9.925771 -9.918671 -9.917766 -9.913114 -9.912043 -9.910116 -9.909640 -9.905336 -9.904496 -9.904009 -9.903847 -9.899753 -9.887561 -7.787933 -5.808582 -5.806531 -5.800719 -0.952242 -0.875534 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96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 N 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74123 1.22703 0.98197 1.00225 1.14140 0.82039 1.79626 1.79326 1.79928 0.21021 0.20990 0.21057 0.68049 0.64833 0.71066 0.46857 0.25850 0.60611 1.13284 0.85903 0.97056 1.02830 1.16668 0.84408 1.24487 0.49761 0.33932 0.55523 1.15915 0.83109 0.80283 0.79131 1.10393 0.98756 0.97758 0.27226 0.14628 0.17741 1.15914 0.83108 0.83036 0.73535 0.96519 1.03269 1.12427 0.03143 0.22065 0.43183 1.15979 0.83025 0.88242 0.78694 0.98904 1.02271 0.89887 0.07599 0.07809 0.29109 1.17437 0.81376 0.75321 0.44899 0.90337 0.84781 0.81751 -0.07008 -0.01405 0.16134 1.17434 0.81421 0.73195 0.62796 0.90402 0.87808 0.84444 0.14009 0.13230 0.12443 1.17429 0.81424 0.72374 0.63366 0.85144 0.92453 0.88522 0.07508 0.21943 0.13639 1.17425 0.81418 0.71984 0.67672 0.90177 0.89967 0.87783 0.18102 0.17328 0.14393 1.17436 0.81388 0.75289 0.38673 0.89351 0.88848 0.81187 -0.22064 -0.06294 0.15289 1.17431 0.81397 0.74744 0.37675 0.88155 0.88931 0.83961 -0.14016 -0.18157 0.18536 1.17433 0.81418 0.73358 0.63833 0.87835 0.89027 0.85852 0.11864 0.13904 0.10745 1.17439 0.81402 0.75171 0.57835 0.93175 0.88858 0.79248 0.20540 0.10343 0.22356 1.17441 0.81391 0.72215 0.85219 0.90794 0.97058 0.73474 0.12643 0.34145 0.16622 1.17440 0.81402 0.75339 0.56380 0.92347 0.89673 0.78637 0.11782 0.15804 0.24222 1.17438 0.81416 0.75140 0.52263 0.91597 0.90222 0.79879 0.02954 0.12984 0.21483 1.17425 0.81433 0.72467 0.68649 0.90676 0.90110 0.89745 0.19746 0.19145 0.19421 1.17439 0.81401 0.76568 0.51997 0.83303 0.87113 0.84676 0.03545 0.16841 0.22949 1.17433 0.81400 0.76191 0.28283 0.90389 0.85747 0.83397 -0.10778 -0.00452 0.19936 1.17436 0.81396 0.76221 0.39239 0.83609 0.92544 0.83145 -0.02514 0.04630 0.22511 1.17434 0.81416 0.74775 0.53436 0.89606 0.93627 0.79547 0.04997 0.15384 0.24495 1.17438 0.81408 0.75212 0.55377 0.91846 0.92907 0.76852 0.02464 0.17564 0.23536 1.17442 0.81417 0.75540 0.52716 0.93698 0.89684 0.76559 0.13350 -0.03378 0.23885 1.17441 0.81418 0.75381 0.52460 0.91530 0.91626 0.77362 0.03556 0.07170 0.24882 0.51435 0.24601 0.51747 0.28842 0.51297 0.25606 0.51354 0.26957 0.51431 0.25871 0.51051 0.27293 0.52093 0.27278 0.51292 0.23704 0.51637 0.24698 0.51123 0.20466 0.50654 0.18524 0.51608 0.24776 0.51584 0.25514 0.51211 0.27862 0.50976 0.26127 0.50869 0.26998 0.46402 0.17026 0.51336 0.24512 0.51307 0.24047 0.51543 0.25792 0.51555 0.25720 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 S O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.693586 -0.638529 -0.249390 -0.361990 -0.015200 0.163751 -0.371813 -0.438010 -0.562488 0.408962 0.413424 -0.352687 -0.463657 -0.810026 -0.430271 -0.253767 -0.688160 -0.258315 0.284540 0.017848 -0.347190 -0.346046 -0.209130 -0.228264 0.239638 0.194105 0.230975 0.216894 0.226976 0.216566 0.206293 0.250046 0.236652 0.284111 0.308220 0.236160 0.229014 