Gaussian 09 GINC-KIMIK2025 CBGUSER 000149448 EM64L-G09RevD.01 30-Jul-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 222.1359999999999 0 1 AuxInfo=1/0/N:17,15,12,8,9,16,13,14,11,7,10,6,5,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.2,13.2,15.1,16.1/rA:30OO1O1NN2N2CCCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s2s4;;s4;s7;s8;s1s4s9;s7;s11;s6s11;s1s3;s12;s6s15;s14;s7;s8;s8;s9;s9;s10;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5310.inp" -scrdir="/scratch/" chk=000149448.chk nprocshared=4 mem=7GB #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 000149448 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 4 4 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 14 15 15 16 17 17 17 10 14 5 14 5 7 10 13 16 8 11 18 9 19 20 10 21 22 23 12 13 15 24 25 17 16 26 27 28 29 30 1.4208 1.3679 1.235 1.2236 1.3096 1.4783 1.466 1.352 1.3518 1.5398 1.5174 1.1007 1.5178 1.095 1.0977 1.5191 1.093 1.0977 1.1002 1.3866 1.3817 1.3904 1.086 1.0854 1.4986 1.3855 1.084 1.085 1.0928 1.0929 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 7 2 13 4 4 4 8 8 11 7 7 7 9 9 19 8 8 8 10 10 21 1 1 1 4 4 9 7 7 12 11 11 15 6 6 11 1 1 3 12 12 16 6 6 15 14 14 14 28 28 29 1 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 14 7 10 10 4 16 8 11 18 11 18 18 9 19 20 19 20 20 10 21 22 21 22 22 4 9 23 9 23 23 12 13 13 15 24 24 11 25 25 3 17 17 16 26 26 15 27 27 28 29 30 29 30 30 115.8282 115.0387 116.3032 107.8965 109.9188 116.367 105.2729 112.3438 110.4596 112.6265 106.8445 109.1177 104.9243 114.6494 109.2051 111.5011 108.9043 107.5417 103.4975 109.3895 110.6181 114.5965 111.3601 107.3608 114.2268 108.8537 109.8342 102.3485 110.8123 110.519 120.7469 120.8063 118.4467 119.4607 121.4297 119.1096 123.7692 114.5448 121.686 126.0278 109.9162 124.056 117.9138 121.0133 121.0729 124.0426 115.174 120.7834 109.8152 109.7903 109.3713 110.6482 108.59 108.5935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 10 10 7 10 5 5 5 10 10 10 5 5 5 7 7 7 16 16 13 13 4 4 4 11 11 11 18 18 18 4 4 8 8 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 7 7 13 13 7 7 12 12 11 11 24 24 1 1 1 3 3 3 12 12 26 26 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 10 10 10 14 14 5 5 7 7 7 7 7 7 10 10 10 10 10 10 13 13 16 16 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 16 16 16 16 4 9 23 3 17 2 2 8 11 18 8 11 18 1 9 23 1 9 23 11 25 15 27 9 19 20 9 19 20 9 19 20 12 13 12 13 12 13 10 21 22 10 21 22 10 21 22 1 4 23 1 4 23 1 4 23 15 24 15 24 6 25 6 25 16 26 16 26 28 29 30 28 29 30 6 27 6 27 -173.9395 -60.2698 60.8559 -0.006 179.9775 -149.9947 82.4701 -150.8355 86.248 -35.8441 -19.1685 -142.085 95.8229 -74.7662 167.765 49.92 154.2582 36.7894 -81.0556 0.0003 -179.9884 0.0006 -179.9939 -6.2612 -128.921 110.3481 116.4739 -6.186 -126.9169 -123.7297 113.6104 -7.1205 57.0621 -122.9942 -61.6144 118.3292 179.913 -0.1434 28.1162 150.6817 -91.2584 152.79 -84.6444 33.4154 -88.6995 33.866 151.9259 -160.8678 -39.6268 78.4267 80.0956 -158.6633 -40.6098 -42.0043 79.2368 -162.7097 179.9436 -0.0512 -0.0014 -179.9961 -179.9448 0.0431 0.0001 179.9881 0.0022 179.9949 179.9971 -0.0103 60.7827 -61.088 179.8527 -119.2334 118.8959 -0.1634 -0.0018 179.9924 -179.9945 -0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7455 LenP2D= 24803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.40D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00172 0.00346 0.00763 0.00933 0.01229 0.01561 0.02112 0.02138 0.02248 0.02257 0.02286 0.02305 0.02329 0.02599 0.02847 0.03097 0.03393 0.04245 0.04495 0.04784 0.05134 0.05512 0.05935 0.06565 0.06743 0.06975 0.07019 0.07226 0.07301 0.07502 0.08248 0.10123 0.13216 0.14209 0.15821 0.15951 0.15990 0.16001 0.16021 0.16045 0.16535 0.19160 0.20066 0.20926 0.21807 0.22061 0.23241 0.23524 0.25284 0.25812 0.26521 0.26961 0.28517 0.29515 0.30832 0.31865 0.32958 0.33568 0.33664 0.33947 0.33977 0.34293 0.34408 0.34463 0.34497 0.34594 0.34995 0.35354 0.35420 0.35513 0.35855 0.36284 0.41596 0.43948 0.45725 0.47354 0.49394 0.51325 0.53377 0.53795 0.56733 0.89653 0.93638 RFO step: Lambda=-8.55547395D-08. 1 2 0.00127883 0.00000096 0.00000064 0.00000025 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 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 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 2.81836 2.67586 2.43055 2.35621 2.61468 2.80503 2.77922 2.57733 2.58324 2.95642 2.88878 2.08624 2.93560 2.08107 2.08789 2.91840 2.08102 2.08620 2.08907 2.67570 2.68140 2.67008 2.06967 2.07568 2.85207 2.67041 2.06846 2.07068 2.08862 2.08226 2.07807 2.02987 2.09496 2.17709 1.99715 1.98109 2.04512 1.75783 1.98686 1.89008 1.97729 1.94289 1.90434 1.81753 1.95366 1.90602 1.96293 1.92953 1.89324 1.83283 1.97064 1.93351 1.94663 1.89055 1.88840 1.89452 1.93529 1.87002 1.81217 1.93471 2.01487 2.15163 2.07627 2.05505 2.07571 2.09810 2.10930 2.16573 2.01454 2.10288 2.14265 1.92135 2.21917 2.07760 2.11013 2.09544 2.14707 2.02213 2.11395 1.90170 1.93679 1.91650 1.87981 1.89940 1.92874 2.32336 -1.97982 0.23312 0.15921 -2.97753 3.05355 0.10113 -2.57357 1.58779 -0.53345 0.39748 -1.72435 2.43760 -1.31250 2.91079 0.73687 2.00886 -0.05104 -2.22496 -0.00423 3.12856 -0.00726 -3.14003 -0.57375 -2.69877 1.48763 1.55482 -0.57021 -2.66699 -2.57445 1.58371 -0.51307 0.36155 -2.80382 -1.63338 1.48443 2.47485 -0.69052 0.57027 2.69485 -1.46715 2.68914 -1.46946 0.65172 -1.47488 0.64970 2.77089 -2.35844 -0.32697 1.79426 1.78457 -2.46714 -0.34591 -0.29180 1.73967 -2.42228 3.10689 -0.04810 -0.01120 3.11700 -3.10566 0.04515 0.01347 -3.11890 0.00085 3.13627 -3.12726 0.00816 1.37141 -0.69553 -2.83300 -1.76507 2.45118 0.31371 0.00893 3.14125 -3.12655 0.00577 0.00007 -0.00008 -0.00009 0.00007 0.00013 -0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00039 -0.00010 -0.00006 0.00003 0.00025 0.00005 -0.00014 -0.00004 0.00005 -0.00008 0.00006 0.00002 0.00011 0.00001 -0.00002 -0.00011 -0.00001 0.00000 0.00000 -0.00004 0.00004 0.00004 -0.00001 0.00000 0.00005 -0.00004 0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00010 0.00000 -0.00002 -0.00004 -0.00001 0.00001 0.00003 -0.00005 -0.00007 0.00004 0.00008 -0.00002 -0.00004 0.00003 0.00008 -0.00007 0.00003 -0.00001 -0.00005 0.00006 -0.00010 0.00005 0.00003 0.00001 -0.00008 0.00001 -0.00015 0.00008 0.00013 0.00002 0.00000 0.00003 -0.00002 0.00003 0.00005 -0.00007 0.00001 0.00000 -0.00001 0.00004 0.00007 -0.00011 0.00000 -0.00003 0.00004 -0.00001 -0.00004 0.00005 0.00012 -0.00008 -0.00005 0.00010 0.00002 -0.00010 0.00007 0.00012 0.00004 0.00034 0.00018 0.00000 0.00039 0.00028 0.00024 0.00036 -0.00006 -0.00010 0.00001 -0.00023 -0.00024 -0.00039 0.00014 0.00013 -0.00002 0.00008 0.00017 0.00002 0.00007 0.00001 0.00011 0.00006 -0.00002 0.00008 0.00003 0.00004 0.00014 0.00009 -0.00183 -0.00160 -0.00186 -0.00164 -0.00197 -0.00175 0.00005 0.00011 0.00010 0.00002 0.00008 0.00006 -0.00003 0.00003 0.00002 -0.00006 -0.00010 0.00013 -0.00013 -0.00017 0.00006 -0.00019 -0.00023 0.00000 0.00032 0.00049 0.00010 0.00027 -0.00035 -0.00044 -0.00014 -0.00023 -0.00001 0.00006 -0.00018 -0.00011 -0.00025 -0.00040 -0.00018 -0.00043 -0.00058 -0.00036 -0.00005 -0.00010 -0.00012 -0.00017 0.00028 -0.00018 -0.00011 0.00009 0.00023 -0.00006 -0.00018 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00003 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00003 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00007 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00008 -0.00006 -0.00004 -0.00002 0.00006 -0.00005 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00003 -0.00014 0.00004 0.00010 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00002 0.00006 -0.00008 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00006 0.00010 -0.00003 -0.00002 0.00000 0.00001 0.00167 0.00171 0.00163 -0.00058 -0.00036 -0.00014 0.00002 0.00034 0.00025 0.00028 0.00020 0.00011 0.00014 -0.00043 -0.00042 -0.00054 -0.00027 -0.00026 -0.00038 0.00020 -0.00028 0.00014 -0.00013 -0.00004 -0.00010 -0.00008 0.00000 -0.00006 -0.00004 -0.00004 -0.00010 -0.00008 0.00038 0.00025 0.00034 0.00020 0.00039 0.00026 -0.00012 -0.00015 -0.00016 -0.00005 -0.00008 -0.00009 -0.00005 -0.00008 -0.00009 0.00020 0.00021 0.00039 0.00023 0.00024 0.00042 0.00023 0.00025 0.00042 0.00014 0.00017 0.00028 0.00030 -0.00028 0.00022 -0.00041 0.00010 0.00003 0.00000 0.00001 -0.00002 0.00031 0.00032 0.00026 0.00055 0.00055 0.00049 -0.00025 0.00003 -0.00022 0.00007 0.00067 -0.00028 -0.00017 0.00012 0.00048 -0.00002 -0.00033 -0.00004 0.00005 -0.00009 0.00007 0.00003 0.00012 0.00002 0.00000 -0.00008 -0.00001 0.00002 -0.00002 -0.00003 0.00003 0.00006 -0.00001 0.00001 0.00007 -0.00003 0.00000 0.00000 -0.00003 0.00002 0.00002 -0.00012 -0.00007 0.00002 -0.00003 -0.00002 0.00001 0.00002 -0.00005 -0.00005 0.00011 0.00002 -0.00006 -0.00006 0.00009 0.00002 -0.00004 0.00003 -0.00003 -0.00007 0.00005 -0.00007 0.00003 0.00006 0.00000 -0.00007 -0.00002 -0.00029 0.00012 0.00023 0.00005 -0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00002 0.00006 0.00013 -0.00019 0.00000 -0.00005 0.00005 -0.00002 -0.00004 0.00006 0.00006 0.00001 -0.00008 0.00008 0.00002 -0.00009 0.00174 0.00183 0.00167 -0.00024 -0.00019 -0.00014 0.00041 0.00063 0.00050 0.00064 0.00014 0.00001 0.00015 -0.00066 -0.00066 -0.00093 -0.00013 -0.00014 -0.00040 0.00028 -0.00011 0.00016 -0.00006 -0.00004 0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00004 0.00001 -0.00144 -0.00136 -0.00152 -0.00143 -0.00158 -0.00149 -0.00007 -0.00004 -0.00006 -0.00003 0.00000 -0.00002 -0.00007 -0.00005 -0.00007 0.00014 0.00011 0.00052 0.00010 0.00007 0.00048 0.00004 0.00002 0.00042 0.00046 0.00065 0.00037 0.00056 -0.00063 -0.00022 -0.00054 -0.00014 0.00002 0.00006 -0.00017 -0.00013 0.00007 -0.00008 0.00008 0.00012 -0.00003 0.00013 -0.00031 -0.00007 -0.00034 -0.00011 2.81903 2.67558 2.43038 2.35633 2.61516 2.80501 2.77890 2.57729 2.58329 2.95633 2.88885 2.08627 2.93572 2.08109 2.08790 2.91832 2.08101 2.08622 2.08905 2.67567 2.68143 2.67013 2.06966 2.07569 2.85214 2.67038 2.06846 2.07068 2.08859 2.08228 2.07809 2.02975 2.09489 2.17711 1.99712 1.98107 2.04514 1.75785 1.98682 1.89003 1.97741 1.94291 1.90428 1.81747 1.95374 1.90605 1.96289 1.92956 1.89322 1.83276 1.97069 1.93344 1.94667 1.89061 1.88841 1.89444 1.93527 1.86973 