Gaussian 09 GINC-KIMIK2071 CBGUSER 000266869 EM64L-G09RevD.01 3-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 364.28999999999974 0 1 AuxInfo=1/0/N:27,26,23,24,22,25,15,16,17,21,19,20,13,14,8,18,11,10,9,12,6,7,4,5,2,3,1/E:(3,4)(8,9)(11,12)(13,14)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:45SO1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s6;s1;s6;s8;s7s11;s9;s9;s11;s10;s10;;s13s18;s14s18;s12;s15;s16;s17;s21s22;s23s24;s18;s8;s8;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16175.inp" -scrdir="/scratch/" chk=000266869.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266869 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 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 4 5 6 6 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 20 21 21 22 22 23 23 24 24 25 26 27 27 27 2 3 6 9 7 7 8 10 12 11 28 29 13 14 16 17 12 15 21 19 30 20 31 22 32 23 33 24 34 19 20 27 35 36 25 37 25 38 26 39 26 40 41 42 43 44 45 1.4481 1.4517 1.7339 1.7145 1.2215 1.2245 1.4789 1.4342 1.4734 1.5132 1.1282 1.1239 1.4007 1.4012 1.4101 1.4075 1.4135 1.405 1.4111 1.3937 1.0966 1.3937 1.0962 1.3937 1.0974 1.3943 1.0889 1.3964 1.0945 1.4066 1.4066 1.4909 1.0886 1.0888 1.3887 1.0969 1.4025 1.0924 1.3994 1.0901 1.3975 1.0901 1.0894 1.0871 1.0994 1.0992 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 1 1 8 4 4 5 6 6 6 11 11 28 1 1 13 6 6 16 8 8 12 7 7 11 9 9 19 9 9 20 11 11 22 10 10 23 10 10 24 19 19 20 13 13 18 14 14 18 12 12 25 15 15 25 16 16 26 17 17 26 21 21 22 23 23 24 18 18 18 43 43 44 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 3 6 9 6 9 9 8 10 10 5 12 12 11 28 29 28 29 29 13 14 14 16 17 17 12 15 15 11 21 21 19 30 30 20 31 31 22 32 32 23 33 33 24 34 34 20 27 27 18 35 35 18 36 36 25 37 37 25 38 38 26 39 39 26 40 40 22 41 41 24 42 42 43 44 45 44 45 45 119.5356 104.5882 110.582 107.1672 109.9444 103.6295 118.2037 122.2315 117.6518 123.646 117.7772 118.5764 115.6436 108.8848 108.9262 108.5145 109.7085 104.5855 120.4501 119.835 119.7103 119.3002 120.7304 119.9391 120.4398 121.8117 117.742 122.6207 116.4213 120.9576 120.299 119.9909 119.7092 120.2843 120.0794 119.6345 121.2145 120.2801 118.5021 119.6616 120.209 120.1275 119.4866 121.1229 119.3649 119.5035 120.2715 120.2191 120.0987 119.8685 120.0327 120.1015 119.8591 120.0392 120.0917 119.1798 120.7284 120.5378 119.6446 119.8173 120.5566 119.5783 119.8648 120.738 119.3799 119.8792 119.4546 120.311 120.2338 119.6071 120.1372 120.2546 112.5784 112.6538 110.6523 106.856 106.8551 106.8898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 9 9 2 2 3 3 6 6 1 1 1 10 10 10 1 1 8 8 4 4 5 5 6 6 28 28 29 29 1 1 14 14 1 1 13 13 6 6 17 17 6 6 16 16 8 8 15 15 8 8 12 12 7 7 11 11 9 9 30 30 9 9 31 31 11 11 32 32 10 10 33 33 10 10 34 34 20 20 27 27 19 19 27 27 19 19 19 20 20 20 12 12 37 37 15 15 38 38 16 16 39 39 17 17 40 40 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 12 12 12 12 15 15 15 15 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 19 19 19 19 20 20 20 20 27 27 27 27 27 27 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 8 10 8 10 8 10 13 14 13 14 13 14 11 28 29 11 28 29 16 17 16 17 11 21 11 21 12 15 12 15 12 15 19 30 19 30 20 31 20 31 23 33 23 33 24 34 24 34 7 21 7 21 22 32 22 32 25 37 25 37 18 35 18 35 18 36 18 36 25 38 25 38 26 39 26 39 26 40 26 40 13 35 13 35 14 36 14 36 43 44 45 43 44 45 22 41 22 41 21 41 21 41 24 42 24 42 23 42 23 42 20.0109 -176.109 -107.835 56.045 135.9166 -60.2034 -149.208 30.0124 -15.0661 164.1543 99.2064 -81.5732 87.9765 -34.4689 -147.9631 -76.6477 160.9068 47.4126 146.9122 -31.0826 -49.1235 132.8817 -177.2438 2.9806 2.5393 -177.2363 171.0477 -9.8987 -66.3104 112.7431 47.3962 -133.5503 179.679 0.0432 0.4576 -179.1782 -179.7078 -0.1961 -0.4816 179.0301 -177.1708 2.3236 0.8402 -179.6654 176.753 -5.0992 -1.2291 176.9187 -0.2502 179.5154 -179.3415 0.4242 -179.4115 -0.0832 -0.3334 178.9948 179.6241 -0.2912 -0.1555 179.9292 -0.0334 -179.9947 179.6034 -0.3578 0.0812 179.9581 -179.4326 0.4442 -0.0269 179.7539 -179.3668 0.4141 0.0625 179.8923 -179.4323 0.3975 0.7253 -179.891 -177.4554 1.9283 -0.3663 179.5949 -179.4903 0.4709 0.3424 -179.5342 179.4669 -0.4097 -150.035 -29.1152 90.4722 30.8473 151.767 -88.6455 -0.2143 -179.9428 179.6996 -0.0289 0.3066 -179.9647 -179.4738 0.2549 -0.5695 179.7966 179.6011 -0.0327 0.1716 179.805 -179.209 0.4244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 270 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= 20503 NPrTT= 104816 LenC2= 17273 LenP2D= 53028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.94D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00105 0.00180 0.00503 0.00819 0.00892 0.00935 0.00955 0.01483 0.01556 0.01633 0.01798 0.01880 0.02003 0.02015 0.02021 0.02058 0.02073 0.02077 0.02081 0.02105 0.02106 0.02110 0.02112 0.02115 0.02121 0.02127 0.02130 0.02131 0.02135 0.02138 0.02152 0.02170 0.02228 0.02363 0.05213 0.06516 0.07167 0.07326 0.10121 0.10132 0.10544 0.10670 0.13107 0.13695 0.15735 0.15886 0.15920 0.15958 0.15991 0.15998 0.15999 0.16000 0.16001 0.16001 0.16002 0.16004 0.16008 0.16010 0.16050 0.16143 0.16962 0.19289 0.21765 0.21853 0.22000 0.22007 0.22045 0.22581 0.23214 0.23457 0.23644 0.23951 0.24439 0.24812 0.24963 0.25005 0.25071 0.26407 0.27088 0.29494 0.30446 0.31621 0.32092 0.32757 0.33393 0.33450 0.33736 0.33758 0.33939 0.34049 0.34077 0.34102 0.34238 0.34524 0.34610 0.34802 0.34851 0.34903 0.34943 0.34963 0.35092 0.35563 0.36660 0.37810 0.39622 0.40638 0.41266 0.41409 0.41838 0.42011 0.43779 0.44106 0.44806 0.44936 0.45044 0.45431 0.45788 0.45895 0.45998 0.46446 0.46795 0.47637 0.49653 0.50723 0.77448 0.83851 0.91379 0.94163 RFO step: Lambda=-1.77389569D-08. 