Gaussian 09 GINC-KIMIK2022 CBGUSER 000158326 EM64L-G09RevD.01 2-Sep-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 248.19469999999984 0 1 AuxInfo=1/0/N:13,14,19,15,18,16,20,17,7,8,11,10,9,12,4,6,5,3,2,1/CRV: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/rA:34ONN2C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s5;s2s6;s7;s8s10;s1s6;s7;s8;s9;s11;s3s10;s12;s15s18;s3s16;s2;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5688.inp" -scrdir="/scratch/" chk=000158326.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 000158326 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 16 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 15.9949146 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 0 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 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 1 1 2 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 20 12 34 5 9 21 17 20 5 6 7 8 9 12 10 13 11 14 15 11 17 16 18 22 23 24 25 26 27 19 28 20 29 30 19 31 32 33 1.3704 0.9724 1.3752 1.3747 1.01 1.352 1.349 1.3928 1.4312 1.4106 1.4006 1.3949 1.4107 1.4084 1.4998 1.4056 1.4971 1.3996 1.4089 1.3961 1.3994 1.3994 1.0946 1.0866 1.0946 1.0954 1.0953 1.0933 1.3974 1.0849 1.3865 1.0849 1.0805 1.3929 1.0875 1.087 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 12 5 5 9 17 5 5 6 2 2 4 4 4 9 4 4 10 5 5 11 2 2 6 7 7 11 8 8 10 1 1 6 7 7 7 22 22 23 8 8 8 25 25 26 9 9 19 11 11 20 3 3 10 12 12 19 15 15 18 3 3 16 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 34 9 21 21 20 6 7 7 4 8 8 9 12 12 10 13 13 11 14 14 6 15 15 11 17 17 10 16 16 6 18 18 22 23 24 23 24 24 25 26 27 26 27 27 19 28 28 20 29 29 10 30 30 19 31 31 18 32 32 16 33 33 109.3322 110.8258 125.234 123.9403 116.3317 107.4115 118.5617 134.0269 107.2305 129.9199 122.8496 107.3477 134.094 118.5582 119.735 121.8063 118.4587 118.2974 120.1611 121.5415 107.1845 130.063 122.7524 120.5059 122.0545 117.4396 120.0504 121.1115 118.8382 123.2301 117.4091 119.3607 109.1284 118.3244 109.1206 104.4615 111.2188 104.4434 110.3986 110.4016 113.0741 109.335 106.7359 106.7329 117.6215 121.4342 120.9443 118.6574 122.9852 118.3574 124.6099 110.1896 125.2005 120.7227 120.5259 118.7514 120.9845 119.4154 119.6002 124.1233 115.1721 120.7046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 34 34 9 9 21 21 5 5 21 21 20 20 17 17 6 6 7 7 5 5 7 7 5 5 6 6 2 2 4 4 4 4 12 12 4 4 9 9 4 4 13 13 4 4 4 10 10 10 5 5 14 14 5 5 5 11 11 11 2 2 6 6 7 7 17 17 7 7 11 11 8 8 10 10 1 1 6 6 9 9 28 28 11 11 29 29 12 12 31 31 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 12 12 5 5 5 5 9 9 9 9 17 17 20 20 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 11 11 11 11 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 6 18 4 8 4 8 6 15 6 15 10 30 16 33 2 8 2 8 9 12 9 12 10 13 10 13 11 14 11 14 2 15 2 15 1 18 1 18 11 17 11 17 22 23 24 22 23 24 10 16 10 16 25 26 27 25 26 27 19 28 19 28 8 16 8 16 3 30 3 30 20 29 20 29 19 31 19 31 18 32 18 32 3 33 3 33 15 32 15 32 179.993 0.0164 -0.0101 179.9988 179.9917 0.0006 0.0051 -179.9938 -179.9967 0.0045 0.0054 179.9838 -0.0005 179.998 0.0109 -179.9973 -179.9772 0.0146 -0.0079 179.9821 179.9775 -0.0325 0.0 179.9594 -179.9842 -0.0248 179.9706 -0.0067 -0.0192 -179.9966 0.0018 -179.9992 -179.99 0.009 0.0259 -179.998 -179.9849 -0.0089 -0.0094 179.976 -179.9701 0.0153 60.9226 -179.9196 -60.7923 -119.1176 0.0402 119.1676 0.0091 -179.9814 179.9862 -0.0044 119.4558 -119.534 -0.04 -60.5208 60.4893 179.9834 179.9946 -0.0069 -0.004 179.9944 0.0048 179.9955 -179.9813 0.0094 -179.9958 0.029 -0.0099 -179.9851 179.9855 -0.0055 -0.0052 -179.9962 179.9817 -0.015 0.0043 -179.9925 -0.0009 179.9954 -179.9994 -0.0031 0.0006 -179.9978 179.992 -0.0065 0.0007 -179.9956 179.9975 0.