Gaussian 09 GINC-KIMIK2104 CBGUSER 000117940 EM64L-G09RevD.01 25-Aug-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 324.2278999999998 0 1 AuxInfo=1/0/N:13,14,16,17,20,21,22,23,12,11,15,18,19,7,8,9,10,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1,19.1,21.1,22.1/rA:35SOO1O1O1O1NN2N2NC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;;;;s8;s5s6;s7;s1s7;s11;s11;s8;s13s15;s14s15;s9;s10;s18;s18;s19s20;s19s21;s12;s12;s7;s13;s14;s16;s17;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30227.inp" -scrdir="/scratch/" chk=000117940.chk nprocshared=8 mem=21GB #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 000117940 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 32 16 16 16 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 5 6 7 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 23 2 3 4 12 35 10 10 11 12 26 9 15 18 19 13 14 24 25 16 27 17 28 16 17 29 30 20 21 22 23 22 31 23 32 33 34 1.6302 1.4484 1.4485 1.788 0.9861 1.2548 1.2549 1.4101 1.4338 1.0138 1.2536 1.3983 1.4054 1.4199 1.3948 1.3948 1.0953 1.0953 1.3949 1.0869 1.3949 1.0858 1.3949 1.395 1.0869 1.087 1.3913 1.3916 1.3948 1.3948 1.3949 1.0868 1.3949 1.0868 1.087 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 11 11 12 9 8 5 5 6 7 7 13 1 1 1 7 7 24 11 11 16 11 11 17 8 8 16 13 13 15 14 14 15 9 9 20 10 10 22 18 18 22 18 18 23 19 19 20 19 19 21 1 1 1 1 1 1 2 7 7 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 12 4 12 12 35 12 26 26 15 18 6 19 19 13 14 14 7 24 25 24 25 25 16 27 27 17 28 28 16 17 17 15 29 29 15 30 30 20 21 21 22 23 23 22 31 31 23 32 32 20 33 33 21 34 34 108.8031 108.7611 97.0795 122.0223 108.7292 108.5709 115.5217 122.7575 117.5582 119.6826 110.0073 109.9924 122.0228 118.9858 118.9914 119.9892 120.0074 120.0034 111.7946 106.2351 106.252 111.6583 110.5736 110.1087 120.0019 120.7163 119.2818 120.0026 122.3675 117.6299 119.9845 120.0149 120.0006 119.9963 119.4602 120.5435 119.9952 119.4962 120.5086 119.7476 119.7618 120.4906 120.0214 119.9847 119.9939 119.7519 120.6939 119.5541 119.7531 120.694 119.5529 120.0082 122.0193 117.9725 120.0023 122.0311 117.9665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 12 2 2 2 3 3 3 4 4 4 12 12 26 26 11 11 11 26 26 26 15 9 9 8 8 5 5 6 6 7 7 14 14 7 7 13 13 11 11 27 27 11 11 28 28 8 8 17 17 8 8 16 16 9 9 21 21 9 9 20 20 10 10 23 23 10 10 22 22 18 18 31 31 18 18 32 32 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 2 2 2 12 12 12 12 12 12 12 12 12 11 11 11 11 12 12 12 12 12 12 9 15 15 18 18 19 19 19 19 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 35 35 35 7 24 25 7 24 25 7 24 25 13 14 13 14 1 24 25 1 24 25 18 16 17 20 21 22 23 22 23 16 27 16 27 17 28 17 28 15 29 15 29 15 30 15 30 13 29 13 29 14 30 14 30 22 31 22 31 23 32 23 32 20 33 20 33 21 34 21 34 19 33 19 33 19 34 19 34 40.4571 175.4669 -72.1302 172.6509 -65.3147 51.9351 60.0034 -177.9622 -60.7124 -74.7909 47.2435 164.4933 -179.9996 -0.0794 0.4689 -179.6108 178.7117 59.8458 -63.1223 -1.7664 -120.6323 116.3996 179.9936 90.0005 -89.9409 89.997 -89.9222 0.0003 179.9587 179.9774 -0.0642 179.9193 -0.0646 -0.0009 -179.9848 -179.9138 0.1482 0.0064 -179.9316 -0.0046 179.9695 179.9795 -0.0464 -0.0063 -179.962 179.9346 -0.0211 -179.9367 0.0895 0.0047 -179.9691 179.9421 -0.1027 0.0007 179.956 -179.9243 0.1043 -0.0057 -179.9771 179.9286 -0.1034 0.01 179.9781 179.9585 -0.0327 0.0001 -179.9911 -179.9542 0.0413 0.0042 179.9997 0.0006 179.9922 179.9724 -0.0361 -0.0093 179.995 -179.9776 0.0267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 210 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 35 35 35 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= 13861 NPrTT= 71394 LenC2= 9981 LenP2D= 31574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.74D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 168 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00229 0.00441 0.00508 0.00584 0.00823 0.00891 0.00990 0.01162 0.01595 0.01883 0.01939 0.02024 0.02092 0.02100 0.02145 0.02149 0.02154 0.02162 0.02167 0.02179 0.02203 0.02211 0.02220 0.02294 0.02460 0.02561 0.02747 0.02896 0.03306 0.03937 0.05350 0.06080 0.07697 0.08274 0.08662 0.09650 0.10090 0.11853 0.15272 0.15566 0.15643 0.15745 0.15832 0.15900 0.16019 0.16036 0.16197 0.19367 0.20177 0.21650 0.21907 0.22132 0.22789 0.23912 0.24357 0.24936 0.25354 0.25706 0.26304 0.26983 0.28291 0.30104 0.31162 0.32025 0.34548 0.35111 0.35136 0.35166 0.35176 0.35199 0.35222 0.35256 0.35666 0.36437 0.38612 0.41047 0.41838 0.42396 0.42577 0.43689 0.43728 0.45575 0.46117 0.46583 0.46703 0.47005 0.47704 0.49062 0.50069 0.51249 0.56092 0.61084 0.75284 0.75902 0.81313 0.83192 1.08300 6.13227 RFO step: Lambda=-1.76567496D-07. 1 2 0.00093069 0.00000052 0.00000157 0.00000148 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 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 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 4.54986 3.07322 3.06443 9.77438 1.86672 2.44093 2.44119 2.70571 2.46240 2.94225 2.47665 2.69923 2.70775 2.80402 2.68300 2.69755 2.08328 2.07256 2.65821 2.07576 2.64678 2.07153 2.68546 2.69633 2.06783 2.06717 2.69499 2.68560 2.67699 2.66924 2.65012 2.06632 2.65669 2.06758 2.06575 2.06484 1.70864 1.65721 0.53669 1.96657 1.23870 2.06934 1.79908 2.14802 2.11993 2.01513 1.99993 1.99097 2.16625 2.05834 2.05859 2.05430 2.12372 2.10462 0.70720 2.62106 1.45026 2.15101 2.06736 2.06450 2.07720 2.10101 2.10468 2.09594 2.09111 2.09545 2.01195 2.17766 2.09355 2.10698 2.10775 2.06844 2.08775 2.12175 2.07364 2.17909 2.00677 2.09732 2.07511 2.07388 2.13420 2.09121 2.07327 2.11870 2.10164 2.06489 2.11665 2.07579 2.07964 2.12775 2.06620 2.08615 2.13084 -2.06377 -0.07852 -2.56514 1.62967 2.84882 -1.01772 -0.98418 0.23497 2.65162 0.86683 2.08599 -1.78055 -2.51721 0.65955 0.64070 -2.46573 2.62288 0.07360 -3.09511 -0.53412 -3.08340 0.03107 -3.13545 -3.11181 0.02200 -0.00869 3.13469 0.00074 -3.14103 -3.14119 0.00022 -3.13581 0.03171 -0.02898 3.13854 3.12433 0.02253 0.01891 -3.08289 0.01956 -3.12801 3.13517 -0.01240 0.00090 -3.13020 3.10260 -0.02850 3.13410 -0.00165 -0.00012 -3.13587 3.13947 -0.01233 -0.01025 3.12114 -3.14113 -0.00014 -0.00141 3.13958 -3.14123 -0.00001 0.00205 -3.13991 -3.14066 0.00127 0.00111 -3.14014 3.14129 -0.00064 -0.00048 3.14077 -0.00015 3.14110 -3.14112 0.00012 -0.00110 3.14084 3.14087 -0.00037 0.00000 0.00005 0.00005 0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00006 -0.00005 -0.00007 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00017 0.00020 0.00000 -0.00006 -0.00001 -0.00011 0.00005 0.00001 -0.00006 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 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 -0.00019 0.00005 0.00002 -0.00092 0.00001 0.00004 0.00001 0.00001 0.00000 -0.00118 0.00015 -0.00007 -0.00005 -0.00006 -0.00001 0.00006 0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00003 -0.00006 0.00004 0.00000 -0.00001 -0.00002 0.00004 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00092 -0.00077 0.00017 -0.00017 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-0.00004 0.00002 -0.00002 0.00001 0.00000 -0.00011 -0.00011 0.00018 -0.00018 -0.00001 0.00000 0.00016 -0.00016 0.00000 -0.00008 0.00007 0.00008 -0.00011 0.00004 -0.00001 -0.00011 0.00012 -0.00004 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00004 0.00003 0.00003 -0.00006 0.00003 -0.00002 0.00005 -0.00003 0.00134 0.00113 0.00031 -0.00095 -0.00023 -0.00071 -0.00016 0.00056 0.00009 0.00039 0.00111 0.00064 -0.00028 -0.00041 0.00025 0.00013 -0.00027 0.00012 -0.00005 -0.00077 -0.00038 -0.00055 -0.00007 0.00020 0.00031 -0.00104 -0.00092 -0.00029 -0.00031 -0.00021 -0.00023 -0.00011 -0.00006 0.00001 0.00007 0.00011 0.00018 -0.00002 0.00005 0.00003 -0.00005 -0.00002 -0.00011 -0.00001 0.00003 -0.00008 -0.00004 0.00005 0.00013 -0.00006 0.00002 -0.00007 -0.00011 0.00005 0.00001 0.00008 0.00012 -0.00005 -0.00001 -0.00004 -0.00005 0.00007 0.00007 0.00001 0.00000 0.00003 0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00005 -0.00004 -0.00005 -0.00004 -0.00004 -0.00004 4.54997 3.07329 3.06458 9.77288 1.86673 2.44096 2.44119 2.70577 2.46231 2.94103 2.47668 2.69919 2.70778 2.80397 2.68293 2.69761 2.08328 2.07259 2.65825 2.07576 2.64675 2.07153 2.68540 2.69637 2.06783 2.06717 2.69497 2.68562 2.67699 2.66924 2.65013 2.06631 2.65670 2.06758 2.06575 2.06484 1.70972 1.65577 0.53698 1.96647 1.23976 2.06849 1.79772 2.14799 2.11978 2.01530 1.99987 1.99098 2.16630 2.05833 2.05855 2.05432 2.12370 2.10463 0.70720 2.62094 1.45016 2.15120 2.06718 2.06450 2.07719 2.10117 2.10452 2.09594 2.09103 2.09553 2.01202 2.17755 2.09359 2.10697 2.10764 2.06856 2.08771 2.12175 2.07368 2.17910 2.00676 2.09732 2.07511 2.07388 2.13420 2.09119 2.07330 2.11870 2.10166 2.06485 2.11667 2.07582 2.07958 2.12779 2.06617 2.08621 2.13080 -2.06243 -0.07739 -2.56483 1.62871 2.84859 -1.01843 -0.98434 0.23554 2.65170 0.86723 2.08710 -1.77992 -2.51748 0.65915 0.64095 -2.46561 2.62262 0.07372 -3.09516 -0.53489 -3.08378 0.03052 -3.13553 -3.11161 0.02231 -0.00973 3.13377 0.00045 -3.14134 -3.14140 -0.00001 -3.13592 0.03165 -0.02897 3.13861 3.12444 0.02271 0.01888 -3.08284 0.01959 -3.12806 3.13515 -0.01250 0.00089 -3.13017 3.10251 -0.02855 3.13414 -0.00152 -0.00018 -3.13584 3.13940 -0.01243 -0.01020 3.12115 -3.14104 -0.00002 -0.00145 3.13958 -3.14128 -0.00006 0.00213 -3.13984 -3.14065 0.00127 0.00115 -3.14012 3.14131 -0.00063 -0.00049 3.14076 -0.00015 3.14110 -3.14117 0.00009 -0.00115 3.14079 3.14083 -0.00041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000028 0.003782 0.000931 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.364560e-07 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 1 1 1 1 2 5 6 7 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 23 2 3 4 12 35 10 10 11 12 26 9 15 18 19 13 14 24 25 16 27 17 28 16 17 29 30 20 21 22 23 22 31 23 32 33 34 2.4077 1.6263 1.6216 5.1724 0.9878 1.2917 1.2918 1.4318 1.303 1.557 1.3106 1.4284 1.4329 1.4838 1.4198 1.4275 1.1024 1.0968 1.4067 1.0984 1.4006 1.0962 1.4211 1.4268 1.0942 1.0939 1.4261 1.4212 1.4166 1.4125 1.4024 1.0934 1.4059 1.0941 1.0931 1.0927 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-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 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 2 2 2 3 3 4 1 11 11 12 9 8 5 5 6 7 7 13 1 1 1 7 7 24 11 11 16 11 11 17 8 8 16 13 13 15 14 14 15 9 9 20 10 10 22 18 18 22 18 18 23 19 19 20 19 19 21 1 1 1 1 1 1 2 7 7 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 12 4 12 12 35 12 26 26 15 18 6 19 19 13 14 14 7 24 25 24 25 25 16 27 27 17 28 28 16 17 17 15 29 29 15 30 30 20 21 21 22 23 23 22 31 31 23 32 32 20 33 33 21 34 34 97.8981 94.951 30.7503 112.676 70.9724 118.5646 103.0797 123.0723 121.463 115.4587 114.5877 114.074 124.117 117.9342 117.9487 117.7026 121.6803 120.586 40.5193 150.1754 83.0941 123.2439 118.4512 118.2873 119.0147 120.3792 120.5893 120.0884 119.8117 120.0605 115.2761 124.7706 119.9518 120.7211 120.7652 118.5128 119.6191 121.5673 118.8109 124.8529 114.9795 120.1676 118.8948 118.8245 122.2807 119.8177 118.7898 121.3925 120.4153 118.3097 121.275 118.9342 119.1544 121.9114 118.3844 119.5278 122.0879 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 4 12 2 2 2 3 3 3 4 4 4 12 12 26 26 11 11 11 26 26 26 15 9 9 8 8 5 5 6 6 7 7 14 14 7 7 13 13 11 11 27 27 