Gaussian 09 GINC-KIMIK2067 CBGUSER 000266839 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 304.2364999999998 0 1 AuxInfo=1/0/N:22,19,20,13,16,17,18,12,9,8,21,11,10,15,14,6,7,4,5,2,3,1/E:(2,3)(6,7)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:36SO1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s6;s6;s8;s9s10;s10;s11;s1;s7s12;s13s15;s14;s14;s17;s18;s19s20;s21;s8;s8;s9;s9;s12;s13;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13587.inp" -scrdir="/scratch/" chk=000266839.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 000266839 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 32 16 16 16 16 14 14 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 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 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 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 (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 1 1 1 1 4 5 6 6 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 22 2 3 6 14 7 7 8 9 15 10 23 24 11 25 26 11 12 13 15 27 16 28 17 18 16 29 19 30 20 31 21 32 21 33 22 34 35 36 1.4446 1.4497 1.7317 1.7293 1.2208 1.22 1.501 1.497 1.4801 1.5064 1.1126 1.1173 1.5078 1.1183 1.1095 1.4223 1.3814 1.3864 1.4129 1.0943 1.4042 1.089 1.3993 1.3994 1.3993 1.0963 1.394 1.0949 1.3944 1.0975 1.407 1.0889 1.4061 1.0887 1.4907 1.0987 1.0999 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 1 1 8 4 4 5 6 6 6 10 10 23 6 6 6 11 11 25 8 8 11 9 9 10 10 10 15 11 11 16 1 1 17 7 7 12 13 13 15 14 14 19 14 14 20 17 17 21 18 18 21 19 19 20 21 21 21 34 34 35 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 3 6 14 6 14 14 8 9 9 5 15 15 10 23 24 23 24 24 11 25 26 25 26 26 11 12 12 10 13 13 15 27 27 16 28 28 17 18 18 12 16 16 15 29 29 19 30 30 20 31 31 21 32 32 21 33 33 20 22 22 34 35 36 35 36 36 121.523 106.7758 108.1254 104.6041 109.3077 105.3213 117.8068 119.673 109.0768 124.7894 117.533 117.6773 105.0371 112.6856 107.8397 113.5984 111.0776 106.5416 105.171 107.8407 113.3507 110.9463 112.4826 107.014 109.813 129.339 120.8438 109.7296 129.0372 121.2329 117.4599 122.4108 120.1292 118.4996 121.3768 120.1234 120.3075 119.9708 119.687 118.7038 119.1882 122.108 119.8548 120.3831 119.7621 120.3218 120.191 119.4839 120.3677 119.8913 119.7384 120.0945 119.9506 119.9519 120.0494 119.8781 120.0684 119.4601 119.9786 120.5563 113.0299 112.2101 110.7313 106.9367 106.7968 106.7693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 14 14 2 2 3 3 6 6 1 1 1 9 9 9 1 1 1 8 8 8 4 4 5 5 6 6 23 23 24 24 6 6 25 25 26 26 8 8 12 12 8 8 11 11 9 9 10 10 10 10 27 27 11 11 28 28 1 1 18 18 1 1 17 17 7 7 12 12 14 14 30 30 14 14 31 31 17 17 32 32 18 18 33 33 19 19 19 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 6 6 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 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 6 6 6 6 6 6 14 14 14 14 14 14 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 8 9 8 9 8 9 17 18 17 18 17 18 10 23 24 10 23 24 11 25 26 11 25 26 12 16 12 16 11 12 11 12 11 12 10 13 10 13 10 13 9 13 9 13 15 27 15 27 16 28 16 28 7 16 7 16 15 29 15 29 19 30 19 30 20 31 20 31 13 29 13 29 21 32 21 32 21 33 21 33 20 22 20 22 19 22 19 22 34 35 36 34 35 36 151.3759 -72.0919 21.3705 157.9028 -93.8218 42.7105 -167.4394 10.4127 -33.2039 144.6482 78.6964 -103.4515 129.9696 5.8051 -111.4983 -10.7981 -134.9626 107.734 -129.4929 112.0577 -6.2207 10.4264 -108.0229 133.6986 -179.8059 0.1756 0.3831 -179.6354 7.0343 -173.7222 130.6177 -50.1388 -109.2934 69.9502 -6.0044 174.1928 110.335 -69.4677 -129.8301 50.3671 -0.6654 179.1554 -179.984 -0.1632 -179.2592 0.6177 -0.0882 179.7888 179.9607 0.1299 0.1778 -179.653 -179.6911 0.328 0.4291 -179.5518 0.0568 -179.9574 179.8898 -0.1245 179.4371 0.0978 1.5789 -177.7604 -179.4619 -0.0348 -1.5964 177.8307 179.702 -0.2838 -0.3172 179.697 -0.6838 179.9469 178.6602 -0.7091 0.7175 179.9807 -178.7104 0.5527 -0.2005 -179.3934 179.1688 -0.0241 0.1837 179.3719 -179.078 0.1101 -163.379 -42.3498 76.8433 17.4371 138.4663 -102.3406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 216 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 36 36 36 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= 13530 NPrTT= 69138 LenC2= 11693 LenP2D= 36933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.76D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00482 0.00628 0.00839 0.01015 0.01079 0.01355 0.01540 0.01561 0.01641 0.01797 0.02021 0.02026 0.02061 0.02074 0.02096 0.02107 0.02118 0.02131 0.02139 0.02155 0.02167 0.02193 0.02446 0.03769 0.05320 0.06876 0.07053 0.07165 0.07318 0.08133 0.08647 0.08982 0.09085 0.09317 0.09511 0.10124 0.11318 0.14155 0.15553 0.15875 0.15956 0.15984 0.15998 0.15998 0.15999 0.16006 0.16010 0.16024 0.16119 0.19083 0.20077 0.20915 0.21794 0.22054 0.22633 0.23334 0.23743 0.23981 0.24413 0.24810 0.24996 0.25004 0.25005 0.25909 0.27429 0.29724 0.31062 0.31620 0.31855 0.32062 0.32427 0.32726 0.33118 0.33447 0.33476 0.33727 0.33890 0.33959 0.34137 0.34256 0.34340 0.34512 0.34935 0.34950 0.34994 0.38892 0.41316 0.41407 0.41852 0.43604 0.44944 0.45033 0.45436 0.45958 0.46817 0.47040 0.48547 0.55060 0.84708 0.94193 0.95215 RFO step: Lambda=-2.69750107D-08. 1 2 3 0.00206180 0.00000200 0.00000000 0.00000071 0.00000007 0.00000007 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 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 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 3.06542 3.08417 3.73388 3.58256 2.44060 2.44064 2.84567 2.85263 2.80644 2.87695 2.09316 2.09428 2.87510 2.09476 2.08770 2.68513 2.65092 2.66178 2.67464 2.06614 2.66819 2.06882 2.65582 2.65373 2.67099 2.06541 2.66569 2.06848 2.67101 2.06974 2.68730 2.07131 2.68307 2.07094 2.86698 2.08442 2.08730 2.09165 2.15781 1.81273 1.85817 1.81170 1.87588 1.94449 1.89974 1.91488 1.86141 2.16382 2.06090 2.05846 1.84123 1.90995 1.87003 2.01355 1.95601 1.86824 1.84195 1.86469 1.94628 1.94391 2.00203 1.86161 1.90745 2.26644 2.10929 1.90190 2.26961 2.11156 2.04713 2.14790 2.08813 2.07773 2.11216 2.09326 2.07229 2.05703 2.15317 2.06893 2.07037 2.14387 2.07670 2.12770 2.07879 2.05491 2.10803 2.11986 2.05480 2.10008 2.12765 2.11612 2.08125 2.08578 2.11529 2.08164 2.08621 2.07193 