Gaussian 09 GINC-KIMIK2072 CBGUSER 000079399 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 338.2312999999998 0 1 AuxInfo=1/0/N:17,23,21,24,20,16,15,12,19,22,13,14,11,18,9,8,10,5,6,7,2,3,4,1/E:(19,20)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,22.1,23.1/rA:37SOO1O1O1O1O1NNNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;;;;;s6s7;s8;s11;s1;s9s12;s11s13;s13s14;s12;s5s8;s18;s19;s19;s10s20;s21;s22s23;s15;s16;s8;s17;s17;s17;s9;s9;s20;s21;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26390.inp" -scrdir="/scratch/" chk=000079399.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000079399 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 32 16 16 16 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 5 6 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 15 16 17 17 17 18 19 19 20 20 21 21 22 23 23 24 2 3 4 13 37 18 10 10 11 18 27 14 31 32 22 12 15 14 17 15 16 16 25 26 28 29 30 19 20 21 22 33 23 34 24 24 35 36 1.6348 1.4556 1.4546 1.7462 0.9861 1.2417 1.2547 1.2546 1.4165 1.4019 1.015 1.4121 1.0122 1.0093 1.4201 1.385 1.3857 1.3949 1.4973 1.3948 1.3949 1.3949 1.0845 1.0873 1.0945 1.095 1.0937 1.4543 1.3949 1.395 1.3948 1.0877 1.3948 1.0863 1.3948 1.3949 1.0862 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 11 11 18 14 14 31 6 6 7 8 8 12 11 11 14 1 1 15 9 9 12 11 11 13 13 13 14 12 12 12 28 28 29 5 5 8 18 18 20 19 19 22 19 19 23 10 10 20 21 21 24 22 22 23 1 1 1 1 1 1 2 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 3 4 13 4 13 13 37 18 27 27 31 32 32 7 22 22 12 15 15 14 17 17 15 16 16 12 16 16 13 25 25 14 26 26 28 29 30 29 30 30 8 19 19 20 21 21 22 33 33 23 34 34 20 24 24 24 35 35 23 36 36 106.9535 108.0899 105.2238 120.6585 107.9869 106.9423 115.3871 128.503 114.471 116.1043 118.9453 121.6941 118.3705 122.043 118.9731 118.9839 120.2542 118.3652 121.3806 119.3216 120.7064 119.9719 120.006 119.9938 120.0002 120.8853 119.1242 119.9906 119.3018 121.4507 119.1845 120.0051 120.493 119.5003 110.1825 112.1895 112.8709 109.008 108.848 103.4795 125.0389 119.0671 115.8832 120.03 119.974 119.996 120.0028 119.1649 120.8311 120.0012 122.4539 117.5137 120.0437 119.9579 119.9984 119.9957 120.007 119.9957 120.0059 122.0432 117.9509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 13 2 2 3 3 4 4 18 18 27 27 11 11 27 27 31 31 32 32 6 6 7 7 8 8 15 15 8 8 12 12 11 11 17 17 11 11 11 14 14 14 1 1 16 16 1 1 15 15 9 9 12 12 5 5 8 8 18 18 21 21 18 18 20 20 19 19 33 33 19 19 34 34 10 10 20 20 21 21 35 35 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 2 2 2 13 13 13 13 13 13 11 11 11 11 18 18 18 18 14 14 14 14 22 22 22 22 12 12 12 12 15 15 15 15 14 14 14 14 17 17 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 37 37 37 15 16 15 16 15 16 12 15 12 15 5 19 5 19 12 16 12 16 20 24 20 24 14 17 14 17 13 25 13 25 9 16 9 16 28 29 30 28 29 30 11 25 11 25 14 26 14 26 13 26 13 26 20 21 20 21 22 33 22 33 23 34 23 34 10 24 10 24 24 35 24 35 23 36 23 36 22 36 22 36 -52.8574 175.8132 61.8214 89.9364 -89.9963 -156.1045 23.9628 -24.8543 155.2131 -149.949 29.9978 18.5155 -161.5377 0.0052 -178.7813 -168.3007 12.9129 -179.6486 0.3532 -11.2204 168.7814 179.918 -0.0057 -0.0975 179.9787 179.9455 0.0269 0.0004 -179.9182 -179.9449 2.9668 0.0012 -177.0871 -179.9959 0.0023 -0.0767 179.9214 -87.7345 33.9129 150.3536 92.3474 -146.0051 -29.5644 -179.9381 -2.7832 -0.0055 177.1494 179.9408 0.397 0.0082 -179.5357 179.9916 -0.4599 -0.0066 179.5418 28.14 -151.8265 -152.9967 27.0367 -179.9733 0.4188 -0.0068 -179.6146 179.9666 2.048 0.0 -177.9186 -179.917 0.0067 -0.3158 179.6079 0.0067 -179.5327 178.0265 -1.5129 179.9238 -0.1762 0.0 179.9 -0.0067 -179.9107 179.5327 -0.3713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 222 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 37 37 37 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= 15225 NPrTT= 78357 LenC2= 12061 LenP2D= 37604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.16D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00132 0.00340 0.00444 0.00801 0.01203 0.01422 0.01515 0.01564 0.01663 0.01694 0.01787 0.01924 0.01950 0.02060 0.02111 0.02144 0.02154 0.02156 0.02157 0.02157 0.02159 0.02161 0.02195 0.02213 0.02245 0.02275 0.02326 0.04683 0.06981 0.07251 0.09871 0.09983 0.10483 0.12976 0.14120 0.15243 0.15733 0.15896 0.15949 0.15988 0.16000 0.16002 0.16008 0.16019 0.16024 0.16242 0.16371 0.17060 0.19331 0.19841 0.22016 0.22922 0.23351 0.23413 0.23719 0.23890 0.24739 0.24859 0.24942 0.24986 0.25008 0.25267 0.25385 0.25846 0.26118 0.27640 0.32996 0.33200 0.34308 0.34343 0.34583 0.35071 0.35140 0.35184 0.35258 0.35369 0.35574 0.37128 0.40751 0.41407 0.42363 0.42589 0.42640 0.43698 0.44167 0.44974 0.45561 0.45622 0.46117 0.46239 0.46437 0.46492 0.46502 0.46834 0.47094 0.48668 0.50024 0.52077 0.57684 0.61080 0.77466 0.81114 0.82432 0.85650 RFO step: Lambda=-7.88874174D-09. 1 2 3 0.00118827 0.00000210 0.00000000 0.00000202 0.00000006 0.00000006 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 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 3.51496 3.05872 3.05506 3.54031 1.89275 2.39189 2.43934 2.43391 2.69060 2.64148 1.92777 2.63389 1.92003 1.91650 2.81720 2.70275 2.68613 2.70637 2.87326 2.63944 2.63464 2.68879 2.06189 2.06890 2.09514 2.08748 2.09040 2.85789 2.67395 2.68392 2.65707 2.06662 2.67081 2.07252 2.66887 2.66270 2.06805 2.06534 1.89677 1.88159 1.67669 2.09956 1.90631 1.95428 1.86721 2.24354 2.01795 2.02124 2.09289 2.12979 2.05777 2.17069 2.05313 2.05937 2.05727 2.10477 2.12099 2.07716 2.13599 2.07001 2.06067 2.02833 2.19418 2.11309 2.07383 2.09627 2.02655 2.11085 2.14552 2.05024 2.10717 2.12568 1.96265 1.97841 1.93187 1.88036 1.87672 1.82608 2.16975 2.11168 2.00169 2.04053 2.15809 2.08365 2.07452 2.09674 2.11188 2.10555 2.10582 2.07065 2.07472 2.06964 2.13882 2.10068 2.09257 2.08986 2.06285 2.08725 2.13303 1.39261 -0.90953 -2.92409 1.43133 -1.71130 -2.89330 0.24726 -0.52333 2.61723 -3.05144 0.10836 0.05622 -3.06716 0.07714 -3.07670 -3.03047 0.09888 3.10473 -0.03661 -0.11789 3.02395 -3.12282 0.01556 0.02033 -3.12447 -3.07560 0.07339 0.04760 -3.08660 3.09996 -0.06531 -0.02275 3.09517 3.10427 -0.03758 -0.04443 3.09691 -1.70006 0.43817 2.48367 1.44890 -2.69606 -0.65056 3.12718 0.00978 -0.01327 -3.13067 -3.11800 0.00906 0.02247 -3.13366 -3.13766 0.01862 0.00418 -3.12272 0.43462 -2.66070 -2.69518 0.49269 -3.12413 0.00681 -0.02674 3.10419 3.11288 0.02380 0.01864 -3.07043 -3.12925 0.01569 0.02310 -3.11514 0.00146 -3.12721 3.09157 -0.03709 -3.13407 -0.00371 0.00418 3.13455 -0.01275 3.14039 3.11594 -0.01411 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00004 -0.00008 0.00008 0.00000 0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00005 -0.00004 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00002 -0.00001 0.00005 -0.00013 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00011 0.00007 0.00003 0.00001 -0.00032 0.00031 -0.00002 0.00000 0.00002 0.00010 -0.00006 -0.00004 -0.00005 0.00003 0.00002 0.00002 0.00001 -0.00003 0.00020 -0.00033 0.00005 0.00020 0.00002 -0.00013 -0.00002 0.00003 -0.00001 0.00004 -0.00004 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00004 0.00017 0.00019 0.00015 0.00029 0.00042 0.00029 0.00041 0.00034 0.00047 -0.00011 -0.00009 0.00011 0.00013 0.00011 0.00017 -0.00011 -0.00005 -0.00035 -0.00025 -0.00122 -0.00112 0.00015 0.00015 0.00016 0.00016 0.00032 0.00020 0.00030 0.00019 -0.00007 -0.00007 -0.00005 -0.00005 -0.00025 -0.00035 -0.00014 -0.00024 0.00382 0.00398 0.00363 0.00370 0.00387 0.00352 -0.00003 -0.00003 -0.00017 -0.00017 -0.00002 0.00000 0.00012 0.00014 0.00005 0.00003 0.00015 0.00013 0.00024 0.00029 0.00018 0.00022 0.00006 0.00005 0.00001 0.00000 -0.00005 -0.00007 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 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-0.00007 -0.00004 -0.00007 -0.00004 -0.00032 -0.00035 -0.00022 -0.00024 0.00400 0.00417 0.00378 0.00389 0.00407 0.00367 0.00000 -0.00003 -0.00015 -0.00019 -0.00004 0.00000 0.00012 0.00015 0.00012 0.00009 0.00014 0.00011 0.00049 0.00058 0.00043 0.00052 0.00008 0.00008 -0.00001 -0.00001 -0.00009 -0.00010 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00001 3.51504 3.05874 3.05498 3.54036 1.89276 2.39190 2.43933 2.43391 2.69059 2.64150 1.92779 2.63390 1.92003 1.91650 2.81718 2.70277 2.68612 2.70634 2.87329 2.63945 2.63463 2.68883 2.06189 2.06890 2.09514 2.08755 2.09034 2.85784 2.67394 2.68393 2.65709 2.06662 2.67080 2.07252 2.66886 2.66271 2.06806 2.06534 1.89676 1.88152 1.67671 2.09955 1.90630 1.95435 1.86705 2.24354 2.01796 2.02124 2.09285 2.12979 2.05775 2.17069 2.05313 2.05937 2.05716 2.10485 2.12103 2.07716 2.13565 2.07035 2.06066 2.02833 2.19420 2.11320 2.07376 2.09623 2.02651 2.11088 2.14554 2.05026 2.10717 2.12566 1.96287 1.97805 1.93193 1.88056 1.87674 1.82592 2.16974 2.11171 2.00168 2.04059 2.15802 2.08366 2.07452 2.09677 2.11185 2.10554 2.10579 2.07069 2.07472 2.06965 2.13881 2.10068 2.09258 2.08985 2.06286 2.08728 2.13299 1.39265 -0.90944 -2.92406 1.43156 -1.71093 -2.89308 0.24762 -0.52306 2.61764 -3.05151 0.10829 0.05631 -3.06707 0.07722 -3.07656 -3.03055 0.09885 3.10439 -0.03692 -0.11918 3.02268 -3.12256 0.01582 0.02061 -3.12419 -3.07529 0.07359 0.04792 -3.08640 3.09989 -0.06535 -0.02282 3.09514 3.10395 -0.03793 -0.04465 3.09666 -1.69606 0.44234 2.48745 1.45279 -2.69200 -0.64689 3.12719 0.00975 -0.01342 -3.13086 -3.11804 0.00905 0.02258 -3.13351 -3.13755 0.01871 0.00432 -3.12261 0.43510 -2.66013 -2.69474 0.49321 -3.12404 0.00688 -0.02675 3.10418 3.11278 0.02371 0.01864 -3.07044 -3.12923 0.01571 0.02312 -3.11513 0.00146 -3.12720 3.09158 -0.03708 -3.13408 -0.00374 0.00417 3.13451 -0.01274 3.14041 3.11593 -0.01410 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.009321 0.001188 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.025879e-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 2 5 6 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 15 16 17 17 17 18 19 19 20 20 21 21 22 23 23 24 2 3 4 13 37 18 10 10 11 18 27 14 31 32 22 12 15 14 17 15 16 16 25 26 28 29 30 19 20 21 22 33 23 34 24 24 35 36 1.86 1.6186 1.6167 1.8735 1.0016 1.2657 1.2908 1.288 1.4238 1.3978 1.0201 1.3938 1.016 1.0142 1.4908 1.4302 1.4214 1.4321 1.5205 1.3967 1.3942 1.4228 1.0911 1.0948 1.1087 1.1046 1.1062 1.5123 1.415 1.4203 1.4061 1.0936 1.4133 1.0967 1.4123 1.409 1.0944 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 11 11 18 14 14 31 6 6 7 8 8 12 11 11 14 1 1 15 9 9 12 11 11 13 13 13 14 12 12 12 28 28 29 5 5 8 18 18 20 19 19 22 19 19 23 10 10 20 21 21 24 22 22 23 1 1 1 1 1 1 2 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 3 4 13 4 13 13 37 18 27 27 31 32 32 7 22 22 12 15 15 14 17 17 15 16 16 12 16 16 13 25 25 14 26 26 28 29 30 29 30 30 8 19 19 20 21 21 22 33 33 23 34 34 20 24 24 24 35 35 23 36 36 108.6768 107.807 96.0673 120.2957 109.2236 111.9721 106.9834 128.5456 115.62 115.8085 119.9137 122.0283 117.9017 124.3711 117.6356 117.9932 117.8729 120.5947 121.524 119.0126 122.3833 118.6027 118.0675 116.215 125.7174 121.071 118.8217 120.1073 116.1129 120.943 122.9293 117.4698 120.7321 121.7926 112.4513 113.3545 110.6881 107.7365 107.5279 104.627 124.3176 120.9905 114.6882 116.9138 123.6495 119.3844 118.861 120.1343 121.0019 120.6391 120.6547 118.6395 118.8725 118.5817 122.5455 120.3599 119.8956 119.7404 118.1926 119.5907 122.2134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 13 2 2 3 3 4 4 18 18 27 27 11 11 27 27 31 31 32 32 6 6 7 7 8 8 15 15 8 8 12 12 11 11 17 17 11 11 11 14 14 14 1 1 16 16 1 1 15 15 9 9 12 12 5 5 8 8 18 18 21 21 18 18 20 20 19 19 33 33 19 19 34 34 10 10 20 20 21 21 35 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 2 2 2 13 13 13 13 13 13 11 11 11 11 18 18 18 18 14 14 14 14 22 22 22 22 12 12 12 12 15 15 15 15 14 14 14 14 17 17 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 37 37 37 15 16 15 16 15 16 12 15 12 15 5 19 5 19 12 16 12 16 20 24 20 24 14 17 14 17 13 25 13 25 9 16 9 16 28 29 30 28 29 30 11 25 11 25 14 26 14 26 13 26 13 26 20 21 20 21 22 33 22 33 23 34 23 34 10 24 10 24 24 35 24 35 23 36 23 36 22 36 22 79.7908 -52.1125 -167.5378 82.0092 -98.05 -165.7739 14.1669 -29.9845 149.9563 -174.8348 6.2088 3.2209 -175.7355 4.4196 -176.282 -173.633 5.6654 177.8878 -2.0978 -6.7548 173.2596 -178.9246 0.8915 1.165 -179.0189 -176.2187 4.2047 2.7274 -176.8492 177.6145 -3.7419 -1.3032 177.3404 177.8614 -2.1531 -2.5458 177.4396 -97.4061 25.1053 142.3041 83.0157 -154.473 -37.2742 179.1743 0.5604 -0.7602 -179.3742 -178.6485 0.5189 1.2872 -179.5454 -179.7749 1.0671 0.2393 -178.9187 24.9017 -152.447 -154.4223 28.229 -178.9993 0.3899 -1.5322 177.857 178.3546 1.3639 1.0679 -175.9228 -179.2926 0.8991 1.3237 -178.4846 0.0836 -179.1757 177.1341 -2.1253 -179.5691 -0.2127 0.2398 179.5962 -0.7306 179.9309 178.5299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 338.2312999999998 