1.81229 1.93495 2.01491 2.15162 2.07629 2.05504 2.07572 2.09813 2.10926 2.16574 2.01455 2.10286 2.14271 1.92148 2.21898 2.07760 2.11009 2.09548 2.14705 2.02210 2.11401 1.90176 1.93681 1.91641 1.87989 1.89942 1.92864 2.32510 -1.97799 0.23479 0.15898 -2.97772 3.05341 0.10153 -2.57294 1.58829 -0.53281 0.39762 -1.72434 2.43775 -1.31316 2.91012 0.73594 2.00872 -0.05118 -2.22536 -0.00396 3.12845 -0.00709 -3.14009 -0.57378 -2.69877 1.48760 1.55480 -0.57018 -2.66700 -2.57445 1.58375 -0.51306 0.36011 -2.80518 -1.63490 1.48300 2.47327 -0.69201 0.57020 2.69481 -1.46721 2.68911 -1.46947 0.65170 -1.47495 0.64965 2.77082 -2.35830 -0.32686 1.79478 1.78468 -2.46707 -0.34543 -0.29175 1.73969 -2.42186 3.10735 -0.04745 -0.01082 3.11757 -3.10629 0.04493 0.01292 -3.11904 0.00087 3.13633 -3.12743 0.00803 1.37147 -0.69561 -2.83292 -1.76495 2.45115 0.31385 0.00862 3.14118 -3.12689 0.00566 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000017 0.007193 0.001279 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.590531e-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 1 1 2 3 4 4 4 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 14 15 15 16 17 17 17 10 14 5 14 5 7 10 13 16 8 11 18 9 19 20 10 21 22 23 12 13 15 24 25 17 16 26 27 28 29 30 1.4914 1.416 1.2862 1.2469 1.3836 1.4844 1.4707 1.3639 1.367 1.5645 1.5287 1.104 1.5535 1.1013 1.1049 1.5444 1.1012 1.104 1.1055 1.4159 1.4189 1.4129 1.0952 1.0984 1.5092 1.4131 1.0946 1.0958 1.1053 1.1019 1.0997 -DE/DX = 0.0001|-DE/DX = -0.0001|-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|-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 10 5 5 7 2 13 4 4 4 8 8 11 7 7 7 9 9 19 8 8 8 10 10 21 1 1 1 4 4 9 7 7 12 11 11 15 6 6 11 1 1 3 12 12 16 6 6 15 14 14 14 28 28 29 1 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 14 7 10 10 4 16 8 11 18 11 18 18 9 19 20 19 20 20 10 21 22 21 22 22 4 9 23 9 23 23 12 13 13 15 24 24 11 25 25 3 17 17 16 26 26 15 27 27 28 29 30 29 30 30 116.303 120.0325 124.7382 114.4281 113.5083 117.1768 100.7162 113.8389 108.2936 113.2904 111.3196 109.1109 104.1368 111.9364 109.2071 112.4676 110.5538 108.4749 105.0131 112.9096 110.7822 111.5339 108.3206 108.1976 108.5477 110.8841 107.1445 103.8297 110.851 115.4434 123.2795 118.9615 117.7456 118.9294 120.2121 120.854 124.0872 115.4248 120.486 122.7647 110.0854 127.1492 119.0376 120.9018 120.0597 123.0179 115.8596 121.1205 108.9593 110.9701 109.8072 107.7051 108.8274 110.5085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 10 10 7 10 5 5 5 10 10 10 5 5 5 7 7 7 16 16 13 13 4 4 4 11 11 11 18 18 18 4 4 8 8 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 7 7 13 13 7 7 12 12 11 11 24 24 1 1 1 3 3 3 12 12 26 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 10 10 10 14 14 5 5 7 7 7 7 7 7 10 10 10 10 10 10 13 13 16 16 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 16 16 16 4 9 23 3 17 2 2 8 11 18 8 11 18 1 9 23 1 9 23 11 25 15 27 9 19 20 9 19 20 9 19 20 12 13 12 13 12 13 10 21 22 10 21 22 10 21 22 1 4 23 1 4 23 1 4 23 15 24 15 24 6 25 6 25 16 26 16 26 28 29 30 28 29 30 6 27 6 133.1189 -113.4355 13.3566 9.1223 -170.5998 174.9555 5.794 -147.4547 90.9737 -30.5644 22.7739 -98.7978 139.6641 -75.201 166.7757 42.2195 115.099 -2.9243 -127.4805 -0.2424 179.2535 -0.4158 -179.9102 -32.8732 -154.6284 85.2349 89.0848 -32.6704 -152.8071 -147.5049 90.7399 -29.3968 20.7154 -160.6472 -93.5858 85.0516 141.7987 -39.564 32.674 154.4035 -84.0616 154.0765 -84.194 37.3409 -84.5043 37.2252 158.7601 -135.1286 -18.7339 102.8036 102.2486 -141.3568 -19.8193 -16.7188 99.6758 -138.7867 178.0115 -2.7559 -0.6414 178.5912 -177.9413 2.5871 0.7716 -178.7001 0.0486 179.6952 -179.179 0.4676 78.576 -39.8509 -162.3188 -101.1308 140.4423 17.9744 0.5117 179.9803 -179.138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1359999999999 AuxInfo=1/0/N:17,15,12,8,9,16,13,14,11,7,10,6,5,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.2,13.2,15.1,16.1/rA:30OO1O1NN2N2CCCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s2s4;;s4;s7;s8;s1s4s9;s7;s11;s6s11;s1s3;s12;s6s15;s14;s7;s8;s8;s9;s9;s10;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.970295 0.000000 2.310278 5.146518 0.000000 2.424333 2.083770 4.175327 0.000000 3.028400 1.234951 4.928583 1.309588 0.000000 6.995361 5.646515 8.550939 4.736955 5.003431 0.000000 3.634335 3.374362 4.902156 1.478345 2.353570 3.789569 0.000000 3.629903 4.482560 4.189333 2.399124 3.554899 4.760260 1.539812 0.000000 2.391947 4.174715 2.799428 2.325848 3.550829 5.881618 2.424551 1.517771 0.000000 1.420801 2.887830 2.722028 1.466032 2.359188 6.018907 2.380498 2.384888 1.519130 0.000000 4.666618 3.931176 6.139941 2.488678 3.157343 2.411130 1.517379 2.543865 3.502346 3.644706 0.000000 4.746076 4.300329 6.288459 3.048352 3.863987 2.795318 2.525182 3.126470 3.709752 4.044303 1.386628 0.000000 5.915007 4.711043 7.386610 3.579487 3.889523 1.351964 2.521701 3.600971 4.763909 4.826025 1.381697 2.378459 0.000000 1.367894 4.277293 1.223630 3.665076 4.309926 8.180676 4.684616 4.295894 2.848776 2.362897 5.798660 5.830844 7.078314 0.000000 6.039973 5.311747 7.629010 4.353414 4.993526 2.417480 