0.209270 0.228967 0.221336 0.365719 0.241518 0.246465 0.226647 0.227251 0.00000 2.23330803e-01 -1.09452845e+00 4.90946240e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5677 -2.7820 1.2479 3.1014 -125.0751 -148.8335 -152.7718 -4.9256 -3.1220 6.1275 17.1517 -6.6067 -10.5450 -4.9256 -3.1220 6.1275 -87.5050 -43.6758 49.0853 -14.7116 9.7608 -9.9411 -0.6075 -3.7266 47.1668 21.7626 -9062.8753 -2525.6603 -1041.9831 -208.9153 -432.8486 -171.5041 107.9240 -474.3216 11.5450 -1907.7664 -2004.4106 -600.6244 -10.1269 -122.4045 -111.7811 0 -1372.7148298 5.924E-9 1.164E-5 12.7518626,-4.9118947,-7.8399679,-3.6620401,-2.3211419,4.555617 C01 [X(C19H21N3O1S1)] 0.2233308 -1.0945285 0.4909462 @ 0.000012619 -0.000047537 -0.000004571 -0.000010278 0.000043110 -0.000002816 0.000034992 -0.000014397 0.000005445 0.000035530 -0.000004700 -0.000028012 -0.000001987 0.000011528 0.000021154 -0.000013696 -0.000000734 -0.000002647 -0.000006866 0.000001214 -0.000011961 0.000010046 -0.000003184 0.000012613 -0.000017613 -0.000000652 -0.000010726 0.000004816 0.000002449 0.000002606 -0.000007703 0.000006406 -0.000001193 -0.000010475 0.000001507 -0.000006750 0.000002133 -0.000008802 -0.000010379 0.000005311 -0.000005828 0.000006305 0.000016488 0.000005215 -0.000012858 -0.000003564 0.000016294 0.000004428 0.000005860 -0.000015746 0.000014085 -0.000012832 -0.000001314 0.000007911 -0.000021189 0.000005689 0.000047346 0.000003584 -0.000013565 -0.000035542 0.000006434 0.000005240 0.000009020 -0.000004180 -0.000001882 -0.000000695 -0.000002596 -0.000005116 0.000003216 0.000002111 0.000001961 0.000005225 -0.000001755 -0.000009104 -0.000003135 -0.000001200 0.000007274 0.000001577 -0.000003010 -0.000003305 -0.000000169 -0.000001144 -0.000003778 -0.000000714 0.000003820 -0.000002415 -0.000007734 0.000007280 0.000001877 -0.000000439 -0.000008708 0.000018693 0.000004864 0.000012017 -0.000004542 0.000000654 -0.000000132 0.000000139 -0.000004534 -0.000003205 0.000004646 -0.000004978 -0.000003039 -0.000003372 -0.000001922 -0.000002659 0.000002129 -0.000005275 0.000000553 0.000001958 -0.000008596 -0.000001493 0.000010867 -0.000002344 -0.000010803 0.000012529 0.000011020 0.000005332 0.000003084 0.000001852 -0.000014325 -0.000006680 -0.000007014 -0.000003100 -0.000003546 -0.000002002 -0.000000877 -0.000001104 0.000006181 -0.000000720 -0.000000611 0.000002498 0.000000224 -0.000001896 0.000009005 318.2877999999998 AuxInfo=1/0/N:17,12,23,24,16,8,13,15,9,21,22,7,14,10,11,19,20,6,18,4,5,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1,24.3/rA:45S3O1NNN2C3CCCC3C3CC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s3;s3;s7;s8;s6s9;s6;s3;s10;s1s11;s11;s13s15;s12;s1s4s5;s4;s5s19;s19;s20;s21;s22s23;s7;s7;s8;s8;s9;s9;s12;s12;s13;s14;s14;s15;s16;s17;s17;s17;s4;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000194975 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H21N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2877999999998 0 1 