2.10115 2.10976 1.94982 1.94600 1.93304 1.88706 1.87597 1.86848 2.84988 -1.40252 0.57403 2.60482 -1.43967 0.59111 -2.81130 0.29169 -0.46707 2.63591 1.50670 -1.67350 1.72735 -0.44904 -2.46883 -0.33742 -2.51381 1.74958 -1.70950 2.50289 0.47503 0.34532 -1.72547 2.52985 3.13826 0.00168 -0.00162 -3.13820 0.20321 -2.93604 2.31330 -0.82595 -1.82597 1.31796 -0.22327 2.93454 1.79391 -1.33147 -2.37273 0.78508 0.01277 3.13988 -3.13091 -0.00380 3.13229 -0.00318 -0.00673 3.14098 3.13551 -0.01555 0.01181 -3.13925 -3.12678 0.00958 0.00892 -3.13791 -0.00899 3.13024 -3.14122 -0.00199 3.11875 0.00643 0.01803 -3.09429 -3.11970 -0.01633 -0.01864 3.08472 3.13461 -0.00468 -0.00174 -3.14104 -0.00479 -3.13795 3.10732 -0.02584 0.00604 3.13728 -3.09669 0.03456 -0.00677 -3.12024 3.12637 0.01289 0.00612 3.11945 -3.12510 -0.01177 -2.88571 -0.77194 1.30679 0.28462 2.39839 -1.80607 -0.00011 0.00005 -0.00002 0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 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0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00005 0.00000 -0.00003 0.00007 0.00004 -0.00006 -0.00008 -0.00005 -0.00007 0.00005 0.00008 0.00008 0.00010 -0.00069 -0.00072 -0.00074 -0.00072 -0.00074 -0.00076 3.06522 3.08419 3.73339 3.58274 2.44064 2.44068 2.84569 2.85254 2.80637 2.87696 2.09315 2.09428 2.87512 2.09477 2.08770 2.68511 2.65092 2.66177 2.67464 2.06614 2.66819 2.06882 2.65580 2.65370 2.67100 2.06541 2.66570 2.06848 2.67102 2.06974 2.68729 2.07130 2.68307 2.07093 2.86699 2.08441 2.08730 2.09165 2.15788 1.81271 1.85824 1.81162 1.87575 1.94460 1.89981 1.91494 1.86139 2.16378 2.06093 2.05848 1.84123 1.90994 1.87002 2.01368 1.95599 1.86816 1.84197 1.86476 1.94631 1.94381 2.00213 1.86151 1.90744 2.26646 2.10928 1.90188 2.26959 2.11160 2.04712 2.14793 2.08812 2.07771 2.11215 2.09328 2.07216 2.05712 2.15322 2.06893 2.07037 2.14388 2.07669 2.12772 2.07877 2.05489 2.10802 2.11989 2.05477 2.10014 2.12761 2.11611 2.08125 2.08579 2.11528 2.08165 2.08621 2.07194 2.10112 2.10977 1.94983 1.94596 1.93305 1.88706 1.87599 1.86848 2.85147 -1.40088 0.57558 2.60642 -1.43798 0.59286 -2.81093 0.29200 -0.46665 2.63628 1.50702 -1.67324 1.72738 -0.44914 -2.46883 -0.33749 -2.51401 1.74948 -1.70951 2.50295 0.47516 0.34541 -1.72531 2.53009 3.13818 0.00157 -0.00175 -3.13836 0.20324 -2.93611 2.31338 -0.82598 -1.82592 1.31792 -0.22335 2.93458 1.79387 -1.33138 -2.37291 0.78502 0.01279 3.13980 -3.13080 -0.00380 3.13240 -0.00311 -0.00673 3.14095 3.13536 -0.01566 0.01179 -3.13923 -3.12680 0.00958 0.00893 -3.13787 -0.00897 3.13024 -3.14124 -0.00202 3.11874 0.00647 0.01808 -3.09419 -3.11969 -0.01639 -0.01870 3.08460 3.13463 -0.00466 -0.00175 -3.14104 -0.00478 -3.13795 3.10728 -0.02589 0.00604 3.13726 -3.09662 0.03460 -0.00683 -3.12032 3.12632 0.01282 0.00618 3.11953 -3.12502 -0.01166 -2.88640 -0.77266 1.30605 0.28390 2.39765 -1.80683 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000010 0.006662 0.002062 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.772870e-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 1 1 1 1 4 5 6 6 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 22 2 3 6 14 7 7 8 9 15 10 23 24 11 25 26 11 12 13 15 27 16 28 17 18 16 29 19 30 20 31 21 32 21 33 22 34 35 36 1.6221 1.6321 1.9759 1.8958 1.2915 1.2915 1.5059 1.5095 1.4851 1.5224 1.1077 1.1082 1.5214 1.1085 1.1048 1.4209 1.4028 1.4086 1.4154 1.0934 1.4119 1.0948 1.4054 1.4043 1.4134 1.093 1.4106 1.0946 1.4134 1.0953 1.4221 1.0961 1.4198 1.0959 1.5171 1.103 1.1045 1.1069 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 6 1 1 8 4 4 5 6 6 6 10 10 23 6 6 6 11 11 25 8 8 11 9 9 10 10 10 15 11 11 16 1 1 17 7 7 12 13 13 15 14 14 19 14 14 20 17 17 21 18 18 21 19 19 20 21 21 21 34 34 35 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 3 6 14 6 14 14 8 9 9 5 15 15 10 23 24 23 24 24 11 25 26 25 26 26 11 12 12 10 13 13 15 27 27 16 28 28 17 18 18 12 16 16 15 29 29 19 30 30 20 31 31 21 32 32 21 33 33 20 22 22 34 35 36 35 36 36 123.6331 103.8619 106.4655 103.8029 107.4797 111.4113 108.847 109.7143 106.651 123.9777 118.0811 117.9411 105.4948 109.4321 107.1448 115.3682 112.0709 107.0422 105.5358 106.8389 111.5138 111.3777 114.708 106.6626 109.2888 129.8574 120.8536 108.9711 130.0388 120.9837 117.2921 123.0657 119.6413 119.0452 121.0178 119.9348 118.7337 117.8592 123.3674 118.5409 118.6235 122.8349 118.9859 121.9083 119.1057 117.7376 120.7813 121.4592 117.7315 120.3255 121.9054 121.2448 119.2468 119.5066 121.1969 119.2692 119.5312 118.7126 120.387 120.8804 111.7162 111.4979 110.7548 108.1208 107.4853 107.0558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 14 14 2 2 3 3 6 6 1 1 1 9 9 9 1 1 1 8 8 8 4 4 5 5 6 6 23 23 24 24 6 6 25 25 26 26 8 8 12 12 8 8 11 11 9 9 10 10 10 10 27 27 11 11 28 28 1 1 18 18 1 1 17 17 7 7 12 12 14 14 30 30 14 14 31 31 17 17 32 32 18 18 33 33 19 19 19 20 20 1 1 1 1 1 1 1 1 1 1 1 1 6 6 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 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 6 6 6 6 6 6 14 14 14 14 14 14 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 8 9 8 9 8 9 17 18 17 18 17 18 10 23 24 10 23 24 11 25 26 11 25 26 12 16 12 16 11 12 11 12 11 12 10 13 10 13 10 13 9 13 9 13 15 27 15 27 16 28 16 28 7 16 7 16 15 29 15 29 19 30 19 30 20 31 20 31 13 29 13 29 21 32 21 32 21 33 21 33 20 22 20 22 19 22 19 22 34 35 36 34 35 163.2862 -80.3582 32.8893 149.2449 -82.4872 33.8684 -161.0754 16.7125 -26.7611 151.0268 86.3278 -95.8843 98.97 -25.7279 -141.4537 -19.3328 -144.0307 100.2435 -97.947 143.4052 27.217 19.7856 -98.8622 144.9496 179.8091 0.0961 -0.0929 -179.8059 11.6432 -168.2228 132.5423 -47.3237 -104.6204 75.5136 -12.7924 168.1367 102.7833 -76.2875 -135.9472 44.9819 0.7316 179.9019 -179.3882 -0.2179 179.4671 -0.1823 -0.3856 179.9651 179.6517 -0.8909 0.6766 -179.866 -179.1511 0.5491 0.5108 -179.789 -0.5153 179.3493 -179.9787 -0.1141 178.6913 0.3686 1.0331 -177.2896 -178.7456 -0.9357 -1.0682 176.7416 179.6002 -0.2683 -0.0997 -179.9682 -0.2744 -179.7912 178.0363 -1.4806 0.3459 179.7531 -177.4272 1.9801 -0.3878 -178.7768 179.1279 0.7388 0.3508 178.7316 -179.0549 -0.6741 -165.3387 -44.2288 74.8735 16.3075 137.4174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2364999999998 