AuxInfo=1/0/N:17,23,21,24,20,16,15,12,19,22,13,14,11,18,9,8,10,5,6,7,2,3,4,1/E:(19,20)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,22.1,23.1/rA:37SOO1O1O1O1O1NNNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;;;;;s6s7;s8;s11;s1;s9s12;s11s13;s13s14;s12;s5s8;s18;s19;s19;s10s20;s21;s22s23;s15;s16;s8;s17;s17;s17;s9;s9;s20;s21;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.634846 0.000000 1.455577 2.485803 0.000000 1.454551 2.503039 2.528565 0.000000 5.034228 5.850866 6.216303 4.357156 0.000000 11.321970 11.938103 12.522113 10.552295 6.308126 0.000000 9.919374 10.724088 11.036151 9.019445 4.957200 2.195149 0.000000 5.129141 5.731560 6.215857 5.110814 2.346430 7.095394 6.298627 0.000000 5.142372 5.744429 5.143264 6.210248 6.562141 11.709409 10.810989 4.870966 0.000000 10.134984 10.813049 11.314243 9.348535 5.107849 1.254663 1.254648 6.059922 10.688749 0.000000 4.010253 4.694082 4.965827 4.294025 2.998001 8.452461 7.493478 1.416478 3.699012 7.373522 0.000000 4.535970 5.209028 5.174313 5.151695 4.283502 9.360717 8.498837 2.429295 2.441757 8.331674 1.384991 0.000000 1.746225 2.687250 2.595727 2.577859 4.216125 10.377543 9.134658 3.685099 3.699751 9.220639 2.399495 2.789746 0.000000 4.024171 4.707245 4.325197 4.961650 5.243874 10.684250 9.703991 3.700089 1.412130 9.619535 2.399204 1.394915 2.416110 0.000000 2.725974 3.492507 3.847634 2.927167 2.937228 9.009203 7.842654 2.406579 4.201880 7.867901 1.385706 2.416011 1.394820 2.789861 0.000000 2.725846 3.492949 2.947695 3.830085 5.216395 11.143914 9.988587 4.186785 2.420217 10.016770 2.770436 2.415976 1.394864 1.394947 2.415940 0.000000 6.033236 6.651752 6.628872 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164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74092 1.22756 0.97493 1.00637 1.16476 0.36347 1.80093 1.80118 1.79668 0.20701 0.20755 0.20883 0.76744 0.76885 0.70817 0.27236 0.41021 0.40995 1.13234 0.85942 0.93954 0.94470 1.22676 1.19254 1.04538 0.44132 0.45841 0.34260 1.13255 0.85904 0.95986 1.00715 1.02951 1.23877 1.13710 0.31948 0.46955 0.38987 1.13259 0.85897 0.96630 1.01579 1.09836 1.10154 1.19229 0.36535 0.35236 0.42731 1.13249 0.85918 0.97420 0.86136 1.31950 1.05933 1.00993 0.41809 0.22511 0.34086 1.13268 0.85888 0.98615 0.92162 0.95073 1.18397 1.18415 0.20421 0.38559 0.38610 1.13269 0.85886 0.98747 0.92189 1.36140 0.97658 0.97825 0.42659 0.26946 0.27115 1.15911 0.83110 0.81835 0.77028 0.97022 0.99948 1.16072 0.15758 0.17865 0.48236 1.15903 0.83141 0.80981 0.76573 0.98024 0.96024 1.21361 0.23970 0.20556 0.55242 1.15951 0.83050 0.89763 0.58446 0.99923 0.98707 0.98750 0.11749 0.20328 0.20623 1.17429 0.81390 0.76350 0.28518 0.81805 0.96619 0.83293 -0.09921 -0.21296 0.15245 1.17419 0.81391 0.74603 0.37004 0.91503 0.90477 0.83659 0.00404 -0.02197 0.20880 1.17422 0.81383 0.74455 0.58054 0.93654 0.87456 0.86288 0.07813 -0.04408 0.22433 1.17436 0.81393 0.76466 0.31483 0.92388 0.86686 0.79855 -0.21926 -0.07813 0.16116 1.17423 0.81396 0.74596 0.55649 0.91484 0.95257 0.79945 0.05975 0.13775 0.21245 1.17422 0.81403 0.74054 0.55672 0.94761 0.90054 0.82017 0.22904 0.04605 0.24659 1.17412 0.81429 0.72018 0.72785 0.92847 0.90123 0.93341 0.23475 0.17393 0.22680 1.17442 0.81394 0.79043 0.21066 0.91036 0.85093 0.77325 0.10901 0.07357 0.16481 1.17427 0.81380 0.75743 0.43391 0.92629 0.86147 0.86390 -0.09969 0.00485 -0.05381 1.17434 0.81389 0.75494 0.59384 0.91567 0.85428 0.86128 0.12025 0.19197 0.21083 1.17436 0.81394 0.75478 0.56250 0.94858 0.83296 0.84901 0.15627 0.17031 0.13906 1.17428 0.81392 0.76967 0.30519 0.88024 0.87398 0.87245 -0.13110 0.03240 0.02349 1.17437 0.81408 0.75591 0.52077 0.92085 0.85290 0.85473 -0.06381 0.18602 0.18452 1.17436 0.81401 0.75854 0.54964 0.97716 0.82577 0.82392 0.17071 0.14295 0.13659 0.50537 0.16980 0.51292 0.21227 0.50112 0.17579 0.51109 0.23560 0.51351 0.25457 0.51416 0.24970 0.49628 0.18572 0.49803 0.18770 0.50318 0.16548 0.52000 0.22946 0.51768 0.23453 0.50979 0.19465 0.47137 0.13393 2.3249 13.8856 -4.4009 14.7507 -168.1465 -148.2226 -145.9441 19.4746 6.0158 3.2960 -14.0421 5.8818 8.1603 19.4746 6.0158 3.2960 149.5427 154.4205 -3.3871 -49.2405 248.7230 -126.6174 -43.1653 26.3461 3.2073 15.1055 -14786.0772 -2509.7224 -664.0590 518.9072 136.4714 574.2864 15.9262 0.4046 -50.5459 -2724.1288 -2273.2783 -555.4899 167.6947 133.1923 19.1430 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.2312999999998 AuxInfo=1/0/N:17,23,21,24,20,16,15,12,19,22,13,14,11,18,9,8,10,5,6,7,2,3,4,1/E:(19,20)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,22.1,23.1/rA:37SOO1O1O1O1O1NNNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;;;;;s6s7;s8;s11;s1;s9s12;s11s13;s13s14;s12;s5s8;s18;s19;s19;s10s20;s21;s22s23;s15;s16;s8;s17;s17;s17;s9;s9;s20;s21;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.860036 0.000000 1.618604 2.829810 0.000000 1.616666 2.812922 2.805991 0.000000 5.077844 5.394300 6.595781 4.615334 0.000000 11.483768 11.655810 12.984911 10.838961 6.410226 0.000000 9.883970 10.213944 11.378752 9.031893 4.977455 2.280865 0.000000 5.285461 5.649062 6.532073 5.487715 2.356034 7.217856 6.346264 0.000000 5.205948 5.809632 5.205550 6.459415 6.732087 12.008957 11.152059 4.903395 0.000000 10.236180 10.463939 11.735650 9.561015 5.177227 1.290843 1.287969 6.150655 10.986616 0.000000 4.124767 4.635244 5.228713 4.615682 3.000558 8.582734 7.544992 1.423802 3.750836 7.471084 0.000000 4.657270 5.219581 5.389773 5.476855 4.404347 9.582558 8.716161 2.444754 2.460508 8.541937 1.430232 0.000000 1.873451 2.776002 2.850711 2.896526 4.220813 10.494764 9.132847 3.710646 3.679465 9.295624 2.391451 2.784365 0.000000 4.116384 4.766086 4.462237 5.251037 5.396391 10.947053 9.962778 3.753033 1.393794 9.870198 2.466470 1.432148 2.407982 0.000000 2.814795 3.426958 4.109992 3.224472 2.869154 9.101868 7.781981 2.471402 4.262433 7.908223 1.421439 2.488366 1.396733 2.868922 0.000000 2.785892 3.584364 3.054071 4.078341 5.330151 11.370265 10.155803 4.262634 2.424719 10.216533 2.839997 2.473840 1.394191 1.422849 2.483599 0.000000 6.175786 6.682886 6.843228 6.952311 5.207463 9.438073 8.887828 2.911812 2.883382 8.530869 2.585874 1.520465 4.303798 2.539248 3.892359 3.852094 0.000000 5.653726 5.938367 7.078298 5.485552 1.265734 6.128541 5.083200 1.397810 6.230138 4.988222 2.541934 3.785371 4.413197 5.000872 3.023696 5.266798 4.286584 0.000000 7.156946 7.335193 8.586272 6.943061 2.420840 4.810407 4.190234 2.450906 7.310099 3.790167 3.832654 4.861074 5.888094 6.201623 4.510545 6.648354 4.956851 1.512332 0.000000 7.909358 8.153663 9.388557 7.422378 2.855044 3.647461 2.775957 3.685806 8.563897 2.494753 4.989251 6.106174 