Gaussian 09 GINC-KIMIK2021 CBGUSER 000194597 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 272.2409999999998 1 1 AuxInfo=1/0/N:14,20,12,19,18,17,15,7,13,8,16,9,10,11,5,6,3,4,2,1/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:37SONNN2N2CC3C3C3C3CC3CC3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s1s8;s4s5s9;s10;s1s3;s8;s6s9;s4s6;s2s12;s4;s5s18;s16;s7;s7;s12;s12;s13;s14;s14;s14;s15;s17;s17;s18;s19;s20;s20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16445.inp" -scrdir="/scratch/" chk=000194597.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000194597 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 12 12 12 13 14 14 14 15 16 17 17 18 18 19 20 20 20 10 13 17 37 7 8 13 11 16 18 11 19 15 16 9 21 22 10 14 11 15 12 17 23 24 25 26 27 28 29 20 30 31 19 32 33 34 35 36 1.7307 1.7012 1.4303 0.9822 1.4955 1.4285 1.3525 1.4455 1.4203 1.4133 1.3529 1.403 1.39 1.3286 1.4969 1.1246 1.1176 1.3785 1.4729 1.4367 1.3777 1.4784 1.5427 1.1193 1.1126 1.1078 1.1209 1.1013 1.1016 1.0997 1.4807 1.1046 1.1079 1.3912 1.0755 1.0819 1.1045 1.1035 1.1106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 10 17 7 7 8 11 11 16 11 15 3 3 3 9 9 21 3 3 10 7 7 11 1 1 8 4 4 5 10 10 10 17 17 23 1 1 3 8 8 8 26 26 27 6 6 9 4 4 6 2 2 2 12 12 30 4 4 19 5 5 18 16 16 16 34 34 35 1 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 13 37 8 13 13 16 18 18 19 16 9 21 22 21 22 22 10 14 14 11 15 15 8 12 12 5 9 9 17 23 24 23 24 24 3 25 25 26 27 28 27 28 28 9 29 29 6 20 20 12 30 31 30 31 31 19 32 32 18 33 33 34 35 36 35 36 36 92.4076 111.1478 123.8601 122.3842 113.7354 120.6022 106.2526 133.1449 106.303 121.3281 111.2097 108.648 109.2994 109.5378 111.8722 106.0995 111.4345 120.7154 127.85 118.7729 123.4456 117.7063 110.8406 120.0209 129.1385 110.0387 117.6767 132.2847 112.681 109.383 111.868 108.6914 109.4633 104.3834 111.5706 124.4318 123.9642 110.8822 113.4301 112.9659 104.53 106.0005 108.439 123.2546 113.4968 123.2427 119.4155 118.7535 121.8311 109.6922 110.2677 103.3792 111.3565 112.541 109.3229 106.1557 123.148 130.6963 111.2455 120.5068 128.2473 112.3189 112.5623 111.4106 107.6046 106.1758 106.3652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 13 13 10 10 37 37 37 8 8 8 13 13 13 7 7 13 13 7 7 8 8 16 16 18 18 11 11 18 18 11 11 16 16 19 19 11 11 16 16 15 15 3 3 21 21 22 22 3 3 14 14 3 3 3 10 10 10 7 7 15 15 7 7 11 11 1 1 1 8 8 8 10 10 10 23 23 23 24 24 24 4 4 4 6 6 6 4 4 32 32 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 10 10 13 13 17 17 17 7 7 7 7 7 7 8 8 8 8 13 13 13 13 11 11 11 11 16 16 16 16 18 18 18 18 11 11 19 19 15 15 16 16 9 9 9 9 9 9 10 10 10 10 14 14 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 19 19 19 19 8 12 3 25 12 30 31 9 21 22 9 21 22 10 14 10 14 1 25 1 25 5 9 5 9 6 20 6 20 19 32 19 32 4 9 18 33 9 29 4 20 11 15 11 15 11 15 1 12 1 12 26 27 28 26 27 28 4 5 4 5 6 29 6 29 17 23 24 17 23 24 2 30 31 2 30 31 2 30 31 34 35 36 34 35 36 5 33 5 33 -0.4777 179.4218 -0.1938 177.772 86.1652 -36.8241 -153.5936 92.978 -146.3871 -31.029 -85.282 35.353 150.7111 -179.5718 0.5179 -1.177 178.9127 179.229 1.2519 0.8074 -177.1696 -179.154 0.8526 0.672 -179.3214 0.3229 -179.6385 -179.4481 0.5905 -0.382 179.5539 179.4127 -0.6515 -0.67 179.3221 0.4308 -179.3538 0.5431 -178.5995 -1.0309 178.9293 69.0587 -114.1722 -51.0507 125.7185 -168.4072 8.3619 0.9913 -178.8965 -179.1064 1.0059 -166.6387 -49.3815 74.539 13.467 130.7243 -105.3553 175.6492 -4.3424 -1.306 178.7024 -176.1278 2.932 0.6735 179.7333 115.1214 -123.8656 -8.7177 -64.9998 56.0132 171.1611 88.9742 -148.682 -25.5226 -32.4327 89.9111 -146.9296 -145.8668 -23.523 99.6364 61.4312 -60.2102 -179.5932 -118.5293 119.8294 0.4463 -0.0137 179.75 -179.9429 -0.1792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 63305 LenC2= 11043 LenP2D= 35042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.07D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00302 0.00339 0.00448 0.00630 0.01022 0.01122 0.01359 0.01405 0.01497 0.01541 0.01559 0.01666 0.01727 0.01859 0.01960 0.01991 0.02058 0.02169 0.02250 0.02902 0.03880 0.04150 0.04582 0.05312 0.05402 0.05852 0.06095 0.06211 0.06847 0.07199 0.07339 0.07506 0.07586 0.09742 0.10202 0.11238 0.12972 0.13522 0.13711 0.14125 0.15266 0.15908 0.15990 0.15999 0.16003 0.16011 0.16025 0.16092 0.16133 0.16587 0.20316 0.21852 0.22800 0.23046 0.23508 0.23760 0.23958 0.24399 0.24771 0.25031 0.25071 0.25133 0.25844 0.26110 0.27364 0.30869 0.31278 0.31540 0.31776 0.32040 0.32167 0.32546 0.32624 0.32904 0.33062 0.33186 0.33266 0.33476 0.33503 0.33540 0.33733 0.34036 0.34145 0.34532 0.34940 0.35402 0.35854 0.36710 0.37853 0.40294 0.41025 0.41084 0.41302 0.42922 0.43725 0.45245 0.46107 0.48420 0.51043 0.51721 0.52358 0.57205 0.58253 0.61659 RFO step: Lambda=-1.12402073D-07. 