11 11 28 28 8 8 17 17 8 8 16 16 9 9 21 21 9 9 20 20 10 10 23 23 10 10 22 22 18 18 31 31 18 18 32 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 2 2 2 12 12 12 12 12 12 12 12 12 11 11 11 11 12 12 12 12 12 12 9 15 15 18 18 19 19 19 19 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 35 35 35 7 24 25 7 24 25 7 24 25 13 14 13 14 1 24 25 1 24 25 18 16 17 20 21 22 23 22 23 16 27 16 27 17 28 17 28 15 29 15 29 15 30 15 30 13 29 13 29 14 30 14 30 22 31 22 31 23 32 23 32 20 33 20 33 21 34 21 34 19 33 19 33 19 34 19 -118.2451 -4.4989 -146.9717 93.373 163.2254 -58.3112 -56.3895 13.463 151.9264 49.666 119.5184 -102.0182 -144.2252 37.7895 36.7091 -141.2761 150.2801 4.2169 -177.3369 -30.6026 -176.6658 1.7804 -179.6482 -178.2937 1.2604 -0.4977 179.6046 0.0426 -179.9676 -179.9772 0.0127 -179.6687 1.8168 -1.6604 179.8251 179.0111 1.2911 1.0833 -176.6367 1.1208 -179.2215 179.6321 -0.7103 0.0514 -179.3475 177.7657 -1.6332 179.5704 -0.0948 -0.0068 -179.672 179.8783 -0.7062 -0.5871 178.8284 -179.9734 -0.0079 -0.0807 179.8848 -179.9794 -0.0007 0.1177 -179.9036 -179.9468 0.0725 0.0637 -179.917 179.9828 -0.0367 -0.0277 179.9529 -0.0085 179.9717 -179.973 0.0071 -0.0633 179.9567 179.9587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.2278999999998 AuxInfo=1/0/N:13,14,16,17,20,21,22,23,12,11,15,18,19,7,8,9,10,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1,19.1,21.1,22.1/rA:35SOO1O1O1O1NN2N2NC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;;;;s8;s5s6;s7;s1s7;s11;s11;s8;s13s15;s14s15;s9;s10;s18;s18;s19s20;s19s21;s12;s12;s7;s13;s14;s16;s17;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.630235 0.000000 1.448371 2.505503 0.000000 1.448525 2.504970 2.533956 0.000000 14.946280 15.733543 15.343873 15.210025 0.000000 14.818549 15.395002 15.331054 15.146252 2.195277 0.000000 2.675107 3.875355 3.096175 3.230503 12.347478 12.347381 0.000000 8.175123 8.964977 8.554414 8.609073 6.836149 6.835930 5.598157 0.000000 8.675463 9.473355 9.201589 8.927489 6.312541 6.312343 6.140006 1.253591 0.000000 14.236850 14.928375 14.697314 14.530605 1.254840 1.254863 11.693373 6.149503 5.608132 0.000000 4.035107 5.056917 4.437902 4.535983 10.951141 10.950968 1.410118 4.188040 4.764203 10.291583 0.000000 1.787999 2.563806 2.637763 2.635309 13.272655 13.071644 1.433759 6.487192 7.007606 12.523885 2.496396 0.000000 5.080856 6.286419 5.276251 5.438906 10.203464 10.459943 2.429044 3.693617 4.266755 9.674704 1.394839 3.760169 0.000000 4.651169 5.284340 5.235548 5.239291 10.460389 10.203546 2.429192 3.693931 4.266781 9.674979 1.394752 2.883437 2.415898 0.000000 6.786287 7.627092 7.170655 7.234724 8.201991 8.201732 4.199860 1.398297 2.173980 7.526935 2.789743 5.119779 2.415990 2.416068 0.000000 6.379787 7.471285 6.610682 6.742822 8.819434 9.114941 3.704846 2.418768 3.036347 8.304714 2.416029 4.912186 1.394924 2.789789 1.394874 0.000000 6.043140 6.650137 6.578253 6.582823 9.115456 8.819484 3.704933 2.419229 3.036325 8.305012 2.415962 4.278361 2.789759 1.394924 1.394978 2.416090 0.000000 10.064430 10.825870 10.568038 10.331082 4.934614 4.934422 7.524272 2.179747 1.405390 4.202743 6.135885 8.378734 5.585330 5.585461 3.440393 4.276599 4.276728 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AuxInfo=1/0/N:12,13,14,16,17,20,21,22,23,11,15,18,19,7,8,9,10,5,6;3,4,1;2/E:(2,3)(4,5)(6,7)(8,9)(18,19);(1,2);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,18.1,19.1;1.1,2.1;/rA:35SOO1O1O1O1N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;;;;;s8;s5s6;s7;s7;s11;s11;s8;s13s15;s14s15;s9;s10;s18;s18;s19s20;s19s21;s12;s12;s2;s13;s14;s16;s17;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.407682 0.000000 1.626276 3.085091 0.000000 1.621629 3.016710 2.703303 0.000000 14.061430 14.168655 12.699187 13.995855 0.000000 14.858106 14.601108 13.540667 14.839262 2.282338 0.000000 4.266655 2.611152 3.869589 5.075253 12.626729 12.806059 0.000000 7.729451 7.393573 6.447211 7.942903 6.950980 7.280112 5.675967 0.000000 8.885685 8.321340 7.657217 9.080114 6.438049 6.395568 6.410864 1.310584 0.000000 13.856463 13.750261 12.516620 13.829096 1.291683 1.291823 12.062104 6.427181 5.709401 0.000000 4.811404 3.615245 4.011914 5.452293 11.197091 11.387633 1.431803 4.246149 4.996186 10.631934 0.000000 5.172381 3.338469 4.890138 6.115908 13.429240 13.458236 1.303048 6.518659 7.102485 12.790865 2.405039 0.000000 4.266092 3.816732 3.143193 4.839110 10.536325 10.996670 2.440475 3.716783 4.760020 10.116351 1.419784 3.585523 0.000000 6.214319 4.851863 5.399935 6.740343 10.592865 10.527904 2.496909 3.784549 4.184970 9.893595 1.427480 2.989710 2.473054 0.000000 6.643301 6.081872 5.445327 6.972096 8.377094 8.622696 4.252741 1.428370 2.305578 7.822408 2.821455 5.101889 2.457761 2.443968 0.000000 5.358422 5.148558 4.082046 5.738143 9.135012 9.656787 3.728139 2.406890 3.576570 8.742065 2.435542 4.781752 1.406663 2.828634 1.421085 0.000000 7.004956 5.952883 5.993632 7.405450 9.209964 9.131037 3.769586 2.529956 2.787590 8.494436 2.450328 4.358835 2.852200 1.400613 1.426838 2.465777 0.000000 10.007417 9.621459 8.724182 10.125478 5.016303 5.018633 7.803544 2.302790 1.432881 4.280696 6.378692 8.519998 6.004333 5.616755 3.604725 4.709206 4.220244 0.000000 12.491043 12.307598 11.162776 12.504144 2.380313 2.380610 10.584077 4.967996 4.226026 1.483821 9.154889 11.309675 8.672912 8.410615 6.351107 7.312757 7.011905 2.796876 0.000000 10.094453 10.041822 8.746941 10.151679 4.177008 4.807912 8.453632 2.782623 2.534276 3.780289 7.025945 9.288465 6.378156 6.504124 4.210991 4.986592 5.159255 1.426127 2.428109 0.000000 11.259070 10.688649 10.017014 11.371506 4.800384 4.176976 8.737918 3.573091 