Gaussian 09 GINC-KIMIK2068 CBGUSER 000056615 EM64L-G09RevD.01 24-May-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 262.20139999999986 0 1 AuxInfo=1/0/N:10,17,15,16,11,12,9,8,18,19,20,21,6,7,14,5,13,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1/rA:36O1NNN2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;s2;s2;s5;s5;s6s8;s6;s7;s7;s1s3;s13;s11;s12;s15s16;s14;s14;s4s18;s4s19;s8;s9;s3;s10;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12552.inp" -scrdir="/scratch/" chk=000056615.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000056615 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 21 13 3 5 6 13 24 20 21 7 8 9 10 11 12 9 22 23 25 26 27 15 28 16 29 14 18 19 17 30 17 31 32 20 33 21 34 35 36 1.2286 1.3504 1.373 1.3704 1.394 1.0144 1.3519 1.352 1.4425 1.3801 1.3774 1.4783 1.3949 1.3951 1.4168 1.0818 1.0812 1.0947 1.0949 1.095 1.3949 1.0875 1.3949 1.0874 1.4859 1.3746 1.3746 1.3946 1.086 1.3949 1.0861 1.086 1.3856 1.0837 1.3856 1.0831 1.0851 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 2 13 20 2 2 7 2 2 9 5 5 11 5 5 9 6 6 8 6 6 6 25 25 26 7 7 15 7 7 16 1 1 3 13 13 18 11 11 17 12 12 17 15 15 16 14 14 20 14 14 21 4 4 18 4 4 19 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 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 18 18 18 19 19 19 20 20 20 21 21 21 5 6 6 13 24 24 21 7 8 8 9 10 10 11 12 12 9 22 22 8 23 23 25 26 27 26 27 27 15 28 28 16 29 29 3 14 14 18 19 19 17 30 30 17 31 31 16 32 32 20 33 33 21 34 34 18 35 35 19 36 36 125.367 124.9071 109.7252 120.2485 115.3119 124.2593 116.3705 123.5904 107.5435 128.8659 107.8413 122.4991 129.6595 119.9736 120.0348 119.9916 107.5169 125.9094 126.5737 107.3731 125.8777 126.7492 110.8191 111.0148 110.9458 107.7161 108.5516 107.664 120.0098 120.924 119.0662 119.9931 120.9087 119.0982 124.6221 119.2055 116.1661 118.9701 118.9728 122.0571 119.9962 120.0026 120.0012 119.9987 120.0109 119.9904 120.0107 120.0007 119.9886 116.7469 123.0111 120.2412 116.748 124.206 119.0209 124.0398 115.1679 120.7922 124.0377 115.1532 120.8079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 3 3 6 6 3 3 5 5 2 2 24 24 21 21 20 20 2 2 8 8 2 2 7 7 2 2 10 10 2 2 2 9 9 9 5 5 12 12 5 5 11 11 5 5 22 22 7 7 28 28 7 7 29 29 1 1 3 3 13 13 19 19 13 13 18 18 11 11 30 30 12 12 31 31 14 14 33 33 14 14 34 34 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 3 3 3 3 5 5 5 5 6 6 6 6 13 13 13 13 20 20 21 21 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 15 15 15 15 16 16 16 16 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 13 24 13 24 7 8 7 8 9 10 9 10 1 14 1 14 18 35 19 36 11 12 11 12 9 22 9 22 8 23 8 23 25 26 27 25 26 27 15 28 15 28 16 29 16 29 6 23 6 23 17 30 17 30 17 31 17 31 18 19 18 19 20 33 20 33 21 34 21 34 16 32 16 32 15 32 15 32 4 35 4 35 4 36 4 36 87.9499 -87.3743 -92.3781 92.2977 -0.4226 179.7504 179.8631 0.0362 -179.7461 0.1411 -0.0302 179.857 1.2568 -177.8197 176.1414 -2.9351 -0.0052 -179.9115 0.0059 -179.5877 -89.7881 90.2557 90.0 -89.9561 -0.0277 179.9486 -179.8426 0.1337 0.0124 179.9887 -179.8641 0.1123 63.4415 -176.8999 -57.2234 -116.6979 2.9606 122.6371 -179.9487 0.0169 0.0074 179.9731 179.9571 -0.0926 0.001 179.9513 0.0096 -179.9665 -179.9665 0.0574 -0.0093 -179.9908 -179.9756 0.0429 -0.0076 179.9728 -179.9587 0.0216 -26.0592 153.8806 153.0702 -26.9901 179.9317 -0.3894 -0.0062 179.6728 -179.9311 -1.7783 0.0067 178.1596 0.0028 -179.9852 179.9843 -0.0037 0.0057 179.9936 -179.9747 0.0132 0.0054 179.9066 -179.683 0.2182 -0.0067 179.565 -178.2597 1.312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 63321 LenC2= 10964 LenP2D= 35361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.01D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00481 0.00640 0.00990 0.01517 0.01699 0.01810 0.01938 0.01983 0.02014 0.02070 0.02136 0.02143 0.02154 0.02158 0.02159 0.02161 0.02167 0.02170 0.02195 0.02293 0.02303 0.02313 0.02349 0.02357 0.02400 0.02517 0.02592 0.03295 0.04821 0.05085 0.07207 0.07532 0.14486 0.15816 0.15945 0.15956 0.15991 0.15993 0.15999 0.16000 0.16003 0.16005 0.16016 0.16053 0.16057 0.16143 0.16213 0.20130 0.21993 0.22007 0.22040 0.22451 0.22832 0.22965 0.23666 0.24002 0.24510 0.24824 0.25119 0.25303 0.25613 0.28079 0.31604 0.34239 0.34269 0.34320 0.34545 0.35133 0.35239 0.35269 0.35278 0.35308 0.35386 0.35403 0.35555 0.35606 0.35797 0.35845 0.36002 0.39000 0.40105 0.42237 0.42721 0.43729 0.44004 0.44908 0.45337 0.46447 0.46547 0.46637 0.46881 0.47057 0.47448 0.49008 0.49685 0.50325 0.50550 0.53308 0.54075 0.55908 0.90735 RFO step: Lambda=-8.36942857D-08. 