1 2 0.00147840 0.00000094 0.00000056 0.00000016 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 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 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 3.07522 3.08596 3.50473 3.55513 2.44089 2.45057 2.77138 2.69812 2.80135 2.90019 2.09557 2.08180 2.65006 2.65338 2.69124 2.68769 2.69320 2.68031 2.67732 2.66888 2.06757 2.66649 2.06843 2.66393 2.07067 2.66379 2.06861 2.66777 2.06917 2.68294 2.68629 2.86707 2.07066 2.07082 2.65412 2.06558 2.67482 2.06942 2.67362 2.07085 2.66978 2.07099 2.06816 2.06930 2.08565 2.08526 2.09237 2.08280 1.80867 1.91529 1.94092 1.88689 1.80989 2.01763 2.09131 2.16788 2.14809 2.06490 2.07012 1.97774 1.88000 1.91563 1.90989 1.94222 1.83158 2.06677 2.05547 2.15989 2.07604 2.12704 2.08009 2.17669 2.07607 2.03040 2.12460 2.02037 2.13818 2.05099 2.10296 2.12915 2.05099 2.11221 2.11993 2.12685 2.07334 2.08299 2.09699 2.09626 2.08993 2.09407 2.08944 2.09926 2.07289 2.10644 2.10358 2.11593 2.08046 2.08680 2.11555 2.08124 2.08639 2.08641 2.07058 2.12617 2.10195 2.08426 2.09697 2.10625 2.08080 2.09605 2.10906 2.07905 2.09479 2.08218 2.09540 2.10559 2.07946 2.10074 2.10296 1.94721 1.94796 1.93219 1.88826 1.87183 1.87300 0.30688 -2.95068 -1.95169 1.07394 2.30758 -0.94998 -2.48298 0.61098 -0.18471 2.90925 1.87702 -1.31220 1.78156 -0.33367 -2.31854 -1.23835 2.92961 0.94473 2.53699 -0.59868 -0.73112 2.41640 -2.81832 0.33093 0.33626 -2.79767 2.63467 -0.49804 -1.55020 1.60028 0.46597 -2.66674 3.10786 -0.02056 0.01696 -3.11146 -3.10910 0.02105 -0.01789 3.11226 3.14088 -0.00247 -0.00647 3.13336 3.11692 -0.05523 -0.01874 3.09230 0.03694 -3.11283 -3.11332 0.02009 3.13779 -0.00928 0.00435 3.14047 3.10644 -0.02861 -0.02743 3.12071 -0.00650 3.13595 3.12171 -0.01902 0.00839 -3.13694 -3.12171 0.01615 -0.02136 3.12215 3.12574 -0.01394 0.02430 -3.13152 -3.11553 0.01183 0.02666 -3.14053 -3.08421 0.03179 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0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00120 -0.00012 0.00105 -0.00027 0.00100 -0.00032 -0.00142 -0.00143 -0.00145 -0.00145 -0.00129 -0.00129 -0.00097 -0.00116 -0.00103 0.00041 0.00023 0.00036 -0.00093 -0.00089 -0.00237 -0.00232 0.00032 0.00042 0.00030 0.00041 -0.00022 -0.00027 -0.00010 -0.00015 -0.00011 -0.00016 0.00003 0.00001 0.00004 0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00009 -0.00007 -0.00013 -0.00003 0.00011 0.00001 0.00016 0.00007 -0.00004 0.00012 0.00001 0.00001 -0.00006 -0.00004 -0.00011 -0.00009 -0.00009 0.00001 0.00002 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00005 0.00001 0.00012 0.00008 0.00007 0.00000 0.00013 0.00006 0.00004 0.00005 -0.00010 -0.00009 0.00001 0.00001 0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00075 0.00075 0.00078 0.00076 0.00076 0.00080 0.00000 0.00003 -0.00001 0.00002 -0.00003 -0.00006 0.00001 -0.00002 -0.00001 -0.00006 0.00006 0.00001 -0.00005 0.00000 -0.00005 -0.00001 3.07526 3.08586 3.50477 3.55544 2.44087 2.45054 2.77140 2.69815 2.80134 2.90017 2.09556 2.08181 2.65003 2.65337 2.69124 2.68765 2.69320 2.68028 2.67731 2.66891 2.06756 2.66650 2.06843 2.66396 2.07067 2.66378 2.06862 2.66779 2.06919 2.68293 2.68630 2.86708 2.07066 2.07082 2.65413 2.06558 2.67482 2.06942 2.67365 2.07085 2.66977 2.07099 2.06816 2.06930 2.08565 2.08525 2.09237 2.08283 1.80867 1.91516 1.94111 1.88694 1.80973 2.01764 2.09121 2.16783 2.14811 2.06490 2.07009 1.97787 1.87998 1.91549 1.90998 1.94218 1.83154 2.06685 2.05530 2.15997 2.07588 2.12717 2.08012 2.17658 2.07613 2.03044 2.12457 2.02041 2.13817 2.05094 2.10302 2.12914 2.05094 2.11218 2.12001 2.12682 2.07341 2.08295 2.09699 2.09616 2.09003 2.09406 2.08941 2.09931 2.07291 2.10646 2.10354 2.11593 2.08046 2.08680 2.11555 2.08126 2.08637 2.08640 2.07060 2.12616 2.10196 2.08426 2.09696 2.10622 2.08083 2.09605 2.10904 2.07907 2.09479 2.08218 2.09541 2.10558 2.07950 2.10071 2.10295 1.94718 1.94798 1.93220 1.88827 1.87182 1.87302 0.30809 -2.95079 -1.95063 1.07368 2.30858 -0.95030 -2.48441 0.60955 -0.18616 2.90779 1.87573 -1.31350 1.78058 -0.33483 -2.31957 -1.23794 2.92984 0.94509 2.53606 -0.59957 -0.73349 2.41407 -2.81800 0.33135 0.33657 -2.79726 2.63445 -0.49831 -1.55030 1.60013 0.46586 -2.66690 3.10788 -0.02055 0.01699 -3.11144 -3.10912 0.02102 -0.01792 3.11223 3.14085 -0.00256 -0.00654 3.13323 3.11689 -0.05512 -0.01872 3.09246 0.03701 -3.11287 -3.11320 0.02010 3.13780 -0.00934 0.00431 3.14036 3.10634 -0.02870 -0.02742 3.12073 -0.00653 3.13592 3.12169 -0.01904 0.00839 -3.13694 -3.12169 0.01616 -0.02131 3.12216 3.12586 -0.01386 0.02437 -3.13152 -3.11540 0.01189 0.02670 -3.14048 -3.08430 0.03170 -0.00199 3.13874 -3.11866 0.02207 0.00102 -3.13683 3.11774 -0.02011 -2.62158 -0.50673 1.57845 0.54537 2.66022 -1.53778 0.00967 -3.12587 -3.13870 0.00895 0.01398 -3.13371 -3.12950 0.00600 -0.01660 3.13279 3.13942 0.00563 -0.00902 3.12476 -3.12479 0.00899 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.005875 0.001478 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.068544e-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 1 1 1 1 4 5 6 6 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 20 21 21 22 22 23 23 24 24 25 26 27 27 27 2 3 6 9 7 7 8 10 12 11 28 29 13 14 16 17 12 15 21 19 30 20 31 22 32 23 33 24 34 19 20 27 35 36 25 37 25 38 26 39 26 40 41 42 43 44 45 1.6273 1.633 1.8546 1.8813 1.2917 1.2968 1.4665 1.4278 1.4824 1.5347 1.1089 1.1016 1.4024 1.4041 1.4241 1.4223 1.4252 1.4184 1.4168 1.4123 1.0941 1.411 1.0946 1.4097 1.0957 1.4096 1.0947 1.4117 1.095 1.4197 1.4215 1.5172 1.0957 1.0958 1.4045 1.0931 1.4155 1.0951 1.4148 1.0958 1.4128 1.0959 1.0944 1.095 1.1037 1.1035 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 1 1 8 4 4 5 6 6 6 11 11 28 1 1 13 6 6 16 8 8 12 7 7 11 9 9 19 9 9 20 11 11 22 10 10 23 10 10 24 19 19 20 13 13 18 14 14 18 12 12 25 15 15 25 16 16 26 17 17 26 21 21 22 23 23 24 18 18 18 43 43 44 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 3 6 9 6 9 9 8 10 10 5 12 12 11 28 29 28 29 29 13 14 14 16 17 17 12 15 15 11 21 21 19 30 30 20 31 31 22 32 32 23 33 33 24 34 34 20 27 27 18 35 35 18 36 36 25 37 37 25 38 38 26 39 39 26 40 40 22 41 41 24 42 42 43 44 45 44 45 45 119.3356 103.6293 109.7378 111.2068 108.1109 103.6988 115.6019 119.823 124.2102 123.0763 118.3103 118.609 113.316 107.7163 109.7574 109.4285 111.2808 104.9418 118.417 117.7695 123.7526 118.9483 121.8706 119.1802 124.7149 118.95 116.3333 121.7308 115.7589 122.5088 117.5133 120.491 121.9912 117.5129 121.0208 121.463 121.8593 118.7936 119.3463 120.1489 120.1069 119.7441 119.9816 119.7162 120.279 118.7681 120.6901 120.5263 121.2338 119.2013 119.5649 121.2119 119.2465 119.5413 119.5425 118.6357 121.8207 120.4331 119.4192 120.1477 120.6791 119.2211 120.0947 120.8404 119.1209 120.0225 119.2999 120.0578 120.6414 119.1445 120.3633 120.4906 111.567 111.6102 110.7065 108.1895 107.2481 107.315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 9 9 2 2 3 3 6 6 1 1 1 10 10 10 1 1 8 8 4 4 5 5 6 6 28 28 29 29 1 1 14 14 1 1 13 13 6 6 17 17 6 6 16 16 8 8 15 15 8 8 12 12 7 7 11 11 9 9 30 30 9 9 31 31 11 11 32 32 10 10 33 33 10 10 34 34 20 20 27 27 19 19 27 27 19 19 19 20 20 20 12 12 37 37 15 15 38 38 16 16 39 39 17 17 40 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 12 12 12 12 15 15 15 15 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 19 19 19 19 20 20 20 20 27 27 27 27 27 27 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 8 10 8 