1 2 3 0.00169391 0.00000102 0.00000000 0.00000069 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.44072 3.30179 2.77264 1.86936 2.85512 2.69573 2.54957 2.70403 2.65868 2.65122 2.56831 2.64450 2.62116 2.52191 2.85965 2.08604 2.07735 2.61947 2.83793 2.69740 2.64082 2.84287 2.91808 2.08787 2.08823 2.08151 2.07659 2.08723 2.08976 2.06968 2.83280 2.09439 2.09690 2.64230 2.05058 2.05497 2.09107 2.09073 2.07559 1.57238 1.92684 2.16221 2.10043 2.02054 2.11401 1.86109 2.30808 1.83848 2.09608 1.98601 1.85701 1.87471 1.92037 1.93182 1.89005 1.94858 2.11653 2.21807 2.08946 2.15026 2.04072 1.92792 2.09217 2.26294 1.93148 2.06144 2.29012 1.98034 1.90774 1.92601 1.88852 1.89384 1.86343 1.95526 2.20451 2.11971 1.90918 1.94091 1.95354 1.85270 1.90535 1.89918 2.15869 2.00704 2.11731 2.09515 2.06589 2.12214 1.85468 1.94477 1.94011 1.89273 1.92946 1.90141 1.84665 2.14553 2.29100 1.94704 2.11420 2.22195 1.94273 1.94496 1.89985 1.87533 1.89811 1.90195 -0.00856 -3.13261 0.00066 3.05037 3.01943 0.96096 -1.16355 1.88050 -2.28514 -0.26411 -1.26632 0.85122 2.87226 3.12229 -0.01841 -0.01429 3.12819 -3.12930 0.09907 0.00747 -3.04734 -3.13395 0.02391 0.00870 -3.11663 -0.01415 3.13114 3.12608 -0.01182 -0.00518 3.13338 3.13763 -0.00700 -0.00834 3.11419 0.00504 -3.13400 0.01774 -3.10546 -0.00653 3.13124 1.25459 -1.96911 -0.82726 2.23221 -2.91558 0.14390 0.01393 3.13577 -3.12861 -0.00678 -2.97237 -0.93160 1.19677 0.17026 2.21103 -1.94379 3.05148 -0.06988 -0.01305 -3.13442 -3.06885 0.05323 -0.00723 3.11484 1.63569 -2.53811 -0.49387 -1.48455 0.62483 2.66908 1.09732 -3.09323 -1.00976 -1.02285 1.06978 -3.12994 -3.03850 -0.94587 1.13759 1.06426 -1.02892 -3.12699 -2.07357 2.11643 0.01836 0.00023 3.13908 -3.13797 0.00088 0.00001 0.00002 0.00002 -0.00003 0.00005 -0.00003 0.00006 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00003 -0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00003 -0.00007 -0.00020 0.00027 -0.00034 0.00035 0.00002 0.00012 -0.00012 -0.00001 0.00003 0.00003 -0.00006 -0.00009 0.00003 0.00006 -0.00005 0.00018 -0.00014 -0.00012 0.00006 -0.00002 -0.00004 -0.00018 0.00008 -0.00023 0.00035 0.00001 -0.00004 0.00000 0.00005 0.00002 0.00001 -0.00003 -0.00007 -0.00011 -0.00001 0.00027 0.00005 -0.00011 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00002 0.00001 -0.00002 -0.00002 -0.00076 -0.00033 0.00067 -0.00037 -0.00022 -0.00043 -0.00020 -0.00166 -0.00179 -0.00179 -0.00130 -0.00142 -0.00142 0.00017 0.00015 -0.00018 -0.00021 -0.00076 0.00021 -0.00042 0.00055 0.00024 0.00000 0.00021 -0.00003 -0.00018 0.00023 -0.00014 0.00027 -0.00012 0.00008 -0.00016 0.00005 -0.00020 0.00008 0.00012 0.00018 -0.00002 -0.00020 0.00019 -0.00024 0.00072 0.00108 0.00093 0.00128 0.00070 0.00105 0.00067 0.00018 0.00070 0.00021 0.00172 0.00130 0.00125 0.00169 0.00128 0.00122 0.00051 0.00021 0.00016 -0.00014 -0.00049 -0.00029 -0.00016 0.00004 -0.00134 -0.00145 -0.00157 -0.00082 -0.00092 -0.00104 0.00035 0.00032 0.00038 0.00041 0.00038 0.00044 0.00051 0.00048 0.00054 -0.00009 -0.00013 -0.00011 0.00033 0.00029 0.00031 0.00001 -0.00006 -0.00022 -0.00029 3.44048 3.30200 2.77268 1.86928 2.85523 2.69571 2.54965 2.70402 2.65863 2.65121 2.56830 2.64449 2.62117 2.52196 2.85963 2.08599 2.07739 2.61944 2.83794 2.69735 2.64084 2.84293 2.91811 2.08783 2.08824 2.08139 2.07665 2.08729 2.08964 2.06968 2.83279 2.09437 2.09692 2.64232 2.05060 2.05498 2.09108 2.09073 2.07559 1.57238 1.92702 2.16220 2.10037 2.02060 2.11399 1.86108 2.30812 1.83846 2.09608 1.98573 1.85696 1.87469 1.92043 1.93208 1.89008 1.94850 2.11634 2.21835 2.08911 2.15061 2.04074 1.92804 2.09205 2.26292 1.93151 2.06147 2.29007 1.98025 1.90777 1.92607 1.88847 1.89402 1.86329 1.95514 2.20457 2.11969 1.90914 1.94073 1.95362 1.85247 1.90570 1.89919 2.15864 2.00704 2.11735 2.09517 2.06590 2.12211 1.85460 1.94466 1.94010 1.89300 1.92951 1.90130 1.84664 2.14555 2.29099 1.94705 2.11419 2.22194 1.94275 1.94499 1.89983 1.87534 1.89809 1.90193 -0.00932 -3.13294 0.00132 3.05000 3.01921 0.96053 -1.16375 1.87884 -2.28694 -0.26590 -1.26762 0.84979 2.87083 3.12246 -0.01827 -0.01447 3.12798 -3.13007 0.09928 0.00704 -3.04679 -3.13371 0.02391 0.00890 -3.11666 -0.01433 3.13137 3.12594 -0.01155 -0.00530 3.13346 3.13748 -0.00695 -0.00853 3.11427 0.00516 -3.13382 0.01772 -3.10566 -0.00635 3.13100 1.25532 -1.96803 -0.82633 2.23350 -2.91489 0.14495 0.01460 3.13595 -3.12792 -0.00657 -2.97065 -0.93029 1.19802 0.17195 2.21231 -1.94257 3.05199 -0.06967 -0.01290 -3.13456 -3.06933 0.05294 -0.00739 3.11488 1.63435 -2.53956 -0.49543 -1.48537 0.62391 2.66803 1.09768 -3.09290 -1.00939 -1.02244 1.07017 -3.12950 -3.03799 -0.94539 1.13813 1.06418 -1.02905 -3.12710 -2.07324 2.11672 0.01867 0.00024 3.13902 -3.13820 0.00059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000016 0.005825 0.001694 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.397529e-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 R37 R38 R39 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 12 12 12 13 14 14 14 15 16 17 17 18 18 19 20 20 20 10 13 17 37 7 8 13 11 16 18 11 19 15 16 9 21 22 10 14 11 15 12 17 23 24 25 26 27 28 29 20 30 31 19 32 33 34 35 36 1.8208 1.7472 1.4672 0.9892 1.5109 1.4265 1.3492 1.4309 1.4069 1.403 1.3591 1.3994 1.3871 1.3345 1.5133 1.1039 1.0993 1.3862 1.5018 1.4274 1.3975 1.5044 1.5442 1.1049 1.105 1.1015 1.0989 1.1045 1.1059 1.0952 1.4991 1.1083 1.1096 1.3982 1.0851 1.0874 1.1065 1.1064 1.0984 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 10 17 7 7 8 11 11 16 11 15 3 3 3 9 9 21 3 3 10 7 7 11 1 1 8 4 4 5 10 10 10 17 17 23 1 1 3 8 8 8 26 26 27 6 6 9 4 4 6 2 2 2 12 12 30 4 4 19 5 5 18 16 16 16 34 34 35 1 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 13 37 8 13 13 16 18 18 19 16 9 21 22 21 22 22 10 14 14 11 15 15 8 12 12 5 9 9 17 23 24 23 24 24 3 25 25 26 27 28 27 28 28 9 29 29 6 20 20 12 30 31 30 31 31 19 32 32 18 33 33 34 35 36 35 36 36 90.0906 110.3998 123.8856 120.3457 115.7682 121.1241 106.6325 132.2434 105.3373 120.0963 113.7897 106.3987 107.413 110.0291 110.6853 108.2921 111.6452 121.2684 127.0863 119.7172 123.2006 116.9247 110.4616 119.8724 129.6567 110.6656 118.1116 131.2145 113.4653 109.3055 110.3522 108.2042 108.5088 106.7665 112.0284 126.3093 121.4504 109.3879 111.2059 111.9296 106.1517 109.1685 108.815 123.6836 114.9951 121.3127 120.0433 118.3667 121.5897 106.2651 111.4273 111.1601 108.4456 110.5499 108.943 105.8052 122.9297 131.2648 111.557 121.1345 127.3083 111.31 111.4381 108.8534 107.4486 108.7538 108.9734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 13 13 10 10 37 37 37 8 8 8 13 13 13 7 7 13 13 7 7 8 8 16 16 18 18 11 11 18 18 11 11 16 16 19 19 11 11 16 16 15 15 3 3 21 21 22 22 3 3 14 14 3 3 3 10 10 10 7 7 15 15 7 7 11 11 1 1 1 8 8 8 10 10 10 23 23 23 24 24 24 4 4 4 6 6 6 4 4 32 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 10 10 13 13 17 17 17 7 7 7 7 7 7 8 8 8 8 13 13 13 13 11 11 11 11 16 16 16 16 18 18 18 18 11 11 19 19 15 15 16 16 9 9 9 9 9 9 10 10 10 10 14 14 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 19 19 19 8 12 3 25 12 30 31 9 21 22 9 21 22 10 14 10 14 1 25 1 25 5 9 5 9 6 20 6 20 19 32 19 32 4 9 18 33 9 29 4 20 11 15 11 15 11 15 1 12 1 12 26 27 28 26 27 28 4 5 4 5 6 29 6 29 17 23 24 17 23 24 2 30 31 2 30 31 2 30 31 34 35 36 34 35 36 5 33 5 -0.4903 -179.4851 0.0377 174.7732 173.0006 55.0592 -66.6662 107.7448 -130.9291 -15.1322 -72.5548 48.7713 164.5682 178.8939 -1.0551 -0.8189 179.2321 -179.2959 5.6762 0.4279 -174.6 -179.5619 1.3698 0.4984 -178.5699 -0.811 179.401 179.1109 -0.6771 -0.2967 179.5294 179.7731 -0.4008 -0.4777 178.4298 0.2888 -179.5652 1.0163 -177.9296 -0.3742 179.4068 71.883 -112.8218 -47.3987 127.8965 -167.0506 8.2446 0.7984 179.6661 -179.2562 -0.3885 -170.3044 -53.3767 68.5698 9.755 126.6827 -111.3708 174.8372 -4.0039 -0.748 -179.5891 -175.832 3.0497 -0.4145 178.4671 93.7182 -145.423 -28.2965 -85.0585 35.8003 152.9268 62.872 -177.2288 -57.8553 -58.605 61.2941 -179.3324 -174.0934 -54.1942 65.1793 60.9777 -58.9529 -179.1636 -118.8069 121.2625 1.0518 0.0133 179.8563 -179.7925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2409999999998 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8.520667 4.386335 2.162694 10.408750 3.076622 4.424164 1.106548 6.556597 6.800612 10.907196 11.156299 6.871103 9.361775 7.726209 8.923153 5.234505 11.481970 10.062851 2.686686 5.218852 0.000000 8.217768 8.774089 6.937678 2.809373 4.954888 3.215726 6.335175 7.789090 4.836882 8.501970 4.167284 9.662373 7.046381 8.151649 4.402598 2.164153 9.438101 3.059064 4.401751 1.106369 6.799550 6.895463 10.255463 10.392460 6.613725 8.854528 7.351915 8.756143 5.267197 10.472504 8.978732 2.675265 5.195558 1.784007 0.000000 8.880665 8.906149 7.162974 3.398371 5.686604 2.554990 6.300787 7.913309 4.816547 8.845126 4.595628 9.984563 7.584827 7.956383 3.940192 2.125479 9.791040 4.146744 5.445496 1.098357 6.821507 6.597851 10.405899 10.837533 7.278879 8.670961 7.022776 8.440687 4.549011 10.811925 9.517545 3.982983 6.377313 1.792298 1.794610 0.000000 5.209460 0.989220 5.289684 7.943699 7.823310 7.225422 6.242797 4.157224 6.491970 3.875026 7.271011 3.289891 5.823891 3.986143 6.495895 7.904132 2.035462 8.854921 