1 2 0.00127454 0.00000093 0.00000081 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.38576 2.63743 2.68486 2.66827 2.64176 1.93392 2.58635 2.58052 2.77987 2.64944 2.64225 2.83250 2.69328 2.69104 2.71912 2.05790 2.05777 2.09082 2.08233 2.09253 2.66644 2.06955 2.66580 2.07095 2.85202 2.67677 2.68011 2.67359 2.07094 2.67395 2.07092 2.07027 2.66663 2.06714 2.67180 2.07031 2.06978 2.07048 2.17871 2.15223 1.93417 2.13268 2.03307 2.10851 2.04117 2.16361 1.84534 2.27408 1.85435 2.12793 2.30065 2.12929 2.08665 2.06673 1.89674 2.17488 2.20921 1.89401 2.18025 2.20864 1.94535 1.91113 1.96162 1.88543 1.87666 1.88093 2.10438 2.08807 2.08916 2.10889 2.07765 2.09655 2.14506 2.14057 1.99755 2.05627 2.16488 2.06170 2.10308 2.08616 2.09377 2.09925 2.08899 2.09488 2.08388 2.09962 2.09967 2.07643 2.08651 2.12019 2.07353 2.12962 2.07922 2.15603 2.01886 2.10830 2.15732 2.02043 2.10541 1.89425 -1.10508 -1.46936 1.81449 -0.21353 2.94567 3.12622 0.00224 -2.95913 0.20377 -0.01214 -3.13243 -0.03717 3.10743 2.95613 -0.18245 -0.00651 3.13294 0.01115 -3.12325 -0.70274 2.47374 2.41662 -0.69008 0.00839 3.08034 -3.11404 -0.04210 0.01703 -3.10054 3.13435 0.01679 1.08232 -3.11572 -1.02588 -2.03183 0.05332 2.14316 -3.12186 -0.04077 -0.01477 3.06632 3.11049 -0.04675 0.00254 3.12848 -0.01622 3.10085 -3.08643 0.03064 0.01197 3.13290 -3.06909 0.05185 0.01263 -3.14041 -3.11315 0.01700 -0.41715 2.69636 2.72145 -0.44823 3.13502 0.00376 0.01981 -3.11145 -3.12899 -0.03126 -0.01556 3.08217 0.00333 3.13736 -3.11752 0.01651 -0.01554 3.13361 3.13754 0.00350 -0.00904 3.13480 3.12201 -0.01734 -0.00008 3.13398 -3.09910 0.03496 0.00000 0.00008 -0.00008 -0.00005 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00005 0.00005 0.00000 -0.00002 0.00004 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00004 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00005 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00011 -0.00020 -0.00018 0.00001 0.00000 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-0.00027 -0.00084 -0.00154 0.00037 -0.00033 -0.00054 -0.00061 -0.00033 -0.00039 -0.00001 0.00007 0.00001 0.00003 -0.00027 -0.00016 -0.00031 -0.00020 0.00007 0.00000 0.00010 0.00003 -0.00032 -0.00010 0.00049 0.00070 -0.00151 -0.00152 -0.00165 -0.00242 -0.00243 -0.00255 0.00015 0.00012 0.00003 0.00001 -0.00004 0.00001 0.00006 0.00011 0.00016 -0.00007 0.00024 0.00001 -0.00008 -0.00011 -0.00006 -0.00008 -0.00010 -0.00010 -0.00015 -0.00015 0.00012 -0.00003 0.00018 0.00003 -0.00013 -0.00007 0.00001 0.00007 0.00014 0.00015 -0.00001 0.00000 0.00004 0.00002 0.00007 0.00005 0.00005 0.00007 0.00005 0.00007 0.00000 -0.00009 -0.00006 -0.00014 0.00000 -0.00002 -0.00001 -0.00003 2.38573 2.63758 2.68463 2.66808 2.64177 1.93391 2.58628 2.58059 2.77991 2.64960 2.64241 2.83251 2.69320 2.69116 2.71901 2.05790 2.05779 2.09083 2.08234 2.09258 2.66648 2.06955 2.66573 2.07096 2.85201 2.67681 2.68021 2.67354 2.07096 2.67401 2.07093 2.07027 2.66667 2.06718 2.67173 2.07035 2.06979 2.07049 2.17879 2.15221 1.93433 2.13271 2.03311 2.10846 2.04114 2.16382 1.84530 2.27390 1.85427 2.12811 2.30057 2.12953 2.08644 2.06670 1.89670 2.17479 2.20933 1.89402 2.18005 2.20884 1.94555 1.91096 1.96167 1.88542 1.87663 1.88089 2.10438 2.08809 2.08915 2.10891 2.07752 2.09665 2.14515 2.14061 1.99743 2.05625 2.16504 2.06157 2.10312 2.08604 2.09385 2.09925 2.08898 2.09490 2.08385 2.09966 2.09966 2.07651 2.08640 2.12022 2.07359 2.12953 2.07925 2.15602 2.01896 2.10820 2.15735 2.02045 2.10536 1.89274 -1.10679 -1.46949 1.81416 -0.21263 2.94661 3.12592 0.00197 -2.95997 0.20223 -0.01177 -3.13276 -0.03771 3.10683 2.95580 -0.18284 -0.00652 3.13302 0.01116 -3.12322 -0.70301 2.47359 2.41632 -0.69027 0.00846 3.08034 -3.11394 -0.04207 0.01671 -3.10063 3.13484 0.01749 1.08080 -3.11725 -1.02753 -2.03425 0.05089 2.14061 -3.12171 -0.04065 -0.01474 3.06632 3.11045 -0.04674 0.00260 3.12860 -0.01606 3.10078 -3.08619 0.03065 0.01189 3.13280 -3.06914 0.05177 0.01253 -3.14051 -3.11330 0.01685 -0.41703 2.69633 2.72163 -0.44820 3.13489 0.00369 0.01982 -3.11138 -3.12885 -0.03111 -0.01557 3.08217 0.00337 3.13738 -3.11745 0.01656 -0.01550 3.13367 3.13758 0.00357 -0.00904 3.13471 3.12195 -0.01748 -0.00008 3.13396 -3.09911 0.03493 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000016 0.005803 0.001275 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.197392e-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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 21 13 3 5 6 13 24 20 21 7 8 9 10 11 12 9 22 23 25 26 27 15 28 16 29 14 18 19 17 30 17 31 32 20 33 21 34 35 36 1.2625 1.3957 1.4208 1.412 1.398 1.0234 1.3686 1.3656 1.471 1.402 1.3982 1.4989 1.4252 1.424 1.4389 1.089 1.0889 1.1064 1.1019 1.1073 1.411 1.0952 1.4107 1.0959 1.5092 1.4165 1.4183 1.4148 1.0959 1.415 1.0959 1.0955 1.4111 1.0939 1.4139 1.0956 1.0953 1.0957 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 3 3 5 2 2 13 20 2 2 7 2 2 9 5 5 11 5 5 9 6 6 8 6 6 6 25 25 26 7 7 15 7 7 16 1 1 3 13 13 18 11 11 17 12 12 17 15 15 16 14 14 20 14 14 21 4 4 18 4 4 19 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 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 18 18 18 19 19 19 20 20 20 21 21 21 5 6 6 13 24 24 21 7 8 8 9 10 10 11 12 12 9 22 22 8 23 23 25 26 27 26 27 27 15 28 28 16 29 29 3 14 14 18 19 19 17 30 30 17 31 31 16 32 32 20 33 33 21 34 34 18 35 35 19 36 36 124.8308 123.3137 110.8199 122.1937 116.486 120.8085 116.9502 123.9655 105.73 130.2952 106.2465 121.9216 131.8177 121.9995 119.5564 118.4149 108.6754 124.6112 126.5784 108.5189 124.9193 