AuxInfo=1/0/N:17,12,23,24,16,8,13,15,9,21,22,7,14,10,11,19,20,6,18,4,5,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1,24.3/rA:45S3O1NNN2C3CCCC3C3CC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s3;s3;s7;s8;s6s9;s6;s3;s10;s1s11;s11;s13s15;s12;s1s4s5;s4;s5s19;s19;s20;s21;s22s23;s7;s7;s8;s8;s9;s9;s12;s12;s13;s14;s14;s15;s16;s17;s17;s17;s4;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13257.inp" -scrdir="/scratch/" chk=000194975-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000194975 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 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000423 0.000069 0.067932 0.025654 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.605259e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2163.5631543903 290 672 290 90 90 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 45 45 45 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 0 318.2877999999998 AuxInfo=1/0/N:17,12,23,24,16,8,13,15,9,21,22,7,14,10,11,19,20,6,18,4,5,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1,24.3/rA:45S3O1NNN2C3CCCC3C3CC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s3;s3;s7;s8;s6s9;s6;s3;s10;s1s11;s11;s13s15;s12;s1s4s5;s4;s5s19;s19;s20;s21;s22s23;s7;s7;s8;s8;s9;s9;s12;s12;s13;s14;s14;s15;s16;s17;s17;s17;s4;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.691589 0.000000 3.332293 4.960854 0.000000 2.761549 2.744594 5.358170 0.000000 2.909644 4.015124 3.854076 2.294192 0.000000 3.365704 4.736816 1.420762 5.775396 4.737494 0.000000 4.131598 5.770196 1.491524 6.103688 4.465814 2.522114 0.000000 4.800902 6.263756 2.534314 7.134189 5.788154 2.817928 1.542198 0.000000 5.388337 6.767457 2.837428 7.878462 6.594141 2.518978 2.518323 1.549347 0.000000 4.516039 5.752113 2.467948 7.089821 6.085442 1.431395 2.939380 2.475403 1.518257 0.000000 2.874680 3.894164 2.490751 5.193690 4.652929 1.440346 3.788914 4.148257 3.840440 2.473684 0.000000 3.968844 5.565043 1.488374 5.328077 3.495075 2.522922 2.492547 3.808423 3.997254 3.641424 3.186538 0.000000 5.164115 6.082826 3.755776 7.807399 7.114717 2.461473 4.329386 3.690686 2.567773 1.409518 2.837481 4.836787 0.000000 2.035141 2.947112 2.961167 3.841388 3.583764 2.556556 4.304594 5.017721 5.050342 3.839189 1.486873 3.249409 4.309407 0.000000 3.851235 4.413629 3.775259 6.179153 5.966814 2.467258 4.943841 4.959412 4.341381 2.827585 1.421257 4.511372 2.433672 2.501734 0.000000 4.916876 5.527163 4.277871 7.434376 7.082849 2.857199 5.177688 4.799229 3.865281 2.458990 2.467744 5.195480 1.415060 3.803270 1.408303 0.000000 5.460457 7.030592 2.541007 6.821355 4.918215 3.284764 3.180417 4.261366 4.081502 3.977084 4.110348 1.548956 5.110601 4.480866 5.210308 5.632967 0.000000 1.871142 2.700404 3.994812 1.383753 1.334793 4.527129 4.739575 5.825116 6.567068 5.855567 4.149972 4.011493 6.697122 2.937792 5.308591 6.488236 5.534093 0.000000 3.982672 4.145094 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9.379136 10.257989 9.820709 8.253815 6.747672 10.848338 6.992890 9.486683 10.714065 7.818828 4.527354 2.794440 2.417555 2.478157 1.409561 1.426952 0.000000 3.836781 5.445722 2.125305 5.544261 3.930816 3.240692 1.109011 2.190036 3.477663 3.826969 4.285164 2.957290 5.156678 4.492878 5.510530 5.890050 3.915322 4.236679 6.092219 5.219424 7.436562 5.971141 7.946748 7.315402 0.000000 5.074102 