10 8 10 13 14 13 14 13 14 11 28 29 11 28 29 16 17 16 17 11 21 11 21 12 15 12 15 12 15 19 30 19 30 20 31 20 31 23 33 23 33 24 34 24 34 7 21 7 21 22 32 22 32 25 37 25 37 18 35 18 35 18 36 18 36 25 38 25 38 26 39 26 39 26 40 26 40 13 35 13 35 14 36 14 36 43 44 45 43 44 45 22 41 22 41 21 41 21 41 24 42 24 42 23 42 23 17.5831 -169.0612 -111.8233 61.5324 132.2144 -54.4299 -142.2645 35.0064 -10.5833 166.6876 107.5455 -75.1836 102.0756 -19.1177 -132.8428 -70.9524 167.8543 54.1292 145.3586 -34.3019 -41.8901 138.4494 -161.4779 18.9611 19.2666 -160.2945 150.9553 -28.5356 -88.8199 91.6891 26.6981 -152.7928 178.0671 -1.1782 0.9715 -178.2738 -178.1381 1.2063 -1.025 178.3193 179.9595 -0.1417 -0.3708 179.528 178.5863 -3.1644 -1.0735 177.1759 2.1168 -178.3521 -178.3803 1.1509 179.7824 -0.5315 0.2493 179.9355 177.9856 -1.6392 -1.5716 178.8035 -0.3725 179.677 178.8607 -1.0898 0.4806 -179.7334 -178.8607 0.9253 -1.224 178.8858 179.0916 -0.7986 1.3925 -179.423 -178.5067 0.6778 1.5274 -179.9392 -176.712 1.8214 -0.1146 179.8358 -178.6876 1.2628 0.0584 -179.727 178.6338 -1.1516 -150.2485 -29.0762 90.3939 31.2036 152.3759 -88.1539 0.554 -179.101 -179.8335 0.5115 0.8024 -179.5447 -179.3082 0.3447 -0.9503 179.4991 179.8723 0.3216 -0.5144 179.0356 -179.0347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 364.28999999999974 AuxInfo=1/0/N:27,26,23,24,22,25,15,16,17,21,19,20,13,14,8,18,11,10,9,12,6,7,4,5,2,3,1/E:(3,4)(8,9)(11,12)(13,14)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:45SO1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s6;s1;s6;s8;s7s11;s9;s9;s11;s10;s10;;s13s18;s14s18;s12;s15;s16;s17;s21s22;s23s24;s18;s8;s8;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.448118 0.000000 1.451704 2.505424 0.000000 6.776104 6.313878 7.395457 0.000000 5.169915 4.726036 6.086337 2.156176 0.000000 1.733873 2.523525 2.568977 5.652477 4.013579 0.000000 5.578689 5.179577 6.248369 1.221533 1.224516 4.439028 0.000000 2.759938 2.838394 3.594009 4.194198 2.590231 1.478911 2.975080 0.000000 1.714508 2.604273 2.597111 8.077456 6.233161 2.710510 6.860919 3.955054 0.000000 2.777702 3.876590 3.175650 6.296165 4.790691 1.434166 5.143203 2.492532 3.265772 0.000000 3.573523 3.623784 3.899759 3.608595 2.823927 2.532575 2.532656 1.513198 5.060408 3.242039 0.000000 4.890180 4.689757 5.261227 2.311017 2.323049 3.834783 1.473450 2.540640 6.360350 4.485278 1.413460 0.000000 2.708466 3.835856 2.943106 9.202429 7.424357 3.601982 7.982006 5.013411 1.400738 3.680915 5.977218 7.348581 0.000000 2.700632 2.998680 3.870488 8.250106 6.238129 3.416149 7.064850 4.372637 1.401231 4.079117 5.693567 6.846629 2.423027 0.000000 3.582043 3.912820 3.352906 4.723090 4.221126 2.905375 3.789795 2.550546 5.161245 3.371975 1.405020 2.412639 5.832501 6.081827 0.000000 3.997768 4.915975 4.572228 6.206992 4.681414 2.454534 5.144226 3.003237 4.235005 1.410133 3.827682 4.783993 4.653069 4.721622 4.262252 0.000000 3.170247 4.513172 2.959904 7.384745 6.062771 2.469996 6.263830 3.660750 3.533491 1.407500 4.071546 5.376291 3.439856 4.646212 3.703133 2.439393 0.000000 4.520292 5.203635 5.200617 10.466863 8.447452 5.212735 9.265911 6.440334 2.805813 5.317092 7.703001 8.957204 2.426365 2.426401 7.872730 5.825111 5.411426 0.000000 4.003377 4.980576 4.328773 10.330516 8.443515 4.777532 9.110369 6.162553 2.423702 4.721195 7.244746 8.589009 1.393709 2.798402 7.181159 5.440131 4.490163 1.406614 0.000000 3.998047 4.366694 5.007597 9.489274 7.418559 4.638418 8.315918 5.651793 2.423953 5.038455 7.011701 8.162231 2.798343 1.393711 7.385575 5.498674 5.471978 1.406614 2.430209 0.000000 5.910323 5.735261 6.004929 2.677579 3.562083 4.986305 2.452075 3.842972 7.481974 5.512047 2.457872 1.411117 8.375927 8.092069 2.793583 5.864790 6.177601 10.156286 9.674395 9.428832 0.000000 4.867947 5.103998 4.416536 4.906930 4.998771 4.296333 4.257348 3.833403 6.477646 4.636881 2.438484 2.785896 7.068782 7.439546 1.393724 5.433848 4.780784 9.198276 8.434716 8.748592 2.410620 0.000000 5.135331 6.197124 5.494969 7.234133 5.886093 3.729651 6.264726 4.349632 5.174477 2.424564 4.979954 5.867210 5.270621 5.711415 5.219506 1.394292 2.802657 6.347470 5.872277 6.271652 6.797438 6.235279 0.000000 4.525813 5.885332 4.261174 8.262672 7.028020 3.739670 7.208502 4.824867 4.618996 2.421935 5.172116 6.359922 4.242440 5.645220 4.782889 2.798725 1.396383 5.966304 5.006032 6.242439 7.072586 5.686516 2.417382 0.000000 5.903836 5.912023 5.658217 4.066169 4.741260 5.172906 3.740343 4.347589 7.534017 5.575930 2.834506 2.425865 8.256756 8.350837 2.428162 6.141652 5.930052 10.264586 9.607955 9.689053 1.388709 1.402525 6.959458 6.781576 0.000000 5.356540 6.612491 5.376126 8.204698 6.961920 4.236816 7.217838 5.111090 5.340274 2.803629 5.562882 6.581293 5.097572 6.118840 5.450025 2.426136 2.428555 6.412645 5.676841 6.611394 7.358455 6.356795 1.399365 1.397539 7.259909 0.000000 6.011125 6.652121 6.650737 11.814204 9.751825 6.644469 10.626982 7.851958 4.296671 6.640218 9.149119 10.383888 3.792077 3.791664 9.338003 6.994686 6.683623 1.490885 2.513084 2.512424 11.604853 10.663485 7.347698 7.046969 11.731812 7.370996 0.000000 2.806983 2.314329 3.858010 4.191203 2.437982 2.130755 3.012767 1.128206 3.972712 3.408037 2.155653 2.877049 5.219724 4.141315 3.221901 3.933465 4.551157 6.432090 6.322409 5.463197 4.191773 4.419583 5.318822 5.787850 4.817840 6.114283 7.835739 0.000000 3.648342 3.766886 4.564942 3.927994 2.146935 2.128058 2.768112 1.123922 4.534148 2.685426 2.167961 2.768088 5.561139 4.748374 3.349302 2.619038 4.024413 6.718301 6.568634 5.894046 4.128336 4.523448 3.928590 4.970095 4.842042 4.941208 8.041368 1.781764 0.000000 2.866861 4.155332 2.548504 9.323278 7.712635 3.732562 8.118555 5.174686 2.167981 3.637988 5.896914 7.305996 1.096578 3.417890 5.502410 4.757752 3.009139 3.418973 2.158648 3.894890 8.193415 6.622635 5.255456 3.757550 7.900304 4.837564 4.670211 5.524762 5.810510 0.000000 2.854892 2.656755 4.216793 7.569188 5.530243 3.408878 6.427218 4.007811 2.169023 4.332599 5.374918 6.378820 3.418002 1.096157 5.966856 4.879473 5.146509 3.418087 3.894509 2.157500 7.669588 7.313663 6.024158 6.237064 8.076977 6.624027 4.668444 3.538358 4.339336 4.325308 0.000000 2.923709 3.577852 2.407735 5.717131 4.934433 2.538040 4.699198 2.776693 4.426867 2.893645 2.175623 3.417453 4.928526 5.510665 1.097418 4.043176 2.918745 7.101600 6.292745 6.759618 3.890531 2.146280 4.936887 4.080111 3.411195 4.961750 8.558572 3.466529 3.667325 4.494294 5.573745 0.000000 4.298355 4.933945 5.121141 5.589092 3.935543 2.678209 4.562599 2.779602 