126.5458 111.4605 109.4999 112.3925 108.0274 107.5245 107.7691 120.5719 119.6375 119.7002 120.8304 119.0404 120.1232 122.9029 122.6455 114.4514 117.8157 124.0387 118.1268 120.4974 119.5279 119.9641 120.2784 119.6905 120.0279 119.3974 120.2991 120.3021 118.9707 119.5485 121.478 118.8047 122.0181 119.1303 123.5312 115.6721 120.7966 123.6056 115.7622 120.6309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 3 3 6 6 3 3 5 5 2 2 24 24 21 21 20 20 2 2 8 8 2 2 7 7 2 2 10 10 2 2 2 9 9 9 5 5 12 12 5 5 11 11 5 5 22 22 7 7 28 28 7 7 29 29 1 1 3 3 13 13 19 19 13 13 18 18 11 11 30 30 12 12 31 31 14 14 33 33 14 14 34 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 3 3 3 3 5 5 5 5 6 6 6 6 13 13 13 13 20 20 21 21 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 15 15 15 15 16 16 16 16 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 13 24 13 24 7 8 7 8 9 10 9 10 1 14 1 14 18 35 19 36 11 12 11 12 9 22 9 22 8 23 8 23 25 26 27 25 26 27 15 28 15 28 16 29 16 29 6 23 6 23 17 30 17 30 17 31 17 31 18 19 18 19 20 33 20 33 21 34 21 34 16 32 16 32 15 32 15 32 4 35 4 35 4 36 4 108.5324 -63.3167 -84.1883 103.9626 -12.2346 168.7746 179.1194 0.1286 -169.5457 11.675 -0.6956 -179.4749 -2.1297 178.0429 169.3738 -10.4537 -0.3732 179.5044 0.6389 -178.9488 -40.2641 141.7351 138.4623 -39.5386 0.4809 176.4906 -178.4216 -2.412 0.9755 -177.6476 179.5852 0.9621 62.0121 -178.5179 -58.7785 -116.4153 3.0547 122.7942 -178.8693 -2.3357 -0.8465 175.6871 178.2179 -2.6787 0.1456 179.2489 -0.9292 177.6656 -176.8394 1.7554 0.6857 179.5022 -175.8458 2.9708 0.7235 -179.9324 -178.3702 0.9739 -23.9007 154.4903 155.9273 -25.6817 179.6232 0.2154 1.1351 -178.2727 -179.2777 -1.7909 -0.8914 176.5953 0.1905 179.7575 -178.6208 0.9461 -0.8906 179.5424 179.7675 0.2006 -0.5178 179.6107 178.8781 -0.9934 -0.0047 179.5637 -177.5653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.20139999999986 AuxInfo=1/0/N:10,17,15,16,11,12,9,8,18,19,20,21,6,7,14,5,13,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1/rA:36O1NNN2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;s2;s2;s5;s5;s6s8;s6;s7;s7;s1s3;s13;s11;s12;s15s16;s14;s14;s4s18;s4s19;s8;s9;s3;s10;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.776749 0.000000 2.323507 1.350414 0.000000 4.965418 6.354984 5.022427 0.000000 3.448639 1.373001 2.419736 7.202408 0.000000 3.486568 1.370436 2.412422 7.247904 2.243513 0.000000 3.791426 2.481413 2.954419 7.010427 1.442496 3.625482 0.000000 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7.474056 0.000000 3.469372 1.411989 2.471085 7.362672 2.332031 0.000000 4.230414 2.553020 3.051106 7.368479 1.471044 3.739338 0.000000 4.697230 2.250403 3.593912 8.710348 1.402025 2.302922 2.607166 0.000000 4.541522 2.247978 3.583990 8.651224 2.308255 1.398217 3.754205 1.438896 0.000000 3.584326 2.545299 2.983267 7.071583 3.755332 1.498894 5.076235 3.782405 2.645084 0.000000 3.733345 3.129946 3.140696 6.612877 2.533222 4.460773 1.425221 3.788807 4.759504 5.595400 0.000000 5.648653 3.744293 4.273463 8.382186 2.501701 4.777305 1.424035 3.181602 4.513264 6.179216 2.447587 0.000000 1.262488 2.445646 1.397960 4.362658 3.514357 3.318442 3.887051 4.607895 4.514738 3.460422 3.485865 5.227494 0.000000 2.434606 3.765368 2.445129 2.854951 4.788198 4.633098 4.920939 5.967832 5.890406 4.544527 4.329746 6.134846 1.509224 0.000000 4.878832 4.507911 4.374036 6.996887 3.821433 5.854435 2.463315 5.000878 6.092928 6.983309 1.411021 2.820835 4.604685 5.147732 0.000000 6.462510 4.956646 5.251423 8.694785 3.802027 6.100534 2.465149 4.557701 5.902613 7.461215 2.825517 1.410679 6.033892 6.741513 2.443199 0.000000 6.146931 5.271888 5.297043 8.056345 4.324551 6.560813 2.853977 5.321524 6.583178 7.814707 2.453346 2.450529 5.778724 6.316286 1.414802 1.414992 0.000000 2.897231 4.914787 3.695460 2.449105 5.821383 5.801878 5.773897 7.032697 7.019509 5.689328 4.887258 6.998365 2.505852 1.416483 5.472963 7.422110 6.751641 0.000000 3.697485 4.308537 2.934173 2.449675 5.356848 5.080551 5.515332 6.497833 6.360797 4.867860 5.132383 6.554746 2.585623 1.418251 5.877061 7.160024 6.859103 2.431456 0.000000 4.294099 6.161181 4.852805 1.368640 7.066512 7.041775 6.928575 8.311764 8.296430 6.827748 6.011798 8.051510 3.803329 2.435980 6.402367 8.351362 7.603067 1.411119 2.768732 0.000000 4.848533 5.712147 4.328112 1.365554 6.708421 6.487152 6.727767 7.886443 7.772719 6.189410 6.208713 7.689872 3.855692 2.437774 6.741641 8.134084 7.699762 2.767335 1.413857 2.330663 0.000000 5.630987 3.302724 4.606250 9.672858 2.210438 3.353902 2.980800 1.088993 2.263601 4.803449 4.225704 3.140784 5.600069 6.952949 5.255854 4.428807 5.348405 7.967326 7.497954 9.249321 8.868532 0.000000 5.393702 3.300519 4.591420 9.571993 3.359159 2.209942 4.771633 2.263223 1.088922 3.029302 5.804351 5.414365 5.459077 6.829026 7.121789 6.807028 7.561879 7.951070 7.268920 9.227312 8.673082 2.736399 0.000000 3.244804 2.066201 1.023385 4.920274 2.886903 3.107576 3.202339 4.017973 4.121874 3.598682 3.368932 4.191083 2.113547 2.602159 4.417598 5.080008 5.177409 3.929718 