2.406808 3.775485 7.346676 9.331302 7.166342 6.385689 4.712263 5.952000 5.001046 1.421160 2.420664 2.467903 0.000000 11.398969 11.419281 10.042259 11.404670 2.775195 3.655807 9.855489 4.182133 3.792305 2.497970 8.427215 10.679229 7.768388 7.873265 5.610116 6.370891 6.509568 2.447339 1.416601 1.402385 2.837654 0.000000 12.450248 11.998796 11.174410 12.511194 3.651108 2.771956 10.106158 4.753132 3.715225 2.493565 8.702483 10.721372 8.434947 7.780611 6.002665 7.159832 6.390095 2.453390 1.412500 2.849645 1.405860 2.477740 0.000000 6.153267 4.425955 5.689365 7.125037 13.159087 13.055425 2.118555 6.383269 6.814724 12.456539 2.704154 1.102424 3.969789 2.823286 5.025236 4.958642 4.109104 8.223216 10.984989 9.090025 8.924373 10.452887 10.313298 0.000000 5.156761 3.181445 5.181305 6.138752 14.504476 14.544539 2.064579 7.577109 8.181834 13.874987 3.387730 1.096750 4.458383 4.046048 6.153692 5.740592 5.429815 9.600804 12.392979 10.353694 10.412076 11.748350 11.804646 1.887896 0.000000 2.996195 1.058547 3.126946 3.723322 13.446562 13.791653 1.556971 6.575336 7.450054 12.975514 2.607939 2.422045 3.017165 3.836873 5.213365 4.387724 4.985674 8.787245 11.516254 9.286809 9.816546 10.679672 11.149844 3.471815 2.533853 0.000000 3.262453 3.292728 2.046308 3.959057 11.206100 11.825702 2.660461 4.587919 5.724573 10.882305 2.190838 3.842658 1.098447 3.469290 3.455673 2.181254 3.950614 6.890384 9.470556 7.107466 8.118102 8.468077 9.340410 4.426418 4.521141 2.710169 0.000000 6.820669 5.142698 6.178982 7.363323 11.308697 11.055083 2.737604 4.689845 4.872458 10.522971 2.189808 2.796593 3.461505 1.096205 3.440806 3.924198 2.168306 6.293596 9.051270 7.313744 6.878558 8.645523 8.284343 2.426626 3.766626 4.134220 4.369370 0.000000 5.433031 5.678439 4.047832 5.719558 8.721818 9.493269 4.617098 2.574565 3.876290 8.477342 3.436492 5.720225 2.179629 3.922528 2.168284 1.094248 3.447264 4.747178 7.115150 4.701750 6.104039 6.018032 7.176259 5.952853 6.625874 5.053379 2.525404 5.018096 0.000000 8.078108 6.919397 7.087288 8.434954 8.862490 8.532946 4.673895 2.776953 2.493135 8.025788 3.453507 5.091166 3.945633 2.182310 2.176434 3.448042 1.093900 3.858237 6.564432 5.021716 4.356283 6.276685 5.761970 4.680774 6.146951 5.945080 5.044079 2.522572 4.335094 0.000000 9.241883 9.384455 7.868868 9.298402 4.856061 5.789020 7.968702 2.487102 2.780104 4.676241 6.567577 8.888586 5.741241 6.260399 3.842318 4.334863 5.013077 2.175193 3.432779 1.093447 3.448942 2.181704 3.942705 8.789354 9.926437 8.685068 6.355796 7.176462 3.866296 5.111050 0.000000 11.355488 10.558342 10.180826 11.507976 5.783775 4.858745 8.483365 3.868370 2.567158 4.673575 7.150599 8.960182 7.184525 6.035477 4.749400 6.104237 4.716042 2.166007 3.426474 3.446953 1.094116 3.931240 2.184172 8.479180 10.026291 9.647496 8.204674 6.369179 6.441163 3.886743 4.332421 0.000000 11.680940 11.909843 10.306324 11.645837 2.423157 3.970945 10.496452 4.890460 4.711272 2.688288 9.083605 11.379708 8.291032 8.658935 6.305112 6.884598 7.333028 3.452682 2.170375 2.186864 3.930146 1.093147 3.453478 11.210240 12.432996 11.225654 8.885897 9.493662 6.374506 7.203255 2.549809 5.023987 0.000000 13.422325 12.861827 12.170209 13.482655 3.971599 2.424950 10.898940 5.726111 4.597595 2.689181 9.520541 11.441998 9.355684 8.504613 6.903123 8.123274 7.140561 3.456803 2.170342 3.941788 2.191442 3.456385 1.092667 10.974806 12.519029 11.992468 10.296723 8.905658 8.203317 6.400332 5.035043 2.554329 4.335452 0.000000 2.801644 0.987825 3.624499 2.848852 14.209373 14.623406 3.147585 7.541397 8.431170 13.786395 3.994263 3.934094 4.185620 5.106525 6.277381 5.408180 6.143212 9.706800 12.357066 10.131620 10.747783 11.488965 12.042522 5.002419 3.800416 1.703730 3.749212 5.368924 5.920823 7.063382 9.495796 10.612608 11.981413 12.891278 0.000000 0.5669864 0.0587516 0.0541174 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= 235 235 235 235 235 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 13861 NPrTT= 71394 LenC2= 10004 LenP2D= 31262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.32D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 236 236 236 236 236 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1493.15377614083 -1493.34559782893 -0.191821688098 -1491.27189036057 2.073707468358 -1493.65768456302 -2.385794202444 -1493.76770683941 -0.110022276388 -1493.81137155686 -0.043664717456 -1493.91254177104 -0.101170214182 -1493.91798498097 -0.005443209926 -1493.91837452796 -0.000389546993 -1493.91858147486 -0.000206946896 -1493.91863189576 -0.000050420899 -1493.91864343619 -0.000011540435 -1493.91848023903 0.000163197164 -1493.91847744922 0.000002789807 -1493.91848116803 -0.000003718805 -1493.91848112534 0.000000042691 -1493.91848119756 -0.000000072227 -1493.91848123813 -0.000000040570 -1493.91848124538 -0.000000007246 -1493.91848124549 -0.000000000106 -1493.91848124550 -0.000000000013 -1493.91848124551 -0.000000000013 -1493.91848125 22 1.490802158188e+03 -7.198232131979e+03 2.367338607164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845643. IVT= 228220 IEndB= 228220 NGot= 2818572288 MDV= 2224822238 LenX= 2224822238 LenY= 2224753153 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.54677912e+00 -6.81227965e-01 7.44552641e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 8 8 8 8 8 7 7 7 7 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 -0.074830220 -0.055166886 0.013813737 0.036184898 -0.082616411 0.003814957 0.053978359 0.112997404 0.131136982 0.030704506 0.036630151 -0.162037863 -0.021545305 0.047437358 -0.001568556 -0.015567376 -0.049476033 0.005493202 -0.006256860 0.011334920 -0.001863345 0.008629081 