8.760444 8.941687 7.223754 6.134904 3.499648 4.143469 6.770099 3.251721 4.019471 4.982141 6.225802 2.396468 2.462914 9.618018 9.475857 9.941847 8.881191 9.005154 0.000000 0.5651838 0.1739088 0.1544005 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= 231 231 231 231 231 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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= 12561 NPrTT= 63305 LenC2= 10964 LenP2D= 34714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.11D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 233 233 233 233 233 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1234.21329201247 -1233.74028006367 0.473011948801 -1234.30944188182 -0.569161818153 -1234.52185782291 -0.212415941090 -1234.51846009248 0.003397730436 -1234.55063042346 -0.032170330986 -1234.55196558366 -0.001335160196 -1234.55215921650 -0.000193632843 -1234.55222921274 -0.000069996238 -1234.55223697617 -0.000007763427 -1234.55229487121 -0.000057895040 -1234.55229371658 0.000001154626 -1234.55229570058 -0.000001983995 -1234.55229566191 0.000000038672 -1234.55229578244 -0.000000120536 -1234.55229578635 -0.000000003912 -1234.55229578664 -0.000000000287 -1234.55229578670 -0.000000000055 -1234.55229578669 0.000000000006 -1234.55229579 19 1.230072854975e+03 -6.215963706954e+03 2.079761587385e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.00743362e+00 -4.60738265e-01 8.14850744e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014069012 -0.046159012 0.001909485 -0.004075957 0.026463317 -0.005604053 0.008478675 -0.003313416 0.001184340 0.000865320 -0.000785932 0.000584457 0.003178172 -0.001264735 0.005430980 -0.000201691 0.005200597 -0.000886291 -0.000239802 0.005104777 0.018542471 -0.011182619 0.001104416 0.005479484 -0.001829551 -0.014038775 0.003526940 0.001285147 0.018927502 -0.001379781 -0.008880388 0.001089262 -0.008025956 0.021642374 -0.001082230 0.000035667 -0.025316627 -0.000294045 0.019764803 0.009186115 0.022404489 -0.012635434 -0.010559292 0.012264357 -0.010231799 0.009914443 -0.005924449 0.007831102 -0.002393986 -0.008097509 -0.008794525 0.003084559 0.011056924 -0.000163941 0.005975311 0.007177241 0.002573040 -0.014779753 0.006725189 -0.011520564 0.006180642 0.001846271 -0.011091949 -0.000327473 -0.009746253 -0.005119951 -0.003709189 -0.004309792 -0.004851303 -0.006181454 0.000426500 0.001356458 0.004726688 0.009131492 -0.007904753 -0.005599057 -0.006479713 0.006769222 -0.003123322 -0.001699845 0.001440797 -0.001895067 0.000556727 0.004908047 0.000716324 -0.003768905 0.002246969 0.000375658 -0.004338197 0.000510863 0.005457999 -0.006265732 0.001997211 -0.006140237 -0.001105989 -0.004008846 -0.000785734 -0.003889567 0.000144254 0.000283789 -0.003032511 0.001885698 0.001281926 -0.003634468 0.000224334 0.006167460 -0.003884428 0.005199762 0.004351585 0.003636440 -0.001327236 0.046159012 0.009052876 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1234.56977057192 -1234.56979414440 -0.000023572480 -1234.56979283239 0.000001312007 -1234.56979438637 -0.000001553979 -1234.56979441771 -0.000000031342 -1234.56979442601 -0.000000008299 -1234.56979442639 -0.000000000372 -1234.56979442645 -0.000000000063 -1234.56979442647 -0.000000000025 -1234.56979443 9 1.229654004246e+03 -6.180043928022e+03 2.062156118414e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.288126 -18.875390 -14.240473 -14.202450 -14.123053 -14.119874 -10.120926 -10.114269 -10.109291 -10.099202 -10.098599 -10.095534 -10.068579 -10.067180 -10.063422 -10.056319 -10.049063 -10.044744 -10.029632 -10.008717 -7.889670 -5.911114 -5.906230 -5.902026 -1.088313 -1.082494 -1.042300 -0.999295 -0.940587 -0.928452 -0.878686 -0.874898 -0.828170 -0.816545 -0.806789 -0.767594 -0.760999 -0.722654 -0.709123 -0.701818 -0.682872 -0.660697 -0.645242 -0.629834 -0.608369 -0.584858 -0.579123 -0.570369 -0.562848 -0.550253 -0.545611 -0.535614 -0.525360 -0.523391 -0.519961 -0.505929 -0.494649 -0.493260 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6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74112 1.22722 0.97931 1.00558 1.11034 0.87806 1.79422 1.79779 1.80225 0.21044 0.20966 0.20949 0.65774 0.70790 0.75640 0.37267 0.43950 0.68792 1.13233 0.85955 0.94082 0.91659 1.24323 1.11845 1.08203 0.46943 0.37335 0.33809 1.15934 0.83089 0.84565 0.69268 1.00639 0.99479 1.04855 0.19246 -0.00081 0.34709 1.15927 0.83089 0.84159 0.70973 1.01894 1.01076 1.05160 0.18216 0.11732 0.31073 1.15975 0.83032 0.87748 0.79436 1.04425 0.90976 0.96987 0.28855 -0.01206 0.31898 1.15975 0.83031 0.89113 0.73376 0.93340 1.07979 0.92048 0.05387 0.17240 0.23349 1.17427 0.81411 0.72966 0.78186 0.78665 