3.797988 4.416912 5.066451 5.419054 2.398421 1.390405 2.728629 7.130946 0.000000 7.006080 5.866341 8.615322 5.003078 5.427482 1.351825 4.238048 5.045021 5.961473 6.220984 2.721070 2.378376 2.297520 8.162373 1.385541 0.000000 2.348092 4.872579 2.407668 4.763808 5.241254 9.206916 5.937956 5.669460 4.204279 3.668986 6.898973 6.742008 8.197170 1.498601 7.936301 9.053378 0.000000 4.287683 3.713702 5.396392 2.129458 2.516175 3.941601 1.100691 2.136538 3.168179 2.941843 2.146613 3.416415 2.589648 5.289440 4.545034 4.697357 6.602735 0.000000 4.415131 5.291359 4.876446 3.240393 4.432900 4.550768 2.230777 1.094972 2.172749 3.326594 2.615014 2.900358 3.601343 5.011187 4.013976 4.674228 6.307964 2.881191 0.000000 4.184019 5.072226 4.335757 3.063014 4.019399 5.325133 2.165168 1.097689 2.141986 2.855649 3.309666 4.111064 4.102889 4.680861 5.345583 5.805849 6.145000 2.223706 1.768733 0.000000 2.873363 5.066510 2.308710 3.304981 4.435051 6.811420 3.337246 2.144679 1.092964 2.210088 4.479170 4.712401 5.675275 2.818891 6.037443 6.922205 4.218941 3.894170 2.666840 2.316074 0.000000 2.542698 4.407840 3.142295 2.744631 4.013002 5.908825 2.937742 2.163746 1.097658 2.174236 3.611609 3.392722 4.964778 2.976168 4.654412 5.737165 4.070768 3.885428 2.379496 3.020581 1.765042 0.000000 2.071201 3.294995 2.713981 2.122699 2.611771 6.560916 2.815789 2.780800 2.165609 1.100198 4.265400 4.909011 5.276975 2.656740 6.284264 6.946372 4.025660 2.982500 3.837929 2.829301 2.462257 3.070705 0.000000 4.074405 4.196445 5.557372 2.916210 3.916898 3.881221 2.754670 3.014965 3.161320 3.603201 2.161648 1.086028 3.376997 5.056090 2.140532 3.363650 5.875697 3.809966 2.815125 4.099798 4.142266 2.589232 4.596327 0.000000 6.261141 4.934289 7.624219 3.861797 3.967976 2.055489 2.755208 3.860773 5.118748 5.057876 2.159312 3.378739 1.085395 7.400335 3.812851 3.257126 8.597641 2.361076 4.024916 4.091271 5.942315 5.523567 5.289105 4.301624 0.000000 6.446391 5.911772 8.014713 5.072653 5.758158 3.390638 4.681430 5.142799 5.591937 6.017205 3.389054 2.159027 3.812305 7.463772 1.083995 2.155257 8.119302 5.520129 4.655209 6.131538 6.527400 4.989092 6.969205 2.477332 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5.927660 6.056646 7.916556 4.158339 4.793928 2.086370 2.744868 3.407870 4.701925 5.163562 2.191182 3.432655 1.098404 7.321314 3.857752 3.305465 8.148162 2.525411 3.068702 3.899201 5.570983 4.790096 6.004852 4.353790 0.000000 4.796483 6.250134 7.068574 5.022033 5.590681 3.421516 4.771888 5.553071 5.447619 5.411049 3.438201 2.187021 3.853964 5.914930 1.094580 2.178204 5.766443 5.514780 5.493465 6.612487 6.445620 4.727333 6.464169 2.536783 4.951053 0.000000 6.744449 7.785808 9.076156 6.230216 6.813571 2.091894 5.403198 6.157759 6.615647 6.914067 3.878975 3.439086 3.305656 8.035724 2.190475 1.095758 8.136269 5.824303 5.753555 7.121872 7.607782 6.004392 7.996611 4.360352 4.171902 2.527751 0.000000 2.802645 3.939998 3.058212 4.663836 4.668497 8.026827 5.914557 6.402614 5.292631 4.112293 6.064626 5.197917 7.432286 2.140873 6.006535 7.388382 1.105252 6.700781 7.164916 7.010929 5.774936 5.148440 4.244278 4.112331 8.220184 5.761543 8.143535 0.000000 2.537278 4.899393 3.268081 4.810617 5.284487 7.470812 5.768948 5.987719 4.729714 4.017113 5.699590 4.685215 7.008267 2.163863 5.332943 6.725542 1.101884 6.740570 6.537770 6.758610 5.176481 4.254442 4.429392 3.641990 7.875340 4.990833 7.413174 1.782267 0.000000 3.327017 5.134300 2.654133 5.585702 5.874728 9.039895 6.779350 6.873669 5.495927 4.598871 7.037371 6.211473 8.418570 2.147530 7.023778 8.406049 1.099669 7.666429 7.574905 7.434385 5.672822 5.284654 4.574091 5.130601 9.180468 6.754391 9.152402 1.793133 1.808993 0.000000 0.8038537 0.2920011 0.2656357 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7546 LenP2D= 25180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.48D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 194 194 194 194 194 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -815.402748647020 -815.276925655740 0.125822991280 -815.596773840971 -0.319848185231 -815.623050204482 -0.026276363511 -815.716897138733 -0.093846934251 -815.723196811294 -0.006299672560 -815.726953687878 -0.003756876584 -815.727178146299 -0.000224458421 -815.727211596252 -0.000033449953 -815.727214318343 -0.000002722091 -815.727364915528 -0.000150597185 -815.727365265717 -0.000000350189 -815.727365250438 0.000000015279 -815.727365459930 -0.000000209491 -815.727365472204 -0.000000012275 -815.727365475165 -0.000000002960 -815.727365475414 -0.000000000249 -815.727365475420 -0.000000000006 -815.727365475460 -0.000000000040 -815.727365475 19 8.135590996564e+02 -4.325624993480e+03 1.486085047428e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.45637592e-01 -1.43517148e+00 4.44329563e-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 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004888301 0.026576429 0.015223585 -0.035102681 0.057522915 0.033079934 -0.006179667 -0.027914181 -0.032310620 -0.005044959 -0.096041965 0.007755907 0.044583938 0.061164482 -0.042019522 0.009891284 0.001404078 -0.003993506 