2.625058 4.876014 3.949859 4.969681 5.124161 0.000000 2.930011 2.891775 3.089290 6.680408 4.166202 2.164327 5.368621 4.357059 3.338197 1.106412 5.628679 6.614811 3.092164 4.162532 7.000609 7.816181 7.989457 5.115544 4.709904 6.285091 5.973222 5.377619 3.750319 3.874633 0.000000 4.555620 3.439996 4.053713 8.082125 4.462704 2.136255 5.874188 4.159506 2.799553 1.101922 6.514892 6.882875 4.545165 5.621201 7.916173 8.223043 8.683041 6.736282 5.897348 7.858383 7.182977 5.063031 2.763534 4.626639 1.786892 0.000000 3.926170 2.885673 2.920209 6.521435 4.175993 2.176558 5.377592 4.386376 3.380741 1.107320 5.872764 6.419543 3.474349 4.249324 7.198497 7.655173 7.999486 5.498750 4.259307 6.481199 5.514685 5.430751 3.821007 3.266231 1.785532 1.784696 0.000000 2.746420 2.917685 2.751751 6.031052 2.762538 4.197081 2.185027 4.014258 4.715452 5.137965 1.095161 3.441715 2.700264 3.619546 2.172931 3.919023 3.441225 4.056195 4.645043 5.284631 5.734092 4.617452 5.749069 3.230152 4.976621 6.098508 5.461812 0.000000 6.269401 3.977171 4.704347 9.089138 2.701347 4.756529 2.178066 2.940497 4.260249 6.187905 3.439502 1.095897 5.823693 6.791533 3.916604 2.177778 3.443576 7.780513 7.095639 8.843732 8.277617 2.702442 5.030197 4.580832 6.778168 6.757332 6.423839 4.346992 0.000000 4.990917 5.200405 4.876063 6.714236 4.702104 6.555862 3.452000 5.918665 6.918504 7.559088 2.171677 3.916642 4.808143 5.148272 1.095896 3.437955 2.179781 5.185356 5.970031 6.007519 6.673899 6.224713 7.952928 4.960894 7.436139 8.535301 7.761168 2.494231 5.012451 0.000000 7.539412 5.879419 6.223434 9.606877 4.673608 6.941743 3.453969 5.245490 6.619072 8.328848 3.921389 2.173115 7.078613 7.753014 3.438439 1.095883 2.180627 8.456142 8.077140 9.333190 9.010817 4.954299 7.447908 5.975132 8.761045 9.034434 8.497675 5.014729 2.503529 4.346895 0.000000 7.052602 6.346869 6.290836 8.560387 5.420053 7.650127 3.949513 6.396123 7.674179 8.884922 3.445966 3.443898 6.688026 7.087070 2.183078 2.183281 1.095538 7.388959 7.598608 8.116359 8.305015 6.364691 8.644255 6.121714 9.032769 9.768003 9.042831 4.344992 4.349607 2.514921 2.516163 0.000000 2.596342 5.027663 4.007775 3.434921 5.834974 5.899072 5.762019 7.001452 7.029401 5.865855 4.755010 7.044295 2.687656 2.175150 5.326824 7.442850 6.693171 1.093884 3.426018 2.190865 3.860897 7.882889 7.939368 4.450729 5.171433 6.878803 5.876769 3.797019 7.879351 4.940997 8.510421 7.318756 0.000000 4.058014 3.961308 2.708896 3.419099 5.030394 4.600999 5.344507 6.057880 5.846927 4.379705 5.247917 6.288183 2.862235 2.204378 6.095619 7.019596 6.934046 3.442711 1.095561 3.862072 2.169634 7.062887 6.710639 2.187989 4.457184 5.353861 3.620263 4.904721 6.676045 6.372741 7.874179 7.738351 4.358367 0.000000 4.985068 7.082889 5.822460 2.090849 7.933381 7.971975 7.717250 9.185998 9.203273 7.758178 6.678206 8.836296 4.688714 3.437664 6.936679 9.036438 8.163893 2.184842 3.863453 1.095280 3.304687 10.093953 10.129723 5.901764 7.132401 8.772751 7.473906 5.917491 9.687559 6.390089 10.018472 8.583539 2.543153 4.955955 0.000000 5.822530 6.372468 5.026884 2.089445 7.356098 7.076705 7.394520 8.487567 8.342489 6.726856 6.996203 8.242640 4.763286 3.439174 7.494557 8.678936 8.329777 3.862420 2.185862 3.306220 1.095653 9.462294 9.208530 4.494555 6.630172 7.661171 5.919739 6.626324 8.748885 7.485659 9.480358 8.906811 4.955660 2.505674 4.173063 0.000000 0.4092723 0.2223765 0.1611444 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= 234 234 234 234 234 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 12246 NPrTT= 63321 LenC2= 10844 LenP2D= 34745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.00D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 235 235 235 235 235 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -894.652263528542 -894.762339903806 -0.110076375263 -894.866130100392 -0.103790196586 -894.256271062681 0.609859037711 -895.006670001138 -0.750398938457 -895.046270689742 -0.039600688603 -895.051132555642 -0.004861865900 -895.051401694468 -0.000269138826 -895.051453679035 -0.000051984567 -895.051459425540 -0.000005746505 -895.051505843368 -0.000046417828 -895.051509254635 -0.000003411266 -895.051507822703 0.000001431932 -895.051509511845 -0.000001689143 -895.051509573715 -0.000000061869 -895.051509575463 -0.000000001749 -895.051509575485 -0.000000000022 -895.051509575498 -0.000000000013 -895.051509575 18 8.922900994617e+02 -5.217241331058e+03 1.862944718863e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.16766618e-02 3.71540892e-02 1.09354217e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023722075 -0.008633276 -0.044037746 0.009584735 -0.006448374 -0.000537679 -0.020370969 0.005592491 0.003922575 -0.010152640 0.003206583 0.004685379 0.021462464 0.009807468 -0.004631943 -0.001379157 -0.034972427 -0.001094944 -0.003400195 -0.000219969 0.000432543 0.015221975 0.004266526 -0.002301931 0.009559949 -0.011897061 -0.001464803 -0.004577916 -0.003105926 0.000150434 -0.002833783 0.004125800 -0.014066809 0.001110747 0.003706655 0.012657395 -0.015360110 0.008758684 