6.747341 2.127683 6.798045 4.908653 3.249721 1.109246 2.165552 2.892680 3.566692 4.557339 2.541444 4.969777 5.064034 5.716575 5.898570 2.744896 5.426021 7.236761 6.179245 8.576589 6.726986 8.944026 8.130616 1.782782 0.000000 4.358845 5.652914 2.944281 6.813683 5.785713 2.986353 2.191718 1.105991 2.177943 2.679702 4.075956 4.370338 3.663777 4.882258 4.775010 4.634360 5.084178 5.599046 7.722494 7.153928 9.099454 8.132856 9.856344 9.433225 2.450394 3.075747 0.000000 5.734736 7.198426 3.454554 7.929910 6.473662 3.895363 2.167276 1.105811 2.212406 3.459007 5.248131 4.555427 4.599512 6.078609 6.047791 5.801398 4.831219 6.628082 8.623196 7.801002 9.986399 8.539102 10.540638 9.897167 2.596199 2.382369 1.783940 0.000000 6.176900 7.429008 3.908689 8.767736 7.603442 3.430025 3.493521 2.206559 1.104595 2.168656 4.610459 5.099592 2.681211 5.905775 4.845927 4.081463 5.120651 7.493565 9.681951 9.021386 11.090915 9.930766 11.811978 11.294486 4.352061 3.848282 2.559540 2.546217 0.000000 6.033001 7.506740 3.034810 8.348951 6.835934 2.964252 2.719945 2.179023 1.109986 2.180511 4.323949 3.835776 3.210655 5.488211 4.900198 4.466035 3.509859 6.995453 9.072387 8.216807 10.470086 8.958201 11.029274 10.355472 3.788840 2.661125 3.089546 2.561199 1.782724 0.000000 3.712622 5.139423 2.130844 4.855167 3.285385 2.712399 3.423379 4.641446 4.691593 4.000441 2.845385 1.100747 4.982681 2.595588 4.128246 5.037989 2.159223 3.658822 5.281023 4.426452 6.564531 5.153127 7.039210 6.437397 3.802767 3.621258 5.055688 5.495545 5.764154 4.611410 0.000000 4.058410 5.671407 2.110051 4.973084 2.862568 3.387714 2.647963 4.155996 4.683714 4.513786 4.016338 1.104793 5.776225 3.789859 5.407410 6.156328 2.205511 3.680995 5.169783 4.011144 6.451218 4.509379 6.733663 5.907589 2.726609 2.587202 4.679718 4.751604 5.780021 4.541471 1.759865 0.000000 6.159457 7.039577 4.630346 8.844794 8.125353 3.449345 4.965630 4.051904 2.776284 2.164702 3.934132 5.732616 1.097062 5.402880 3.430096 2.181674 5.840951 7.726741 9.931730 9.516590 11.307520 10.589266 12.196066 11.876148 5.824843 5.520448 4.039249 4.779237 2.449015 3.375127 5.972830 6.658752 0.000000 2.498069 3.568411 2.898210 3.629914 2.951394 2.931687 4.278300 5.276904 5.383649 4.330523 2.222310 2.674475 4.999499 1.097582 3.378510 4.629437 3.921261 2.659196 4.378419 4.013219 5.655231 5.096026 6.435124 6.202585 4.431333 4.855062 5.320101 6.271507 6.349917 5.635522 1.816150 3.093389 6.089160 0.000000 2.491305 2.718931 4.052843 3.883313 4.196717 3.496550 5.381517 6.003744 5.962204 4.640162 2.184244 4.291071 4.839685 1.100932 2.633670 4.032889 5.456954 3.343263 4.976814 5.107392 6.131292 6.359911 7.180150 7.278334 5.533505 6.162301 5.769815 7.080334 6.736143 6.444685 3.517116 4.807724 5.910579 1.816702 0.000000 4.090588 4.263247 4.657744 6.124797 6.260312 3.456006 5.897443 5.993673 5.435317 3.923371 2.172022 5.242160 3.429274 2.687014 1.096616 2.173763 6.004236 5.467450 7.289389 7.338671 8.463373 8.568733 9.524687 9.571929 6.370633 6.685827 5.738619 7.089676 5.917916 5.987792 4.674169 6.083390 4.339050 3.587823 2.348871 0.000000 5.788842 6.173116 5.372417 8.251636 8.072063 3.951763 6.244132 