4.565046 2.172417 3.770050 4.509210 5.224272 4.773625 4.539740 1.088910 3.427355 6.122287 5.963703 5.571578 5.710467 5.720309 2.157285 3.887626 6.228970 3.412233 7.267936 3.565648 2.041414 5.493364 4.707603 4.527499 0.000000 2.850708 4.221755 2.180355 7.715920 6.472178 2.723857 6.590271 3.946205 3.387995 2.184335 4.190813 5.557696 3.189059 4.686447 3.543888 3.438543 1.094454 5.455453 4.385706 5.573189 6.248228 4.539742 3.896358 2.155587 5.825639 3.413282 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3.434994 1.108926 4.070108 3.426924 2.171924 3.128566 5.314031 4.224587 3.069089 4.031797 4.551987 6.588619 6.449884 5.596568 4.407722 4.346399 5.431360 5.828286 4.899282 6.205676 8.034075 0.000000 3.633469 3.682587 4.840564 3.896606 2.183153 2.111079 2.738761 1.101640 4.575521 2.830718 2.190023 2.796228 5.724742 4.606026 3.424968 2.808681 4.206120 6.774635 6.720294 5.807622 4.188111 4.626223 4.159162 5.203325 4.937908 5.197444 8.129957 1.753083 0.000000 2.940362 4.332279 2.591410 9.619715 8.106295 4.014857 8.430057 5.405732 2.172722 3.948883 6.208725 7.616380 1.094111 3.456416 5.817504 5.101398 3.307898 3.468447 2.197496 3.930171 8.507047 6.925337 5.630932 4.071704 8.207058 5.200021 4.748286 5.574484 6.041952 0.000000 2.936164 2.828677 4.458833 7.799076 5.676037 3.422498 6.598064 3.952448 2.180291 4.187352 5.435352 6.528305 3.460321 1.094567 6.022246 4.676444 5.008723 3.465899 3.930587 2.191214 7.857097 7.426577 5.796559 6.050686 8.248989 6.406407 4.741739 3.590844 4.033492 4.348398 0.000000 2.916562 3.593954 2.600717 5.768958 4.975942 2.511910 4.699469 2.716114 4.621766 3.087446 2.170149 3.413860 5.198119 5.596396 1.095749 4.231886 3.264846 7.334361 6.579567 6.893579 3.912542 2.168398 5.214637 4.485049 3.439187 5.334880 8.831207 3.151078 3.723700 4.815697 5.552933 0.000000 4.390610 5.079612 5.436833 5.035640 3.925032 2.681423 4.220445 2.821714 4.677627 2.188708 3.660213 4.240106 5.486913 4.728846 4.527764 1.094660 3.449881 6.286515 6.229719 5.580505 5.407204 5.640441 2.171729 3.916788 6.019461 3.442320 7.472168 3.709003 2.188977 5.827383 4.516435 4.634131 0.000000 2.879332 4.446756 2.358990 7.674355 6.665148 2.732108 6.625533 4.025649 3.419790 2.183050 4.323512 5.618221 3.293615 4.649559 3.749220 3.447423 1.094958 5.499096 4.487626 5.546821 6.300126 4.698008 3.919797 2.179606 5.912914 3.446959 6.851645 4.646206 4.699858 2.726618 5.138858 2.891827 4.356926 0.000000 5.000332 6.145637 5.063430 11.454450 9.785851 5.905996 10.290093 7.286365 3.402005 5.640248 8.336756 9.694938 2.169172 3.932009 8.160100 6.384111 5.102939 2.179800 1.095748 3.439448 10.712895 9.333562 6.627810 5.386392 10.552773 6.167921 2.757385 7.421981 7.663548 2.526776 5.026301 7.226472 7.034758 4.886580 0.000000 4.991927 5.190105 6.223292 9.968538 7.885349 5.514616 8.845679 6.277992 3.403043 5.804774 7.771209 8.859044 3.932294 2.168597 8.300289 6.045960 6.334517 2.181209 3.439075 1.095829 10.197405 9.704024 6.766053 6.999563 10.578118 7.211282 2.755320 6.068610 6.198831 5.025948 2.517888 7.730437 5.990085 6.541048 4.346379 0.000000 7.189332 7.108370 7.514602 2.367972 3.870656 5.903031 2.612215 4.785939 8.774371 6.304720 3.463491 2.164797 9.689386 9.204192 3.909290 6.339481 7.091554 11.327166 10.935633 10.511943 1.093056 3.439031 7.135721 7.828877 2.187759 7.854963 12.761740 5.229130 4.873981 9.560229 8.685192 5.004989 6.043026 7.335520 11.720729 11.011689 0.000000 5.363405 5.838728 4.708154 6.054376 6.132599 4.872195 5.370591 4.713093 7.070472 5.170531 3.453796 3.890716 7.500915 8.080779 2.168643 6.050177 5.120818 9.746160 8.882775 9.370514 3.428367 1.095090 6.760065 5.971488 2.181674 6.741002 11.226205 5.156801 5.560472 6.936059 8.006738 2.484645 6.440434 4.748261 9.405578 10.213431 4.353274 0.000000 6.181848 7.233784 6.854404 6.642506 6.135071 4.622008 6.144191 5.109863 6.112776 3.444064 5.599247 6.054407 6.439897 6.308428 6.118757 2.167053 3.921468 7.090293 6.914141 6.791933 6.894105 6.964124 1.095847 3.434575 7.318004 2.181158 8.007731 6.092220 4.622380 6.639615 6.416295 6.151254 2.487714 5.015471 7.431886 7.230698 7.437169 7.580271 0.000000 5.208811 6.798146 4.799700 8.853435 8.185444 4.655079 8.025248 5.876544 5.170796 3.441862 6.092657 7.134039 4.658150 6.199550 5.619113 3.918127 2.167910 6.326809 5.325047 6.698940 7.674932 6.293102 3.434437 1.095921 7.300827 2.178615 7.347721 6.713661 6.227095 4.145937 6.828251 5.017340 5.012693 2.497355 5.365001 7.626705 8.582045 6.280804 4.345467 0.000000 7.125809 7.306932 6.881954 4.788174 5.745700 6.191288 4.625083 5.503374 8.850555 6.488937 3.969904 3.432259 9.497665 9.623820 3.445938 6.927685 6.801092 11.529612 10.846415 10.954328 2.170294 2.186395 7.599231 7.510281 1.094422 7.886877 13.009278 5.973512 6.015660 9.091152 9.329367 4.344321 7.020313 6.744907 11.472723 11.654956 2.529075 2.523242 8.146925 7.988103 0.000000 6.510214 7.928062 6.632141 8.431713 7.989314 5.369366 7.840656 6.301043 6.317279 3.941991 6.602724 7.317914 6.109090 6.922390 6.586074 3.446189 3.448797 7.103100 6.522083 7.279430 7.928917 7.270643 2.183354 2.182881 7.912575 1.095025 7.939097 7.288255 6.215500 5.981459 7.377010 6.328241 4.345042 4.351623 6.692538 7.962138 8.626856 7.544955 2.517832 2.516751 8.614489 0.000000 6.687475 7.280000 7.556170 11.967915 10.038012 7.203970 10.886853 8.234458 4.833950 7.079481 9.645780 10.796457 4.613667 4.110249 10.002166 7.238551 7.215100 2.179680 3.424817 2.720023 12.072091 11.358269 7.528106 7.476365 12.330486 7.639158 1.103676 8.222864 8.168108 5.576993 4.830844 9.315188 7.424030 7.434558 3.748226 2.519046 12.924748 11.742404 7.926430 7.851260 13.372980 8.117139 0.000000 6.691803 7.577297 7.191302 12.516156 10.714262 7.340211 11.408583 8.578194 4.835527 7.040065 9.847368 11.098538 4.108066 4.618722 9.962512 7.377285 6.817458 2.180061 2.714181 3.431800 12.265043 11.237967 7.502313 6.925787 12.331111 7.279036 1.103470 8.672445 8.675860 4.832810 5.579886 9.153658 7.811260 6.902852 2.507014 3.757556 13.190236 11.468460 8.029790 7.059822 13.317611 7.659167 1.787761 0.000000 6.644422 7.186090 7.267213 12.713516 10.726178 7.582524 11.545359 8.684133 4.807533 7.615104 10.031677 11.292453 4.349946 4.336507 10.202115 8.078170 7.572818 2.171583 3.084645 3.067750 12.513755 11.525712 8.477572 7.972365 12.621784 8.424638 1.107233 8.549612 8.828091 5.197541 5.173229 9.388865 8.367246 7.533783 3.198968 3.168224 13.440246 11.784369 9.048306 8.201618 13.637103 8.962978 1.780099 1.780698 0.000000 0.3049728 0.1050999 0.1004331 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= 295 