0.003434435 0.036416711 -0.019338553 -0.003856908 -0.035220830 -0.002395144 -0.000060058 0.000185645 0.034129033 -0.003840427 -0.003876805 -0.049366049 -0.006969545 0.006768845 -0.006432404 0.013889180 0.000088648 -0.006196676 -0.015859050 0.002565335 0.029151809 -0.000191395 0.007162219 0.002557911 0.011318910 0.000558102 -0.000363591 -0.007943060 0.002168984 -0.014038548 -0.001602017 -0.007698210 0.022876769 0.001198850 -0.002633697 -0.005550160 0.011903130 -0.002430419 -0.003845101 -0.012513666 -0.000693511 0.001357724 0.017848151 -0.002096241 0.003775637 -0.017687257 0.000457280 0.001015580 -0.007364499 -0.004199989 0.000600805 -0.007905486 0.007023219 0.002681765 0.005622354 0.000401833 0.003392059 0.005070897 -0.001097357 0.004782215 -0.003669610 -0.000600658 -0.004020491 0.004022411 0.000207645 -0.003735916 -0.004246485 0.000803678 0.003403819 0.003795353 -0.000706590 0.003838536 -0.003422862 -0.000177248 -0.006979740 0.000439316 0.001146557 -0.006917361 -0.001114279 0.001278181 0.004318985 -0.001436884 0.005409557 0.162037863 0.030044547 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1494.11668102852 -1494.11670055884 -0.000019530317 -1494.11636516324 0.000335395604 -1494.11667314934 -0.000307986099 -1494.11671018257 -0.000037033230 -1494.11671105646 -0.000000873899 -1494.11671109236 -0.000000035890 -1494.11671109940 -0.000000007045 -1494.11671110163 -0.000000002231 -1494.11671110167 -0.000000000035 -1494.11671110174 -0.000000000075 -1494.11671110 11 1.488188305397e+03 -7.046771122680e+03 2.295183221802e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845643. IVT= 228220 IEndB= 228220 NGot= 2818572288 MDV= 2224822238 LenX= 2224822238 LenY= 2224753153 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O 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0.40474 1.13229 0.85962 0.93519 0.92474 1.23481 1.14324 1.08199 0.54591 0.43070 0.41298 1.13283 0.85898 0.97691 1.01511 1.05793 1.13883 1.06599 0.39173 0.49110 0.45295 1.13288 0.85892 0.98294 1.01556 1.27532 0.96468 1.00924 0.53560 0.36827 0.40638 1.13277 0.85882 0.99198 0.93071 1.35287 0.94565 0.98559 0.44107 0.26052 0.30360 1.13277 0.85882 0.99173 0.93080 1.14770 1.08512 1.05165 0.33091 0.33653 0.33970 1.15962 0.83054 0.86492 0.77477 1.01944 1.08758 0.85499 0.14804 0.14617 0.31666 1.15997 0.82993 0.90475 0.85666 0.91700 0.99908 0.91841 0.03275 0.23837 0.23955 1.15996 0.82995 0.90292 0.85873 0.91037 0.99956 0.92754 0.03354 0.24229 0.24409 1.15967 0.83046 0.89471 0.64767 1.00071 0.95263 0.95480 0.16886 0.15629 0.21057 1.17442 0.81406 0.76830 0.36770 0.82096 0.89387 0.85203 -0.07033 -0.03022 0.06203 1.17451 0.81427 0.78411 0.58248 0.97619 0.90162 0.68630 0.19744 0.10546 0.19102 1.17439 0.81395 0.75637 0.59051 0.95152 0.84884 0.81224 0.14957 0.11488 0.15888 1.17437 0.81406 0.75227 0.54465 0.91621 0.86029 0.84075 0.03344 0.18740 0.19754 1.17441 0.81401 0.77248 0.35930 0.85628 0.87833 0.84081 -0.02029 0.04076 0.11814 1.17442 0.81401 0.75929 0.56409 0.92154 0.87024 0.80820 0.04649 0.17850 0.19435 1.17438 0.81405 0.75547 0.55372 0.94128 0.85776 0.81200 0.06370 0.13528 0.17333 1.17444 0.81399 0.77585 0.35925 0.85967 0.86871 0.83719 -0.01857 0.04804 0.10381 1.17442 0.81398 0.77207 0.36679 0.78496 0.90013 0.87878 -0.07972 -0.04478 0.04832 1.17437 0.81407 0.75510 0.55507 0.94285 0.85495 0.81508 0.05070 0.12832 0.16591 1.17440 0.81403 0.75686 0.56490 0.91592 0.86922 0.82102 0.02187 0.18159 0.19538 1.17439 0.81404 0.75559 0.56916 0.91613 0.87436 0.82306 0.05817 0.16705 0.18179 1.17438 0.81407 0.75624 0.55847 0.95112 0.85104 0.81364 0.12396 0.13007 0.16394 0.51052 0.25387 0.51001 0.24005 0.42531 0.14389 0.49743 0.15407 0.51319 0.24128 0.50957 0.22174 0.50827 0.21068 0.50738 0.20419 0.51017 0.22724 0.50563 0.20492 0.50596 0.20296 0.47456 0.15990 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 S O O O O O N N N N 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 0.954508 -0.701473 -0.582358 -0.549791 -0.203580 -0.205730 -0.202725 -0.096463 -0.108954 0.023625 0.347180 -0.413397 -0.371147 -0.320971 0.165757 -0.331121 -0.280979 0.177612 0.385047 -0.256406 -0.315175 -0.333732 -0.336930 0.235604 0.249942 0.430804 0.348498 0.245534 0.268691 0.281051 0.288430 0.262587 0.289449 0.291077 0.365537 0.00000 1.91866580e+00 -2.70449783e+00 1.12347257e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8768 -6.8741 2.8556 8.8989 -188.2927 -140.7222 -137.3171 -21.2176 3.8263 -5.3944 -32.8487 14.7218 18.1269 -21.2176 3.8263 -5.3944 360.3500 -205.8263 66.2790 -70.9892 -275.5322 95.6637 -37.0931 -39.8550 26.6159 -18.9068 -24773.2767 -2081.4946 -660.4360 -548.5562 -287.5177 -823.9927 293.0052 70.2681 367.3148 -3969.2971 -3379.9647 -397.3957 69.8932 -40.8997 -70.8621 0 -1494.1167111 6.385E-9 2.675E-5 -24.4221873,10.945284,13.4769033,-15.77474,2.8447382,-4.0106186 C01 [X(C13H12N4O5S1)] 1.9186658 -2.7044978 1.1234726 @ 0.000067223 -0.000015893 -0.000067844 -0.000004778 0.000000094 0.000086404 -0.000045248 0.000005113 -0.000022933 -0.000023462 0.000005793 0.000080037 0.000011562 0.000004455 0.000010350 0.000015448 -0.000000486 -0.000002020 0.000031746 -0.000029426 -0.000026253 -0.000020816 -0.000056567 0.000046864 0.000068332 0.000050046 -0.000049858 -0.000033332 -0.000012679 -0.000018611 -0.000022940 0.000041800 -0.000028663 -0.000056811 0.000051010 -0.000003594 0.000033780 -0.000036647 0.000021963 -0.000024380 -0.000003370 0.000015096 -0.000011659 0.000036206 -0.000021836 -0.000025326 -0.000011366 -0.000001313 0.000007454 -0.000017878 0.000004455 -0.000026110 0.000001047 0.000014057 0.000017230 0.000003823 0.000002218 0.000016966 -0.000008318 0.000005459 -0.000002495 -0.000006177 -0.000013936 -0.000015624 -0.000004438 -0.000002291 -0.000006466 0.000002990 0.000007057 0.000031959 -0.000020022 0.000018115 0.000009957 0.000005893 -0.000020046 -0.000018811 -0.000051979 0.000017113 -0.000007922 0.000017487 -0.000002513 0.000004861 0.000001913 -0.000014263 0.000006823 0.000007138 0.000005411 -0.000000524 -0.000003308 -0.000000686 0.000001061 0.000000554 0.000001487 0.000000236 -0.000003224 -0.000003958 -0.000000298 0.000000137 -0.000000263 -0.000001458 -0.000004723 -0.000006335 0.000023822 0.000051002 -0.000028871 324.2278999999998 AuxInfo=1/0/N:12,13,14,16,17,20,21,22,23,11,15,18,19,7,8,9,10,5,6;3,4,1;2/E:(2,3)(4,5)(6,7)(8,9)(18,19);(1,2);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,18.1,19.1;1.1,2.1;/rA:35SOO1O1O1O1N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;;;;;s8;s5s6;s7;s7;s11;s11;s8;s13s15;s14s15;s9;s10;s18;s18;s19s20;s19s21;s12;s12;s2;s13;s14;s16;s17;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000117940 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H12N4O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.2278999999998 0 1 AuxInfo=1/0/N:12,13,14,16,17,20,21,22,23,11,15,18,19,7,8,9,10,5,6;3,4,1;2/E:(2,3)(4,5)(6,7)(8,9)(18,19);(1,2);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,18.1,19.1;1.1,2.1;/rA:35SOO1O1O1O1N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;;;;;s8;s5s6;s7;s7;s11;s11;s8;s13s15;s14s15;s9;s10;s18;s18;s19s20;s19s21;s12;s12;s2;s13;s14;s16;s17;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21699.inp" -scrdir="/scratch/" chk=000117940-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 000117940 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 32 16 16 16 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000184 0.000042 0.229310 0.029209 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.578755e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1769.2829143184 262 612 262 87 87 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 35 35 35 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 0 324.2278999999998 AuxInfo=1/0/N:12,13,14,16,17,20,21,22,23,11,15,18,19,7,8,9,10,5,6;3,4,1;2/E:(2,3)(4,5)(6,7)(8,9)(18,19);(1,2);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,18.1,19.1;1.1,2.1;/rA:35SOO1O1O1O1N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;;;;;s8;s5s6;s7;s7;s11;s11;s8;s13s15;s14s15;s9;s10;s18;s18;s19s20;s19s21;s12;s12;s2;s13;s14;s16;s17;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.407682 0.000000 1.626276 3.085091 0.000000 1.621629 3.016710 2.703303 0.000000 14.061431 14.168655 12.699187 13.995855 0.000000 14.858106 14.601107 13.540667 14.839262 2.282337 0.000000 4.266656 2.611151 3.869589 5.075253 12.626729 12.806059 0.000000 7.729451 7.393572 6.447211 7.942903 6.950980 7.280112 5.675967 0.000000 8.885685 8.321339 7.657218 9.080114 6.438049 6.395568 6.410864 1.310584 0.000000 13.856463 13.750260 12.516620 13.829095 1.291683 1.291822 12.062104 6.427181 5.709401 0.000000 4.811405 3.615245 4.011915 5.452294 11.197091 11.387633 1.431803 4.246149 4.996185 10.631933 0.000000 5.172381 3.338469 4.890138 6.115908 13.429240 13.458236 1.303047 6.518659 7.102484 12.790865 2.405039 0.000000 4.266093 3.816732 3.143193 4.839110 10.536324 10.996670 2.440476 3.716782 4.760020 10.116351 1.419785 3.585522 0.000000 6.214320 4.851863 5.399935 6.740343 10.592865 10.527903 2.496909 3.784548 4.184970 9.893594 1.427479 2.989710 2.473054 0.000000 6.643302 6.081871 5.445328 6.972096 8.377094 8.622695 4.252741 1.428370 2.305578 7.822408 2.821455 5.101888 2.457761 2.443967 0.000000 5.358423 5.148557 4.082046 5.738143 9.135012 9.656786 3.728139 2.406890 3.576570 8.742065 2.435542 4.781751 1.406662 2.828634 1.421085 0.000000 7.004956 5.952882 5.993632 7.405450 9.209964 9.131036 3.769586 2.529956 2.787590 8.494436 2.450327 4.358835 2.852200 1.400613 1.426837 2.465776 0.000000 10.007418 9.621458 8.724183 10.125478 5.016303 5.018632 7.803544 2.302790 1.432882 4.280695 6.378692 8.519998 6.004333 5.616754 3.604725 4.709206 4.220244 0.000000 12.491043 12.307597 11.162776 12.504144 2.380313 2.380609 10.584077 4.967995 4.226026 1.483821 9.154889 11.309674 8.672911 8.410614 6.351107 7.312757 7.011905 2.796875 0.000000 10.094454 10.041822 8.746941 10.151680 4.177008 4.807911 8.453633 2.782623 2.534276 3.780288 7.025945 9.288466 6.378156 6.504124 4.210991 4.986593 5.159255 1.426127 2.428109 0.000000 11.259071 10.688649 10.017015 11.371507 4.800384 4.176975 8.737919 3.573092 2.406809 3.775485 7.346677 9.331302 7.166343 6.385689 4.712264 5.952000 5.001047 1.421160 2.420663 2.467903 0.000000 11.398970 11.419281 10.042260 11.404670 2.775195 3.655806 9.855489 4.182133 3.792305 2.497969 8.427215 10.679229 7.768388 7.873265 5.610116 6.370891 6.509568 2.447339 1.416600 1.402384 2.837654 0.000000 12.450249 11.998796 11.174411 12.511195 3.651108 2.771955 10.106159 4.753133 3.715225 2.493564 8.702483 10.721372 8.434947 7.780611 6.002666 7.159833 6.390096 2.453390 1.412499 2.849645 1.405860 2.477739 0.000000 6.153267 4.425955 5.689365 7.125038 13.159087 13.055425 2.118555 6.383269 6.814724 12.456539 2.704154 1.102424 3.969790 2.823287 5.025236 4.958641 4.109104 8.223216 10.984988 9.090025 8.924374 10.452887 10.313298 0.000000 5.156762 3.181444 5.181305 6.138752 14.504477 14.544539 2.064579 7.577109 8.181834 13.874987 3.387731 1.096751 4.458384 4.046049 6.153692 5.740592 5.429816 9.600804 12.392979 10.353695 10.412077 11.748351 11.804647 1.887896 0.000000 2.996195 1.058547 3.126947 3.723323 13.446562 13.791653 1.556971 6.575336 7.450053 12.975513 2.607939 2.422045 3.017165 3.836873 5.213365 4.387723 4.985673 8.787245 