0.94927 0.91860 0.04245 0.20413 0.16416 1.17444 0.81405 0.76939 0.24474 0.80710 0.92185 0.81808 -0.02769 -0.23917 0.12648 1.17429 0.81404 0.75141 0.35188 0.86704 0.91131 0.84501 -0.06716 -0.14346 0.07923 1.17448 0.81391 0.74547 0.67915 0.92251 0.78986 0.83845 0.09728 -0.01835 0.25766 1.17435 0.81388 0.76963 0.32843 0.81387 0.92905 0.83135 0.03086 -0.01406 0.15875 1.17422 0.81419 0.72399 0.67855 0.86272 0.95446 0.87624 0.14405 0.22042 0.04844 1.17444 0.81408 0.78679 0.61356 0.92272 0.86164 0.79240 0.14350 0.07455 0.18744 1.17414 0.81430 0.72344 0.72954 0.96653 0.83584 0.95168 0.25969 0.11733 0.20322 1.17439 0.81406 0.76250 0.55043 0.83647 0.96063 0.79125 0.18675 0.19115 0.19561 1.17448 0.81419 0.78542 0.27526 0.89367 0.81830 0.80680 0.00288 0.12243 0.11393 1.17444 0.81430 0.74645 0.61370 0.89037 0.80247 0.88011 0.15034 0.09624 0.11345 1.17433 0.81425 0.76179 0.44366 0.94179 0.77872 0.88892 0.15957 -0.00041 0.19746 1.17442 0.81415 0.76921 0.50981 0.81991 0.95326 0.81278 0.10981 0.15608 0.18472 1.17414 0.81433 0.72487 0.72730 0.87118 0.97109 0.91311 0.13279 0.24756 0.17344 0.50495 0.19347 0.51069 0.22491 0.50472 0.23570 0.50695 0.24694 0.47430 0.14899 0.50028 0.19396 0.50495 0.23779 0.50451 0.23990 0.51323 0.22447 0.51315 0.25416 0.51328 0.27684 0.50613 0.20620 0.50978 0.21146 0.50157 0.24486 0.50213 0.24882 0.50247 0.20710 0.48226 0.14274 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.412397 -0.473870 -0.117032 -0.232997 -0.181256 -0.008371 -0.565166 0.590734 0.416402 -0.300422 0.163893 -0.497287 -0.371121 -0.775709 -0.463247 0.192636 -0.281848 -0.160091 -0.304162 -0.749813 0.301579 0.264401 0.259585 0.246105 0.376707 0.305763 0.257257 0.255594 0.262293 0.232696 0.209888 0.287671 0.278754 0.253570 0.249050 0.290428 0.374992 1.00000 1.56358045e+00 -3.65910998e-01 -5.12141182e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9742 -0.9301 -1.3017 4.2842 -51.4534 -108.2335 -107.0332 12.2249 -4.4908 1.9905 37.4533 -19.3268 -18.1265 12.2249 -4.4908 1.9905 -7.7350 19.6384 -23.6020 -12.7760 -25.0731 -99.4941 25.8802 35.9850 15.1324 -15.1776 -5158.7690 -1472.8305 -770.3426 -33.4015 10.2557 -89.4975 144.8361 -43.3693 103.8349 -1319.0639 -1053.9173 -404.5184 36.7678 16.8266 -6.8961 0 -1234.5697944 4.902E-9 2.818E-5 27.845624,-14.3690087,-13.4766153,9.0888803,-3.3387794,1.4799062 C01 [X(C14H17N4O1S1)] 1.200595 -0.1856158 -0.3398403 @ 0.000006827 -0.000001916 -0.000078653 -0.000001461 0.000019380 -0.000046222 0.000047520 0.000062645 -0.000055617 -0.000001448 0.000012753 0.000017547 0.000004735 -0.000005246 -0.000005143 0.000008541 0.000029787 0.000001752 -0.000082851 -0.000015361 0.000033908 0.000002072 -0.000041356 -0.000020679 0.000026566 0.000019463 0.000003825 -0.000028953 0.000042944 0.000053928 -0.000026610 0.000022968 0.000006661 0.000005388 -0.000040802 -0.000017033 -0.000005507 -0.000110967 0.000075232 0.000025571 0.000032752 0.000111762 -0.000009814 0.000005349 -0.000014037 -0.000000557 -0.000039900 -0.000018630 0.000025063 -0.000023344 0.000037259 0.000004017 0.000000114 -0.000006896 0.000006887 0.000008054 0.000007060 0.000015184 0.000003147 0.000020526 0.000014826 -0.000004790 -0.000022073 0.000019725 0.000000974 0.000009951 0.000006368 -0.000008367 -0.000008809 0.000010586 0.000014150 0.000023757 0.000011012 0.000038454 -0.000008288 -0.000008523 -0.000003009 -0.000036004 -0.000017006 0.000000976 -0.000021942 -0.000015453 -0.000021779 -0.000032056 -0.000000483 0.000000674 -0.000001559 -0.000016143 -0.000004853 -0.000026277 0.000000743 -0.000001181 -0.000013009 -0.000007677 0.000002058 -0.000006791 -0.000005588 -0.000004050 0.000004553 -0.000004921 0.000005468 0.000001640 -0.000005624 0.000004520 -0.000003178 0.000000664 0.000001275 0.000001132 -0.000003675 -0.000000985 0.000032403 272.2409999999998 AuxInfo=1/0/N:14,20,12,19,18,17,15,7,13,8,16,9,10,11,5,6,3,4,2,1/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:37SONNN2N2CC3C3C3C3CC3CC3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s1s8;s4s5s9;s10;s1s3;s8;s6s9;s4s6;s2s12;s4;s5s18;s16;s7;s7;s12;s12;s13;s14;s14;s14;s15;s17;s17;s18;s19;s20;s20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000194597 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H17N4OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2409999999998 1 1 AuxInfo=1/0/N:14,20,12,19,18,17,15,7,13,8,16,9,10,11,5,6,3,4,2,1/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:37SONNN2N2CC3C3C3C3CC3CC3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s1s8;s4s5s9;s10;s1s3;s8;s6s9;s4s6;s2s12;s4;s5s18;s16;s7;s7;s12;s12;s13;s14;s14;s14;s15;s17;s17;s18;s19;s20;s20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17613.inp" -scrdir="/scratch/" chk=000194597-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000194597 