5.760341 4.749835 3.450086 3.458037 6.259359 2.184812 4.673852 2.177257 1.094686 6.632122 7.400838 9.441651 9.322560 10.705766 10.516922 11.735470 11.652339 6.952619 6.956567 5.540166 6.716400 4.782461 5.339486 6.046735 7.233397 2.519810 5.537874 4.707486 2.508545 0.000000 6.020767 7.661561 2.854457 7.460271 5.438638 3.737528 2.944512 3.923907 3.852317 4.164356 4.817233 2.216513 5.395123 5.302577 5.904407 6.150291 1.105197 6.127625 7.738039 6.572364 9.011287 6.917461 9.231042 8.297162 3.708080 2.175431 4.887642 4.259958 4.832591 3.123346 3.097975 2.582597 5.983104 4.820340 6.334944 6.793344 7.155551 0.000000 5.716153 7.193718 2.813163 7.325020 5.635626 3.059383 3.617328 4.383797 3.810661 3.527956 3.811340 2.198146 4.458629 4.451915 4.675226 4.947867 1.105014 6.057971 7.770607 6.805010 9.054603 7.342724 9.432207 8.671396 4.516812 3.330449 5.183042 5.039671 4.762726 3.199824 2.523981 3.120528 5.140060 4.061022 5.345294 5.483204 5.872988 1.791475 0.000000 6.067341 7.580719 3.482907 7.039619 5.080352 4.245121 4.149724 5.328233 5.183044 5.028910 4.863577 2.188179 6.094324 5.005749 5.956954 6.491781 1.106092 5.847500 7.160575 6.006379 8.324337 6.233713 8.455036 7.519914 4.745013 3.638414 6.140564 5.850834 6.211335 4.565023 2.471328 2.541353 6.843806 4.257344 5.896860 6.634732 7.455717 1.783074 1.790363 0.000000 2.818963 2.173003 5.842596 1.029711 3.240140 6.045050 6.623797 7.492679 8.178152 7.286932 5.301613 5.984890 7.846956 3.972066 6.093451 7.346940 7.490851 2.100555 2.235655 3.277133 3.079135 4.591445 4.422028 5.026523 6.098694 7.420209 7.046337 8.333534 8.992183 8.748566 5.468247 5.759126 8.867048 4.011049 3.781649 5.907915 8.068685 8.156504 7.887539 7.780032 0.000000 5.688341 5.255361 8.164834 2.946433 4.546824 8.666005 8.852179 9.976245 10.782071 10.012509 8.018174 7.878105 10.711454 6.581117 8.918974 10.238770 9.258091 4.215699 2.196863 3.499782 1.094462 3.998936 2.188214 3.473218 8.195808 9.417825 9.673750 10.692664 11.693298 11.189476 7.333407 7.353910 11.761726 6.221183 6.402251 8.686934 10.985073 9.911432 9.850968 9.231057 3.088233 0.000000 5.791113 6.782201 5.933407 4.436367 2.881751 7.082467 6.266032 7.762479 8.619899 8.376311 7.192785 5.043985 9.542632 6.191205 8.548217 9.630973 5.947752 4.097743 3.471819 2.182258 3.998652 1.094160 3.473577 2.192159 5.708483 6.238782 8.011561 8.193477 9.681908 8.573309 4.967004 4.082322 10.512420 5.296263 6.772278 8.855722 10.649122 6.294996 6.904968 5.634138 5.459387 5.093095 0.000000 7.382441 7.375581 9.149980 4.710595 5.313501 9.929310 9.709458 11.031184 11.906372 11.319078 9.497907 8.541328 12.206214 8.100400 10.578280 11.887084 9.717167 5.600782 3.400128 3.910166 2.167258 3.454171 1.095503 2.181137 9.021628 10.023029 10.927412 11.615802 12.903626 12.123340 8.092164 7.805790 13.261178 7.459188 8.121886 10.470396 12.730921 10.280908 10.477519 9.455108 5.242093 2.512314 4.364291 0.000000 7.427935 7.967806 8.273139 5.255808 4.715697 9.301666 8.675502 10.130076 11.018006 10.656212 9.175683 7.425116 11.729446 7.955052 10.434284 11.642991 8.360551 5.563739 3.889381 3.414661 3.455870 2.169667 2.179768 1.095312 8.036020 8.730709 10.255399 10.582148 