0.023347562 0.042649540 -0.015802777 0.002804612 -0.001816589 0.005860415 -0.009250615 0.001612285 0.006122309 0.010192869 -0.000765900 0.013441096 0.000666817 -0.007453253 0.012165596 -0.016672124 -0.011911477 -0.003877191 0.019607377 -0.016888950 0.011836337 -0.006662885 -0.018128627 -0.000129207 0.016342531 0.003468724 0.003285643 -0.000716015 0.001723635 -0.004798224 -0.000465347 -0.007259933 0.005644077 0.003598177 -0.007575201 -0.001836127 -0.004117709 0.003179795 -0.002676349 -0.000484868 -0.006465334 -0.002214640 0.006425298 -0.000795584 -0.005789433 -0.002595485 0.001699238 -0.005341548 0.003243204 -0.001039981 0.003393911 -0.005696296 0.001126760 0.003431207 0.005733913 -0.000268908 0.006920788 0.000248691 0.005499599 -0.001579810 -0.004458749 0.004060826 -0.004897924 0.003098836 -0.003809328 0.004572461 -0.004878933 -0.003428512 -0.001917783 0.006976668 0.044037746 0.010668513 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -895.079449582124 -895.079481193323 -0.000031611199 -895.079481164092 0.000000029231 -895.079550896671 -0.000069732580 -895.079552240705 -0.000001344034 -895.079551863642 0.000000377063 -895.079554323141 -0.000002459499 -895.079554360871 -0.000000037729 -895.079554362264 -0.000000001393 -895.079554362467 -0.000000000202 -895.079554362497 -0.000000000031 -895.079554362502 -0.000000000004 -895.079554363 12 8.906696191503e+02 -5.142333672963e+03 1.826375145739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13253 0.85913 0.97551 0.86520 1.28738 1.03362 1.05086 0.41694 0.37155 0.23320 1.15919 0.83102 0.82529 0.73315 0.87970 0.98887 1.19514 0.09242 0.12251 0.39880 1.15913 0.83115 0.82000 0.74275 0.90519 1.18294 1.01072 0.15011 0.42400 0.19026 1.15983 0.83028 0.89786 0.74483 1.12070 0.85279 0.92916 0.28566 0.23819 -0.06248 1.17431 0.81403 0.75605 0.32515 0.82060 0.90262 0.87043 -0.07205 -0.11507 0.23713 1.17439 0.81419 0.76350 0.28651 0.92799 0.78905 0.84069 -0.07245 -0.11653 0.20738 1.17434 0.81390 0.75250 0.44868 0.86405 0.89833 0.84518 0.00696 -0.09209 -0.01435 1.17432 0.81418 0.74558 0.54457 0.93382 0.88868 0.81063 0.18902 0.03031 0.26870 1.17432 0.81423 0.74436 0.53861 0.89593 0.92050 0.82061 0.06887 0.15311 0.27925 1.17416 0.81435 0.72160 0.72007 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0.50860 0.24794 0.50771 0.27193 0.51605 0.22153 0.51570 0.23996 0.51616 0.25623 0.51606 0.25827 0.51585 0.25433 0.50788 0.21935 0.51404 0.25575 0.51513 0.23531 0.51529 0.23801 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 O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.225917 -0.226087 -0.416234 0.003179 0.286797 0.385264 0.302500 -0.399825 -0.409805 -0.794518 -0.365866 -0.407105 0.182663 0.324609 -0.248134 -0.230011 -0.241527 -0.292805 -0.324953 -0.326095 -0.329020 0.255914 0.249749 0.331351 0.262963 0.243458 0.220364 0.262420 0.244338 0.227606 0.225670 0.229820 0.272770 0.230212 0.249556 0.246697 0.00000 8.20750128e-02 -4.40158121e-02 1.10938001e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2086 -0.1119 2.8198 2.8297 -131.5331 -112.4938 -121.9534 3.0890 4.8666 -6.3116 -9.5397 9.4996 0.0401 3.0890 4.8666 -6.3116 124.8188 12.5686 8.4211 24.4572 -8.8924 -1.5971 -29.2339 17.5115 -1.9475 28.7785 -6241.1912 -2688.7294 -648.3632 -72.6254 -2.3890 -119.5934 -30.8408 -212.4244 -72.1549 -1416.6766 -939.6196 -636.8437 -27.6319 -24.3157 -37.7322 0 -895.0795544 4.225E-9 3.648E-5 -7.0925216,7.062721,0.0298006,2.29657,3.6182348,-4.6925396 C01 [X(C17H15N3O1)] 0.082075 -0.0440158 1.10938 @ 0.000001105 0.000009560 -0.000005386 0.000201700 -0.000049408 0.000024975 -0.000096771 0.000018482 0.000009988 -0.000006962 0.000013437 -0.000042439 -0.000126220 -0.000003228 0.000024721 -0.000099501 0.000037915 -0.000053866 -0.000047873 -0.000008994 -0.000063660 0.000037269 -0.000072408 -0.000015806 0.000080505 0.000058578 0.000045442 0.000014674 0.000003212 0.000003865 0.000016668 -0.000010198 0.000010482 0.000028377 0.000054157 0.000033065 0.000003325 0.000005402 -0.000027704 0.000080198 -0.000028179 0.000003515 0.000023135 0.000020812 0.000021654 0.000007604 -0.000036469 0.000005435 -0.000026918 0.000006762 -0.000023971 -0.000029169 0.000008703 0.000000064 -0.000076076 0.000024631 0.000022004 -0.000032044 -0.000004526 0.000032164 0.000040693 -0.000014931 0.000008852 -0.000001531 0.000012904 0.000000563 -0.000014355 -0.000016024 -0.000003612 0.000003704 0.000007954 -0.000003223 -0.000013774 -0.000001343 0.000003441 0.000009902 0.000001308 -0.000001925 -0.000005284 -0.000003376 0.000008212 -0.000004112 -0.000001368 0.000002315 0.000000464 -0.000013421 -0.000002715 -0.000005072 -0.000007407 -0.000008727 0.000000143 0.000001082 0.000005271 0.000001913 0.000001648 0.000001453 0.000015691 -0.000007267 -0.000009025 0.000008857 -0.000006807 0.000005713 0.000008348 0.000002022 -0.000010045 0.000001386 -0.000003213 -0.000001092 262.20139999999986 AuxInfo=1/0/N:10,17,15,16,11,12,9,8,18,19,20,21,6,7,14,5,13,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1/rA:36O1NNN2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;s2;s2;s5;s5;s6s8;s6;s7;s7;s1s3;s13;s11;s12;s15s16;s14;s14;s4s18;s4s19;s8;s9;s3;s10;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000056615 