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000268 0.000051 0.068463 0.020077 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.036510e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1653.6639643736 242 560 242 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2409999999998 AuxInfo=1/0/N:14,20,12,19,18,17,15,7,13,8,16,9,10,11,5,6,3,4,2,1/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:37SONNN2N2CC3C3C3C3CC3CC3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s1s8;s4s5s9;s10;s1s3;s8;s6s9;s4s6;s2s12;s4;s5s18;s16;s7;s7;s12;s12;s13;s14;s14;s14;s15;s17;s17;s18;s19;s20;s20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.404101 0.000000 2.577092 4.453307 0.000000 6.064526 7.537751 4.555162 0.000000 4.482241 7.207088 3.410224 2.295056 0.000000 6.835376 6.932964 4.801305 2.374958 4.155010 0.000000 4.025868 5.483404 1.510865 3.841464 3.087925 3.850048 0.000000 2.645971 3.242712 1.426520 5.681885 4.769799 5.522591 2.592481 0.000000 4.751895 5.904177 2.533221 2.451488 2.537914 2.454971 1.513264 3.581338 0.000000 1.820753 2.939277 2.327048 6.477053 5.331992 6.595316 3.767484 1.386161 4.665853 0.000000 4.874402 6.721552 3.223796 1.430912 1.359089 2.815596 2.543422 4.464526 1.427403 5.283087 0.000000 2.882160 2.409639 3.797582 7.841390 6.796159 7.788486 5.174712 2.616533 6.048848 1.504382 6.716364 0.000000 1.747233 5.013227 1.349176 4.613258 2.961495 5.456738 2.482473 2.351302 3.187892 2.525475 3.296744 3.991520 0.000000 4.123931 3.158932 2.552286 6.252012 5.757789 5.503802 3.048599 1.501766 3.964418 2.585989 5.158829 3.252081 3.747157 0.000000 5.843743 6.056887 3.587870 2.734530 3.725772 1.387057 2.561015 4.286587 1.397462 5.461752 2.407674 6.689776 4.431490 4.236233 0.000000 6.935608 7.613313 5.191606 1.406912 3.617801 1.334537 4.342322 6.111717 2.831396 7.035803 2.471457 8.302576 5.536089 6.376693 2.358258 0.000000 3.734525 1.467216 4.608445 8.022848 7.319694 7.814747 5.906904 3.450833 6.471660 2.549060 7.101801 1.544184 4.820068 3.857561 6.896580 8.328735 0.000000 6.410887 8.446029 5.340774 1.402966 2.313295 3.731281 4.808566 6.558817 3.612667 7.166078 2.272675 8.543385 5.057238 7.336582 4.117661 2.569373 8.747791 0.000000 5.532719 8.237933 4.753913 2.234278 1.399411 4.550175 4.424410 6.064268 3.605395 6.534012 2.193535 7.949451 4.201015 7.049830 4.528850 3.626055 8.335408 1.398243 0.000000 8.242379 8.767368 6.654119 2.496120 4.783020 2.474680 5.840646 7.541215 4.330036 8.405997 3.826773 9.621944 6.916289 7.779933 3.749853 1.499052 9.512895 3.075163 4.407795 0.000000 4.308832 6.416068 2.107842 4.107516 2.943759 4.492295 1.103887 3.319658 2.157033 4.346257 2.761578 5.787571 2.668811 3.889532 3.315128 4.804979 6.690697 4.866584 4.282712 6.266718 0.000000 4.672085 5.379256 2.117828 4.599426 4.149162 4.055088 1.099284 2.654915 2.161854 3.999243 3.447771 5.241706 3.341872 2.541656 2.675151 4.827253 5.977442 5.703342 5.449893 6.303817 1.785700 0.000000 3.741667 2.614678 4.162819 8.392344 7.410452 8.105399 5.380516 2.829692 6.386298 2.140766 7.230570 1.104853 4.611043 3.000509 6.928459 8.760609 2.161293 9.202984 8.643243 10.118459 5.984960 5.228722 0.000000 2.915605 3.366807 4.436699 8.501382 7.234438 8.674461 5.886657 3.445677 6.812626 2.154211 7.341749 1.105044 4.346317 4.245834 7.581028 9.088191 2.165413 9.069575 8.345792 10.402374 6.360410 6.051745 1.773758 0.000000 2.558382 6.011438 2.141104 4.061468 2.070347 5.335186 2.713984 3.377736 3.112149 3.618437 2.782256 5.066512 1.101487 4.680399 4.466825 5.180754 5.834554 4.276510 3.256075 6.495938 2.607660 3.747183 5.709391 5.354971 0.000000 4.470983 2.444554 3.442276 7.139632 6.684904 6.310575 4.120144 2.135064 4.953463 2.709443 6.104474 2.825523 4.481760 1.098885 5.127530 7.206292 3.233189 8.212935 7.941870 8.552153 4.961806 3.634524 2.371409 3.871620 5.494851 0.000000 4.708683 3.378565 2.833327 5.675917 5.587099 4.614037 2.941826 2.162229 3.475125 3.337004 4.759326 4.066589 4.093858 1.104513 3.425001 5.596360 4.358709 6.873503 6.792555 6.942851 3.939467 2.369925 3.928981 5.112552 4.891508 1.761469 0.000000 4.699068 4.148058 2.945357 6.697841 6.104360 5.916546 3.139893 2.172252 4.280196 3.266171 5.538519 3.921910 4.176046 1.105855 4.576190 6.836073 4.754308 7.792111 7.453076 8.273286 3.763989 2.387548 3.467637 4.799358 5.036324 1.796799 1.797420 0.000000 6.194066 5.798953 3.820962 3.826764 4.681336 2.099345 2.815353 4.217184 2.177909 5.492889 3.421100 6.588633 4.897793 3.785957 1.095227 3.309814 6.788817 5.212315 5.584636 4.573669 3.652689 