0.017363684 -0.009955384 -0.009845906 0.000055205 -0.007938631 -0.006463967 0.005266586 -0.021975672 -0.007333706 0.001311345 -0.030874124 0.004570783 -0.027815095 0.005710689 -0.011428791 -0.009518532 -0.006876506 0.017731674 0.015841537 0.006415649 -0.014553031 -0.022445235 0.017946974 0.029469617 -0.006131525 -0.005041795 0.011807091 0.023255186 0.003615729 0.000334198 -0.005960210 -0.002711607 0.000899265 0.003139941 0.008613597 -0.002800559 0.005516399 0.000014641 0.000590580 0.001353121 -0.002347569 -0.004496140 -0.007056561 0.002789107 0.000382828 -0.001830286 0.004951353 0.006007855 -0.004557207 0.004598503 -0.006169406 -0.007308875 0.000010327 0.001394319 -0.002635027 0.002531505 -0.008075915 0.001515989 -0.001452995 0.006542110 0.006964741 0.000291844 0.004145844 0.001109371 0.007383753 0.003618650 0.002875168 0.004168498 0.006755408 -0.003345935 -0.002579643 -0.000818581 0.096041965 0.019051456 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -815.803768218154 -815.803780065097 -0.000011846943 -815.803778699683 0.000001365414 -815.803780231348 -0.000001531665 -815.803780276835 -0.000000045487 -815.803780291471 -0.000000014636 -815.803780293907 -0.000000002436 -815.803780294070 -0.000000000163 -815.803780294098 -0.000000000028 -815.803780294 9 8.121211782275e+02 -4.319929423134e+03 1.484270081187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 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 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 -18.820720 -18.788321 -18.776297 -14.122753 -14.079532 -14.010229 -10.045934 -10.015512 -9.979197 -9.948135 -9.945928 -9.940764 -9.934630 -9.932443 -9.931694 -9.928552 -9.918824 -1.054289 -1.021178 -0.950785 -0.900903 -0.874798 -0.770140 -0.752459 -0.725524 -0.703930 -0.676857 -0.651213 -0.590247 -0.587390 -0.570141 -0.553364 -0.522031 -0.487878 -0.471961 -0.459934 -0.455863 -0.447108 -0.428845 -0.423777 -0.420160 -0.409697 -0.403830 -0.395238 -0.387220 -0.376160 -0.370146 -0.367813 -0.365230 -0.349526 -0.346898 -0.338673 -0.332004 -0.325046 -0.315400 -0.277789 -0.268710 -0.255980 -0.247261 -0.238684 -0.210969 -0.195172 -0.108150 -0.072687 -0.063690 -0.058781 0.035315 0.055418 0.063336 0.075648 0.085078 0.085699 0.092467 0.102429 0.107983 0.110870 0.115736 0.127508 0.129111 0.131202 0.141841 0.143349 0.156004 0.158088 0.164767 0.173360 0.180383 0.184736 0.201400 0.205094 0.210751 0.216478 0.226390 0.229207 0.240456 0.253201 0.257158 0.258973 0.265407 0.270080 0.287499 0.295525 0.311813 0.322012 0.328424 0.332453 0.344794 0.352149 0.354290 0.360928 0.363429 0.369847 0.388441 0.388691 0.393756 0.401760 0.412797 0.421929 0.434490 0.449047 0.453719 0.464947 0.477790 0.486888 0.495896 0.515594 0.529306 0.542792 0.554327 0.572525 0.582247 0.596130 0.606863 0.623365 0.627843 0.634747 0.657066 0.661739 0.674129 0.717486 0.726743 0.743701 0.747994 0.787705 0.821914 0.839328 0.847412 0.857858 0.869823 0.895163 0.914639 0.927405 0.937324 0.960701 0.973999 0.991480 1.002361 1.016925 1.034721 1.042526 1.067923 1.085359 1.100605 1.114024 1.126494 1.150828 1.170296 1.212271 1.231085 1.292402 1.300673 1.327020 1.430064 1.444646 1.455129 1.490710 1.591833 1.646420 1.775464 22.311794 22.360482 22.455932 22.487879 22.564331 22.579031 22.595634 22.603722 22.640301 22.658417 22.720061 31.316209 31.461122 31.507733 41.460334 41.502793 41.517046 29.115468 29.117212 29.117012 22.049339 22.043723 22.046629 15.958189 15.959889 15.957763 15.954570 15.955839 15.954279 15.957108 15.954398 15.956391 15.954981 15.954809 2.413916 2.495527 2.727046 2.158195 1.842669 1.788641 1.672931 1.631871 1.584132 1.634671 1.942872 1.625032 1.482633 1.598197 1.745670 1.382798 1.197877 2.058811 1.410497 1.380853 1.694969 1.451017 1.624429 1.313473 1.528859 1.643974 1.611946 1.287285 1.477198 1.181357 1.360416 1.367475 1.418889 1.410664 1.576679 1.761760 1.997694 1.641612 2.355998 1.337298 2.121871 1.347557 2.321270 1.897597 2.546868 2.511994 1.617035 1.484099 2.253846 2.038577 1.726128 1.780151 1.510486 1.595911 1.335283 1.552782 1.533271 1.801923 1.935775 1.539041 1.492166 1.383683 1.192278 1.488390 1.533019 1.311287 1.255979 1.334149 1.525219 1.602170 1.957172 1.849205 1.472853 1.481715 1.450067 1.326245 1.648887 1.384744 1.265233 1.359356 1.768029 1.125983 1.591062 1.649861 1.630733 1.603593 1.561140 2.167540 2.046654 2.066786 1.733583 2.268364 2.522872 1.920736 1.955400 2.059209 2.531663 2.095121 2.260552 1.903974 2.141509 2.061299 2.258374 2.075267 2.052462 1.970695 2.876148 1.648800 2.006047 2.250104 2.076630 2.336645 2.424281 2.208383 2.678344 2.477274 2.147548 2.425613 2.606695 2.264084 2.094854 2.306299 2.279317 2.505095 2.375297 2.503964 2.650751 2.815850 2.681045 2.654724 2.640707 2.879282 2.826085 2.584898 2.940339 2.846736 2.779194 2.940878 2.839481 2.850178 2.921569 2.846139 2.773606 2.625398 2.770900 2.801039 2.912286 2.838794 2.671411 2.762831 2.839510 3.018429 3.272266 3.283193 2.936701 3.363881 3.363560 3.854054 3.296861 4.899542 4.980159 5.097103 57.409289 57.405336 57.410311 57.409912 57.401086 57.401712 57.390542 57.400042 57.375803 57.393256 57.387204 80.084368 