6.848886 7.409818 5.455513 7.740537 6.248070 2.495326 1.414995 0.000000 8.011150 8.041194 9.373060 8.017493 3.682186 5.011038 5.018147 2.945754 7.377201 4.281553 4.328853 5.050799 6.568337 6.444957 5.271472 7.116979 4.787902 2.585475 1.420268 2.447760 0.000000 9.297868 9.470858 10.777883 8.818834 4.244579 2.382013 2.384072 4.848368 9.666593 1.490796 6.223253 7.229321 8.194961 8.589505 6.801304 9.026812 7.158450 3.791337 2.428970 1.406062 2.790761 0.000000 9.396343 9.385890 10.777163 9.332160 4.850920 4.175105 4.804081 4.340922 8.660978 3.781308 5.732057 6.391677 7.979404 7.798476 6.672258 8.519304 5.961838 3.872444 2.461833 2.834974 1.413329 2.420801 0.000000 9.990348 10.050837 11.433721 9.704755 5.093949 2.766960 3.651074 5.143400 9.739513 2.496321 6.565019 7.382009 8.718438 8.789461 7.350928 9.399307 7.066134 4.360118 2.849316 2.471476 2.448663 1.412303 1.409039 0.000000 2.964521 3.455930 4.473723 2.851457 2.148449 8.551656 7.081328 2.723493 5.353389 7.322078 2.192245 3.477910 2.190492 3.959876 1.091104 3.471937 4.774595 2.729870 4.221204 4.954105 5.192412 6.336498 6.537598 7.043028 0.000000 2.877951 3.684894 2.549338 4.338954 6.325853 12.444954 11.180677 5.357046 2.687406 11.279561 3.934294 3.477643 2.168507 2.205564 3.460290 1.094814 4.742328 6.337271 7.734681 8.808914 8.203037 10.107794 9.604595 10.491905 4.356536 0.000000 6.158398 6.494351 7.307796 6.459784 3.221080 7.130878 6.553550 1.020133 4.918548 6.179721 2.079419 2.557587 4.468768 3.980900 3.359695 4.776327 2.442987 2.058195 2.517690 3.844415 2.541607 4.792812 3.864410 4.833703 3.729098 5.858224 0.000000 6.707243 6.939122 7.380298 7.592228 5.717600 9.684950 9.328839 3.392042 3.177316 8.854633 3.189241 2.197408 4.856355 3.038393 4.468468 4.350707 1.108703 4.726102 5.243291 6.611488 4.815367 7.416769 5.910244 7.146762 5.332044 5.181666 2.809331 0.000000 6.699553 7.265913 7.508277 7.253657 4.861352 8.508388 8.043259 2.584399 3.924211 7.641377 2.773292 2.205379 4.853898 3.449852 4.168730 4.643112 1.104648 3.816328 4.249252 5.471732 4.047690 6.292183 5.139468 6.180748 4.877089 5.604162 1.875747 1.787644 0.000000 6.606255 7.287898 7.049697 7.443326 6.099413 10.242882 9.682108 3.880197 2.593776 9.350541 3.416945 2.173443 4.780689 2.706443 4.596877 4.085966 1.106190 5.232382 5.903552 7.130836 5.748909 8.019962 6.854253 7.927669 5.539887 4.816223 3.431062 1.786508 1.749586 0.000000 5.241384 5.863593 4.933601 6.606432 7.480913 12.954441 12.021213 5.800830 1.016036 11.906391 4.558815 3.377431 3.994344 2.094621 4.838828 2.612457 3.898075 7.085047 8.233583 9.465808 8.349882 10.606167 9.650028 10.718259 5.912861 2.437922 5.889805 4.153297 4.930174 3.536444 0.000000 6.141217 6.671341 6.213447 7.340667 7.102196 11.952143 11.270797 5.052252 1.014167 11.001625 4.112319 2.698570 4.513883 2.114356 4.886572 3.357645 2.547441 6.435863 7.348319 8.641876 7.240042 9.641741 8.439302 9.581661 5.965741 3.697483 4.858779 2.669506 3.588182 2.060375 1.739326 0.000000 7.549506 7.900593 9.041996 6.862455 2.554618 3.994105 2.457015 3.992066 8.787686 2.714388 5.120971 6.353411 6.696271 7.556703 5.333368 7.712358 6.699133 2.679027 2.179887 1.093606 3.441765 2.181054 3.928324 3.460532 4.675409 8.741314 4.372735 7.180704 5.982690 7.542673 9.632615 8.975697 0.000000 7.742126 7.689445 9.019569 7.968682 4.021328 6.078183 6.094582 2.700292 6.616820 5.376996 3.922045 4.423970 6.183883 5.787167 5.000978 6.568058 4.049543 2.835174 2.192795 3.446708 1.096728 3.886356 2.164757 3.430884 5.119014 7.630657 2.103478 3.898066 3.446052 5.047770 7.592380 6.417514 4.356503 0.000000 10.118017 10.025392 11.450195 10.178713 5.805636 4.835116 5.774974 5.014145 8.939888 4.663950 6.338839 6.819084 8.621978 8.206468 7.377607 9.037580 6.205250 4.758217 3.450821 3.929154 2.176455 3.417170 1.094367 2.170925 7.346158 10.104422 4.391427 5.985318 5.421647 7.059189 9.936403 8.612298 5.022359 2.484735 0.000000 11.077923 11.111384 12.526011 10.769334 6.154261 2.417141 3.968105 6.219027 10.739445 2.689243 7.641578 8.415142 9.809603 9.830606 8.443469 10.474890 8.012845 5.451838 3.941774 3.449117 3.452537 2.171060 2.195844 1.092929 8.127901 11.567838 5.858849 8.046092 7.101943 8.840737 11.728052 10.533390 4.345940 4.348737 2.534697 0.000000 2.356116 1.001599 3.143560 2.912457 5.938930 12.117845 10.587667 6.477539 6.765784 10.919152 5.534375 6.191411 3.660414 5.738354 4.257843 4.505902 7.663396 6.622169 7.996461 8.703648 8.772922 10.016177 10.085343 10.668659 4.107692 4.506498 7.362613 7.930077 8.213856 8.269113 6.764291 7.647153 8.365478 8.488273 10.759906 11.714912 0.000000 0.3930944 0.0881186 0.0749767 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= 255 256 256 256 256 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 15225 NPrTT= 78357 LenC2= 11921 LenP2D= 36960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.60D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 255 255 255 255 255 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1552.27780192642 -1552.44270500697 -0.164903080554 -1550.24414419482 2.198560812149 -1551.75072246954 -1.506578274719 -1547.48133317109 4.269389298450 -1553.01238134269 -5.531048171593 -1552.95926975687 0.053111585815 -1551.67120228936 1.288067467514 -1552.98744029338 -1.316238004024 -1553.12256534012 -0.135125046739 -1553.14401539877 -0.021450058653 -1553.14653113926 -0.002515740488 -1553.14694366109 -0.000412521832 -1553.14700279653 -0.000059135434 -1553.14701039763 -0.000007601103 -1553.14701364591 -0.000003248277 -1553.14689998449 0.000113661416 -1553.14690580542 -0.000005820932 -1553.14689739601 0.000008409419 -1553.14690684130 -0.000009445293 -1553.14690872030 -0.000001878998 -1553.14690881306 -0.000000092763 -1553.14690881588 -0.000000002821 -1553.14690881589 -0.000000000006 -1553.14690881596 -0.000000000076 -1553.14690881602 -0.000000000060 -1553.14690882 26 1.549594875025e+03 -7.916454850067e+03 2.678583446363e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247140 IEndB= 247140 NGot= 402653184 MDV= 402498035 LenX= 402498035 LenY= 402422518 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. 