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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 H 1S|2S|24 H 1S|2S|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 0.74089 1.22759 0.97486 1.00629 1.14879 0.38956 1.79853 1.80056 1.80058 0.20881 0.20799 0.20707 0.73003 0.75941 0.76151 0.43307 0.43429 0.21759 1.13253 0.85903 0.95832 1.01721 1.13046 1.17275 1.11054 0.37335 0.40069 0.38102 1.13252 0.85906 0.95663 1.02315 1.22173 1.23724 0.95451 0.45154 0.45525 0.26443 1.13260 0.85893 0.98210 0.90659 1.14698 1.00555 1.19735 0.32982 0.28546 0.33951 1.13260 0.85893 0.98224 0.90553 1.26533 1.14818 0.93695 0.39931 0.36850 0.18420 1.15944 0.83077 0.82075 0.82393 0.88045 1.21601 0.91354 0.14118 0.47828 0.14654 1.15949 0.83051 0.90069 0.56171 1.01690 0.98738 0.97988 0.21404 0.22071 0.09738 1.17428 0.81416 0.72750 0.68529 0.81501 0.94194 0.89065 0.09329 0.19964 0.13282 1.17428 0.81411 0.72757 0.69103 0.89493 0.91585 0.83891 0.12934 0.18920 0.11019 1.17435 0.81381 0.75703 0.41046 0.88788 0.82345 0.89669 -0.03955 0.08720 -0.13780 1.17439 0.81378 0.76242 0.40929 0.86847 0.82339 0.90189 -0.00055 0.08892 -0.12642 1.17431 0.81398 0.74852 0.58368 0.87863 0.81864 0.94487 0.17194 0.19320 0.21695 1.17433 0.81404 0.74942 0.55326 0.87646 0.82910 0.93493 0.09550 0.15540 0.18596 1.17419 0.81385 0.74473 0.54567 0.88643 0.86892 0.92895 0.16672 -0.06943 0.09325 1.17437 0.81397 0.76861 0.34741 0.80446 0.86367 0.91882 0.03509 0.07855 -0.17853 1.17436 0.81405 0.75425 0.56313 0.88965 0.83284 0.90074 0.15503 0.19734 0.09940 1.17436 0.81398 0.75486 0.52815 0.80641 0.92353 0.89283 0.20437 -0.05963 0.16721 1.17437 0.81399 0.75441 0.53321 0.79620 0.94828 0.87622 0.15985 0.05085 0.14057 1.17435 0.81402 0.75214 0.54954 0.81590 0.92903 0.88611 0.17781 0.12112 0.14278 1.17436 0.81403 0.75279 0.54360 0.82056 0.91727 0.89124 0.22635 0.07122 0.19077 1.17443 0.81400 0.76518 0.36669 0.78971 0.92012 0.86968 0.07091 -0.13114 -0.12172 1.17415 0.81431 0.72402 0.72797 0.93280 0.88321 0.93834 0.23011 0.14072 0.24941 0.50176 0.23055 0.50606 0.22886 0.50497 0.22903 0.50775 0.24012 0.50607 0.19545 0.51609 0.22664 0.50603 0.20780 0.51157 0.23064 0.50754 0.20108 0.51697 0.23153 0.51738 0.22994 0.51200 0.25572 0.50987 0.25490 0.50685 0.24657 2.0166 4.6276 -3.5475 6.1698 -165.9808 -139.7371 -131.4558 32.0267 1.1159 0.1428 -20.2562 5.9875 14.2687 32.0267 1.1159 0.1428 84.3739 95.1280 -55.3122 -30.3644 28.9477 -77.9683 -20.6072 21.1988 -7.6569 13.2683 -8007.1502 -2610.2496 -978.3233 546.6866 307.8675 292.3341 94.8554 183.4573 106.6867 -1702.9736 -1397.0708 -606.6181 -40.1000 42.4775 62.0603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2364999999998 AuxInfo=1/0/N:22,19,20,13,16,17,18,12,9,8,21,11,10,15,14,6,7,4,5,2,3,1/E:(2,3)(6,7)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:36SO1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s6;s6;s8;s9s10;s10;s11;s1;s7s12;s13s15;s14;s14;s17;s18;s19s20;s21;s8;s8;s9;s9;s12;s13;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.622148 0.000000 1.632074 2.868406 0.000000 7.887594 9.246212 8.123741 0.000000 7.296258 8.822328 7.104178 2.280452 0.000000 1.975886 2.841004 2.847201 7.115893 6.536309 0.000000 6.960395 8.393715 7.056104 1.291507 1.291532 6.153310 0.000000 2.845016 4.115658 2.980260 6.245066 5.311513 1.505863 5.138577 0.000000 2.862718 3.465320 4.082308 6.520501 6.427096 1.509545 5.766808 2.418484 0.000000 3.607141 4.937342 3.966957 4.789165 4.169523 2.410454 3.764469 1.522416 2.395691 0.000000 3.610731 4.631167 4.502062 4.999983 5.007922 2.413254 4.265783 2.401224 1.521440 1.420907 0.000000 4.757314 6.203518 4.833350 3.653323 2.768397 3.781322 2.493456 2.650095 3.732099 1.402804 2.455871 0.000000 4.769383 5.713790 5.706763 4.183503 4.814690 3.790465 3.786270 3.743034 2.656322 2.462445 1.408552 2.865450 0.000000 1.895807 2.822897 2.848946 7.099814 6.889962 3.198933 6.380708 3.799837 3.326249 3.823952 3.546914 4.683078 4.228062 0.000000 5.657105 7.020198 5.948054 2.383112 2.381395 4.749567 1.485102 3.879844 4.283744 2.406631 2.780762 1.415356 2.434248 5.181110 0.000000 5.688619 6.838272 6.342433 2.771997 3.651117 4.782117 2.492879 4.328566 3.898493 2.825609 2.430789 2.484036 1.411947 5.008366 1.413427 0.000000 2.851485 4.093139 3.144828 6.324298 6.003122 3.931203 5.603401 4.013488 4.105727 3.765151 3.813888 4.215873 4.310329 1.405400 4.632546 4.695871 0.000000 2.838008 3.054968 4.074523 7.719616 7.864545 4.013520 7.183302 4.893032 3.743741 4.795882 4.135445 5.697450 4.542326 1.404294 5.961477 5.472619 2.473494 0.000000 4.160870 5.208826 4.525718 6.182862 6.226488 5.175032 5.711897 5.247963 5.062461 4.705925 4.575129 4.909923 4.660530 2.410475 4.951284 4.846361 1.410620 2.835401 0.000000 4.154217 4.451967 5.209702 7.588664 8.017854 5.239213 7.252027 5.941891 4.778619 5.557110 4.844393 6.215689 4.873665 2.411863 6.199460 5.593959 2.836129 1.413436 2.445021 0.000000 4.697988 5.375856 5.413828 6.853580 7.272847 5.743263 6.573860 6.109460 5.365726 5.534178 5.051197 5.884317 4.937604 2.802489 5.748018 5.304508 2.468418 2.468338 1.422058 1.419822 0.000000 6.214765 6.839437 6.875710 7.202858 7.907473 7.206867 7.162508 7.506737 6.714476 6.779974 6.263272 6.941173 5.886831 4.319489 6.566476 6.045794 3.854412 3.859209 2.550809 2.555144 1.517142 0.000000 2.716985 4.145506 2.247454 6.612398 5.411737 2.145775 5.436906 1.107652 3.309060 2.233738 3.270828 3.014462 4.543273 3.734216 4.339219 4.977540 3.753418 5.005085 5.065944 6.043460 6.088344 7.494504 0.000000 3.717642 4.783770 3.748948 6.672899 5.613879 2.116542 5.541272 1.108245 2.981366 2.194063 3.057499 3.116827 4.345736 4.866907 4.367697 4.883569 5.118985 5.905437 6.348025 6.992402 7.201145 8.588758 1.781750 0.000000 3.740368 4.066834 4.922933 6.992745 6.955920 2.115884 6.280579 2.965814 1.108499 3.030631 2.184735 4.311533 3.117509 4.395390 4.819102 4.370109 5.214153 4.689255 6.148849 5.717329 6.384111 7.687810 3.975850 3.148220 0.000000 2.789033 3.034112 4.280884 7.034707 7.149061 2.173110 6.397937 3.327190 1.104765 3.275682 2.222710 4.541118 2.997914 2.923843 4.928759 4.336206 3.948151 2.952623 4.767594 3.994001 4.803997 6.134233 4.046610 3.999733 1.775265 0.000000 5.221961 6.745211 