12.068372 11.037902 7.164625 6.535050 12.744891 7.107477 8.273544 10.545914 12.597563 8.782380 9.259806 7.957875 6.119970 4.360051 2.524334 2.490944 0.000000 C19H21N3OS 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 0 318.2877999999998 AuxInfo=1/0/N:17,12,23,24,16,8,13,15,9,21,22,7,14,10,11,19,20,6,18,4,5,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1,24.3/rA:45S3O1NNN2C3CCCC3C3CC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s3;s3;s7;s8;s6s9;s6;s3;s10;s1s11;s11;s13s15;s12;s1s4s5;s4;s5s19;s19;s20;s21;s22s23;s7;s7;s8;s8;s9;s9;s12;s12;s13;s14;s14;s15;s16;s17;s17;s17;s4;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4434839 0.1245390 0.1086088 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= 18145 NPrTT= 91517 LenC2= 15459 LenP2D= 47576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.16D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 273 273 273 273 273 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1372.10890759363 -1371.04451070385 1.064396889785 -1371.77542725827 -0.730916554423 -1370.14193099330 1.633496264969 -1372.68756356240 -2.545632569100 -1372.67954601543 0.008017546975 -1372.68716009232 -0.007614076892 -1372.71166690411 -0.024506811791 -1372.71503931133 -0.003372407219 -1372.71506641015 -0.000027098817 -1372.71510508086 -0.000038670711 -1372.71483057677 0.000274504089 -1372.71483598742 -0.000005410649 -1372.71482768483 0.000008302587 -1372.71483899525 -0.000011310416 -1372.71483954454 -0.000000549295 -1372.71483956108 -0.000000016541 -1372.71483956175 -0.000000000668 -1372.71483956184 -0.000000000091 -1372.71483956190 -0.000000000060 -1372.71483956 20 1.366741115519e+03 -7.539780218063e+03 2.636761108592e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 274900 IEndB= 274900 NGot= 402653184 MDV= 402479315 LenX= 402479315 LenY= 402394774 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652440 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= 750000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 8.23D+02 1.20D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 2.50D+02 2.51D+00. 135 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 1.61D+00 1.90D-01. 135 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 9.61D-04 3.04D-03. 91 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 1.66D-07 2.76D-05. 11 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 1.49D-11 3.11D-07. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 3.25D-15 8.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 645 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 387.186 -20.844 260.152 1.647 5.559 157.055 652.741 -26.430 578.326 -4.313 2.436 288.490 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8771.800S Thu Nov 2 08:16:45 2017 -88.19184 -18.72978 -14.05834 -14.01069 -14.00611 -9.98652 -9.95525 -9.94376 -9.93865 -9.93573 -9.92919 -9.92578 -9.91867 -9.91776 -9.91311 -9.91204 -9.91009 -9.90964 -9.90532 -9.90448 -9.90400 -9.90384 -9.89974 -9.88757 -7.78797 -5.80862 -5.80657 -5.80076 -0.95225 -0.87555 -0.86102 -0.81802 -0.77535 -0.77473 -0.73920 -0.71041 -0.69094 -0.68343 -0.68187 -0.67270 -0.65033 -0.61196 -0.60040 -0.57634 -0.56780 -0.56051 -0.55205 -0.54096 -0.51957 -0.49955 -0.49724 -0.46044 -0.45503 -0.44530 -0.43905 -0.43179 -0.42206 -0.41067 -0.40421 -0.40195 -0.39713 -0.39664 -0.39222 -0.37867 -0.37226 -0.36760 -0.36100 -0.36019 -0.35301 -0.34638 -0.33227 -0.32974 -0.32624 -0.32262 -0.31898 -0.31252 -0.30479 -0.30183 -0.30015 -0.29730 -0.28552 -0.28137 -0.24113 -0.23867 -0.22559 -0.21653 -0.21126 -0.20516 -0.18665 -0.16362 -0.07765 -0.05042 -0.03459 -0.03147 -0.02470 -0.01939 0.00236 0.01131 0.07794 0.08006 0.08363 0.08881 0.09449 0.09729 0.10068 0.10375 0.10724 0.11319 0.12372 0.12660 0.13124 0.13590 0.13775 0.13924 0.14317 0.14828 0.15042 0.15410 0.15840 0.16186 0.16943 0.17027 0.17762 0.18318 0.18960 0.19275 0.19378 0.19906 0.21095 0.21573 0.21889 0.22680 0.22999 0.23916 0.25050 0.25461 0.25732 0.26117 0.26437 0.26981 0.27159 0.27450 0.28833 0.29629 0.29905 0.30153 0.30567 0.31532 0.32068 0.32310 0.32490 0.32992 0.34028 0.34910 0.35575 0.35859 0.36330 0.36707 0.36902 0.37265 0.37527 0.38051 0.38212 0.38782 0.39387 0.39621 0.39922 0.40197 0.40389 0.41271 0.42044 0.42386 0.42898 0.43151 0.43550 0.44426 0.45319 0.46026 0.46549 0.47033 0.48098 0.48583 0.49185 0.49486 0.50162 0.51598 0.52876 0.54345 0.54992 0.55584 0.57367 0.58454 0.59141 0.60343 0.61323 0.62108 0.62476 0.62759 0.63176 0.64357 0.65177 0.65795 0.67445 0.68252 0.69032 0.69885 0.72211 0.73594 0.74110 0.75184 0.77023 0.78619 0.82534 0.83937 0.86158 0.86727 0.88624 0.89530 0.90099 0.91672 0.91932 0.92554 0.92867 0.94391 0.96226 0.97287 0.98124 0.99022 0.99994 1.00554 1.01162 1.04117 1.05017 1.07077 1.08203 1.08869 1.09630 1.10112 1.11946 1.13006 1.13505 1.14314 1.15375 1.16740 1.18405 1.18844 1.19320 1.21575 1.24112 1.26317 1.27326 1.28453 1.33149 1.35298 1.37804 1.40867 1.43726 1.44731 1.44909 1.49982 1.51961 1.61706 5.09773 5.13431 5.20148 7.50333 22.30806 22.33128 22.48257 22.52173 22.53864 22.55248 22.56803 22.57201 22.60157 22.62456 22.62848 22.64222 22.65242 22.66280 22.66490 22.70816 22.72256 22.76288 22.80033 31.48329 31.56438 31.59740 41.44629 191.76542 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 S O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.693090 -0.638474 -0.249428 -0.362017 -0.015160 0.163616 -0.371796 -0.437892 -0.562717 0.409358 0.413516 -0.352777 -0.463737 -0.809950 -0.430314 -0.253718 -0.688262 -0.257850 0.284456 0.017696 -0.347103 -0.345991 -0.209075 -0.228268 0.239619 0.194100 0.230953 0.216882 0.226986 0.216574 0.206344 0.250051 0.236643 0.284120 0.308205 0.236141 0.228987 0.209328 0.228990 0.221374 0.365717 0.241479 0.246433 0.226621 0.227248 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 S O N N N C C C C C C C C C C C C C C C C C C C 0.693090 -0.638474 -0.249428 0.003699 -0.015160 0.163616 0.061924 0.009943 -0.119157 0.409358 0.413516 0.103618 -0.227094 -0.217625 -0.194174 -0.024730 -0.028570 -0.257850 0.284456 0.017696 -0.105624 -0.099558 0.017546 -0.001020 0.00000 2.07642102e-01 1.12912123e+00 -4.13205324e-01 3.87186366e+02 -2.08440497e+01 2.60151844e+02 1.64652072e+00 5.55917613e+00 1.57055283e+02 -10.0196 -7.7310 -4.2730 -0.0020 -0.0017 -0.0013 15.1235 26.8303 27.3484 