2.482419 6.662828 7.556487 5.125953 4.620164 2.859210 4.029836 0.000000 4.625682 2.137562 5.646821 9.125477 8.408430 8.863537 6.947571 4.428907 7.559641 3.482455 8.209413 2.166990 5.842097 4.690308 7.948980 9.406211 1.108304 9.841911 9.417680 10.567347 7.709476 6.954277 2.482859 2.440757 6.864428 3.903491 5.238339 5.496178 7.780263 0.000000 3.468353 2.135273 4.696831 7.681364 6.972204 7.712439 6.037143 3.798043 6.428276 2.805854 6.850425 2.195158 4.656942 4.479688 6.916710 8.063873 1.109631 8.273416 7.855385 9.169722 6.801961 6.290509 3.091142 2.546057 5.561787 4.047246 4.861855 5.444418 6.971868 1.805014 0.000000 7.383564 9.283026 6.397504 2.191111 3.374813 4.245689 5.853835 7.578330 4.586024 8.160980 3.313347 9.501774 6.102011 8.320009 4.895384 2.941603 9.610342 1.085121 2.265825 2.888866 5.924596 6.708338 10.187580 10.026859 5.317016 9.169372 7.795743 8.802897 5.975274 10.692487 9.079821 0.000000 5.830288 8.936741 5.434891 3.294935 2.171302 5.632708 5.252752 6.746819 4.604615 7.061977 3.226755 8.449071 4.665268 7.850838 5.598547 4.664452 8.883262 2.231767 1.087442 5.306396 4.982659 6.313233 9.198320 8.720189 3.631115 8.720804 7.691222 8.239374 6.641604 9.935440 8.336321 2.773465 0.000000 8.845043 9.713377 7.227006 2.821346 4.976510 3.200900 6.302625 8.237017 4.833796 9.125965 4.180577 10.413656 7.421483 8.520667 4.386336 2.162694 10.408750 3.076622 4.424165 1.106548 6.556598 6.800612 10.907196 11.156300 6.871103 9.361775 7.726210 8.923153 5.234505 11.481971 10.062852 2.686685 5.218851 0.000000 8.217768 8.774089 6.937678 2.809373 4.954888 3.215726 6.335176 7.789091 4.836882 8.501970 4.167283 9.662373 7.046381 8.151649 4.402598 2.164153 9.438101 3.059064 4.401752 1.106369 6.799551 6.895463 10.255462 10.392461 6.613726 8.854528 7.351915 8.756143 5.267197 10.472504 8.978732 2.675264 5.195557 1.784007 0.000000 8.880665 8.906149 7.162974 3.398371 5.686604 2.554990 6.300787 7.913310 4.816547 8.845126 4.595628 9.984562 7.584827 7.956383 3.940192 2.125479 9.791039 4.146745 5.445496 1.098356 6.821508 6.597851 10.405899 10.837533 7.278879 8.670961 7.022776 8.440687 4.549011 10.811924 9.517544 3.982982 6.377312 1.792299 1.794610 0.000000 5.209460 0.989220 5.289684 7.943698 7.823309 7.225423 6.242796 4.157223 6.491970 3.875025 7.271011 3.289891 5.823891 3.986143 6.495895 7.904133 2.035462 8.854921 8.760444 8.941687 7.223754 6.134904 3.499648 4.143469 6.770099 3.251720 4.019470 4.982141 6.225802 2.396469 2.462914 9.618018 9.475857 9.941847 8.881190 9.005154 0.000000 C14H17N4OS(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2409999999998 AuxInfo=1/0/N:14,20,12,19,18,17,15,7,13,8,16,9,10,11,5,6,3,4,2,1/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:37SONNN2N2CC3C3C3C3CC3CC3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s1s8;s4s5s9;s10;s1s3;s8;s6s9;s4s6;s2s12;s4;s5s18;s16;s7;s7;s12;s12;s13;s14;s14;s14;s15;s17;s17;s18;s19;s20;s20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5651837 0.1739088 0.1544005 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= 12561 NPrTT= 63305 LenC2= 10964 LenP2D= 34714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.11D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 233 233 233 233 233 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1234.23669889815 -1233.73488079527 0.501818102881 -1234.31280515638 -0.577924361105 -1234.53778022056 -0.224975064179 -1234.53356387212 0.004216348437 -1234.56756774300 -0.034003870884 -1234.56934792701 -0.001780184001 -1234.56957013073 -0.000222203728 -1234.56963597482 -0.000065844083 -1234.56964811156 -0.000012136747 -1234.56979779234 -0.000149680771 -1234.56979591593 0.000001876402 -1234.56979865865 -0.000002742712 -1234.56979869537 -0.000000036726 -1234.56979882604 -0.000000130670 -1234.56979883238 -0.000000006339 -1234.56979883280 -0.000000000421 -1234.56979883288 -0.000000000080 -1234.56979883285 0.000000000027 -1234.56979883 19 1.229654037785e+03 -6.180044040947e+03 2.062156239956e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468260. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 5.28D+02 1.15D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.94D+02 1.92D+00. 111 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 1.12D+00 9.32D-02. 111 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 4.45D-04 1.30D-03. 82 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 7.53D-08 1.85D-05. 10 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 3.46D-12 1.53D-07. 