4.954181 3.972061 2.420825 4.347727 2.689123 2.985714 4.593975 2.199303 3.464848 1.093356 3.958179 5.295429 2.174703 3.461572 4.684337 6.445462 5.423069 6.985466 6.551929 7.592297 3.043010 3.285708 5.152504 5.443785 0.000000 5.208034 5.894816 6.357452 4.840359 5.783451 4.327311 4.666497 4.583906 2.960176 3.458690 2.184443 3.960222 1.094772 4.545622 3.429452 2.175967 4.819085 4.522076 5.014732 4.733309 4.980445 5.816244 5.421114 5.169166 3.265099 2.979123 5.052904 0.000000 6.654846 7.746486 7.349129 2.415070 3.961999 5.823069 2.679300 5.421242 4.833564 3.917800 3.436526 3.457634 2.195347 5.792764 2.166851 1.092970 5.422003 6.097357 5.319503 5.998244 5.619478 6.107373 6.055366 5.958864 5.243373 5.148197 4.337245 2.536042 0.000000 2.966178 4.436263 2.716991 6.164590 5.461591 3.888505 5.284818 3.612740 4.350838 3.491252 3.946819 3.776088 4.598947 2.178948 4.420263 4.809434 1.094592 3.458250 2.190807 3.930187 3.466218 4.739942 3.119338 4.670322 5.428235 4.449203 4.013299 5.302828 5.619375 0.000000 2.935677 2.564942 4.371637 8.517690 8.675414 4.030751 7.969609 5.177111 3.734244 5.264364 4.483430 6.332777 4.982211 2.173663 6.659251 6.090233 3.455658 1.095260 3.929730 2.198583 3.469336 4.751370 5.381672 6.085174 4.510327 2.780292 7.111736 4.828884 6.734482 4.346770 0.000000 5.019742 6.189278 5.125429 5.865698 5.853006 5.937535 5.450755 5.769664 5.872758 5.117922 5.176756 5.026606 5.152410 3.406234 4.966079 5.040469 2.168430 3.931445 1.096089 3.439020 2.181525 2.752338 5.498710 6.838323 6.950708 5.701543 5.394578 5.601498 5.412631 2.517618 5.025586 0.000000 5.008911 5.029592 6.171994 8.296713 8.923236 6.036099 8.075421 6.861856 5.433304 6.459137 5.595384 7.147888 5.492323 3.407267 7.029188 6.268161 3.931969 2.171038 3.439357 1.095892 2.179620 2.760778 7.037803 7.876241 6.261547 4.522878 7.972696 5.148599 6.554759 5.025887 2.528442 4.346312 0.000000 6.707647 7.130635 7.559659 7.735903 8.651816 7.633188 7.796129 8.083580 6.981552 7.339067 6.632341 7.594026 6.150041 4.842705 7.139246 6.425299 4.640860 4.086526 3.461372 2.679872 2.181003 1.103027 8.180949 9.142330 7.872286 6.281915 8.339227 5.880634 6.395565 5.611309 4.799926 3.804568 2.439727 0.000000 6.710356 7.513139 7.284151 6.426753 7.270033 7.497431 6.514057 7.609823 6.949369 6.707167 6.262696 6.654913 5.720057 4.839337 6.109986 5.628840 4.150616 4.579209 2.780375 3.378034 2.179443 1.104550 7.621285 8.664252 7.907049 6.500806 7.274368 5.713260 5.554831 4.893616 5.530347 2.634396 3.673258 1.787335 0.000000 6.669429 7.262747 7.162354 8.001555 8.548151 7.871427 7.918681 8.151800 7.535937 7.537725 7.141340 7.675398 6.874180 4.813823 7.393583 7.001971 4.268111 4.418937 2.970447 3.178635 2.171867 1.106856 8.008812 9.252703 8.547816 6.953777 8.226794 6.866046 7.097420 5.068636 5.293754 2.995569 3.354823 1.781982 1.778295 0.000000 0.3371503 0.2005924 0.1516473 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= 242 243 243 244 244 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 13530 NPrTT= 69138 LenC2= 11910 LenP2D= 37701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.07D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 245 245 246 247 248 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1386.06944580314 -1386.31034548492 -0.240899681786 -1386.58429555629 -0.273950071361 -1385.13554546260 1.448750093682 -1386.65077912939 -1.515233666790 -1386.76603563648 -0.115256507083 -1386.78036170210 -0.014326065626 -1386.79460238266 -0.014240680558 -1386.79719340202 -0.002591019362 -1386.79757247003 -0.000379068010 -1386.79758801540 -0.000015545367 -1386.79746256675 0.000125448651 -1386.79746281568 -0.000000248928 -1386.79746298967 -0.000000173996 -1386.79746440411 -0.000001414442 -1386.79746575342 -0.000001349305 -1386.79746577780 -0.000000024383 -1386.79746577899 -0.000000001189 -1386.79746577916 -0.000000000172 -1386.79746577909 0.000000000072 -1386.79746578 20 1.383372976894e+03 -7.128879991559e+03 2.420318786969e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218302 IEndB= 218302 NGot= 402653184 MDV= 402517315 LenX= 402517315 LenY= 402451338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.93376591e-01 1.82065660e+00 -1.39567713e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 8 8 8 8 7 7 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 -0.075551980 0.074176980 -0.040397345 0.105844433 -0.096192290 -0.115919610 -0.001466690 -0.036235545 0.178422154 -0.051780005 0.058169491 -0.055705859 -0.018226378 -0.025005414 0.091668340 -0.046832807 0.006901572 -0.008415501 0.056889061 -0.026458628 -0.030047488 0.000284917 -0.014696574 0.007813375 0.003796216 -0.014846366 -0.012491737 0.013706833 -0.002695264 -0.012706546 0.009216742 -0.008744168 0.012254387 -0.012466210 0.003686445 0.010107089 -0.003894766 0.004869092 -0.006572058 0.015184692 0.057065159 -0.008428001 0.009077836 -0.006934126 0.000765725 -0.007761743 0.009086105 -0.009436185 -0.010490074 -0.004236325 0.013753375 0.005341252 -0.014184628 -0.012872714 -0.000162907 0.000190657 0.000961487 0.000561974 0.002733891 0.000279604 0.000522398 0.005379922 -0.003532743 0.003403140 0.014075570 -0.001651113 0.001574219 -0.002016600 -0.004520872 0.001007266 0.005621284 0.001806840 0.000994148 0.006350198 0.001503881 0.000895940 -0.001138617 0.002052402 -0.000895944 0.001002699 -0.000444852 0.000846122 0.001103401 -0.003582769 -0.000013546 -0.000892696 0.002568319 0.000015923 -0.001414565 0.000725633 -0.000914322 -0.000952014 0.001841444 -0.001566891 0.002925560 0.002681979 0.002047882 0.001551589 -0.003322612 0.001353793 -0.001130479 -0.003149432 -0.002809643 0.001337351 0.001712797 0.002269119 0.001547333 0.002278604 0.178422154 0.032256146 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1386.88165746307 -1386.88184878958 -0.000191326504 -1386.88184531923 0.000003470349 -1386.88184947801 -0.000004158782 -1386.88184706715 0.000002410864 -1386.88190786312 -0.000060795978 -1386.88189718664 0.000010676481 -1386.88191009349 -0.000012906850 -1386.88190817044 0.000001923056 -1386.88190983841 -0.000001667972 -1386.88191037389 -0.000000535481 -1386.88191037850 -0.000000004608 -1386.88191037926 -0.000000000764 -1386.88191037929 -0.000000000030 -1386.88191037933 -0.000000000032 -1386.88191038 15 1.381215377831e+03 -7.116426754058e+03 2.415946284846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218302 IEndB= 218302 NGot= 402653184 MDV= 402517315 LenX= 402517315 LenY= 402451338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 -88.298750 -18.809499 -18.809444 -18.777347 -18.774803 -14.220406 -14.054729 -9.988971 -9.971269 -9.967536 -9.957558 -9.957407 -9.954281 -9.952961 -9.952159 -9.951943 -9.950202 -9.948072 -9.947594 -9.939987 -9.939326 -9.916951 -7.890449 -5.910663 -5.908226 -5.907454 -1.118760 -0.980279 -0.963344 -0.891608 -0.882886 -0.825681 -0.820017 -0.754551 -0.743502 -0.731249 -0.713977 -0.691054 -0.675022 -0.652695 -0.623089 -0.594824 -0.587161 -0.571720 -0.550076 -0.540425 -0.506715 -0.502811 -0.480583 -0.477713 -0.468537 -0.458794 -0.453267 -0.442786 -0.437196 -0.428130 -0.422923 -0.416221 -0.413234 -0.411647 -0.404190 -0.400136 -0.396274 -0.379039 -0.366842 -0.365516 -0.358708 -0.349288 -0.346602 -0.340036 -0.334425 -0.279027 -0.275622 -0.268527 -0.266370 -0.265326 -0.262594 -0.258928 -0.249878 -0.249641 -0.247665 -0.244258 -0.228623 -0.147909 -0.113987 -0.089393 -0.079391 -0.073500 -0.059960 -0.034079 -0.010785 0.007564 0.039311 0.053971 0.061197 0.062756 0.068163 0.078717 0.085654 0.089545 0.100761 0.110137 0.113405 0.121818 0.126841 0.131146 0.135746 0.140364 0.144000 0.149131 0.151326 0.155227 0.161790 0.168736 0.172719 0.174221 0.190430 0.192033 0.198020 0.206090 0.219783 0.230544 0.240055 0.243101 0.252470 0.256017 0.272322 0.273710 0.283145 0.285237 0.293277 0.297059 0.305681 0.308746 0.321947 0.327644 0.329625 0.335892 0.339924 0.347395 0.351599 0.355355 0.362921 0.367705 0.372455 0.375903 0.379633 0.381661 0.394789 0.399671 0.405019 0.415843 0.420697 0.428945 0.440624 0.457362 0.466146 0.468733 0.476868 0.492637 0.498732 0.503279 0.528140 0.531994 0.533572 0.547547 0.559600 0.569006 0.577906 0.589520 0.591492 0.595948 0.608841 0.624196 0.628440 0.640835 0.651007 0.657794 0.675906 0.677123 0.680384 0.686746 0.704109 0.712582 0.727755 0.743767 0.754292 0.772120 0.779086 0.807351 0.814764 0.845780 0.850022 0.863786 0.878040 0.887791 0.894756 0.910568 0.926347 0.936763 0.955371 0.964032 0.969392 0.981511 1.000747 1.008459 1.022344 1.041302 1.052738 1.062230 1.078517 1.101823 1.133287 1.147719 1.173838 1.184931 1.200546 1.240899 1.260685 1.282702 1.335266 1.345571 1.364599 1.402275 1.434702 1.452016 1.462614 1.538153 1.576410 1.744226 5.074843 5.112551 5.152348 7.398841 22.248839 22.273790 22.495214 22.510536 22.540547 22.550592 22.583612 22.589231 22.604060 22.626832 22.642821 22.673263 22.686330 22.749993 22.756864 31.335652 31.465936 41.424263 41.438986 41.442003 41.548048 191.641636 121.097998 29.116644 29.116942 29.118909 29.118579 22.046807 22.048415 15.954806 15.953179 15.955951 15.955710 15.953332 15.952972 15.956724 15.953424 15.954579 15.954781 15.954358 15.954537 15.954943 15.954842 15.955879 18.406367 17.467540 17.474802 17.477018 2.496910 2.568659 2.819038 2.806743 1.725021 1.653074 1.523484 1.888937 1.662275 1.636565 1.622797 1.686283 1.955730 1.844516 2.147182 1.732545 1.462784 1.421701 1.575690 1.969387 1.611793 1.550535 1.679359 1.722624 1.640780 1.907235 1.391058 1.597006 1.682554 1.361777 1.537847 1.569365 1.262257 1.508561 1.476332 1.016033 1.963587 1.507577 1.211704 1.522653 1.063080 1.349239 1.399415 1.445931 1.350600 2.263518 1.825283 1.498457 1.925638 1.852614 1.431240 1.714440 2.120678 2.060601 2.570384 2.126491 1.880086 2.436694 2.828581 2.053169 1.520676 1.404509 1.855183 2.599206 2.832095 2.778508 2.117936 1.663079 1.953338 2.170189 1.270158 1.381172 1.249963 1.221011 1.383059 1.324951 1.354305 1.705130 1.361080 1.338593 1.327936 1.366531 1.741086 2.025807 1.358974 1.212132 1.492172 0.951301 1.339546 1.563120 1.812687 2.129413 1.206249 1.310560 1.606937 1.356793 1.128430 1.524181 1.433581 2.183696 1.905296 1.421633 1.387889 1.727226 1.741237 1.592482 1.735919 1.732371 1.690488 1.764593 1.499307 1.747857 2.099686 2.231356 1.860915 1.808591 1.858524 1.768138 1.965211 2.038493 1.951406 2.026595 2.024414 2.306828 2.164322 1.914540 2.008871 1.967185 2.122844 1.942809 1.905747 1.953380 2.085267 2.063345 2.076946 2.209926 2.352883 2.310194 2.352770 2.215065 2.327630 2.356585 2.445923 3.100689 3.031769 2.985405 2.304965 2.246110 2.225839 2.339368 2.165130 2.489176 2.486245 2.472237 2.302020 2.459282 2.493976 2.525249 2.328924 2.378806 2.450092 2.164096 2.632278 2.611989 2.401789 2.771404 2.692706 2.686070 2.914832 2.768682 2.863190 2.795720 2.913473 2.864691 2.977663 3.114160 3.062461 3.040164 2.848983 2.906366 2.911808 2.971124 2.613734 3.010305 2.721643 2.756598 2.930386 2.680585 2.765371 2.705159 2.740543 3.000531 2.861519 2.936833 3.044598 2.894254 4.040298 3.267030 3.764510 3.336528 3.927253 4.824831 4.641042 5.349667 13.883770 13.802896 13.883407 29.752819 57.409959 57.407019 57.412301 57.411761 57.407100 57.405919 57.402754 57.397002 57.409311 57.383802 57.389361 57.396424 57.397346 57.383644 57.386119 80.066751 80.069953 105.854828 105.851940 105.852108 105.838301 495.411541 1.381215377831D+03 PT10897.900S Sat Mar 3 13:13:37 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 S O O O O N N 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 1.152577 -0.535894 -0.556056 -0.184890 -0.181766 -0.410898 0.031303 -0.474595 -0.485420 0.326477 0.284413 -0.544712 -0.368393 -0.153280 0.373597 -0.380793 -0.206077 -0.247947 -0.362802 -0.402190 0.482148 -0.815041 0.267681 0.265076 0.266001 0.252123 0.298485 0.257271 0.286174 0.257787 0.291373 0.251503 0.252682 0.232277 0.235225 0.246582 0.00000 -14.22041 -14.05473 -9.98897 -9.97127 -9.96754 -9.95756 -9.95741 -9.95428 -9.95296 -9.95216 -9.95194 -9.95020 -9.94807 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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 H 1S 2S 24 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|24 H 1S|2S|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 0.74107 1.22732 0.97848 1.00458 1.14123 0.59860 1.79746 1.79676 1.79614 0.20973 0.20942 0.20830 0.69685 0.69533 0.69852 0.47221 0.47296 0.29768 1.13287 0.85887 0.98230 1.01598 1.01020 1.18303 1.06553 0.37756 