296 296 296 297 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 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= 20503 NPrTT= 104816 LenC2= 17141 LenP2D= 52297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.47D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 296 296 297 298 298 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1578.62180485863 -1578.88658996513 -0.264785106498 -1579.13123419032 -0.244644225186 -1577.52028080972 1.610953380597 -1579.30886637805 -1.788585568331 -1579.32933944396 -0.020473065906 -1579.36095618426 -0.031616740303 -1579.45265947321 -0.091703288946 -1579.45923195848 -0.006572485276 -1579.45979977240 -0.000567813918 -1579.45998284086 -0.000183068463 -1579.45999272719 -0.000009886327 -1579.46010263906 -0.000109911869 -1579.46011382999 -0.000011190927 -1579.46010298816 0.000010841824 -1579.46011410584 -0.000011117676 -1579.46011484064 -0.000000734797 -1579.46011484492 -0.000000004289 -1579.46011484551 -0.000000000589 -1579.46011484562 -0.000000000107 -1579.46011484561 0.000000000008 -1579.46011485 21 1.575195878456e+03 -9.007957106195e+03 3.199471863054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318196 IEndB= 318196 NGot= 402653184 MDV= 402450539 LenX= 402450539 LenY= 402351502 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. -2.27985740e+00 -1.23656517e+00 -1.95435701e-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 8 8 8 7 7 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 -0.041011892 -0.029107133 -0.103141097 0.081815729 0.160029179 0.027316825 0.007706195 -0.125386682 0.132072354 0.089926855 0.010899815 -0.028554473 -0.072089015 0.048973299 -0.034938730 0.028806526 -0.014500895 -0.040225133 -0.008186927 -0.046410305 0.048752221 -0.012402659 0.020110988 -0.008482611 -0.063066470 0.007818892 -0.015202402 -0.001926761 0.011027026 0.008931890 -0.004078933 0.005938320 -0.007236124 0.006171467 -0.012002423 0.012203805 0.007566126 -0.015284422 0.009595238 0.014092877 0.011798159 -0.003685738 -0.012859237 -0.002683794 0.003866671 0.002210974 0.005752752 -0.000869633 -0.001301897 -0.003241382 0.009124585 -0.005541782 -0.001273096 -0.002188076 -0.001827172 0.001200757 -0.000851543 0.000065268 0.000716220 -0.000160645 0.010860459 0.007957951 -0.010010819 0.002067440 -0.008042217 0.008334125 0.001908534 -0.001312855 -0.010576964 -0.004674272 -0.008115844 0.003674419 0.005282642 -0.006219477 0.005944412 -0.004235825 -0.009038292 -0.003873594 -0.013720824 0.002102187 -0.003632676 -0.003070537 -0.012779281 -0.003894314 -0.003672174 0.000949679 0.015332399 0.001003254 0.001719335 0.000005196 0.001014580 -0.000663771 0.000810764 0.001459384 0.002856247 -0.002351902 0.000026192 0.002886711 -0.002268441 0.000936952 0.001656724 -0.001547901 -0.002905934 -0.002909966 0.000732721 -0.001190737 0.003252210 -0.002279959 -0.002867577 0.000378580 -0.000073020 -0.000623511 -0.001218966 0.001478186 0.000137910 -0.000045729 -0.003929949 -0.001153365 -0.003102610 0.002302709 0.003178917 -0.001211692 0.000984936 -0.001941481 -0.004664287 -0.002579708 0.000992321 0.002583530 -0.002195399 -0.000673703 -0.003352940 0.000817796 -0.002207921 0.001959500 0.002469599 0.160029179 0.028915715 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1579.54715489001 -1579.54717963161 -0.000024741598 -1579.54717865984 0.000000971776 -1579.54717977567 -0.000001115835 -1579.54717983587 -0.000000060203 -1579.54717987726 -0.000000041388 -1579.54717988448 -0.000000007217 -1579.54717988510 -0.000000000620 -1579.54717988514 -0.000000000044 -1579.54717988510 0.000000000041 -1579.54717989 10 1.572760893044e+03 -8.865978715142e+03 3.130297069300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318196 IEndB= 318196 NGot= 402653184 MDV= 402450539 LenX= 402450539 LenY= 402351502 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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15.955402 15.955570 15.953814 15.955435 15.955084 15.955913 15.955913 15.954266 15.956183 18.408270 17.470559 17.476473 17.477059 2.491770 2.546090 2.817835 2.840213 1.927203 1.539858 1.596576 1.553830 1.713571 1.812509 1.643318 1.624123 1.857127 1.659354 1.813320 1.788689 1.878736 1.909265 1.465703 1.528430 1.490139 1.550791 1.849195 1.572917 1.378752 1.769740 1.728975 1.717323 1.607856 1.448409 1.645041 1.742190 1.602219 1.567524 1.638577 1.506556 1.411980 1.304216 1.830117 1.513201 1.529350 1.013521 1.435669 1.259894 1.269309 1.184259 1.090007 1.392642 1.437828 1.103610 1.255764 1.345358 1.420369 1.366614 1.387192 1.676457 2.183265 2.104476 1.949702 1.296208 1.567447 1.881851 2.048820 2.229813 1.640315 1.606515 1.164710 2.399204 1.659051 2.498961 3.080841 2.073744 1.389631 1.430554 1.730737 1.560189 1.678040 2.563059 2.757791 2.819053 2.720828 1.740388 1.190057 1.846124 1.411524 1.752786 1.246871 1.449089 1.752717 1.189087 1.356211 1.440785 1.211697 1.221211 1.294007 1.323412 1.349054 1.493264 1.325599 1.362466 1.474042 1.525417 1.117269 1.340697 1.501318 2.215580 1.433951 1.321339 1.691901 1.315796 1.890039 1.367462 1.541959 1.472703 1.519114 1.436736 1.355734 1.283677 1.288978 1.330942 1.347818 1.540468 1.511843 1.534760 1.475044 1.640908 1.491074 1.679691 1.769789 1.858391 1.659760 1.682336 1.854342 1.713153 1.693294 1.942947 1.599762 1.784184 1.732839 1.981373 1.765590 1.696915 1.859924 1.900257 1.653437 1.989750 1.989412 1.744393 2.019583 1.700082 1.864360 1.889718 1.832256 1.801016 1.855979 1.895979 1.962639 2.045526 1.971528 1.909828 2.046313 1.854767 2.101020 2.096395 1.975697 2.259656 2.357854 2.217945 2.040829 2.076307 2.217690 2.379674 2.274059 2.386890 2.369553 2.566367 2.984688 2.804817 2.425022 2.606653 2.199739 2.685899 2.827914 2.329677 1.783103 2.071159 2.067023 2.224572 2.358162 2.128921 2.745942 2.554989 2.681588 2.590449 2.549058 2.492283 2.213650 2.410805 2.351295 2.470975 2.727907 2.552328 2.699531 2.340005 2.724265 2.814752 2.959129 2.644183 2.907982 2.855628 2.944497 2.926283 2.961125 2.878704 2.928203 2.798563 2.869624 2.970337 2.954744 2.922483 2.860222 3.151851 3.067852 2.995288 3.037643 2.654039 2.840515 2.881137 3.028158 2.682789 2.616294 2.639633 2.966596 2.748840 2.723785 2.664660 2.662201 2.679056 2.858197 3.011797 3.042405 3.212914 3.502376 3.251856 3.633148 3.015512 3.321161 3.478176 4.369668 4.617498 4.538202 5.335871 13.859352 13.845245 13.838042 29.771456 57.410313 57.407986 57.407297 57.411225 57.410580 57.407263 57.407649 57.406050 57.403320 57.402504 57.401372 57.389886 57.385764 57.395946 57.397469 57.397981 57.395018 57.383675 57.383100 57.382008 