3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 6.67D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 539 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.436 0.186 207.108 -14.583 -16.517 136.533 405.938 3.459 477.933 -33.484 -58.366 251.170 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3181S 2017-10-20T22:26:33.000+02:00 -88.28812 -18.87538 -14.24048 -14.20245 -14.12305 -14.11988 -10.12093 -10.11426 -10.10929 -10.09920 -10.09860 -10.09553 -10.06858 -10.06717 -10.06341 -10.05632 -10.04906 -10.04474 -10.02963 -10.00872 -7.88967 -5.91111 -5.90623 -5.90202 -1.08831 -1.08249 -1.04230 -0.99929 -0.94059 -0.92845 -0.87869 -0.87490 -0.82817 -0.81655 -0.80679 -0.76759 -0.76100 -0.72265 -0.70912 -0.70182 -0.68287 -0.66070 -0.64524 -0.62983 -0.60837 -0.58486 -0.57912 -0.57037 -0.56285 -0.55025 -0.54561 -0.53561 -0.52536 -0.52339 -0.51996 -0.50593 -0.49465 -0.49326 -0.48919 -0.48615 -0.48106 -0.47945 -0.47071 -0.46682 -0.45902 -0.44999 -0.44183 -0.41301 -0.41043 -0.39946 -0.36704 -0.36062 -0.35740 -0.33575 -0.33402 -0.32049 -0.22932 -0.19810 -0.16822 -0.16194 -0.15782 -0.10587 -0.09777 -0.07657 -0.06777 -0.04610 -0.03663 -0.02716 -0.01666 -0.01331 -0.01155 -0.00751 -0.00076 0.00389 0.00791 0.01713 0.02092 0.02327 0.02581 0.03234 0.03765 0.03998 0.04740 0.05228 0.06013 0.06633 0.06842 0.07309 0.08207 0.08444 0.09193 0.10149 0.10370 0.10955 0.11630 0.12433 0.13651 0.14047 0.14734 0.15286 0.16352 0.16604 0.17741 0.18278 0.19038 0.19271 0.19678 0.19974 0.20293 0.21098 0.21407 0.21962 0.22412 0.23361 0.23805 0.23980 0.24987 0.25239 0.26065 0.26149 0.26711 0.27877 0.28387 0.29001 0.29798 0.29890 0.30718 0.31805 0.32067 0.33479 0.33946 0.36233 0.36858 0.37926 0.39874 0.40543 0.40994 0.42053 0.42721 0.44808 0.45793 0.47792 0.49003 0.51148 0.52116 0.52793 0.55208 0.56574 0.57035 0.58318 0.60254 0.61179 0.62232 0.63606 0.65012 0.65349 0.67670 0.69694 0.71704 0.73694 0.75137 0.75899 0.76862 0.78033 0.80480 0.80963 0.82457 0.82848 0.83634 0.86726 0.87536 0.88567 0.88834 0.91460 0.91686 0.94600 0.95884 0.96277 0.97333 0.99326 0.99978 1.01747 1.03015 1.04346 1.04550 1.06857 1.13287 1.15694 1.18654 1.20438 1.22155 1.23216 1.24300 1.26327 1.33364 1.35768 1.45340 1.52721 4.93088 4.95456 5.06207 7.29279 22.21143 22.23662 22.30555 22.30703 22.31665 22.39536 22.46069 22.48382 22.49714 22.51205 22.51672 22.52058 22.55857 22.59052 31.30156 31.32555 31.40235 31.46244 41.35769 191.55576 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.412372 -0.473865 -0.116993 -0.233185 -0.181264 -0.008535 -0.565055 0.590598 0.416352 -0.300300 0.163957 -0.497211 -0.371165 -0.775723 -0.463371 0.192975 -0.281907 -0.160052 -0.304093 -0.749855 0.301553 0.264392 0.259557 0.246095 0.376718 0.305766 0.257269 0.255588 0.262356 0.232707 0.209896 0.287657 0.278705 0.253586 0.249055 0.290432 0.374987 1.00000 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 S O N N N N C C C C C C C C C C C C C C 0.412372 -0.098878 -0.116993 -0.233185 -0.181264 -0.008535 0.000890 0.590598 0.416352 -0.300300 0.163957 0.008440 0.005554 0.042900 -0.201015 0.192975 0.160696 0.127605 -0.025387 0.043219 1.00000 -1.19360086e+00 1.65559445e-01 -3.72826567e-01 2.45436217e+02 1.86269976e-01 2.07108411e+02 -1.45828340e+01 -1.65169459e+01 1.36533201e+02 -9.6159 0.0007 0.0009 0.0011 4.8611 7.7923 19.7604 32.6430 53.1502 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5700 32.6172 53.1031 68.8986 75.6697 120.2481 131.0721 164.5102 171.3373 179.2225 185.6843 191.9695 216.3677 253.2307 260.8222 280.4311 303.0515 319.4148 329.0431 362.2210 401.0345 438.7327 482.5727 506.5813 512.8373 527.2490 559.0089 579.7753 595.9612 600.8883 625.5995 640.2030 647.3810 686.8217 740.9159 756.2320 763.6935 778.9767 820.2800 858.1354 883.1968 891.3230 897.8030 905.8547 924.3390 929.0408 960.0558 963.3902 1025.9801 1030.0836 1046.1868 1047.5198 1050.6005 1069.8127 1080.1507 1127.7986 1138.3715 1160.6495 1190.5881 1193.5617 1201.7296 1224.3381 1245.6721 1260.0376 1274.0252 1280.7742 1317.0476 1330.6708 1341.2636 1346.2216 1367.0630 1373.1595 1402.2931 1402.4863 1413.9175 1432.5902 1445.0109 1449.7316 1453.0005 1454.9593 1463.4588 1472.1324 1480.4604 1491.1732 1508.0097 1525.6673 1596.9722 1601.4434 2965.0449 2987.0228 2992.4375 3013.3598 3030.3508 3034.0378 3040.9458 3062.5188 3074.8754 3076.2902 3124.6352 3132.6895 3144.2017 3146.0400 3239.0911 3271.3228 3587.8500 5.3334 5.2181 4.8421 4.4234 4.7385 4.0179 3.8464 1.1277 1.3504 3.7428 2.4318 3.4846 5.1373 3.7496 5.1210 3.0003 1.2901 2.7792 2.2934 2.9518 2.7188 3.2063 4.6767 5.1608 4.5421 5.9328 4.5768 5.3246 3.6349 3.7195 4.8746 5.0921 4.3046 4.6715 2.0686 2.3919 3.3214 5.1672 1.9591 2.9492 1.6322 1.4048 4.7977 1.7061 2.2169 2.1979 2.2016 2.2428 2.5365 3.2493 1.5579 1.6655 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