0.46167 0.42903 1.13287 0.85890 0.97995 1.01797 1.19865 1.24463 0.81555 0.49066 0.50550 0.28579 1.13276 0.85882 0.99149 0.92988 1.13220 0.95852 1.19483 0.37656 0.26093 0.37057 1.13276 0.85882 0.99174 0.92953 1.15354 1.23751 0.89433 0.38790 0.41016 0.20733 1.16004 0.83009 0.87874 0.87363 0.85367 1.08891 0.87217 0.17251 0.38900 0.07554 1.15967 0.83046 0.89459 0.64978 0.98050 0.96967 0.95678 0.25166 0.17787 0.11127 1.17427 0.81411 0.72793 0.70236 0.83436 0.91066 0.91325 0.14283 0.17530 0.16953 1.17428 0.81408 0.72865 0.70004 0.91985 0.88818 0.84482 0.19753 0.20070 0.10810 1.17439 0.81383 0.75531 0.43136 0.84182 0.85843 0.89067 0.04740 0.01581 -0.15029 1.17442 0.81381 0.76028 0.43151 0.82265 0.86423 0.89132 0.07480 0.00235 -0.11623 1.17434 0.81398 0.74917 0.59777 0.83385 0.85375 0.93908 0.19231 0.17770 0.21461 1.17436 0.81406 0.74947 0.56816 0.83310 0.86234 0.92460 0.15593 0.09848 0.18813 1.17446 0.81386 0.74655 0.60323 0.87153 0.78008 0.91580 0.17307 -0.03179 0.04575 1.17440 0.81400 0.76904 0.35743 0.80929 0.85590 0.90479 0.09217 -0.03052 -0.16104 1.17439 0.81405 0.75534 0.57284 0.82902 0.89666 0.88608 0.16782 0.18104 0.09721 1.17439 0.81402 0.75617 0.53688 0.80175 0.91427 0.89699 0.19907 -0.04008 0.17477 1.17439 0.81403 0.75537 0.53960 0.80123 0.93778 0.87382 0.17761 0.05401 0.12113 1.17440 0.81404 0.75295 0.56188 0.80881 0.91860 0.88202 0.19704 0.10503 0.12959 1.17440 0.81404 0.75328 0.55765 0.81179 0.90683 0.88873 0.22275 0.06739 0.19658 1.17447 0.81404 0.76320 0.39089 0.78319 0.91109 0.86343 0.08292 -0.12414 -0.10729 1.17418 0.81433 0.72331 0.73488 0.93252 0.86848 0.93524 0.23179 0.13818 0.24439 0.49850 0.20025 0.50495 0.22127 0.50439 0.21602 0.50845 0.22190 0.50539 0.19188 0.51336 0.23299 0.50627 0.20484 0.50808 0.21503 0.50645 0.19862 0.51356 0.23834 0.51424 0.23876 0.51018 0.26065 0.50765 0.25671 0.50515 0.24890 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 S O O O O N N 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 0.957350 -0.517045 -0.530456 -0.206575 -0.203631 -0.194304 0.017743 -0.564584 -0.576230 0.321270 0.280873 -0.546548 -0.368618 -0.092526 0.414539 -0.374440 -0.228220 -0.248973 -0.344363 -0.393428 0.448234 -0.797296 0.301247 0.273784 0.279584 0.269648 0.302735 0.253649 0.288892 0.276889 0.294937 0.248097 0.247006 0.229170 0.235638 0.245954 0.00000 2.32369438e-01 1.41043320e+00 -1.75356936e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5906 3.5850 -4.4571 5.7504 -163.5500 -142.5572 -132.6972 36.1286 -0.4026 -0.3642 -17.2818 3.7109 13.5709 36.1286 -0.4026 -0.3642 -49.0478 79.2128 -73.5726 -39.0545 15.6026 -70.7557 -29.7767 12.1975 -22.3335 20.9786 -5778.9749 -3350.4544 -1070.0096 706.6638 257.3879 607.3836 59.3876 167.9712 84.6995 -1621.8322 -1111.8387 -726.6974 -72.2429 57.8224 154.0192 0 -1386.8819104 9.289E-9 2.087E-5 -12.8486157,2.7589757,10.08964,26.8607246,-0.2993418,-0.2707511 C01 [X(C15H14N2O4S1)] 0.2323694 1.4104332 -1.7535694 @ 0.000057536 -0.000085169 -0.000106952 -0.000079793 0.000046812 0.000068283 -0.000006533 -0.000001710 0.000050330 -0.000008853 0.000012405 -0.000009143 -0.000009329 0.000001681 0.000005447 0.000019082 0.000002658 -0.000000723 0.000029365 -0.000020233 -0.000018407 -0.000008729 0.000014009 -0.000002798 0.000005599 -0.000009945 0.000021303 0.000007417 -0.000002497 0.000001498 -0.000001311 0.000007879 0.000000289 0.000002207 -0.000003113 -0.000004324 -0.000000244 0.000000494 -0.000003558 0.000007680 0.000056616 -0.000011786 -0.000020532 0.000015587 0.000010993 0.000006224 -0.000007582 -0.000009636 -0.000002628 -0.000015646 0.000005576 -0.000009131 -0.000016710 0.000010091 0.000007844 0.000008491 0.000002117 -0.000003062 0.000005933 -0.000005386 0.000000791 -0.000006924 0.000000900 0.000006724 -0.000000483 -0.000000873 0.000000174 -0.000002199 0.000002133 -0.000000806 -0.000000896 0.000003616 -0.000000140 0.000003032 -0.000005446 -0.000002168 -0.000002550 -0.000004169 -0.000002495 0.000002914 -0.000002185 0.000003014 -0.000002490 -0.000000308 0.000000884 -0.000000338 -0.000002511 -0.000001001 -0.000000242 0.000000472 0.000003771 0.000002427 0.000002010 0.000000054 0.000000455 -0.000000865 0.000001892 -0.000001528 0.000004510 0.000005260 -0.000000993 0.000003117 -0.000002500 -0.000000805 -0.000006789 -0.000006267 0.000000660 0.000003173 304.2364999999998 AuxInfo=1/0/N:22,19,20,13,16,17,18,12,9,8,21,11,10,15,14,6,7,4,5,2,3,1/E:(2,3)(6,7)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:36SO1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s6;s6;s8;s9s10;s10;s11;s1;s7s12;s13s15;s14;s14;s17;s18;s19s20;s21;s8;s8;s9;s9;s12;s13;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000266839 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H14N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.2364999999998 0 1 AuxInfo=1/0/N:22,19,20,13,16,17,18,12,9,8,21,11,10,15,14,6,7,4,5,2,3,1/E:(2,3)(6,7)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:36SO1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s6;s6;s8;s9s10;s10;s11;s1;s7s12;s13s15;s14;s14;s17;s18;s19s20;s21;s8;s8;s9;s9;s12;s13;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8304.inp" -scrdir="/scratch/" chk=000266839-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 000266839 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 32 16 16 16 16 14 14 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 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 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 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 (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| 0.000212 0.000066 0.123852 0.028637 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.921209e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1932.3831561612 256 596 256 83 83 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 36 36 36 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 0 304.2364999999998 AuxInfo=1/0/N:22,19,20,13,16,17,18,12,9,8,21,11,10,15,14,6,7,4,5,2,3,1/E:(2,3)(6,7)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:36SO1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s6;s6;s8;s9s10;s10;s11;s1;s7s12;s13s15;s14;s14;s17;s18;s19s20;s21;s8;s8;s9;s9;s12;s13;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.622148 