80.065371 80.069934 105.849898 105.848218 105.842773 8.121211782275D+02 PT4320.700S 2017-07-30T15:26:48.000+02:00 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 O O O N N N C C C C C C C C C C C H H H H H H H H H H 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13243 0.85924 0.95177 0.90282 1.07828 1.26401 1.06667 0.25185 0.47948 0.28893 1.13273 0.85892 0.98933 0.93202 0.96808 1.30793 1.02055 0.21841 0.44638 0.37733 1.13255 0.85915 0.97874 0.85538 1.17761 1.02333 1.17346 0.34149 0.37263 0.31772 1.15942 0.83073 0.84336 0.71847 0.96661 0.92048 1.12910 0.13655 0.05150 0.41050 1.16051 0.82957 0.96308 0.85796 0.99963 0.88618 0.79550 0.07980 0.14450 0.22707 1.15981 0.83030 0.89491 0.74292 1.15011 0.81662 0.94149 0.26765 0.28605 -0.09440 1.17435 0.81398 0.72959 0.66069 0.80125 0.87788 0.91974 0.00980 0.08056 0.14167 1.17430 0.81419 0.72537 0.64588 0.88369 0.86065 0.91299 0.15937 0.12357 0.17795 1.17426 0.81422 0.72576 0.64276 0.87433 0.87509 0.92874 0.12637 0.14270 0.18274 1.17447 0.81408 0.75151 0.55663 0.91530 0.86257 0.74463 0.04506 0.08683 0.05475 1.17440 0.81396 0.75828 0.38931 0.90819 0.77327 0.90731 -0.16505 0.22013 -0.22968 1.17440 0.81401 0.75672 0.55523 0.95820 0.73729 0.91274 0.17777 0.22198 0.00949 1.17440 0.81409 0.75990 0.55274 0.89523 0.76281 0.93218 0.16653 0.22580 0.20894 1.17471 0.81400 0.81714 0.21714 0.78169 0.72163 0.91116 0.06549 0.14657 0.02411 1.17440 0.81412 0.75689 0.51592 0.91286 0.75419 0.94390 -0.07079 0.24314 0.14988 1.17444 0.81420 0.76898 0.50448 0.93929 0.75161 0.88707 0.16613 0.22023 0.10303 1.17416 0.81434 0.72761 0.71734 0.95531 0.93597 0.85787 0.21655 0.21520 0.14253 0.51203 0.21854 0.51229 0.23655 0.51359 0.24018 0.51196 0.22937 0.50966 0.24137 0.50279 0.18300 0.51022 0.20005 0.51644 0.23665 0.51342 0.25398 0.51589 0.23884 0.50028 0.23578 0.50442 0.25156 0.50461 0.24604 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 O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.275494 -0.251687 -0.232053 -0.166714 0.056199 0.004546 -0.209505 -0.477958 -0.486975 -0.005816 0.449888 -0.317836 -0.492613 0.326348 -0.194508 -0.329463 -0.756880 0.269431 0.251168 0.246232 0.258672 0.248978 0.314215 0.289728 0.246906 0.232601 0.245271 0.263943 0.244020 0.249355 0.00000 1.30820407e-01 -1.39165480e+00 5.83650080e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3325 -3.5372 1.4835 3.8501 -123.3580 -106.4318 -82.5916 4.2943 -7.6046 7.1823 -19.2309 -2.3047 21.5356 4.2943 -7.6046 7.1823 29.2215 -6.5027 19.0279 18.3635 16.3831 46.7436 18.0304 -0.3662 8.5850 -10.3018 -4601.7583 -728.3823 -1079.1833 120.1449 -138.0151 158.0307 34.6060 -27.5062 1.5879 -800.6557 -680.2279 -322.4303 17.0806 -36.5392 38.8511 0 -815.8037803 9.801E-9 3.915E-5 -14.2976955,-1.7134792,16.0111747,3.1927363,-5.6538658,5.3398912 C01 [X(C11H13N3O3)] 0.1308204 -1.3916548 0.5836501 @ -0.000096267 0.000034346 0.000078637 0.000087640 -0.000026230 -0.000013269 -0.000051127 0.000001408 -0.000044559 0.000016999 -0.000174708 0.000027878 -0.000102574 0.000155270 -0.000022472 0.000000481 0.000009451 -0.000003434 -0.000062236 0.000009608 0.000011270 0.000014881 0.000000757 0.000017205 -0.000025588 -0.000003739 -0.000012444 0.000070847 0.000021602 -0.000093376 0.000018512 0.000011514 0.000000471 -0.000007938 0.000005994 -0.000003371 -0.000009539 -0.000034067 0.000010525 0.000130042 -0.000028341 0.000030138 0.000006577 0.000004340 0.000004783 0.000000755 0.000006980 0.000000907 -0.000005416 0.000002697 0.000002651 0.000010853 0.000003631 -0.000001385 -0.000000773 -0.000008647 -0.000008998 -0.000001302 0.000009692 -0.000006350 -0.000001363 -0.000003757 0.000009785 0.000005501 -0.000002365 0.000009629 0.000000534 0.000000824 0.000011962 0.000000655 -0.000005032 0.000001771 0.000001758 0.000001720 -0.000002385 -0.000003752 -0.000001171 -0.000000627 0.000001748 -0.000000218 -0.000000779 -0.000001229 0.000003918 -0.000004580 0.000001810 0.000006751 0.000003065 -0.000000491 -0.000002230 -0.000002650 222.1359999999999 AuxInfo=1/0/N:17,15,12,8,9,16,13,14,11,7,10,6,5,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.2,13.2,15.1,16.1/rA:30OO1O1NN2N2CCCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s2s4;;s4;s7;s8;s1s4s9;s7;s11;s6s11;s1s3;s12;s6s15;s14;s7;s8;s8;s9;s9;s10;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000149448 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H13N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1359999999999 0 1 AuxInfo=1/0/N:17,15,12,8,9,16,13,14,11,7,10,6,5,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.2,13.2,15.1,16.1/rA:30OO1O1NN2N2CCCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s2s4;;s4;s7;s8;s1s4s9;s7;s11;s6s11;s1s3;s12;s6s15;s14;s7;s8;s8;s9;s9;s10;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6247.inp" -scrdir="/scratch/" chk=000149448-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 000149448 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000250 0.000063 0.045510 0.012676 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.898901e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1207.7343220821 196 460 196 