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1815 26.6057 27.0631 34.8772 48.3297 55.9968 72.1105 105.0634 115.1992 147.6566 161.7772 187.2693 216.5385 234.4824 254.6979 261.7308 274.4086 300.2402 303.4244 310.5092 342.2183 383.2789 389.8268 406.6338 433.0783 450.3459 461.4784 488.3702 508.7138 515.7810 541.7405 565.9610 572.3942 579.5543 609.6020 612.9323 625.6804 655.5926 748.8832 751.8834 755.4942 760.8767 768.4999 769.0538 781.2414 786.1554 791.5217 849.3672 856.7768 862.4734 871.8161 875.4993 895.0922 912.9080 915.3817 919.5225 942.1005 964.2086 971.1483 979.7730 1006.0278 1022.0588 1034.5402 1069.0916 1079.0486 1083.2623 1095.1922 1105.1985 1115.4842 1118.5006 1153.0398 1157.3601 1174.0279 1177.2000 1182.4491 1194.3064 1199.8455 1244.2289 1252.4166 1259.6289 1263.6768 1269.5624 1281.6648 1319.8754 1325.3439 1341.1361 1345.2311 1352.2965 1377.5623 1380.1151 1391.7422 1393.2289 1421.4016 1435.5409 1453.7268 1459.1397 1461.7007 1461.9819 1470.4500 1472.9410 1474.7506 1476.4722 1481.6729 1502.4158 1576.3953 1586.6137 1601.3889 1630.9444 2954.3356 2965.3863 2978.6833 2991.4118 3003.6489 3024.0800 3049.2302 3053.5585 3062.4068 3067.9062 3077.6276 3101.3463 3118.8781 3126.2471 3133.7345 3141.5555 3147.9119 3160.4066 3162.4145 3173.3957 3444.1118 5.3527 3.8991 5.1476 2.7344 5.6819 4.7928 2.9575 3.9216 6.6162 5.4737 3.1165 3.9556 3.5753 1.3700 4.7520 4.8232 8.1346 2.5412 2.5879 3.5600 2.1539 4.6931 5.4178 4.4130 3.0953 3.8568 4.1834 6.3809 3.8103 3.8854 3.4409 5.7311 3.5146 3.7126 4.6181 6.6166 3.1079 7.9117 4.1239 4.0093 1.2839 1.8229 2.2850 1.4831 1.4822 3.7904 2.6066 1.8936 1.7206 1.5061 5.3022 1.5588 2.3560 1.4034 7.0327 2.6018 1.3800 1.3778 2.2762 1.3065 2.0723 2.4993 2.7266 1.9366 1.8130 1.7022 1.9742 1.3578 1.9725 1.6292 1.5747 1.2088 1.2327 1.4924 1.4490 1.4663 2.5622 1.7458 1.4820 2.7195 1.6214 1.6940 2.1636 1.5693 1.4272 1.3671 1.3164 2.5283 4.9828 1.2687 2.1740 2.3967 3.9363 1.4693 1.3691 1.3753 3.1677 1.9288 1.0629 1.1508 2.9325 1.3711 1.0772 1.1944 7.2805 6.8161 6.2399 7.8815 1.0576 1.0658 1.0356 1.0896 1.0743 1.0647 1.0952 1.0571 1.1044 1.0988 1.0978 1.1010 1.0872 1.0912 1.0855 1.1098 1.0901 1.0985 1.0961 1.0997 1.0812 0.0004 0.0016 0.0022 0.0020 0.0078 0.0089 0.0091 0.0255 0.0517 0.0703 0.0481 0.0817 0.0988 0.0444 0.1816 0.1947 0.3609 0.1350 0.1404 0.2022 0.1486 0.4062 0.4851 0.4299 0.3420 0.4609 0.5249 0.8967 0.5810 0.6090 0.5950 1.0816 0.6784 0.7347 1.0111 1.4646 0.7168 2.0035 1.3626 1.3354 0.4318 0.6218 0.7951 0.5168 0.5330 1.3802 0.9622 0.8049 0.7442 0.6601 2.3744 0.7040 1.1122 0.6891 3.4720 1.2961 0.7216 0.7547 1.2648 0.7390 1.2357 1.5383 1.7194 1.3041 1.2437 1.1769 1.3952 0.9772 1.4461 1.2009 1.2335 0.9540 1.0011 1.2185 1.1937 1.2322 2.1733 1.5924 1.3696 2.5423 1.5255 1.6087 2.0940 1.6107 1.4770 1.4487 1.4036 2.7241 5.5711 1.4238 2.4810 2.7410 4.6856 1.7840 1.7047 1.7252 3.9876 2.4289 1.3540 1.4710 3.7577 1.7611 1.3934 1.5885 10.6596 10.1095 9.4280 12.3521 5.4387 5.5218 5.4136 5.7448 5.7105 5.7369 5.9998 5.8072 6.1023 6.0933 6.1266 6.2393 6.2307 6.2837 6.2808 6.4531 6.3644 6.4645 6.4583 6.5248 7.5564 0.1241 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