9.14676149e-01 5.46301815e+00 -1.73146137e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 8 8 8 8 8 8 7 7 7 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 -0.034179218 0.069726371 -0.017340979 0.011866715 -0.007425952 -0.087483973 0.145470955 0.007973164 0.089096184 -0.102543761 -0.122181680 0.015457922 0.016701110 -0.029894043 0.013318996 -0.045185643 0.017567976 -0.017191250 0.018102326 -0.032921677 0.032986794 -0.002558269 0.008329992 0.000997268 -0.004650232 -0.013410287 -0.004716465 -0.004217282 -0.004482695 0.004529691 -0.020333448 -0.017593571 -0.001787568 -0.009431249 0.022461127 0.006292259 -0.025495732 0.050801120 0.001946612 0.021683375 0.024495063 0.006489106 0.008934139 -0.027663220 -0.009053024 0.017312148 -0.010662580 -0.001826298 -0.003947554 0.002588236 0.003608139 0.015833817 0.005408420 -0.001930632 -0.007960908 0.016632704 -0.004618759 0.002435768 -0.011581321 0.011410555 -0.004506552 0.011391293 -0.011288920 0.025137971 0.013803770 -0.014449366 -0.001899657 0.003300127 -0.004072378 -0.014781377 0.011632551 -0.011135132 -0.004568740 -0.004262013 0.002516341 0.005989556 -0.002169615 0.002692095 -0.004312738 0.003336167 -0.001187895 -0.002264929 0.008031590 -0.005602883 -0.007167582 -0.000895593 0.000256571 0.004925828 0.004276533 0.002482694 0.003299139 0.000663557 0.001403244 -0.001194809 0.003774679 0.000438999 0.000114652 -0.003876656 0.002178430 0.006545862 0.000456003 -0.002289885 -0.002049577 0.003377225 -0.003854328 -0.006171019 -0.003178402 0.003143794 0.005066914 0.002171638 -0.001415959 0.145470955 0.027874124 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1553.24037941376 -1553.24039241988 -0.000013006119 -1553.24039112504 0.000001294847 -1553.24039249499 -0.000001369954 -1553.24039250545 -0.000000010461 -1553.24039252301 -0.000000017560 -1553.24039252677 -0.000000003758 -1553.24039252712 -0.000000000352 -1553.24039252714 -0.000000000015 -1553.24039252709 0.000000000045 -1553.24039253 10 1.546999892621e+03 -7.796553071148e+03 2.620841905990e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247140 IEndB= 247140 NGot= 402653184 MDV= 402498035 LenX= 402498035 LenY= 402422518 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.316502 -18.812860 -18.812403 -18.798374 -18.780820 -18.780199 -18.766625 -14.223126 -14.073185 -14.037645 -10.037975 -9.994461 -9.987316 -9.986237 -9.969626 -9.966589 -9.963265 -9.958742 -9.956932 -9.955448 -9.949340 -9.939624 -9.934438 -9.926669 -7.907008 -5.926605 -5.925718 -5.924089 -1.122499 -0.999731 -0.981921 -0.967489 -0.913982 -0.896750 -0.896388 -0.873869 -0.838483 -0.802301 -0.764406 -0.747725 -0.734230 -0.702292 -0.686738 -0.663011 -0.640565 -0.625166 -0.594845 -0.575826 -0.569990 -0.553742 -0.532510 -0.515965 -0.503569 -0.480927 -0.477957 -0.473228 -0.472411 -0.470165 -0.459239 -0.445211 -0.438593 -0.434984 -0.433490 -0.426635 -0.423946 -0.407290 -0.405235 -0.394711 -0.386878 -0.374372 -0.373194 -0.369701 -0.360883 -0.358371 -0.353946 -0.351368 -0.320953 -0.293522 -0.281862 -0.281481 -0.280861 -0.272328 -0.270448 -0.268092 -0.260386 -0.254010 -0.250057 -0.242484 -0.234526 -0.227992 -0.204249 -0.151417 -0.116652 -0.110362 -0.081640 -0.073439 -0.052062 -0.031545 -0.013400 -0.000760 0.010143 0.017552 0.037626 0.042816 0.052837 0.063101 0.068531 0.078324 0.084331 0.090372 0.098469 0.104337 0.117147 0.120278 0.126189 0.131062 0.140550 0.144151 0.155660 0.159166 0.178814 0.188147 0.193768 0.197015 0.200050 0.202633 0.215528 0.222486 0.226864 0.239325 0.246262 0.254828 0.267910 0.270161 0.278364 0.279138 0.285821 0.288172 0.299061 0.303955 0.309415 0.313463 0.314830 0.322924 0.328457 0.336479 0.338268 0.346831 0.347719 0.354270 0.357475 0.362334 0.373082 0.375148 0.383194 0.386756 0.388839 0.396224 0.402289 0.412187 0.416389 0.437685 0.445299 0.450656 0.463140 0.469000 0.475610 0.482054 0.488033 0.496078 0.508896 0.513635 0.528300 0.535625 0.542409 0.544277 0.551581 0.559003 0.577569 0.585243 0.596208 0.600356 0.609545 0.617731 0.619036 0.631186 0.640566 0.648844 0.660918 0.664341 0.666599 0.699196 0.701373 0.705222 0.722278 0.736122 0.736764 0.761911 0.774216 0.786253 0.796235 0.805446 0.812806 0.823695 0.824148 0.836220 0.849632 0.867017 0.880889 0.890162 0.891352 0.923621 0.930570 0.937567 0.943158 0.946954 0.973786 0.976849 1.013868 1.024714 1.031540 1.044301 1.070850 1.074020 1.093949 1.107371 1.123975 1.141378 1.156318 1.169045 1.213883 1.234143 1.268966 1.278164 1.310195 1.313323 1.347740 1.368040 1.395777 1.420322 1.427259 1.451078 1.535779 1.601390 1.707551 1.734614 5.014199 5.056912 5.094291 7.330689 22.236182 22.288496 22.477929 22.511023 22.530184 22.561642 22.574994 22.586001 22.615096 22.656856 22.670277 22.696362 22.733879 22.774572 31.329276 31.465737 31.484140 41.357620 41.416488 41.436614 41.454971 41.535675 41.543115 191.565359 121.098338 29.116636 29.116785 29.119350 29.118388 29.118307 29.116959 22.046782 22.044271 22.046813 15.956532 15.954192 15.956401 15.956662 15.952255 15.953405 15.954590 15.954237 15.955386 15.952949 15.954909 15.955980 15.953116 15.952727 18.407999 17.470591 17.476549 17.477184 2.501326 2.582616 2.442467 2.820531 2.775792 2.071208 2.869027 1.857391 1.576373 1.679224 1.797605 1.689522 1.655525 1.720706 1.881980 1.963446 1.885276 2.014430 1.580564 1.618370 1.726771 1.628604 1.692305 1.781942 1.677153 1.706115 1.780750 2.247161 1.675690 1.609430 1.533887 1.880427 1.885674 1.823653 1.601390 1.207177 1.132413 2.215300 1.275462 1.415988 2.080560 1.472132 1.145527 1.939006 1.249625 1.370131 1.843606 1.689230 1.455659 1.464195 1.988416 2.192626 1.575825 1.623032 2.257020 2.392043 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0.18980 0.50537 0.24196 0.51314 0.26729 0.50813 0.25623 0.49288 0.18008 0.49548 0.18163 0.49951 0.17279 0.51541 0.25097 0.51340 0.24235 0.50541 0.20046 0.47438 0.14419 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 S O O O O O O N N N 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 0.976906 -0.568477 -0.509046 -0.495637 -0.233579 -0.200600 -0.186832 -0.493616 -0.711807 0.023677 0.430892 0.017521 -0.021315 0.464588 -0.375992 -0.502604 -0.820380 0.143313 0.284449 -0.462017 -0.368098 0.377443 -0.199924 -0.355568 0.350234 0.285045 0.312499 0.252668 0.219568 0.235635 0.327040 0.322893 0.327699 0.233624 0.244244 0.294124 0.381429 0.00000 3.74424277e-01 4.86820713e+00 -1.00817451e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9517 12.3737 -2.5625 12.6721 -177.4316 -132.8405 -149.3179 4.7549 3.4906 8.7700 -24.2349 20.3561 3.8788 4.7549 3.4906 8.7700 16.1086 137.2226 10.7012 30.4456 233.9714 -75.0889 -63.3817 5.2476 -35.7093 50.8273 -15849.7889 -2699.3164 -505.9660 69.6297 -125.9454 233.1200 169.9585 -226.8194 22.6956 -2556.3156 -2376.5351 -543.5377 279.6796 -114.3380 -41.1764 0 -1553.2403925 5.21E-9 5.902E-6 -18.0180632,15.1342825,2.8837807,3.5351759,2.5951778,6.5202657 