80.066854 80.068915 105.853375 105.851745 105.850652 105.838978 495.450106 1.572760893044D+03 PT21580.500S Sat Mar 3 11:17:48 2018 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 O O O N N 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 1.101429 -0.545092 -0.552644 -0.184244 -0.186311 -0.632339 0.032500 -0.479780 -0.067407 0.535532 0.411502 0.136232 -0.200742 -0.230741 -0.294766 -0.394118 -0.392827 0.484133 -0.391894 -0.375025 -0.356766 -0.265596 -0.222444 -0.237315 -0.211777 -0.255506 -0.815571 0.299636 0.255626 0.265208 0.271310 0.272014 0.239526 0.309697 0.249896 0.250628 0.281772 0.242136 0.231667 0.231900 0.242895 0.234420 0.233560 0.233544 0.246141 0.00000 -14.21016 -14.05093 -9.97659 -9.97140 -9.96371 -9.95313 -9.95099 -9.94955 -9.94591 -9.94450 -9.93618 -9.93563 -9.93428 -9.93144 -9.92971 -9.92396 -9.91656 -9.91619 -9.91558 -9.91412 -9.91186 -9.91157 -7.90657 -5.92619 -5.92507 -5.92379 -1.10804 -0.98963 -0.95173 -0.89215 -0.86959 -0.81824 -0.81494 -0.77823 -0.74432 -0.73899 -0.72079 -0.71113 -0.68806 -0.68596 -0.67644 -0.64848 -0.63094 -0.60888 -0.58463 -0.57145 -0.56397 -0.55239 -0.54095 -0.53311 -0.50736 -0.49563 -0.47474 -0.46993 -0.46737 -0.45375 -0.45212 -0.45067 -0.44246 -0.43464 -0.42563 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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 0.74105 1.22735 0.97825 1.00455 1.13896 0.59312 1.79768 1.79660 1.79579 0.20947 0.20828 0.20962 0.70353 0.70321 0.67953 0.51217 0.31987 0.44683 1.13287 0.85886 0.98154 1.01628 1.17225 0.87388 1.21525 0.45971 0.31842 0.48573 1.13285 0.85891 0.97800 1.01501 1.23875 1.02771 0.99850 0.50004 0.39812 0.37187 1.13276 0.85883 0.99091 0.93172 0.95570 1.25405 1.07640 0.25875 0.41721 0.32817 1.13275 0.85884 0.98925 0.93616 1.05778 0.96583 1.26587 0.30415 0.27000 0.42855 1.15933 0.83091 0.80339 0.85111 0.99351 1.05252 0.96714 0.28429 0.26114 0.34895 1.15968 0.83046 0.89373 0.65924 0.94873 0.96835 0.98705 0.14399 0.18353 0.21601 1.17426 0.81411 0.72645 0.71384 0.76639 0.92038 0.96879 0.04897 0.15718 0.22560 1.17445 0.81388 0.75111 0.56623 0.77635 0.92064 0.87635 -0.04842 0.04858 0.11983 1.17441 0.81407 0.76517 0.31440 0.83085 0.82391 0.90803 0.17150 -0.10921 -0.21352 1.17443 0.81388 0.76164 0.39117 0.88798 0.83123 0.85024 -0.14764 0.06397 -0.04522 1.17438 0.81385 0.76008 0.43724 0.94313 0.83200 0.79867 -0.07952 0.08353 0.06887 1.17439 0.81402 0.75752 0.54038 0.90571 0.88268 0.82469 -0.03914 0.16828 0.21401 1.17439 0.81403 0.75651 0.53856 0.93761 0.87287 0.80236 0.09287 0.11692 0.12894 1.17438 0.81397 0.75407 0.57450 0.94244 0.82204 0.85227 0.15342 0.11129 0.11185 1.17436 0.81406 0.75171 0.53828 0.81375 0.91022 0.89617 0.22662 0.16799 0.08416 1.17435 0.81406 0.75164 0.53491 0.80861 0.86776 0.94958 0.21817 0.06288 0.19814 1.17447 0.81404 0.76358 0.38876 0.90610 0.85709 0.79453 -0.12208 -0.08740 0.05897 1.17440 0.81405 0.75330 0.55611 0.91588 0.87772 0.81685 0.14098 0.14836 0.17417 1.17440 0.81406 0.75380 0.55339 0.90119 0.88172 0.82610 0.03693 0.18735 0.23107 1.17439 0.81402 0.75695 0.55911 0.92510 0.81702 0.87145 0.14903 0.14462 0.13308 1.17444 0.81409 0.76020 0.53983 0.90038 0.82433 0.87061 0.00403 0.19009 0.17033 1.17442 0.81413 0.75639 0.53084 0.78189 0.88071 0.93931 0.18653 0.01004 0.14138 1.17442 0.81413 0.75631 0.52810 0.78577 0.89691 0.91970 0.22833 0.13022 -0.01532 1.17440 0.81415 0.75537 0.54158 0.92085 0.83339 0.85549 0.08475 0.16994 0.06801 1.17440 0.81419 0.75392 0.53345 0.79373 0.90046 0.91351 0.21535 0.13595 0.01816 1.17418 0.81433 0.72351 0.73384 0.87276 0.93608 0.92711 0.14602 0.24188 0.22806 0.49607 0.19076 0.50624 0.22851 0.50698 0.21019 0.50810 0.21568 0.50869 0.22017 0.51540 0.24936 0.50974 0.20371 0.51409 0.24065 0.51389 0.23983 0.50704 0.21062 0.51432 0.24354 0.51543 0.25503 0.51592 0.25562 0.51406 0.24401 0.51549 0.25311 0.50901 0.25897 0.50928 0.25909 0.50510 0.24941 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 O O O N N 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 0.934155 -0.514788 -0.519740 -0.204499 -0.209183 -0.552290 0.009248 -0.515973 0.000994 0.520388 0.418333 0.167772 -0.242546 -0.235056 -0.310227 -0.377336 -0.380101 0.451936 -0.371812 -0.359993 -0.344772 -0.248309 -0.215660 -0.218575 -0.217932 -0.253130 -0.797776 0.313168 0.265250 0.282832 0.276217 0.271144 0.235241 0.286544 0.245261 0.246276 0.282335 0.242142 0.229540 0.228457 0.241930 0.231397 0.232015 0.231636 0.245487 0.00000 -2.34224562e+00 -1.29321228e+00 -2.55179517e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9534 -3.2870 -0.6486 6.8314 -136.4685 -162.9334 -176.7666 -17.6178 15.9951 -4.5646 22.2543 -4.2105 -18.0438 -17.6178 15.9951 -4.5646 -169.5909 -80.4328 -37.4000 -50.8325 -44.3609 92.5617 -34.9047 -59.8778 -10.1112 18.9830 -9319.5605 -2540.4693 -2229.5543 -75.4794 767.7750 459.3065 -211.9755 550.8136 -142.5700 -2080.6260 -2325.8195 -794.7372 -94.1944 262.7393 91.2670 0 -1579.5471799 4.61E-9 1.148E-5 16.5455152,-3.1304202,-13.415095,-13.098401,11.8919739,-3.3936969 C01 [X(C20H18N2O4S1)] -2.3422456 -1.2932123 -0.2551795 @ -0.000016065 -0.000042865 0.000035594 0.000003738 0.000029393 -0.000001096 -0.000002283 0.000006513 -0.000000178 -0.000022254 0.000003632 0.000018225 0.000001184 -0.000015170 0.000015210 0.000007304 0.000002293 -0.000057986 0.000017979 0.000031324 -0.000026016 0.000028236 -0.000010763 0.000012641 -0.000000723 -0.000014672 0.000008750 -0.000002049 -0.000006627 0.000030055 -0.000004269 -0.000017469 0.000010447 -0.000001348 -0.000011471 0.000012333 0.000001034 0.000002329 -0.000010188 -0.000006420 0.000014882 0.000002956 -0.000012547 0.000020842 -0.000011254 -0.000000743 -0.000004203 -0.000016306 0.000004054 0.000008155 -0.000012091 -0.000001985 -0.000007700 0.000004093 -0.000000180 -0.000003123 -0.000004753 0.000007406 0.000002452 0.000005839 -0.000006695 0.000015658 -0.000010053 0.000012705 -0.000008766 -0.000001108 0.000006583 0.000015022 -0.000001877 -0.000000309 -0.000004675 -0.000011599 -0.000006546 -0.000006387 0.000010998 -0.000001784 -0.000001877 0.000004384 -0.000003643 -0.000002616 -0.000000746 -0.000008803 0.000001247 0.000003657 0.000000724 0.000009718 -0.000004689 -0.000002898 -0.000004727 -0.000002318 0.000001249 -0.000002717 0.000005366 -0.000000826 -0.000003752 0.000003042 0.000003178 0.000006608 0.000003571 0.000001996 -0.000003617 -0.000001121 -0.000000494 -0.000003112 -0.000003251 -0.000001778 -0.000000093 0.000002423 0.000001495 -0.000001740 0.000005107 -0.000001172 -0.000004148 -0.000001837 0.000002129 0.000004657 -0.000003047 