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 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 0 222.1359999999999 AuxInfo=1/0/N:17,15,12,8,9,16,13,14,11,7,10,6,5,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.2,13.2,15.1,16.1/rA:30OO1O1NN2N2CCCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s2s4;;s4;s7;s8;s1s4s9;s7;s11;s6s11;s1s3;s12;s6s15;s14;s7;s8;s8;s9;s9;s10;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.047949 0.000000 2.338952 3.730857 0.000000 2.404725 2.233479 4.004065 0.000000 3.153250 1.286193 4.425037 1.383627 0.000000 6.107395 6.755196 8.364298 4.965158 5.602790 0.000000 3.463413 3.609632 5.244477 1.484359 2.484665 3.825107 0.000000 3.646760 4.477136 5.065991 2.348298 3.604444 4.587568 1.564470 0.000000 2.500292 4.199453 3.735414 2.373567 3.710674 5.434093 2.459254 1.553451 0.000000 1.491412 2.737529 2.773144 1.470701 2.529124 5.834646 2.484328 2.457875 1.544352 0.000000 3.866240 4.468827 6.024875 2.524753 3.355182 2.458197 1.528679 2.583726 3.266051 3.415733 0.000000 3.398645 4.548759 5.726205 2.946243 3.694000 2.845230 2.591738 3.497122 3.593634 3.534050 1.415923 0.000000 5.271642 5.706780 7.414697 3.807035 4.501745 1.363865 2.539861 3.366293 4.375893 4.751820 1.418937 2.426702 0.000000 1.416003 3.470019 1.246851 3.558931 4.026873 7.509823 4.771485 4.817960 3.503698 2.470014 5.277510 4.756780 6.685935 0.000000 4.586938 5.821508 6.921562 4.349700 4.987527 2.443517 3.867113 4.697582 4.836254 4.904252 2.436549 1.412943 2.760091 5.859761 0.000000 5.798535 6.779065 8.127583 5.151877 5.776825 1.366993 4.309287 5.105409 5.594925 5.868257 2.783776 2.435488 2.330638 7.133993 1.413119 0.000000 2.398072 4.318166 2.470890 4.632195 4.936918 7.984981 5.800047 6.027186 4.744924 3.777711 5.989139 5.146078 7.368616 1.509250 5.985980 7.365601 0.000000 4.398846 3.824480 6.005681 2.109705 2.595912 4.036596 1.103989 2.218613 3.382391 3.313719 2.158868 3.397544 2.697160 5.633055 4.547427 4.761154 6.690437 0.000000 4.404786 5.503816 5.935648 3.306653 4.561506 4.164370 2.224317 1.101254 2.221156 3.410086 2.694101 3.639649 3.087849 5.617154 4.597000 4.775705 6.728775 2.789203 0.000000 4.308135 4.641358 5.328845 2.796494 3.832401 5.407541 2.192171 1.104866 2.199799 2.912360 3.475519 4.505891 4.114849 5.315953 5.731520 6.067267 6.654409 2.387955 1.790149 0.000000 3.122194 4.821774 3.673739 3.265630 4.504412 6.414265 3.419917 2.226612 1.101230 2.201410 4.328490 4.674609 5.351623 3.765562 5.875839 6.610912 5.099736 4.211170 2.762264 2.458677 0.000000 2.472614 4.779137 4.025722 2.944736 4.289220 5.105480 2.908437 2.202033 1.103968 2.162313 3.188711 3.174113 4.268337 3.536608 4.232058 5.059707 4.516119 3.960296 2.455361 3.093420 1.786276 0.000000 2.102012 2.592779 2.273505 2.131307 2.767061 6.854234 3.276223 3.126709 2.252571 1.105490 4.409650 4.601648 5.707330 2.468747 5.981482 6.942852 3.929029 3.885432 4.153098 3.223942 2.448503 3.044388 0.000000 2.444641 3.916148 4.778322 2.613791 3.326892 3.940352 2.825874 3.633356 3.301654 2.920813 2.182895 1.095222 3.428350 3.737533 2.187050 3.436851 4.057661 3.742485 4.007317 4.607043 4.339960 2.883909 3.946609 0.000000 5.927660 6.056646 7.916556 4.158338 4.793928 2.086371 2.744868 3.407869 4.701925 5.163561 2.191182 3.432655 1.098404 7.321314 3.857753 3.305466 8.148162 2.525410 3.068702 3.899201 5.570983 4.790096 6.004852 4.353790 0.000000 4.796483 6.250135 7.068574 5.022034 5.590681 3.421516 4.771889 5.553071 5.447619 5.411049 3.438202 2.187021 3.853965 5.914930 1.094580 2.178204 5.766443 5.514780 5.493466 6.612488 6.445621 4.727334 6.464170 2.536783 4.951054 0.000000 6.744449 7.785808 9.076156 6.230216 6.813571 2.091894 5.403198 6.157759 6.615647 6.914066 3.878976 3.439086 3.305656 8.035724 2.190474 1.095758 8.136269 5.824303 5.753555 7.121872 7.607782 6.004392 7.996611 4.360352 4.171902 2.527751 0.000000 2.802645 3.939998 3.058212 4.663836 4.668497 8.026827 5.914557 6.402614 5.292632 4.112293 6.064625 5.197916 7.432286 2.140873 6.006534 7.388382 1.105252 6.700781 7.164916 7.010929 5.774936 5.148440 4.244279 4.112330 8.220183 5.761543 8.143535 0.000000 2.537278 4.899393 3.268080 4.810618 5.284487 7.470813 5.768948 5.987719 4.729714 4.017113 5.699591 4.685215 7.008267 2.163863 5.332943 6.725542 1.101883 6.740570 6.537770 6.758611 5.176481 4.254442 4.429392 3.641989 7.875340 4.990833 7.413175 1.782267 0.000000 3.327016 5.134300 2.654133 5.585702 5.874727 9.039895 6.779349 6.873669 5.495927 4.598870 7.037371 6.211471 8.418569 2.147530 7.023778 8.406048 1.099669 7.666429 7.574905 7.434384 5.672821 5.284652 4.574091 5.130600 9.180467 6.754390 9.152401 1.793133 1.808992 0.000000 C11H13N3O3 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 0 222.1359999999999 AuxInfo=1/0/N:17,15,12,8,9,16,13,14,11,7,10,6,5,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.2,13.2,15.1,16.1/rA:30OO1O1NN2N2CCCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s2s4;;s4;s7;s8;s1s4s9;s7;s11;s6s11;s1s3;s12;s6s15;s14;s7;s8;s8;s9;s9;s10;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8038535 0.2920011 0.2656357 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= 8256 