C01 [X(C14H13N3O6S1)] 0.3744243 4.8682071 -1.0081745 @ -0.000010698 -0.000004097 0.000006269 -0.000002319 0.000004409 -0.000005779 0.000004078 0.000001260 0.000005374 0.000007388 0.000001826 -0.000000627 0.000002913 -0.000008958 -0.000003541 0.000001176 -0.000002997 0.000000437 0.000001481 -0.000005621 0.000007389 0.000003981 -0.000003302 0.000001793 -0.000003686 0.000003164 0.000000341 0.000006055 0.000013164 -0.000008737 -0.000006060 0.000001236 -0.000003463 0.000002253 0.000000851 0.000016633 -0.000000173 0.000003917 0.000002691 -0.000002839 0.000001284 -0.000005854 0.000006130 -0.000000709 0.000003287 0.000002907 -0.000001079 -0.000003184 0.000001598 0.000005347 -0.000025836 -0.000014067 0.000010861 -0.000002393 0.000005128 -0.000014199 0.000010769 0.000009348 0.000006385 -0.000002114 -0.000002018 0.000005433 -0.000009812 -0.000014934 -0.000009502 0.000004711 0.000003233 -0.000001351 -0.000001225 0.000000531 -0.000003802 0.000002420 -0.000001114 0.000000368 0.000000748 0.000000139 0.000001659 0.000001475 -0.000002203 -0.000003439 -0.000003939 -0.000002354 -0.000000684 -0.000002535 0.000006069 0.000010986 0.000008977 -0.000001341 -0.000004906 0.000004391 -0.000000265 0.000000483 -0.000000413 -0.000001687 0.000001826 -0.000004810 -0.000002140 -0.000000842 0.000001807 0.000002104 -0.000003231 -0.000000070 -0.000001426 -0.000002144 -0.000002488 0.000000637 0.000000002 -0.000002737 0.000002176 -0.000003598 0.000010043 338.2312999999998 AuxInfo=1/0/N:17,23,21,24,20,16,15,12,19,22,13,14,11,18,9,8,10,5,6,7,2,3,4,1/E:(19,20)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,22.1,23.1/rA:37SOO1O1O1O1O1NNNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;;;;;s6s7;s8;s11;s1;s9s12;s11s13;s13s14;s12;s5s8;s18;s19;s19;s10s20;s21;s22s23;s15;s16;s8;s17;s17;s17;s9;s9;s20;s21;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000079399 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H13N3O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.2312999999998 0 1 AuxInfo=1/0/N:17,23,21,24,20,16,15,12,19,22,13,14,11,18,9,8,10,5,6,7,2,3,4,1/E:(19,20)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,22.1,23.1/rA:37SOO1O1O1O1O1NNNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;;;;;s6s7;s8;s11;s1;s9s12;s11s13;s13s14;s12;s5s8;s18;s19;s19;s10s20;s21;s22s23;s15;s16;s8;s17;s17;s17;s9;s9;s20;s21;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27817.inp" -scrdir="/scratch/" chk=000079399-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000079399 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 32 16 16 16 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000043 0.000013 0.057193 0.012841 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.327008e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2075.4708930636 274 640 274 91 91 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 37 37 37 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 0 338.2312999999998 AuxInfo=1/0/N:17,23,21,24,20,16,15,12,19,22,13,14,11,18,9,8,10,5,6,7,2,3,4,1/E:(19,20)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,22.1,23.1/rA:37SOO1O1O1O1O1NNNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;;;;;s6s7;s8;s11;s1;s9s12;s11s13;s13s14;s12;s5s8;s18;s19;s19;s10s20;s21;s22s23;s15;s16;s8;s17;s17;s17;s9;s9;s20;s21;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.860036 0.000000 1.618604 2.829809 0.000000 1.616667 2.812921 2.805992 0.000000 5.077844 5.394299 6.595780 4.615334 0.000000 11.483768 11.655810 12.984911 10.838961 6.410226 0.000000 9.883971 10.213944 11.378752 9.031893 4.977455 2.280865 0.000000 5.285461 5.649062 6.532072 5.487714 2.356034 7.217856 6.346264 0.000000 5.205948 5.809632 5.205550 6.459415 6.732086 12.008957 11.152059 4.903395 0.000000 10.236181 10.463939 11.735650 9.561016 5.177227 1.290843 1.287969 6.150655 10.986616 0.000000 4.124767 4.635244 5.228713 4.615682 3.000557 8.582734 7.544991 1.423802 3.750836 7.471084 0.000000 4.657270 5.219581 5.389773 5.476855 4.404346 9.582558 8.716161 2.444754 2.460508 8.541937 1.430232 0.000000 1.873451 2.776002 2.850711 2.896527 4.220812 10.494763 9.132846 3.710645 3.679465 9.295623 2.391451 2.784365 0.000000 4.116384 4.766086 4.462237 5.251038 5.396391 10.947053 9.962778 3.753033 1.393794 9.870198 2.466471 1.432148 2.407982 0.000000 2.814795 3.426958 4.109992 3.224473 2.869154 9.101867 7.781981 2.471401 4.262433 7.908223 1.421439 2.488366 1.396733 2.868923 0.000000 2.785892 3.584365 3.054071 4.078341 5.330151 11.370264 10.155803 4.262633 2.424719 10.216532 2.839997 2.473840 1.394191 1.422848 2.483599 0.000000 6.175786 6.682887 6.843228 6.952312 5.207463 9.438073 8.887828 2.911813 2.883382 8.530869 2.585875 1.520466 4.303798 2.539248 3.892360 3.852094 0.000000 5.653726 5.938367 7.078298 5.485552 1.265734 6.128541 5.083200 1.397811 6.230138 4.988222 2.541934 3.785371 4.413197 5.000873 3.023696 5.266798 4.286584 0.000000 7.156946 7.335193 8.586272 6.943061 2.420840 4.810407 4.190234 2.450906 7.310099 3.790166 3.832654 4.861074 5.888093 6.201624 4.510545 6.648353 4.956852 1.512332 0.000000 7.909358 8.153662 9.388557 7.422378 2.855044 3.647461 2.775957 3.685806 8.563897 2.494753 4.989251 6.106174 6.848885 7.409819 5.455513 7.740537 6.248071 2.495325 1.414994 0.000000 8.011150 8.041194 9.373060 8.017493 3.682186 5.011037 5.018146 2.945755 7.377201 4.281553 4.328853 5.050799 6.568337 6.444958 5.271472 7.116979 4.787902 2.585474 1.420268 2.447760 0.000000 9.297868 9.470858 10.777883 8.818835 4.244580 2.382012 2.384072 4.848369 9.666593 1.490796 6.223253 7.229321 8.194961 8.589506 6.801304 9.026812 7.158451 3.791338 2.428970 1.406063 2.790760 0.000000 9.396343 9.385890 10.777162 9.332160 4.850920 4.175105 4.804081 4.340922 8.660978 3.781308 5.732057 6.391677 7.979403 7.798476 6.672258 8.519304 5.961837 3.872444 2.461833 2.834974 1.413329 2.420802 0.000000 9.990349 10.050837 11.433721 9.704755 5.093949 2.766960 3.651074 5.143401 9.739513 2.496321 6.565019 7.382009 8.718438 8.789462 7.350928 9.399306 7.066134 4.360118 2.849316 2.471477 2.448663 1.412303 1.409039 0.000000 2.964520 3.455930 4.473722 2.851457 2.148449 8.551656 7.081328 2.723493 5.353389 7.322078 2.192245 3.477910 2.190491 3.959877 1.091103 3.471936 4.774596 2.729870 4.221205 4.954105 5.192412 6.336499 6.537599 7.043028 0.000000 2.877950 3.684894 2.549337 4.338954 6.325852 12.444954 11.180677 5.357045 2.687407 11.279561 3.934295 3.477644 2.168507 2.205564 3.460290 1.094815 4.742329 6.337271 7.734681 8.808914 8.203037 