0.000000621 0.000000753 -0.000005647 0.000000301 0.000000691 0.000001196 0.000001669 0.000004830 -0.000007453 0.000001692 -0.000000537 -0.000000857 0.000000211 0.000000884 0.000001297 0.000000325 0.000000943 -0.000001715 364.28999999999974 AuxInfo=1/0/N:27,26,23,24,22,25,15,16,17,21,19,20,13,14,8,18,11,10,9,12,6,7,4,5,2,3,1/E:(3,4)(8,9)(11,12)(13,14)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:45SO1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s6;s1;s6;s8;s7s11;s9;s9;s11;s10;s10;;s13s18;s14s18;s12;s15;s16;s17;s21s22;s23s24;s18;s8;s8;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000266869 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H18N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.28999999999974 0 1 AuxInfo=1/0/N:27,26,23,24,22,25,15,16,17,21,19,20,13,14,8,18,11,10,9,12,6,7,4,5,2,3,1/E:(3,4)(8,9)(11,12)(13,14)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:45SO1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s6;s1;s6;s8;s7s11;s9;s9;s11;s10;s10;;s13s18;s14s18;s12;s15;s16;s17;s21s22;s23s24;s18;s8;s8;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4696.inp" -scrdir="/scratch/" chk=000266869-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 000266869 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 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000171 0.000047 0.070943 0.025788 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.961532e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2583.3736546452 314 732 314 100 100 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 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 0 364.28999999999974 AuxInfo=1/0/N:27,26,23,24,22,25,15,16,17,21,19,20,13,14,8,18,11,10,9,12,6,7,4,5,2,3,1/E:(3,4)(8,9)(11,12)(13,14)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:45SO1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s6;s1;s6;s8;s7s11;s9;s9;s11;s10;s10;;s13s18;s14s18;s12;s15;s16;s17;s21s22;s23s24;s18;s8;s8;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.627337 0.000000 1.633018 2.814051 0.000000 7.117942 6.888755 7.920139 0.000000 5.444848 4.996845 6.562050 2.275595 0.000000 1.854625 2.740479 2.880540 5.628887 4.149982 0.000000 5.854317 5.598699 6.710575 1.291661 1.296787 4.437066 0.000000 2.817983 2.917154 3.878740 4.329785 2.753330 1.466550 3.079185 0.000000 1.881293 2.873208 2.848866 8.397429 6.573923 2.937935 7.164659 4.116551 0.000000 2.848159 4.071119 3.465686 6.055862 4.912686 1.427781 5.027805 2.558095 3.361926 0.000000 3.746727 3.880882 4.283222 3.669853 2.880802 2.507549 2.539872 1.534713 5.317678 3.251144 0.000000 5.136338 5.084047 5.690364 2.383713 2.391690 3.809341 1.482413 2.622540 6.657226 4.391742 1.425179 0.000000 2.831405 4.056424 3.083443 9.485920 7.802806 3.877527 8.280879 5.225670 1.402354 3.907236 6.261217 7.641996 0.000000 2.823518 3.207790 4.119012 8.477332 6.462682 3.534710 7.269236 4.418617 1.404108 4.042634 5.832892 7.041103 2.475108 0.000000 3.694804 4.100555 3.653781 4.788155 4.278042 2.875229 3.800171 2.544482 5.406862 3.447131 1.418355 2.415829 6.112988 6.220170 0.000000 4.084057 5.092653 4.878794 5.704650 4.724035 2.456647 4.858648 3.070322 4.321383 1.424141 3.768898 4.557843 4.900567 4.650382 4.304746 0.000000 3.233215 4.744585 3.206777 7.190761 6.229606 2.491145 6.206058 3.760590 3.576184 1.422263 4.165435 5.353160 3.603770 4.583938 3.884136 2.454813 0.000000 4.677173 5.427767 5.411068 10.665808 8.765965 5.451750 9.501069 6.609784 2.796490 5.444550 7.929787 9.193713 2.467742 2.467926 8.111906 5.952633 5.467339 0.000000 4.141528 5.197027 4.485414 10.561795 8.809206 5.052906 9.380296 6.373898 2.406466 4.938356 7.516949 8.860185 1.412311 2.836264 7.463607 5.683927 4.639561 1.419749 0.000000 4.135302 4.572999 5.242088 9.675975 7.661262 4.796751 8.510260 5.737747 2.406877 5.043476 7.167090 8.352404 2.836468 1.411047 7.549283 5.470850 5.425909 1.421525 2.445201 0.000000 6.173902 6.179252 6.433061 2.743095 3.612857 4.950077 2.455662 3.924221 7.796858 5.390262 2.491727 1.416777 8.672595 8.311814 2.816913 5.593883 6.123174 10.397803 9.946101 9.635536 0.000000 5.015141 5.371789 4.700137 4.984355 5.060095 4.259759 4.275783 3.859240 6.743331 4.648785 2.471786 2.795790 7.344558 7.613690 1.409693 5.393981 4.886238 9.442158 8.711233 8.935278 2.433499 0.000000 5.233256 6.398883 5.800855 6.576479 5.912540 3.750072 5.912770 4.441187 5.234879 2.455959 4.940530 5.604249 5.513459 5.608608 5.306193 1.409619 2.825660 6.438012 6.109835 6.193380 6.459213 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7.434557 3.748226 2.519046 12.924748 11.742404 7.926430 7.851260 13.372980 8.117139 0.000000 6.691803 7.577297 7.191302 12.516157 10.714262 7.340211 11.408583 8.578194 4.835528 7.040065 9.847368 11.098538 4.108066 4.618721 9.962512 7.377285 6.817458 2.180062 2.714181 3.431801 12.265043 11.237967 7.502313 6.925787 12.331111 7.279036 1.103470 8.672446 8.675860 4.832810 5.579886 9.153658 7.811260 6.902852 2.507014 3.757556 13.190236 11.468460 8.029790 7.059822 13.317611 7.659167 1.787761 0.000000 6.644421 7.186089 7.267213 12.713516 10.726178 7.582523 11.545359 8.684133 4.807534 7.615104 10.031676 11.292452 4.349946 4.336506 10.202114 8.078169 7.572818 2.171583 3.084645 3.067750 12.513755 11.525712 8.477571 7.972365 12.621783 8.424638 1.107233 8.549612 8.828090 5.197541 5.173228 9.388865 8.367246 7.533783 3.198968 3.168223 13.440246 11.784368 9.048306 8.201618 13.637102 8.962978 1.780098 1.780698 0.000000 C20H18N2O4S 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 0 364.28999999999974 AuxInfo=1/0/N:27,26,23,24,22,25,15,16,17,21,19,20,13,14,8,18,11,10,9,12,6,7,4,5,2,3,1/E:(3,4)(8,9)(11,12)(13,14)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:45SO1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s6;s1;s6;s8;s7s11;s9;s9;s11;s10;s10;;s13s18;s14s18;s12;s15;s16;s17;s21s22;s23s24;s18;s8;s8;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3049729 0.1050999 0.1004331 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= 20503 NPrTT= 104816 LenC2= 17141 LenP2D= 52297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.47D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 298 298 298 298 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1578.63524986606 -1578.72924392734 -0.093994061283 -1566.31699134602 12.412252581317 -1578.86814141408 -12.551150068058 -1579.14138844777 -0.273247033694 -1579.22468441044 -0.083295962664 -1579.44878348176 -0.224099071327 -1579.49207050665 -0.043287024882 -1579.52710809601 -0.035037589361 -1579.54565015725 -0.018542061245 -1579.54652603823 -0.000875880982 -1579.54713999890 -0.000613960668 -1579.54720254841 -0.000062549507 -1579.54720826606 -0.000005717647 -1579.54720436937 0.000003896689 -1579.54721489936 -0.000010529989 -1579.54720482931 0.000010070048 -1579.54721670586 -0.000011876552 -1579.54721742825 -0.000000722392 -1579.54721749096 -0.000000062711 -1579.54721749470 -0.000000003740 -1579.54721749496 -0.000000000258 -1579.54721749511 -0.000000000149 -1579.54721749518 -0.000000000075 -1579.54721750 24 1.572760676074e+03 -8.865978543412e+03 3.130296995197e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318712 IEndB= 318712 NGot= 939524096 MDV= 939320935 LenX= 939320935 LenY= 939221898 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= 939523328 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= 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= 2.14D-14 1.00D-09 XBig12= 6.93D+02 1.03D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 8.22D+02 9.45D+00. 135 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 1.89D+00 1.49D-01. 135 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 1.36D-03 2.83D-03. 113 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 2.63D-07 4.35D-05. 17 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 2.17D-11 4.05D-07. 3 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 4.35D-15 6.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 673 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.956 5.474 226.842 -1.085 18.784 253.159 587.142 10.818 484.815 38.306 88.117 624.960 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8757.200S Sat Mar 3 11:56:17 2018 -88.31616 -18.79973 -18.79915 -18.77895 -18.77585 -14.21016 -14.05094 -9.97658 -9.97140 -9.96371 -9.95312 -9.95098 -9.94955 -9.94592 -9.94450 -9.93619 -9.93563 -9.93428 -9.93144 -9.92970 -9.92396 -9.91656 -9.91619 -9.91558 -9.91413 -9.91186 -9.91158 -7.90658 -5.92620 -5.92508 -5.92380 -1.10803 -0.98963 -0.95173 -0.89215 -0.86959 -0.81824 -0.81494 -0.77823 -0.74432 -0.73898 -0.72079 -0.71114 -0.68807 -0.68596 -0.67644 -0.64848 -0.63094 -0.60888 -0.58464 -0.57144 -0.56397 -0.55239 -0.54095 -0.53311 -0.50736 -0.49563 -0.47474 -0.46993 -0.46737 -0.45375 -0.45212 -0.45067 -0.44246 -0.43464 -0.42563 -0.41651 -0.41101 -0.40947 -0.40703 -0.40579 -0.39821 -0.39679 -0.39544 -0.38293 -0.37881 -0.36427 -0.35149 -0.34703 -0.34373 -0.34152 -0.33894 -0.33192 -0.32920 -0.32750 -0.31598 -0.28073 -0.27004 -0.26560 -0.26365 -0.26008 -0.25802 -0.25562 -0.25361 -0.25083 -0.24612 -0.24250 -0.23500 -0.23373 -0.19726 -0.13578 -0.10173 -0.08636 -0.07015 -0.06103 -0.04982 -0.04541 -0.04456 -0.02438 -0.01045 0.00570 0.05724 0.06678 0.07276 0.07453 0.08526 0.08598 0.09259 0.09691 0.11036 0.11338 0.11821 0.12021 0.12095 0.12967 0.13161 0.13347 0.13775 0.13999 0.14839 0.15047 0.15514 0.16496 0.16589 0.17494 0.17825 0.18616 0.18837 0.19497 0.19935 0.20921 0.21739 0.21807 0.22141 0.22919 0.23386 0.24050 0.24615 0.24869 0.25069 0.26331 0.26546 0.27463 0.27813 0.28061 0.29024 0.29524 0.30136 0.30230 0.30924 0.31881 0.32267 0.32629 0.33326 0.33562 0.33652 0.34136 0.34446 0.34812 0.35135 0.35522 0.35863 0.35954 0.37061 0.37286 0.37441 0.37708 0.37949 0.38181 0.38664 0.39141 0.39564 0.39894 0.40255 0.40569 0.40993 0.41648 0.42449 0.43545 0.44203 0.45443 0.46241 0.46987 0.47346 0.47961 0.48047 0.49220 0.49874 0.50860 0.51478 0.53256 0.54841 0.55693 0.56872 0.57237 0.58277 0.58664 0.59637 0.59841 0.60127 0.60274 0.60832 0.61286 0.61412 0.62261 0.63661 0.64012 0.65404 0.66189 0.66782 0.67425 0.68373 0.69273 0.69800 0.71318 0.72536 0.73674 0.74440 0.75603 0.75983 0.77185 0.78373 0.78947 0.82209 0.82852 0.84698 0.86528 0.87394 0.88782 0.90084 0.91115 0.91371 0.92299 0.92935 0.93956 0.95351 0.96800 0.96806 0.97890 0.98215 1.00310 1.00774 1.01903 1.02343 1.03268 1.05982 1.06180 1.06857 1.07580 1.10989 1.12593 1.13819 1.15347 1.16445 1.18478 1.18920 1.23234 1.24358 1.25496 1.30214 1.30772 1.33994 1.34731 1.36779 1.40529 1.41923 1.44172 1.47391 1.50560 1.53008 1.58468 1.63513 1.73218 5.07369 5.15019 5.18256 7.41317 22.25836 22.27031 22.31077 22.50289 22.52196 22.53966 22.54392 22.55463 22.55926 22.58814 22.61756 22.62467 22.63038 22.65117 22.67213 22.67668 22.68617 22.75146 22.76272 22.76916 31.34194 31.53947 41.43412 41.44899 41.45428 41.54842 191.65987 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 O O O N N 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 0.934088 -0.514692 -0.519730 -0.204460 -0.209167 -0.552367 0.009166 -0.515943 0.000980 0.520470 0.418321 0.167723 -0.242486 -0.235187 -0.310401 -0.377449 -0.379869 0.452012 -0.371844 -0.359981 -0.344689 -0.248189 -0.215661 -0.218631 -0.217933 -0.253103 -0.797776 0.313133 0.265224 0.282766 0.276290 0.271246 0.235232 0.286457 0.245269 0.246243 0.282350 0.242106 0.229550 0.228464 0.241943 0.231395 0.232010 0.231640 0.245482 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 O O N N C C C C C C C C C C C C C C C C C C C C 0.934088 -0.514692 -0.519730 -0.204460 -0.209167 -0.552367 0.009166 0.062413 0.000980 0.520470 0.418321 0.167723 0.040281 0.041103 -0.039155 -0.142217 -0.093412 0.452012 -0.126575 -0.113738 -0.062339 -0.006083 0.013888 0.009833 0.024009 -0.021708 -0.088645 0.00000 2.14287839e+00 1.61165261e+00 1.91914400e-01 3.38955874e+02 5.47368989e+00 2.26842158e+02 -1.08537091e+00 1.87839999e+01 2.53158895e+02 -13.5605 -2.6553 -0.0002 0.0009 0.0013 4.6579 9.9033 18.5920 19.5016 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 -10.6498 18.4453 19.2958 24.4771 27.4113 28.9447 50.0848 59.4146 69.2192 103.4525 121.2859 123.7173 141.7744 173.6252 177.8149 214.5733 219.4147 227.0165 246.5728 272.6384 286.1328 311.5179 333.3717 357.5981 374.7532 381.4211 398.5595 404.7481 406.8117 419.6596 434.8010 471.0363 487.0561 505.6089 525.2745 555.7295 577.4904 587.4694 611.4560 620.8944 643.8178 653.0431 675.5788 700.0523 703.9393 711.1557 761.5223 765.5440 774.3343 776.4570 789.0392 801.9492 811.4651 821.6519 837.9762 845.5253 889.4388 918.5616 930.1768 955.6925 972.0023 976.4212 978.2920 983.2701 990.6607 991.0901 993.2917 996.3101 1006.7540 1022.9718 1043.9322 1049.1235 1050.0150 1051.3083 1067.4644 1093.4364 1120.5112 1142.3948 1171.8648 1173.5771 1185.6721 1189.2574 1194.2828 1212.1917 1218.1304 1246.8651 1270.7820 1297.4160 1298.2232 1321.2855 1331.1137 1367.0106 1373.9245 1382.3226 1391.5092 1391.7541 1400.0726 1433.9437 1438.8706 1441.8274 1470.6313 1473.1727 1473.5879 1475.5132 1478.3055 1579.1222 1581.8892 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