11.516254 9.286810 9.816547 10.679672 11.149844 3.471815 2.533853 0.000000 3.262453 3.292728 2.046308 3.959057 11.206100 11.825702 2.660461 4.587920 5.724573 10.882305 2.190839 3.842657 1.098447 3.469290 3.455674 2.181255 3.950614 6.890385 9.470556 7.107466 8.118103 8.468078 9.340411 4.426418 4.521142 2.710169 0.000000 6.820670 5.142697 6.178982 7.363324 11.308697 11.055082 2.737604 4.689845 4.872458 10.522971 2.189808 2.796594 3.461505 1.096205 3.440805 3.924197 2.168305 6.293595 9.051269 7.313744 6.878558 8.645522 8.284343 2.426626 3.766627 4.134220 4.369370 0.000000 5.433031 5.678438 4.047832 5.719558 8.721819 9.493268 4.617098 2.574564 3.876290 8.477342 3.436492 5.720224 2.179629 3.922527 2.168284 1.094248 3.447263 4.747178 7.115150 4.701751 6.104040 6.018033 7.176260 5.952853 6.625873 5.053378 2.525404 5.018095 0.000000 8.078108 6.919396 7.087288 8.434954 8.862490 8.532945 4.673896 2.776953 2.493135 8.025787 3.453507 5.091166 3.945633 2.182309 2.176434 3.448042 1.093900 3.858237 6.564431 5.021716 4.356283 6.276685 5.761970 4.680774 6.146951 5.945080 5.044080 2.522571 4.335093 0.000000 9.241883 9.384454 7.868868 9.298402 4.856062 5.789020 7.968702 2.487101 2.780104 4.676241 6.567576 8.888586 5.741240 6.260399 3.842318 4.334863 5.013077 2.175193 3.432779 1.093448 3.448942 2.181705 3.942706 8.789354 9.926437 8.685068 6.355796 7.176461 3.866296 5.111050 0.000000 11.355488 10.558341 10.180826 11.507976 5.783775 4.858745 8.483365 3.868370 2.567158 4.673575 7.150598 8.960182 7.184525 6.035477 4.749400 6.104238 4.716042 2.166006 3.426473 3.446953 1.094116 3.931240 2.184172 8.479180 10.026291 9.647496 8.204674 6.369178 6.441163 3.886743 4.332421 0.000000 11.680941 11.909843 10.306325 11.645837 2.423157 3.970944 10.496452 4.890460 4.711273 2.688288 9.083605 11.379708 8.291032 8.658934 6.305112 6.884598 7.333028 3.452682 2.170375 2.186864 3.930145 1.093147 3.453477 11.210240 12.432997 11.225654 8.885898 9.493661 6.374507 7.203255 2.549810 5.023987 0.000000 13.422326 12.861827 12.170210 13.482655 3.971599 2.424950 10.898940 5.726111 4.597595 2.689180 9.520542 11.441999 9.355684 8.504613 6.903123 8.123274 7.140561 3.456803 2.170342 3.941788 2.191441 3.456384 1.092667 10.974806 12.519030 11.992469 10.296724 8.905658 8.203318 6.400333 5.035044 2.554330 4.335452 0.000000 2.801645 0.987825 3.624499 2.848853 14.209373 14.623405 3.147585 7.541397 8.431169 13.786394 3.994263 3.934093 4.185620 5.106525 6.277381 5.408179 6.143211 9.706799 12.357066 10.131621 10.747783 11.488965 12.042522 5.002419 3.800415 1.703729 3.749211 5.368924 5.920822 7.063381 9.495795 10.612608 11.981413 12.891278 0.000000 C13H12N4O5S 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 0 324.2278999999998 AuxInfo=1/0/N:12,13,14,16,17,20,21,22,23,11,15,18,19,7,8,9,10,5,6;3,4,1;2/E:(2,3)(4,5)(6,7)(8,9)(18,19);(1,2);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,18.1,19.1;1.1,2.1;/rA:35SOO1O1O1O1N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;;;;;s8;s5s6;s7;s7;s11;s11;s8;s13s15;s14s15;s9;s10;s18;s18;s19s20;s19s21;s12;s12;s2;s13;s14;s16;s17;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5669864 0.0587516 0.0541174 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= 13861 NPrTT= 71394 LenC2= 10004 LenP2D= 31262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.32D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 236 236 236 236 236 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1493.34977614250 -1493.03452991194 0.315246230567 -1479.08552573972 13.949004172220 -1492.50567593050 -13.420150190783 -1488.12697031104 4.378705619462 -1491.98733613020 -3.860365819165 -1493.97543814336 -1.988102013162 -1493.93312429646 0.042313846900 -1493.97367598126 -0.040551684797 -1494.04862611386 -0.074950132602 -1494.10423853003 -0.055612416169 -1494.11173851118 -0.007499981150 -1494.11590520295 -0.004166691766 -1494.11652952576 -0.000624322808 -1494.11658952953 -0.000060003775 -1494.11660237691 -0.000012847384 -1494.11670014011 -0.000097763199 -1494.11669671380 0.000003426315 -1494.11670098534 -0.000004271541 -1494.11668968446 0.000011300881 -1494.11670396061 -0.000014276156 -1494.11670481161 -0.000000850998 -1494.11670486918 -0.000000057565 -1494.11670488327 -0.000000014096 -1494.11670488445 -0.000000001175 -1494.11670488458 -0.000000000133 -1494.11670488459 -0.000000000007 -1494.11670488 27 1.488188375181e+03 -7.046771477264e+03 2.295183482880e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228124 IEndB= 228124 NGot= 402653184 MDV= 402510607 LenX= 402510607 LenY= 402441522 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652568 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= 610000000 NMat= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 2.76D+03 3.97D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 7.01D+02 8.23D+00. 105 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 3.01D+00 4.03D-01. 105 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 3.80D-03 8.55D-03. 98 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 1.28D-06 1.30D-04. 26 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 1.80D-10 1.22D-06. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 2.50D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 547 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 301.