10.107794 9.604595 10.491905 4.356536 0.000000 6.158398 6.494351 7.307795 6.459784 3.221079 7.130878 6.553550 1.020133 4.918547 6.179721 2.079418 2.557587 4.468767 3.980900 3.359695 4.776327 2.442987 2.058195 2.517691 3.844415 2.541607 4.792812 3.864410 4.833703 3.729098 5.858224 0.000000 6.707243 6.939122 7.380297 7.592229 5.717600 9.684951 9.328840 3.392043 3.177316 8.854634 3.189242 2.197409 4.856355 3.038394 4.468469 4.350707 1.108702 4.726102 5.243291 6.611489 4.815367 7.416770 5.910244 7.146762 5.332044 5.181667 2.809332 0.000000 6.699553 7.265913 7.508277 7.253658 4.861352 8.508388 8.043258 2.584400 3.924211 7.641377 2.773292 2.205379 4.853898 3.449852 4.168731 4.643111 1.104649 3.816328 4.249252 5.471733 4.047690 6.292183 5.139467 6.180748 4.877089 5.604162 1.875747 1.787645 0.000000 6.606254 7.287898 7.049697 7.443327 6.099413 10.242882 9.682107 3.880197 2.593777 9.350541 3.416945 2.173443 4.780688 2.706444 4.596878 4.085966 1.106190 5.232381 5.903552 7.130836 5.748909 8.019962 6.854252 7.927669 5.539887 4.816224 3.431061 1.786508 1.749585 0.000000 5.241384 5.863593 4.933601 6.606432 7.480913 12.954441 12.021213 5.800830 1.016036 11.906391 4.558815 3.377432 3.994344 2.094621 4.838829 2.612458 3.898075 7.085048 8.233583 9.465809 8.349882 10.606168 9.650028 10.718259 5.912861 2.437923 5.889805 4.153297 4.930175 3.536444 0.000000 6.141217 6.671341 6.213447 7.340667 7.102197 11.952143 11.270797 5.052252 1.014167 11.001625 4.112320 2.698571 4.513884 2.114356 4.886572 3.357645 2.547441 6.435863 7.348319 8.641877 7.240042 9.641741 8.439302 9.581661 5.965742 3.697483 4.858779 2.669506 3.588183 2.060375 1.739326 0.000000 7.549507 7.900593 9.041996 6.862456 2.554619 3.994104 2.457015 3.992066 8.787687 2.714387 5.120972 6.353411 6.696271 7.556704 5.333369 7.712358 6.699134 2.679027 2.179887 1.093606 3.441765 2.181054 3.928324 3.460532 4.675410 8.741315 4.372735 7.180705 5.982691 7.542673 9.632615 8.975698 0.000000 7.742125 7.689445 9.019568 7.968682 4.021328 6.078182 6.094581 2.700292 6.616820 5.376995 3.922045 4.423970 6.183883 5.787168 5.000978 6.568057 4.049543 2.835174 2.192795 3.446708 1.096728 3.886356 2.164756 3.430884 5.119014 7.630658 2.103479 3.898067 3.446052 5.047770 7.592380 6.417514 4.356503 0.000000 10.118017 10.025393 11.450195 10.178713 5.805636 4.835116 5.774974 5.014146 8.939888 4.663950 6.338839 6.819084 8.621978 8.206469 7.377607 9.037580 6.205249 4.758217 3.450821 3.929154 2.176455 3.417170 1.094367 2.170925 7.346159 10.104422 4.391427 5.985318 5.421647 7.059188 9.936403 8.612298 5.022359 2.484735 0.000000 11.077924 11.111384 12.526011 10.769335 6.154262 2.417141 3.968105 6.219028 10.739445 2.689243 7.641578 8.415143 9.809603 9.830606 8.443470 10.474890 8.012846 5.451839 3.941775 3.449117 3.452537 2.171060 2.195844 1.092929 8.127902 11.567838 5.858849 8.046092 7.101943 8.840737 11.728052 10.533390 4.345940 4.348737 2.534697 0.000000 2.356117 1.001599 3.143560 2.912457 5.938930 12.117845 10.587667 6.477539 6.765785 10.919153 5.534375 6.191412 3.660415 5.738355 4.257843 4.505903 7.663397 6.622169 7.996462 8.703648 8.772923 10.016178 10.085344 10.668659 4.107692 4.506498 7.362613 7.930078 8.213856 8.269113 6.764292 7.647154 8.365479 8.488273 10.759906 11.714913 0.000000 C14H13N3O6S 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 0 338.2312999999998 AuxInfo=1/0/N:17,23,21,24,20,16,15,12,19,22,13,14,11,18,9,8,10,5,6,7,2,3,4,1/E:(19,20)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,22.1,23.1/rA:37SOO1O1O1O1O1NNNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;;;;;s6s7;s8;s11;s1;s9s12;s11s13;s13s14;s12;s5s8;s18;s19;s19;s10s20;s21;s22s23;s15;s16;s8;s17;s17;s17;s9;s9;s20;s21;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3930944 0.0881186 0.0749767 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= 15225 NPrTT= 78357 LenC2= 11921 LenP2D= 36960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.60D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 255 255 255 255 255 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1552.31382236807 -1552.47596404844 -0.162141680365 -1546.12732634469 6.348637703749 -1551.22457387400 -5.097247529310 -1546.86260073981 4.361973134188 -1552.99835367173 -6.135752931922 -1552.53783203025 0.460521641487 -1551.72586244358 0.811969586670 -1553.08804861140 -1.362186167823 -1553.10955272354 -0.021504112143 -1553.20081940901 -0.091266685465 -1553.22709045919 -0.026271050181 -1553.23879648514 -0.011706025952 -1553.24012601098 -0.001329525838 -1553.24031782466 -0.000191813680 -1553.24035552497 -0.000037700309 -1553.24036224041 -0.000006715443 -1553.24036637768 -0.000004137274 -1553.24037828793 -0.000011910243 -1553.24031555574 0.000062732189 -1553.24038892153 -0.000073365794 -1553.24038705882 0.000001862715 -1553.24038908920 -0.000002030383 -1553.24039080359 -0.000001714388 -1553.24039098948 -0.000000185892 -1553.24039100384 -0.000000014363 -1553.24039100529 -0.000000001444 -1553.24039100579 -0.000000000499 -1553.24039100581 -0.000000000021 -1553.24039100585 -0.000000000038 -1553.24039101 30 1.546999916638e+03 -7.796553168341e+03 2.620841967634e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247588 IEndB= 247588 NGot= 402653184 MDV= 402497587 LenX= 402497587 LenY= 402422070 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652536 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= 670000000 NMat= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 9.15D+02 1.26D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 9.06D+02 7.93D+00. 111 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 1.51D+00 1.89D-01. 111 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.88D-03 4.68D-03. 99 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 4.15D-07 7.40D-05. 