NPrTT= 42591 LenC2= 7546 LenP2D= 25180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.48D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 194 194 194 194 194 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -815.475031826069 -815.131298806571 0.343733019498 -815.598872288295 -0.467573481724 -815.762613273753 -0.163740985458 -815.739451946737 0.023161327016 -815.796060661438 -0.056608714701 -815.803245622791 -0.007184961353 -815.803669259359 -0.000423636568 -815.803828636365 -0.000159377006 -815.803831994946 -0.000003358582 -815.803798680706 0.000033314240 -815.803795927609 0.000002753097 -815.803799201333 -0.000003273723 -815.803799211109 -0.000000009776 -815.803799339486 -0.000000128378 -815.803799348548 -0.000000009062 -815.803799348860 -0.000000000312 -815.803799348856 0.000000000004 -815.803799348886 -0.000000000030 -815.803799349 19 8.121209978451e+02 -4.319928825555e+03 1.484269706279e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202001. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.93D-15 1.08D-09 XBig12= 3.10D+02 7.87D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.93D-15 1.08D-09 XBig12= 2.51D+02 3.53D+00. 90 vectors produced by pass 2 Test12= 8.93D-15 1.08D-09 XBig12= 1.24D+00 8.55D-02. 90 vectors produced by pass 3 Test12= 8.93D-15 1.08D-09 XBig12= 9.96D-04 3.13D-03. 69 vectors produced by pass 4 Test12= 8.93D-15 1.08D-09 XBig12= 1.88D-07 3.24D-05. 7 vectors produced by pass 5 Test12= 8.93D-15 1.08D-09 XBig12= 1.31D-11 3.82D-07. 2 vectors produced by pass 6 Test12= 8.93D-15 1.08D-09 XBig12= 1.86D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 438 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.031 -1.507 144.646 6.903 3.218 106.094 334.970 -6.322 269.601 31.188 5.775 194.718 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1913.200S 2017-07-30T15:34:55.000+02:00 -18.82072 -18.78834 -18.77631 -14.12275 -14.07953 -14.01024 -10.04593 -10.01551 -9.97919 -9.94815 -9.94594 -9.94077 -9.93463 -9.93245 -9.93170 -9.92856 -9.91883 -1.05429 -1.02118 -0.95079 -0.90090 -0.87481 -0.77014 -0.75246 -0.72553 -0.70393 -0.67686 -0.65121 -0.59025 -0.58739 -0.57014 -0.55337 -0.52203 -0.48788 -0.47196 -0.45994 -0.45586 -0.44711 -0.42885 -0.42378 -0.42016 -0.40970 -0.40383 -0.39524 -0.38722 -0.37616 -0.37016 -0.36782 -0.36524 -0.34953 -0.34690 -0.33868 -0.33200 -0.32505 -0.31540 -0.27779 -0.26871 -0.25598 -0.24726 -0.23869 -0.21098 -0.19518 -0.10815 -0.07270 -0.06369 -0.05878 0.03531 0.05540 0.06334 0.07564 0.08507 0.08569 0.09245 0.10243 0.10798 0.11087 0.11573 0.12751 0.12911 0.13120 0.14183 0.14334 0.15601 0.15809 0.16477 0.17335 0.18038 0.18473 0.20139 0.20509 0.21073 0.21647 0.22637 0.22920 0.24045 0.25320 0.25710 0.25896 0.26539 0.27004 0.28748 0.29550 0.31178 0.32200 0.32844 0.33246 0.34473 0.35213 0.35427 0.36091 0.36343 0.36986 0.38844 0.38869 0.39375 0.40166 0.41279 0.42189 0.43447 0.44903 0.45370 0.46494 0.47779 0.48687 0.49587 0.51558 0.52930 0.54277 0.55433 0.57251 0.58226 0.59612 0.60684 0.62339 0.62784 0.63475 0.65706 0.66174 0.67415 0.71748 0.72676 0.74372 0.74799 0.78770 0.82191 0.83935 0.84741 0.85785 0.86982 0.89517 0.91464 0.92741 0.93728 0.96071 0.97402 0.99149 1.00239 1.01693 1.03471 1.04253 1.06792 1.08537 1.10058 1.11403 1.12649 1.15083 1.17030 1.21227 1.23108 1.29239 1.30068 1.32699 1.43005 1.44463 1.45513 1.49066 1.59185 1.64642 1.77549 22.31179 22.36048 22.45593 22.48787 22.56433 22.57902 22.59563 22.60372 22.64030 22.65841 22.72005 31.31621 31.46113 31.50772 41.46033 41.50278 41.51704 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 O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.275522 -0.251684 -0.232061 -0.166680 0.056235 0.004657 -0.209297 -0.478148 -0.486958 -0.005905 0.449766 -0.317828 -0.492722 0.326410 -0.194439 -0.329580 -0.756861 0.269427 0.251194 0.246260 0.258690 0.248990 0.314227 0.289745 0.246934 0.232584 0.245277 0.263937 0.244005 0.249347 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 O O O N N N C C C C C C C C C C C -0.275522 -0.251684 -0.232061 -0.166680 0.056235 0.004657 0.060131 0.019306 0.020722 0.308323 0.449766 -0.028083 -0.245788 0.326410 0.038145 -0.084303 0.000428 0.00000 -2.51831628e-01 5.59333947e-01 -1.38510288e+00 1.81030650e+02 -1.50745644e+00 1.44645789e+02 6.90250256e+00 3.21812360e+00 1.06093504e+02 -14.7210 -3.0476 0.0001 0.0004 0.0005 6.7616 28.6084 41.4170 44.2079 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.5220 41.0677 44.1871 59.1499 63.2109 76.2586 117.0203 152.0499 187.2116 198.5889 215.9775 282.9019 288.1403 313.2223 340.9673 396.9269 410.7441 471.6081 503.6221 533.4541 556.5049 571.9816 595.6455 620.7029 656.3588 728.0018 763.2765 772.2878 812.8153 830.7918 847.7589 868.3181 907.3053 927.6037 941.8012 953.1309 983.8764 987.7802 1001.9790 1005.4250 1027.0540 1040.4404 1043.2785 1066.5371 1090.7171 1119.3072 1154.6603 1169.8850 1189.5362 1195.8125 1207.4759 1238.0688 1245.4573 1281.9857 1295.0763 1310.5215 1317.6019 1325.2714 1334.9703 1345.5187 1364.2756 1383.8767 1418.9102 1452.6723 1454.8960 1459.1715 1467.8077 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