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H15N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.20139999999986 0 1 AuxInfo=1/0/N:10,17,15,16,11,12,9,8,18,19,20,21,6,7,14,5,13,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1/rA:36O1NNN2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;s2;s2;s5;s5;s6s8;s6;s7;s7;s1s3;s13;s11;s12;s15s16;s14;s14;s4s18;s4s19;s8;s9;s3;s10;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13482.inp" -scrdir="/scratch/" chk=000056615-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000056615 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000049 0.057870 0.017297 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.519836e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1530.2093272550 240 564 240 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.20139999999986 AuxInfo=1/0/N:10,17,15,16,11,12,9,8,18,19,20,21,6,7,14,5,13,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1/rA:36O1NNN2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;s2;s2;s5;s5;s6s8;s6;s7;s7;s1s3;s13;s11;s12;s15s16;s14;s14;s4s18;s4s19;s8;s9;s3;s10;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.830251 0.000000 2.337868 1.395666 0.000000 5.122414 6.524065 5.140277 0.000000 3.778831 1.420769 2.496312 7.474056 0.000000 3.469373 1.411990 2.471086 7.362673 2.332030 0.000000 4.230415 2.553021 3.051107 7.368479 1.471045 3.739339 0.000000 4.697230 2.250403 3.593912 8.710348 1.402025 2.302922 2.607166 0.000000 4.541522 2.247978 3.583990 8.651224 2.308255 1.398216 3.754206 1.438896 0.000000 3.584326 2.545299 2.983267 7.071584 3.755332 1.498894 5.076235 3.782405 2.645084 0.000000 3.733346 3.129946 3.140697 6.612878 2.533222 4.460774 1.425221 3.788807 4.759504 5.595401 0.000000 5.648654 3.744293 4.273463 8.382187 2.501701 4.777305 1.424035 3.181602 4.513265 6.179216 2.447586 0.000000 1.262488 2.445646 1.397961 4.362659 3.514357 3.318443 3.887051 4.607894 4.514738 3.460422 3.485866 5.227494 0.000000 2.434606 3.765368 2.445129 2.854951 4.788198 4.633099 4.920939 5.967832 5.890406 4.544527 4.329746 6.134846 1.509224 0.000000 4.878833 4.507911 4.374037 6.996887 3.821434 5.854436 2.463315 5.000878 6.092928 6.983310 1.411022 2.820835 4.604686 5.147732 0.000000 6.462510 4.956646 5.251422 8.694785 3.802027 6.100534 2.465148 4.557700 5.902613 7.461215 2.825516 1.410679 6.033892 6.741513 2.443198 0.000000 6.146932 5.271888 5.297044 8.056346 4.324551 6.560813 2.853977 5.321524 6.583179 7.814708 2.453346 2.450529 5.778725 6.316286 1.414802 1.414991 0.000000 2.897230 4.914786 3.695460 2.449106 5.821383 5.801878 5.773897 7.032697 7.019509 5.689328 4.887258 6.998365 2.505852 1.416483 5.472963 7.422109 6.751641 0.000000 3.697485 4.308536 2.934173 2.449676 5.356847 5.080551 5.515332 6.497833 6.360796 4.867860 5.132384 6.554745 2.585624 1.418251 5.877061 7.160023 6.859103 2.431457 0.000000 4.294099 6.161181 4.852805 1.368640 7.066511 7.041776 6.928575 8.311764 8.296429 6.827748 6.011798 8.051510 3.803330 2.435979 6.402367 8.351361 7.603067 1.411119 2.768733 0.000000 4.848532 5.712146 4.328112 1.365555 6.708420 6.487152 6.727767 7.886442 7.772718 6.189410 6.208713 7.689872 3.855693 2.437774 6.741641 8.134084 7.699763 2.767335 1.413857 2.330663 0.000000 5.630987 3.302724 4.606250 9.672858 2.210438 3.353902 2.980800 1.088993 2.263601 4.803449 4.225704 3.140784 5.600068 6.952949 5.255854 4.428807 5.348405 7.967325 7.497954 9.249321 8.868531 0.000000 5.393702 3.300519 4.591420 9.571993 3.359159 2.209941 4.771634 2.263224 1.088922 3.029302 5.804351 5.414366 5.459076 6.829026 7.121790 6.807028 7.561879 7.951069 7.268919 9.227311 8.673082 2.736399 0.000000 3.244804 2.066201 1.023384 4.920275 2.886903 3.107576 3.202338 4.017972 4.121873 3.598682 3.368932 4.191082 2.113547 2.602159 4.417598 5.080008 5.177409 3.929718 2.625057 4.876014 3.949860 4.969680 5.124160 0.000000 2.930011 2.891775 3.089290 6.680408 4.166202 2.164328 5.368621 4.357059 3.338197 1.106413 5.628679 6.614812 3.092163 4.162532 7.000609 7.816181 7.989458 5.115544 4.709904 6.285091 5.973221 5.377619 3.750319 3.874632 0.000000 4.555621 3.439996 4.053713 8.082126 4.462704 2.136255 5.874189 4.159506 2.799552 1.101922 6.514892 6.882875 4.545165 5.621202 7.916174 8.223043 8.683042 6.736282 5.897348 7.858383 7.182978 5.063031 2.763533 4.626639 1.786893 0.000000 3.926170 2.885673 2.920209 6.521436 4.175993 2.176558 5.377592 4.386376 3.380741 1.107320 5.872764 6.419543 3.474349 4.249325 7.198498 7.655172 7.999487 5.498750 4.259306 6.481199 5.514685 5.430751 3.821007 3.266230 1.785533 1.784696 0.000000 2.746421 2.917684 2.751751 6.031052 2.762538 4.197081 2.185027 4.014257 4.715452 5.137966 1.095162 3.441715 2.700263 3.619546 2.172932 3.919022 3.441226 4.056194 4.645043 5.284630 5.734092 4.617452 5.749069 3.230151 4.976621 6.098508 5.461812 0.000000 6.269401 3.977171 4.704348 9.089139 2.701347 4.756529 