27 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 3.94D-11 5.66D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 1.06D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 573 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.781 -11.095 251.400 6.133 14.242 122.467 674.603 -38.401 573.290 35.202 74.778 255.666 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4731.200S 2017-06-12T10:25:44.000+02:00 -88.31650 -18.81286 -18.81240 -18.79837 -18.78082 -18.78020 -18.76663 -14.22313 -14.07318 -14.03765 -10.03798 -9.99446 -9.98731 -9.98624 -9.96962 -9.96659 -9.96327 -9.95874 -9.95693 -9.95545 -9.94934 -9.93963 -9.93444 -9.92667 -7.90701 -5.92660 -5.92572 -5.92409 -1.12250 -0.99973 -0.98192 -0.96749 -0.91398 -0.89675 -0.89639 -0.87387 -0.83848 -0.80230 -0.76441 -0.74773 -0.73423 -0.70229 -0.68674 -0.66301 -0.64056 -0.62517 -0.59485 -0.57583 -0.56999 -0.55374 -0.53251 -0.51596 -0.50357 -0.48093 -0.47796 -0.47323 -0.47241 -0.47016 -0.45924 -0.44521 -0.43859 -0.43498 -0.43349 -0.42664 -0.42395 -0.40729 -0.40524 -0.39471 -0.38688 -0.37437 -0.37319 -0.36970 -0.36088 -0.35837 -0.35395 -0.35137 -0.32095 -0.29352 -0.28186 -0.28148 -0.28086 -0.27233 -0.27045 -0.26809 -0.26038 -0.25401 -0.25006 -0.24248 -0.23453 -0.22799 -0.20425 -0.15142 -0.11665 -0.11036 -0.08164 -0.07344 -0.05206 -0.03154 -0.01340 -0.00076 0.01014 0.01756 0.03763 0.04282 0.05284 0.06310 0.06853 0.07832 0.08433 0.09037 0.09847 0.10434 0.11715 0.12028 0.12619 0.13106 0.14055 0.14415 0.15565 0.15917 0.17882 0.18814 0.19377 0.19701 0.20005 0.20263 0.21553 0.22249 0.22686 0.23932 0.24626 0.25482 0.26790 0.27015 0.27836 0.27914 0.28582 0.28817 0.29906 0.30396 0.30941 0.31346 0.31483 0.32293 0.32846 0.33648 0.33826 0.34685 0.34772 0.35427 0.35748 0.36234 0.37308 0.37514 0.38319 0.38676 0.38884 0.39623 0.40230 0.41219 0.41639 0.43768 0.44530 0.45065 0.46315 0.46901 0.47561 0.48205 0.48803 0.49609 0.50890 0.51364 0.52830 0.53562 0.54241 0.54428 0.55158 0.55900 0.57757 0.58524 0.59621 0.60036 0.60955 0.61773 0.61904 0.63119 0.64058 0.64885 0.66092 0.66435 0.66660 0.69920 0.70138 0.70522 0.72228 0.73613 0.73676 0.76190 0.77422 0.78626 0.79624 0.80544 0.81280 0.82370 0.82415 0.83623 0.84963 0.86701 0.88089 0.89016 0.89135 0.92362 0.93057 0.93757 0.94315 0.94695 0.97379 0.97685 1.01387 1.02471 1.03154 1.04430 1.07084 1.07402 1.09395 1.10737 1.12397 1.14138 1.15631 1.16905 1.21387 1.23414 1.26896 1.27816 1.31020 1.31332 1.34774 1.36804 1.39578 1.42031 1.42726 1.45109 1.53577 1.60139 1.70756 1.73461 5.01420 5.05691 5.09430 7.33069 22.23618 22.28850 22.47793 22.51102 22.53018 22.56164 22.57499 22.58600 22.61509 22.65686 22.67028 22.69636 22.73388 22.77457 31.32927 31.46574 31.48414 41.35762 41.41649 41.43661 41.45497 41.53567 41.54311 191.56536 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 S O O O O O O N N N 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 0.976920 -0.568483 -0.509046 -0.495644 -0.233559 -0.200597 -0.186834 -0.493646 -0.711780 0.023683 0.430953 0.017492 -0.021356 0.464562 -0.375931 -0.502607 -0.820397 0.143249 0.284456 -0.462033 -0.368115 0.377403 -0.199909 -0.355529 0.350230 0.285054 0.312507 0.252681 0.219573 0.235642 0.327038 0.322893 0.327708 0.233638 0.244239 0.294115 0.381429 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O O O O N N N C C C C C C C C C C C C C C 0.976920 -0.187054 -0.509046 -0.495644 -0.233559 -0.200597 -0.186834 -0.181140 -0.061849 0.023683 0.430953 0.017492 -0.021356 0.464562 -0.025700 -0.217553 -0.112501 0.143249 0.284456 -0.134325 -0.134477 0.377403 0.044330 -0.061414 0.00000 -2.91495720e-01 4.88259127e+00 9.65139652e-01 3.56781245e+02 -1.10945447e+01 2.51399912e+02 6.13263769e+00 1.42421831e+01 1.22467293e+02 -6.1754 -1.7155 -0.0008 -0.0001 0.0013 4.2662 13.4458 22.9002 30.2768 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.4162 22.8690 30.2522 39.3127 52.3019 58.8045 73.6435 80.9031 103.4103 125.6628 148.8207 158.2614 161.5959 171.6168 191.3334 217.1593 228.1166 249.0796 270.5728 278.1070 302.0640 314.7015 330.4925 334.9036 356.7016 382.3397 394.9243 416.3732 417.9826 436.1055 439.2176 492.6820 505.9842 516.9481 529.1225 543.3056 580.9619 588.4806 607.1917 641.6937 645.2453 666.1516 673.7401 697.9552 730.5238 740.0348 749.4189 802.5181 818.4468 825.3085 856.8438 873.0203 894.6159 910.4095 930.0192 942.1504 967.3310 970.0631 988.3609 1002.4590 1027.6014 1032.1158 1057.5357 1065.9866 1083.0150 1092.6642 1103.3741 1157.7830 1182.4459 1191.3416 1214.0831 1234.9628 1254.2188 1288.6975 1331.7578 1378.3802 1388.0942 1391.6955 1400.1370 1425.8076 1437.4018 1451.0479 1472.5377 1474.8601 1503.6849 1528.7492 1580.1521 1590.2536 1612.5808 1614.2522 1625.5508 1648.1581 2961.5097 3039.7109 3059.3450 3130.4897 3152.4039 3161.5489 3180.1394 3187.9880 3188.5579 3479.8907 3553.6714 3574.8674 3713.0759 6.5363 8.9495 9.0168 3.7733 4.9815 2.0083 6.4507 3.6238 6.6597 3.9406 3.8473 2.2654 5.8004 4.4033 4.9773 4.0205 5.5164 5.3919 4.1007 3.8579 2.0524 6.4063 4.1848 8.2218 3.3143 8.6820 1.9965 8.3846 3.7308 4.5088 1.1813 5.6041 7.8100 5.1592 6.7723 5.0135 5.0390 2.5095 6.1734 2.6007 2.8289 4.9705 6.2885 2.3503 6.9294 5.8426 2.5418 7.2602 1.8136 5.7030 8.2505 1.6046 5.9691 1.5407 2.0693 1.4745 1.5210 6.6926 5.6748 1.3746 1.5704 1.5338 1.1987 2.5416 1.8872 1.7308 1.7864 2.5985 1.1834 3.2601 7.0001 1.7597 1.9661 1.4380 3.1316 9.5784 5.1024 6.9076 1.3937 2.9894 2.4996 2.0779 1.4983 2.7582 1.3792 1.9712 6.9521 5.1812 7.0329 6.7716 4.4884 1.2144 1.0393 1.0969 1.0959 1.0887 1.0924 1.0930 1.0924 1.0935 1.0965 1.0661 1.0751 1.0458 1.1032 0.0007 0.0028 0.0049 0.0034 0.0080 0.0041 0.0206 0.0140 0.0420 0.0367 0.0502 0.0334 0.0892 0.0764 0.1074 0.1117 0.1691 0.1971 0.1769 0.1758 0.1103 0.3738 0.2693 0.5433 0.2485 0.7478 0.1835 0.8564 0.3840 0.5052 0.1343 0.8015 1.1781 0.8123 1.1171 0.8719 1.0021 0.5120 1.3410 0.6309 0.6939 1.2996 1.6818 0.6746 2.1788 1.8852 0.8411 2.7549 0.7158 2.2887 3.5689 0.7205 2.8147 0.7524 1.0545 0.7712 0.8385 3.7106 3.2661 0.8139 0.9770 0.9626 0.7899 1.7016 1.3042 1.2175 1.2813 2.0522 0.9749 2.7262 6.0793 1.5812 1.8222 1.4070 3.2724 10.7221 5.7925 7.8825 1.6098 3.5806 3.0429 2.5777 1.9142 3.5349 1.8373 2.7142 10.2274 7.7199 10.7753 10.3965 6.9879 1.9437 5.3706 5.9714 6.0436 6.2863 6.3960 6.4366 6.5094 6.5479 6.5684 7.6063 7.9997 7.8741 8.9614 0.7852 0.4807 2.4913 0.4914 0.4379 2.8504 1.2867 0.7826 0.5929 5.4953 23.3500 33.9792 2.4595 6.9667 1.6468 7.9886 2.2853 1.4309 50.7920 1.1916 28.2569 18.7829 54.4456 8.2545 33.1974 3.2162 38.7118 70.4274 19.4891 3.1557 135.5814 3.5675 7.6858 0.1382 82.2131 35.9699 17.5652 7.1493 69.9028 23.8953 25.1038 11.0302 46.7173 58.8170 14.6521 12.7708 1.8566 0.1575 19.6767 74.8987 17.9904 17.7584 16.0540 47.6726 0.2878 3.0105 20.2458 81.0790 0.8036 0.9595 1.2470 2.4300 69.2810 14.9741 59.4154 13.3813 42.8076 29.9547 27.5403 5.7932 327.4816 27.4862 72.7113 13.9087 17.8862 75.1687 290.4327 4.6233 19.1200 17.9167 18.3690 280.0101 108.7630 24.6744 17.5582 224.8847 29.6513 14.8085 93.4068 45.9638 122.5565 256.8848 34.0308 15.8121 24.4790 12.5223 9.4416 8.6412 10.0723 35.2767 6.0484 42.6891 16.5690 86.5533 25.6184 16 8 8 8 8 8 8 7 7 7 6 6 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