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 565.709 -59.060 229.382 6.074 8.533 109.242 1117.392 -100.564 560.570 -7.351 20.848 273.041 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3242.100S 2017-08-25T23:09:52.000+02:00 -88.24205 -18.80673 -18.80658 -18.78226 -18.78182 -18.77489 -14.21740 -14.07359 -14.06928 -14.06758 -9.99517 -9.98892 -9.98554 -9.97448 -9.96878 -9.95054 -9.95014 -9.95002 -9.94682 -9.94372 -9.94355 -9.94015 -9.93482 -7.83562 -5.85645 -5.85380 -5.84958 -1.11566 -0.97142 -0.97002 -0.96045 -0.92727 -0.90926 -0.88484 -0.83385 -0.81401 -0.77251 -0.73117 -0.72012 -0.71581 -0.68623 -0.63789 -0.60482 -0.59327 -0.58772 -0.58356 -0.55450 -0.53869 -0.51708 -0.51037 -0.49876 -0.48460 -0.47510 -0.46701 -0.45492 -0.44399 -0.43305 -0.42850 -0.42622 -0.41572 -0.41434 -0.41086 -0.40523 -0.39776 -0.38995 -0.38632 -0.37979 -0.37194 -0.36229 -0.35388 -0.34126 -0.33450 -0.33151 -0.32871 -0.28774 -0.27654 -0.27106 -0.26663 -0.26619 -0.26371 -0.26334 -0.26306 -0.24619 -0.24455 -0.23841 -0.23508 -0.20898 -0.16161 -0.15072 -0.13393 -0.11526 -0.07519 -0.07190 -0.04729 -0.02501 -0.01794 0.00866 0.04577 0.04900 0.06783 0.07105 0.07921 0.08048 0.09344 0.10293 0.11793 0.12129 0.12746 0.13196 0.13425 0.13720 0.14344 0.15397 0.16249 0.17057 0.17818 0.18019 0.19329 0.19855 0.20287 0.21971 0.22796 0.24183 0.24344 0.25390 0.26120 0.26735 0.27172 0.28920 0.29555 0.30129 0.30247 0.30362 0.30709 0.31465 0.31649 0.32363 0.32514 0.32753 0.33239 0.33619 0.34328 0.35718 0.35992 0.36540 0.37373 0.37740 0.38428 0.38673 0.39114 0.39473 0.39575 0.40220 0.40876 0.41350 0.41873 0.43032 0.43897 0.44689 0.45722 0.46438 0.47234 0.47515 0.49205 0.50866 0.51243 0.52458 0.53139 0.53490 0.55638 0.56572 0.57934 0.58279 0.58453 0.58900 0.58990 0.59391 0.60846 0.61212 0.62152 0.62509 0.63509 0.63849 0.65307 0.66284 0.67216 0.67364 0.70471 0.70893 0.71257 0.72908 0.73871 0.74470 0.77908 0.79204 0.80216 0.81831 0.82124 0.84416 0.86870 0.87732 0.88535 0.89176 0.90512 0.92204 0.92741 0.93910 0.94630 0.98076 0.98894 1.01199 1.02076 1.03319 1.04347 1.06748 1.08160 1.08581 1.12296 1.16899 1.17873 1.20307 1.22660 1.29231 1.29826 1.34193 1.34683 1.36166 1.43020 1.43454 1.48632 1.51441 1.53067 1.54597 1.69922 1.73767 4.99769 5.03034 5.04352 7.08082 22.22885 22.24936 22.42067 22.50242 22.51844 22.53586 22.54398 22.58787 22.59614 22.67350 22.68251 22.73293 22.74879 31.33496 31.44372 31.47445 31.56670 41.35590 41.39233 41.44093 41.50551 41.54800 191.26623 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 S O O O O O N N N N 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 0.954584 -0.701504 -0.582390 -0.549818 -0.203588 -0.205741 -0.202711 -0.096502 -0.108983 0.023609 0.347195 -0.413393 -0.371081 -0.320989 0.165793 -0.331080 -0.281015 0.177654 0.385048 -0.256426 -0.315151 -0.333717 -0.336915 0.235605 0.249940 0.430798 0.348463 0.245507 0.268673 0.281057 0.288443 0.262581 0.289457 0.291055 0.365543 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 S O O O O O N N N N C C C C C C C C C C C C C 0.954584 0.094838 -0.582390 -0.549818 -0.203588 -0.205741 -0.202711 -0.096502 -0.108983 0.023609 0.347195 0.072152 -0.022618 -0.075483 0.165793 -0.062406 0.000042 0.177654 0.385048 0.032017 -0.052570 -0.044261 -0.045861 0.00000 -1.80802989e+00 2.99533362e+00 -1.31908502e-01 5.65708721e+02 -5.90602044e+01 2.29382231e+02 6.07403005e+00 8.53270845e+00 1.09241707e+02 -6.4386 -0.0023 -0.0020 0.0010 1.2977 4.2413 15.3958 18.5211 28.5858 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2666 18.4316 28.5606 29.7035 43.2651 55.0022 62.3485 66.8137 77.5957 94.2980 105.5327 135.0205 144.4995 164.5910 179.8475 199.5868 206.8664 217.2129 260.5511 292.7657 318.2293 325.9940 364.0527 381.9095 386.2257 412.7149 417.0609 435.3579 472.0727 488.0452 506.1020 530.3662 539.6524 579.2687 619.6276 631.9988 656.2661 663.4477 666.2685 692.9814 747.0627 752.9906 773.5134 783.0188 827.1716 844.8774 850.3312 853.2503 883.3200 897.1831 899.8098 922.0802 985.4235 994.8300 995.4870 996.8509 1011.0609 1025.2688 1047.7702 1089.4028 1101.0171 1115.1915 1135.6921 1137.2548 1157.2317 1162.1901 1188.0539 1213.0995 1218.8064 1239.3706 1284.6659 1307.6224 1343.8509 1363.2110 1378.3295 1407.6605 1422.0547 1431.2907 1459.4455 1464.0358 1482.0791 1564.0656 1584.4877 1590.9926 1593.2905 1601.3781 1622.6332 2388.4654 3037.1980 3088.4381 3135.4220 3165.4791 3169.3477 3169.5926 3171.0901 3172.1257 3187.0853 3190.6756 3644.9151 5.9398 10.4115 9.3901 11.4359 5.7139 7.4704 6.6497 5.8254 5.1792 11.5916 7.2128 5.5065 6.2449 8.7291 9.2327 6.1264 7.9519 4.7380 4.8449 5.3386 6.6779 5.6786 3.5515 7.3390 7.9258 2.9877 3.0813 1.4252 4.7644 5.0588 4.3666 5.9725 3.4104 3.8259 6.9390 5.7901 5.5933 1.3100 3.1866 1.7233 4.1076 5.5258 2.7866 6.5815 6.5213 1.3716 15.8317 1.2464 1.5690 1.5305 7.1056 15.6313 1.3477 2.7985 2.7823 1.3618 1.3454 1.3036 1.3497 3.4102 1.3029 1.3792 2.0963 1.0727 1.4411 1.8978 1.7948 5.7317 1.9809 3.2821 1.3051 1.4083 6.4282 8.3747 6.7278 10.3628 4.1116 3.7114 1.5892 1.8528 2.0406 6.6383 7.6435 1.0760 5.6292 6.6128 5.0184 1.0759 1.0609 1.0974 1.0893 1.0898 1.0886 1.0934 1.1028 1.1054 1.0963 1.0967 1.0660 0.0008 0.0021 0.0045 0.0059 0.0063 0.0133 0.0152 0.0153 0.0184 0.0607 0.0473 0.0591 0.0768 0.1393 0.1759 0.1438 0.2005 0.1317 0.1938 0.2696 0.3984 0.3556 0.2773 0.6307 0.6966 0.2998 0.3158 0.1592 0.6256 0.7099 0.6590 0.9898 0.5852 0.7564 1.5697 1.3626 1.4193 0.3397 0.8334 0.4876 1.3507 1.8460 0.9823 2.3775 2.6289 0.5769 6.7446 0.5346 0.7213 0.7259 3.3896 7.8304 0.7711 1.6318 1.6245 0.7973 0.8103 0.8073 0.8730 2.3845 0.9306 1.0106 1.5931 0.8174 1.1370 1.5103 1.4926 4.9697 1.7338 2.9704 1.2690 1.4188 6.8398 9.1695 7.5306 12.0982 4.8989 4.4796 1.9943 2.3398 2.6409 9.5679 11.3062 1.6047 8.4195 9.9914 7.7849 3.6161 5.7662 6.1671 6.3095 6.4336 6.4423 6.4719 6.5339 6.5536 6.5611 6.5784 8.3445 0.3538 1.3847 0.6588 2.2519 0.4649 1.6376 1.5494 0.2426 4.1755 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