0.000000 1.632074 2.868406 0.000000 7.887594 9.246212 8.123742 0.000000 7.296258 8.822327 7.104177 2.280453 0.000000 1.975887 2.841005 2.847201 7.115893 6.536308 0.000000 6.960394 8.393714 7.056103 1.291508 1.291531 6.153310 0.000000 2.845016 4.115658 2.980260 6.245067 5.311512 1.505863 5.138577 0.000000 2.862718 3.465320 4.082308 6.520502 6.427096 1.509545 5.766808 2.418485 0.000000 3.607140 4.937342 3.966957 4.789166 4.169523 2.410453 3.764469 1.522416 2.395692 0.000000 3.610732 4.631168 4.502063 4.999982 5.007921 2.413254 4.265782 2.401225 1.521441 1.420907 0.000000 4.757314 6.203518 4.833349 3.653324 2.768397 3.781322 2.493456 2.650095 3.732099 1.402804 2.455871 0.000000 4.769383 5.713790 5.706763 4.183504 4.814690 3.790464 3.786270 3.743035 2.656322 2.462446 1.408552 2.865450 0.000000 1.895806 2.822896 2.848945 7.099815 6.889962 3.198932 6.380708 3.799837 3.326249 3.823952 3.546914 4.683078 4.228063 0.000000 5.657105 7.020199 5.948054 2.383112 2.381394 4.749567 1.485101 3.879845 4.283745 2.406632 2.780762 1.415356 2.434248 5.181111 0.000000 5.688618 6.838272 6.342433 2.771997 3.651117 4.782117 2.492879 4.328567 3.898493 2.825609 2.430788 2.484036 1.411947 5.008366 1.413428 0.000000 2.851485 4.093139 3.144828 6.324299 6.003122 3.931203 5.603401 4.013489 4.105727 3.765151 3.813888 4.215874 4.310329 1.405400 4.632546 4.695871 0.000000 2.838008 3.054968 4.074523 7.719617 7.864544 4.013521 7.183302 4.893033 3.743742 4.795882 4.135445 5.697450 4.542327 1.404295 5.961478 5.472619 2.473494 0.000000 4.160870 5.208825 4.525718 6.182863 6.226488 5.175032 5.711897 5.247964 5.062462 4.705925 4.575129 4.909924 4.660531 2.410475 4.951285 4.846362 1.410620 2.835401 0.000000 4.154217 4.451967 5.209702 7.588664 8.017854 5.239213 7.252027 5.941891 4.778620 5.557111 4.844394 6.215689 4.873665 2.411864 6.199460 5.593959 2.836129 1.413436 2.445021 0.000000 4.697988 5.375856 5.413828 6.853580 7.272846 5.743263 6.573860 6.109460 5.365726 5.534178 5.051197 5.884316 4.937604 2.802489 5.748018 5.304508 2.468418 2.468338 1.422058 1.419822 0.000000 6.214765 6.839437 6.875710 7.202858 7.907473 7.206867 7.162508 7.506737 6.714477 6.779975 6.263272 6.941173 5.886832 4.319490 6.566476 6.045794 3.854412 3.859209 2.550809 2.555145 1.517143 0.000000 2.716985 4.145506 2.247454 6.612398 5.411737 2.145775 5.436906 1.107652 3.309060 2.233738 3.270828 3.014462 4.543273 3.734216 4.339219 4.977541 3.753419 5.005085 5.065944 6.043460 6.088344 7.494504 0.000000 3.717642 4.783770 3.748948 6.672900 5.613879 2.116542 5.541272 1.108245 2.981366 2.194062 3.057499 3.116827 4.345736 4.866907 4.367698 4.883569 5.118985 5.905438 6.348025 6.992402 7.201145 8.588759 1.781750 0.000000 3.740368 4.066834 4.922932 6.992745 6.955920 2.115883 6.280579 2.965814 1.108498 3.030631 2.184736 4.311533 3.117509 4.395390 4.819103 4.370109 5.214153 4.689256 6.148850 5.717329 6.384110 7.687811 3.975850 3.148220 0.000000 2.789033 3.034112 4.280884 7.034708 7.149061 2.173109 6.397937 3.327190 1.104766 3.275682 2.222711 4.541118 2.997914 2.923843 4.928759 4.336206 3.948151 2.952623 4.767594 3.994001 4.803996 6.134233 4.046610 3.999733 1.775265 0.000000 5.221961 6.745211 4.954181 3.972062 2.420824 4.347727 2.689122 2.985714 4.593976 2.199303 3.464849 1.093356 3.958179 5.295429 2.174704 3.461572 4.684338 6.445463 5.423070 6.985467 6.551929 7.592298 3.043010 3.285708 5.152504 5.443785 0.000000 5.208034 5.894816 6.357451 4.840359 5.783451 4.327310 4.666497 4.583906 2.960176 3.458691 2.184442 3.960222 1.094772 4.545622 3.429452 2.175967 4.819084 4.522076 5.014733 4.733309 4.980445 5.816245 5.421114 5.169166 3.265099 2.979123 5.052905 0.000000 6.654846 7.746486 7.349129 2.415070 3.961999 5.823069 2.679300 5.421242 4.833564 3.917801 3.436525 3.457634 2.195346 5.792764 2.166851 1.092970 5.422003 6.097357 5.319504 5.998244 5.619478 6.107374 6.055366 5.958864 5.243373 5.148197 4.337246 2.536043 0.000000 2.966177 4.436262 2.716991 6.164591 5.461591 3.888506 5.284817 3.612741 4.350839 3.491252 3.946820 3.776089 4.598948 2.178948 4.420264 4.809435 1.094592 3.458250 2.190807 3.930187 3.466217 4.739942 3.119338 4.670323 5.428235 4.449203 4.013300 5.302828 5.619376 0.000000 2.935677 2.564942 4.371637 8.517690 8.675413 4.030750 7.969608 5.177111 3.734244 5.264364 4.483430 6.332777 4.982211 2.173663 6.659251 6.090233 3.455658 1.095260 3.929730 2.198584 3.469336 4.751371 5.381671 6.085174 4.510326 2.780291 7.111736 4.828883 6.734482 4.346770 0.000000 5.019741 6.189277 5.125429 5.865699 5.853006 5.937534 5.450755 5.769664 5.872758 5.117922 5.176756 5.026606 5.152410 3.406234 4.966079 5.040469 2.168429 3.931445 1.096088 3.439020 2.181525 2.752338 5.498709 6.838322 6.950708 5.701543 5.394578 5.601498 5.412632 2.517617 5.025586 0.000000 5.008911 5.029592 6.171995 8.296713 8.923236 6.036099 8.075421 6.861857 5.433304 6.459137 5.595384 7.147888 5.492323 3.407267 7.029188 6.268161 3.931969 2.171038 3.439357 1.095892 2.179620 2.760778 7.037803 7.876241 6.261547 4.522878 7.972697 5.148598 6.554760 5.025887 2.528442 4.346312 0.000000 6.707646 7.130635 7.559658 7.735903 8.651816 7.633188 7.796129 8.083580 6.981552 7.339067 6.632341 7.594026 6.150041 4.842705 7.139247 6.425299 4.640859 4.086526 3.461372 2.679872 2.181003 1.103027 8.180949 9.142330 7.872286 6.281915 8.339228 5.880634 6.395566 5.611308 4.799926 3.804568 2.439726 0.000000 6.710355 7.513139 7.284151 6.426753 7.270032 7.497431 6.514056 7.609823 6.949369 6.707167 6.262695 6.654912 5.720057 4.839337 6.109985 5.628839 4.150616 4.579208 2.780376 3.378034 2.179442 1.104549 7.621285 8.664252 7.907049 6.500806 7.274368 5.713259 5.554831 4.893615 5.530347 2.634396 3.673258 1.787335 0.000000 6.669429 7.262746 7.162354 8.001555 8.548151 7.871427 7.918681 8.151801 7.535938 7.537726 7.141340 7.675398 6.874180 4.813824 7.393583 7.001971 4.268111 4.418936 2.970447 3.178635 2.171867 1.106855 8.008812 9.252703 8.547816 6.953776 8.226794 6.866046 7.097420 5.068635 5.293755 2.995569 3.354823 1.781981 1.778295 0.000000 C15H14N2O4S 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 0 304.2364999999998 