2.178066 2.940497 4.260250 6.187906 3.439502 1.095897 5.823693 6.791533 3.916604 2.177778 3.443576 7.780512 7.095639 8.843732 8.277618 2.702442 5.030198 4.580832 6.778169 6.757332 6.423839 4.346992 0.000000 4.990917 5.200405 4.876063 6.714237 4.702103 6.555862 3.451999 5.918664 6.918503 7.559088 2.171677 3.916642 4.808144 5.148272 1.095895 3.437955 2.179781 5.185355 5.970031 6.007519 6.673899 6.224712 7.952928 4.960894 7.436139 8.535301 7.761168 2.494231 5.012451 0.000000 7.539413 5.879419 6.223434 9.606878 4.673608 6.941743 3.453969 5.245490 6.619073 8.328849 3.921389 2.173115 7.078613 7.753014 3.438439 1.095884 2.180627 8.456142 8.077140 9.333190 9.010817 4.954299 7.447908 5.975132 8.761045 9.034435 8.497675 5.014730 2.503529 4.346895 0.000000 7.052602 6.346869 6.290836 8.560387 5.420053 7.650127 3.949513 6.396123 7.674178 8.884922 3.445966 3.443898 6.688026 7.087070 2.183077 2.183281 1.095537 7.388958 7.598608 8.116358 8.305015 6.364691 8.644255 6.121714 9.032769 9.768003 9.042831 4.344992 4.349606 2.514920 2.516164 0.000000 2.596342 5.027663 4.007775 3.434921 5.834973 5.899073 5.762018 7.001452 7.029401 5.865855 4.755010 7.044295 2.687656 2.175150 5.326823 7.442849 6.693171 1.093884 3.426018 2.190865 3.860897 7.882888 7.939368 4.450728 5.171433 6.878804 5.876770 3.797019 7.879351 4.940997 8.510420 7.318755 0.000000 4.058014 3.961307 2.708895 3.419099 5.030393 4.600999 5.344507 6.057880 5.846926 4.379705 5.247917 6.288182 2.862235 2.204378 6.095619 7.019595 6.934046 3.442711 1.095561 3.862072 2.169634 7.062886 6.710638 2.187989 4.457184 5.353861 3.620263 4.904720 6.676046 6.372741 7.874179 7.738351 4.358367 0.000000 4.985068 7.082889 5.822459 2.090848 7.933380 7.971976 7.717249 9.185997 9.203272 7.758178 6.678206 8.836295 4.688715 3.437664 6.936679 9.036437 8.163893 2.184842 3.863453 1.095280 3.304687 10.093952 10.129722 5.901764 7.132400 8.772751 7.473906 5.917491 9.687558 6.390089 10.018471 8.583538 2.543152 4.955954 0.000000 5.822530 6.372467 5.026884 2.089445 7.356097 7.076705 7.394520 8.487566 8.342489 6.726855 6.996203 8.242640 4.763286 3.439174 7.494557 8.678936 8.329777 3.862420 2.185862 3.306220 1.095653 9.462293 9.208530 4.494555 6.630172 7.661171 5.919738 6.626323 8.748884 7.485659 9.480357 8.906811 4.955659 2.505674 4.173063 0.000000 C17H15N3O 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 0 262.20139999999986 AuxInfo=1/0/N:10,17,15,16,11,12,9,8,18,19,20,21,6,7,14,5,13,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1/rA:36O1NNN2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;s2;s2;s5;s5;s6s8;s6;s7;s7;s1s3;s13;s11;s12;s15s16;s14;s14;s4s18;s4s19;s8;s9;s3;s10;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4092722 0.2223765 0.1611444 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= 12246 NPrTT= 63321 LenC2= 10844 LenP2D= 34745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.00D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 234 234 235 235 235 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -894.702568981578 -894.796199337124 -0.093630355546 -894.896500336536 -0.100300999412 -894.264533925157 0.631966411379 -895.036075000115 -0.771541074958 -895.072142298150 -0.036067298036 -895.079166168633 -0.007023870483 -895.079533039098 -0.000366870465 -895.079587709312 -0.000054670214 -895.079597662248 -0.000009952936 -895.079544393018 0.000053269230 -895.079547759415 -0.000003366397 -895.079545088024 0.000002671391 -895.079548278695 -0.000003190672 -895.079548397433 -0.000000118738 -895.079548398760 -0.000000001327 -895.079548398919 -0.000000000159 -895.079548398998 -0.000000000079 -895.079548399 18 8.906696737000e+02 -5.142333722602e+03 1.826375173248e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194698 IEndB= 194698 NGot= 402653184 MDV= 402532967 LenX= 402532967 LenY= 402474926 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 5.61D+02 1.80D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.17D+02 2.44D+00. 108 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 7.54D-01 8.79D-02. 108 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 6.99D-04 4.00D-03. 85 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.50D-07 4.92D-05. 13 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 9.61D-12 2.97D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 2.34D-15 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 533 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.589 12.406 241.736 -12.878 -7.187 147.865 414.268 44.999 451.180 -40.639 -17.875 325.484 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4312.900S 2017-05-24T10:00:46.000+02:00 -18.76180 -14.08522 -14.08470 -14.01977 -10.03225 -9.95913 -9.95843 -9.95570 -9.94562 -9.93888 -9.93709 -9.93598 -9.92453 -9.90894 -9.90853 -9.90774 -9.90767 -9.90685 -9.90265 -9.89386 -9.89212 -0.99122 -0.94600 -0.88471 -0.83835 -0.78000 -0.76689 -0.71566 -0.71548 -0.70250 -0.67704 -0.67639 -0.62110 -0.61464 -0.59507 -0.57147 -0.55637 -0.54950 -0.54692 -0.52030 -0.50793 -0.48081 -0.45811 -0.44600 -0.44039 -0.41996 -0.41259 -0.41215 -0.40557 -0.39968 -0.39237 -0.38615 -0.37982 -0.37486 -0.37278 -0.36533 -0.36032 -0.35445 -0.34301 -0.34076 -0.33017 -0.32225 -0.30886 -0.30161 -0.27918 -0.26414 -0.25919 -0.23940 -0.23293 -0.22848 -0.22185 -0.21623 -0.17798 -0.10758 -0.07248 -0.05489 -0.03976 -0.02417 -0.00036 0.03528 0.03965 0.06277 0.07789 0.08804 0.08962 0.09260 0.10091 0.12082 0.12797 0.12878 0.13341 0.13523 0.13737 0.13766 0.14259 0.14453 0.15080 0.15628 0.17029 0.17256 0.17750 0.18154 0.18751 0.19339 0.20503 0.20929 0.21380 0.21870 0.23372 0.24133 0.24875 0.25319 0.26057 0.26479 0.26627 0.26821 0.27994 0.29127 0.30018 0.30394 0.30772 0.31404 0.32083 0.32343 0.33215 0.33298 0.34005 0.34547 0.35128 0.35736 0.35872 0.36299 0.36773 0.36956 0.37697 0.38342 0.38917 0.38979 0.39430 0.39937 0.40459 0.41524 0.41971 0.42618 0.42864 0.43311 0.44035 0.44749 0.45270 0.46228 0.47584 0.48380 0.48798 0.49149 0.51119 0.51470 0.53544 0.54377 0.56116 0.56985 0.57799 0.59569 0.60346 0.60553 0.61494 0.62648 0.62944 0.63791 0.64927 0.65642 0.65987 0.67934 0.68681 0.71551 0.73080 0.75363 0.76708 0.79163 0.80334 0.81094 0.82935 0.84039 0.86217 0.86964 0.89436 0.90551 0.91384 0.92608 0.93912 0.94187 0.94913 0.96203 0.98509 0.99072 1.00887 1.03588 1.04391 1.05417 1.08656 1.09577 1.10591 1.11238 1.11888 1.13457 1.15753 1.16866 1.19347 1.20447 1.26843 1.28367 1.29493 1.33131 1.35788 1.39615 1.42446 1.46669 1.47978 1.50793 1.77933 22.27941 22.30760 22.43088 22.48879 22.49327 22.49934 22.55308 22.58064 22.59010 22.61443 22.64077 22.64900 22.68228 22.69567 22.69857 22.75272 22.78007 31.44927 31.48688 31.50713 41.56820 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 O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.225995 -0.226200 -0.416418 0.003135 0.286962 0.385326 0.302293 -0.399825 -0.409779 -0.794537 -0.365712 -0.407054 0.182911 0.324555 -0.248137 -0.229956 -0.241548 -0.292673 -0.325004 -0.326085 -0.328961 0.255919 0.249727 0.331372 0.262948 0.243460 0.220338 0.262335 0.244337 0.227604 0.225653 0.229849 0.272710 0.230203 0.249552 0.246696 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N N C C C C C C C C C C C C C C C C C -0.225995 -0.226200 -0.085046 0.003135 0.286962 0.385326 0.302293 -0.143906 -0.160052 -0.067791 -0.103378 -0.162717 0.182911 0.324555 -0.020533 -0.004303 -0.011699 -0.019962 -0.094802 -0.076533 -0.082265 0.00000 1.68433031e-01 3.03424223e-02 -1.10029553e+00 2.37588673e+02 1.24057781e+01 2.41735959e+02 -1.28784651e+01 -7.18691863e+00 1.47865445e+02 -8.7168 -4.9978 -0.0006 -0.0006 -0.0004 2.9295 23.7269 26.4431 44.3298 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6674 26.4273 44.3139 61.2733 72.4535 81.6153 104.1922 135.9892 148.5317 171.8746 198.7215 232.9555 280.9784 300.2425 303.6792 321.7679 363.6941 388.5447 402.4128 410.0405 470.0716 502.6225 514.6578 549.0570 609.0941 612.9636 623.7326 644.0420 659.1863 659.9377 693.7254 706.1162 711.8741 752.8089 760.8219 777.1291 786.2014 838.4758 848.5071 856.7192 877.8258 890.9920 920.7006 929.3399 958.2899 969.5673 971.0090 978.9679 986.6792 988.3856 996.9355 1026.2789 1036.4598 1045.7424 1059.3626 1076.9336 1080.7531 1091.8738 1103.2917 1172.5874 1192.2567 1206.8258 1219.1545 1249.3643 1262.6156 1299.4510 1311.2510 1324.8587 1329.8102 1347.8979 1370.2941 1398.0415 1398.8411 1401.3607 1437.6395 1457.2991 1462.1158 1467.5644 1477.1974 1487.2646 1539.5248 1547.8985 1575.2134 1580.4476 1585.2372 1615.8956 1617.4881 2970.7429 3042.9036 3100.1116 3123.9971 3130.5541 3130.8885 3142.7035 3144.2710 3152.2016 3153.2636 3165.9482 3174.0626 3206.9603 3226.4218 3511.3896 5.1702 4.7625 4.0036 6.1947 4.2206 5.0727 4.0801 4.2134 1.1881 5.2170 3.8734 4.2647 5.2668 5.0488 3.7019 5.8815 2.4784 5.4100 6.4970 2.9052 3.8063 2.5175 1.6154 3.4475 4.4810 5.0656 6.3039 3.6417 6.7559 6.4821 4.0948 1.9474 5.3375 2.9227 1.6253 1.5999 3.4402 1.7322 1.3831 1.2452 6.2049 1.2648 2.4017 2.1858 4.2625 1.6250 1.6460 1.6331 1.4534 3.1407 1.3704 2.2244 1.3355 1.4456 2.4380 2.1088 1.6381 1.9963 2.9314 1.0553 1.1222 1.8949 1.3025 3.2006 2.5870 7.1673 1.7135 1.6082 2.3917 5.1643 5.1919 4.7714 1.9303 1.2406 2.4141 1.7151 1.1047 2.2986 1.1806 1.6892 5.7150 7.4717 5.5887 5.5873 6.1314 6.1965 8.6628 1.0388 1.0978 1.0964 1.0845 1.0876 1.0877 1.0897 1.0925 1.0964 1.0974 1.1016 1.0968 1.0927 1.1036 1.0781 0.0017 0.0020 0.0046 0.0137 0.0131 0.0199 0.0261 0.0459 0.0154 0.0908 0.0901 0.1364 0.2450 0.2682 0.2011 0.3588 0.1932 0.4812 0.6199 0.2878 0.4955 0.3747 0.2521 0.6123 0.9795 1.1214 1.4450 0.8900 1.7296 1.6633 1.1611 0.5721 1.5937 0.9759 0.5543 0.5693 1.2528 0.7175 0.5867 0.5385 2.8171 0.5916 1.1995 1.1122 2.3063 0.9000 0.9144 0.9222 0.8337 1.8077 0.8025 1.3804 0.8453 0.9314 1.6121 1.4410 1.1273 1.4022 2.1023 0.8549 0.9398 1.6261 1.1406 2.9435 2.4299 7.1306 1.7358 1.6632 2.4919 5.5281 5.7439 5.4946 2.2254 1.4354 2.9397 2.1461 1.3914 2.9169 1.5179 2.2015 7.9807 10.5477 8.1703 8.2227 9.0782 9.5328 13.3534 5.4015 5.9890 6.2084 6.2360 6.2800 6.2819 6.3409 6.3639 6.4185 6.4290 6.5056 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