AuxInfo=1/0/N:22,19,20,13,16,17,18,12,9,8,21,11,10,15,14,6,7,4,5,2,3,1/E:(2,3)(6,7)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:36SO1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s6;s6;s8;s9s10;s10;s11;s1;s7s12;s13s15;s14;s14;s17;s18;s19s20;s21;s8;s8;s9;s9;s12;s13;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3371503 0.2005924 0.1516473 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= 13530 NPrTT= 69138 LenC2= 11910 LenP2D= 37701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.07D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 247 247 247 247 248 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1386.08855404089 -1386.13019693445 -0.041642893561 -1371.80601473254 14.324182201908 -1386.10768342552 -14.301668692978 -1386.16684264999 -0.059159224464 -1386.79549372744 -0.628651077456 -1386.87095285245 -0.075459125011 -1386.86653648105 0.004416371405 -1386.87987124342 -0.013334762372 -1386.88085704802 -0.000985804602 -1386.88101165929 -0.000154611272 -1386.88133097035 -0.000319311053 -1386.88171813422 -0.000387163870 -1386.88188828798 -0.000170153765 -1386.88190723186 -0.000018943884 -1386.88191920145 -0.000011969590 -1386.88191881027 0.000000391189 -1386.88192005060 -0.000001240336 -1386.88192020363 -0.000000153032 -1386.88192042107 -0.000000217434 -1386.88192044092 -0.000000019857 -1386.88192044190 -0.000000000973 -1386.88192044227 -0.000000000372 -1386.88192044230 -0.000000000032 -1386.88192044232 -0.000000000018 -1386.88192044230 0.000000000017 -1386.88192044 26 1.381215327419e+03 -7.116426388524e+03 2.415945984501e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795746. IVT= 218722 IEndB= 218722 NGot= 939524096 MDV= 398215519 LenX= 398215519 LenY= 398149542 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549587797. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 5.55D+02 9.38D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 4.39D+02 6.91D+00. 108 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 9.52D-01 1.48D-01. 108 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.10D-03 3.05D-03. 92 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 2.87D-07 5.31D-05. 19 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 2.65D-11 4.95D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 6.68D-15 9.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 546 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.039 21.631 230.947 -29.331 15.532 180.159 459.547 68.609 470.734 -107.793 75.701 485.793 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3820.800S Sat Mar 3 13:29:48 2018 -88.29875 -18.80951 -18.80944 -18.77734 -18.77482 -14.22041 -14.05472 -9.98897 -9.97127 -9.96754 -9.95756 -9.95741 -9.95428 -9.95297 -9.95215 -9.95194 -9.95020 -9.94808 -9.94761 -9.93999 -9.93934 -9.91695 -7.89045 -5.91066 -5.90823 -5.90745 -1.11876 -0.98028 -0.96335 -0.89161 -0.88289 -0.82568 -0.82002 -0.75455 -0.74351 -0.73125 -0.71398 -0.69105 -0.67502 -0.65270 -0.62309 -0.59482 -0.58717 -0.57172 -0.55008 -0.54042 -0.50672 -0.50281 -0.48058 -0.47772 -0.46854 -0.45879 -0.45327 -0.44279 -0.43720 -0.42813 -0.42292 -0.41622 -0.41324 -0.41165 -0.40419 -0.40014 -0.39628 -0.37904 -0.36685 -0.36551 -0.35871 -0.34929 -0.34660 -0.34004 -0.33443 -0.27903 -0.27562 -0.26852 -0.26637 -0.26533 -0.26260 -0.25893 -0.24988 -0.24965 -0.24767 -0.24426 -0.22862 -0.14791 -0.11399 -0.08939 -0.07939 -0.07350 -0.05996 -0.03408 -0.01079 0.00757 0.03931 0.05396 0.06120 0.06275 0.06816 0.07872 0.08564 0.08954 0.10077 0.11013 0.11341 0.12182 0.12684 0.13114 0.13574 0.14036 0.14400 0.14913 0.15133 0.15521 0.16179 0.16867 0.17271 0.17420 0.19042 0.19203 0.19804 0.20610 0.21975 0.23055 0.24004 0.24308 0.25244 0.25601 0.27234 0.27367 0.28315 0.28527 0.29325 0.29706 0.30570 0.30872 0.32191 0.32762 0.32959 0.33590 0.33993 0.34738 0.35157 0.35535 0.36294 0.36773 0.37244 0.37589 0.37963 0.38166 0.39479 0.39966 0.40503 0.41583 0.42068 0.42895 0.44061 0.45736 0.46614 0.46873 0.47688 0.49264 0.49871 0.50329 0.52814 0.53200 0.53357 0.54753 0.55961 0.56898 0.57790 0.58951 0.59150 0.59595 0.60888 0.62419 0.62844 0.64080 0.65102 0.65778 0.67591 0.67715 0.68038 0.68675 0.70412 0.71260 0.72776 0.74376 0.75429 0.77211 0.77909 0.80734 0.81476 0.84578 0.85002 0.86378 0.87803 0.88779 0.89477 0.91058 0.92634 0.93677 0.95536 0.96402 0.96938 0.98151 1.00074 1.00845 1.02231 1.04130 1.05274 1.06225 1.07850 1.10183 1.13328 1.14771 1.17384 1.18492 1.20053 1.24089 1.26068 1.28270 1.33528 1.34558 1.36458 1.40226 1.43470 1.45202 1.46261 1.53815 1.57641 1.74423 5.07486 5.11254 5.15235 7.39884 22.24884 22.27378 22.49521 22.51053 22.54054 22.55059 22.58361 22.58923 22.60406 22.62683 22.64282 22.67326 22.68633 22.74999 22.75686 31.33565 31.46595 41.42426 41.43898 41.44199 41.54804 191.64164 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 S O O O O N N 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 0.957199 -0.516997 -0.530469 -0.206575 -0.203603 -0.194274 0.017743 -0.564625 -0.576258 0.321367 0.280825 -0.546579 -0.368716 -0.092209 0.414440 -0.374289 -0.228448 -0.248977 -0.344455 -0.393388 0.448218 -0.797312 0.301257 0.273796 0.279604 0.269671 0.302735 0.253668 0.288883 0.276887 0.294962 0.248143 0.247000 0.229174 0.235642 0.245958 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 S O O O O N N C C C C C C C C C C C C C C C 0.957199 -0.516997 -0.530469 -0.206575 -0.203603 -0.194274 0.017743 0.010428 -0.026982 0.321367 0.280825 -0.243844 -0.115048 -0.092209 0.414440 -0.085406 0.048440 0.045985 -0.096311 -0.146387 0.448218 -0.086538 0.00000 2.15533502e-02 1.60854325e+00 1.59063410e+00 2.31038623e+02 2.16310742e+01 2.30947391e+02 -2.93311798e+01 1.55317924e+01 1.80158811e+02 -7.2891 -0.0011 -0.0008 0.0014 2.5137 4.2766 11.5478 27.7798 40.8479 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.8695 27.6106 40.7483 44.3070 52.7287 57.8555 87.1035 119.6798 136.7645 153.0709 180.1236 211.6364 224.1183 247.1621 265.4717 279.1354 292.4846 328.1013 340.4817 356.4866 372.7991 402.4957 408.1053 416.7602 422.9344 451.9250 504.2035 506.6375 518.7909 561.0632 579.6918 621.2111 641.1376 675.0681 703.9774 707.2236 716.6006 758.8359 775.3354 796.3085 810.1250 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