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9950 LenP2D= 32900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.92D-05 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00769 0.00804 0.01451 0.01568 0.01863 0.01933 0.01975 0.01990 0.02021 0.02023 0.02030 0.02035 0.02048 0.02050 0.02080 0.02082 0.02084 0.02100 0.02109 0.02134 0.02141 0.02157 0.02178 0.02192 0.02196 0.02293 0.02316 0.06774 0.06910 0.07018 0.07159 0.13914 0.15656 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16073 0.16121 0.16401 0.21669 0.22140 0.22922 0.23324 0.23851 0.24088 0.24714 0.24821 0.24987 0.25000 0.25022 0.25180 0.28246 0.32187 0.32770 0.33572 0.34160 0.34201 0.34282 0.34317 0.34447 0.34787 0.35166 0.35225 0.35401 0.35460 0.35483 0.35907 0.36777 0.38519 0.40533 0.41564 0.42664 0.42934 0.43234 0.44357 0.44713 0.44758 0.45504 0.45936 0.45971 0.46538 0.47266 0.47774 0.48721 0.49319 0.51766 0.52649 0.52899 0.54498 0.73512 RFO step: Lambda=-1.21158210D-06. 1 2 0.00031009 0.00000012 0.00000010 0.00000003 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.65621 1.87103 2.64653 2.64060 1.92029 2.54717 2.61731 2.75670 2.80065 2.67297 2.64418 2.72501 2.68982 2.73627 2.86745 2.70335 2.86801 2.66462 2.75989 2.72605 2.71546 2.67769 2.08293 2.07552 2.08289 2.09079 2.09079 2.08536 2.66085 2.06798 2.63071 2.06749 2.06675 2.67285 2.07488 2.06925 2.07018 1.91759 1.92757 2.18341 2.17220 2.04150 1.84694 2.07920 2.35704 1.89067 2.21246 2.18005 1.86498 2.39706 2.02115 2.05200 2.11892 2.11226 2.02633 2.13643 2.12043 1.89461 2.21415 2.17443 2.11976 2.13540 2.02802 2.10902 2.12393 2.05023 2.09442 2.08402 2.10475 1.93321 1.97444 1.93315 1.88647 1.84465 1.88646 1.94559 1.94558 1.96651 1.86977 1.86549 1.86545 2.04639 2.11948 2.11731 2.10210 2.09810 2.08299 2.19309 1.99473 2.09537 2.11525 2.08108 2.08685 2.10440 2.09533 2.08345 2.15143 2.01498 2.11677 -3.14143 0.00009 -0.00008 3.14154 3.14153 -0.00003 0.00002 -3.14152 3.14159 0.00005 -0.00003 3.14155 -0.00005 3.14158 0.00011 -3.14151 -3.14142 0.00014 -0.00010 3.14130 3.14142 -0.00037 -0.00024 3.14139 3.14143 -0.00012 3.14159 -0.00003 0.00003 3.14159 0.00005 3.14159 -3.14139 0.00014 0.00002 -3.14151 3.14140 -0.00012 0.00019 -3.14135 -3.14144 0.00021 1.02147 -3.14058 -1.01951 -2.12008 0.00105 2.12212 -0.00009 3.14154 3.14153 -0.00003 2.09691 -2.09780 -0.00048 -1.04472 1.04376 3.14108 3.14146 -0.00010 -0.00007 3.14156 -0.00002 3.14154 3.14152 -0.00010 -3.14154 0.00007 0.00010 -3.14147 -3.14159 0.00001 0.00003 -3.14156 -3.14149 0.00008 0.00003 -3.14159 -0.00002 -3.14158 3.14153 -0.00003 0.00005 -3.14158 -3.14155 0.00001 0.00004 -3.14159 -3.14152 0.00003 0.00030 0.00002 0.00002 -0.00004 0.00000 -0.00027 0.00031 -0.00018 -0.00006 0.00014 0.00007 -0.00001 0.00005 0.00003 0.00001 -0.00011 0.00002 0.00006 -0.00019 0.00031 0.00012 -0.00005 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00006 0.00003 -0.00011 0.00003 -0.00003 0.00010 0.00000 0.00002 -0.00002 -0.00009 -0.00001 -0.00001 0.00002 -0.00005 0.00002 -0.00004 0.00002 0.00001 -0.00004 0.00003 0.00001 0.00008 -0.00010 -0.00002 -0.00005 0.00007 -0.00002 0.00000 0.00002 -0.00004 -0.00001 0.00005 0.00000 0.00007 -0.00008 0.00005 -0.00010 0.00005 -0.00002 -0.00006 0.00009 0.00002 -0.00003 0.00002 0.00002 -0.00005 0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00006 0.00004 0.00009 0.00000 -0.00009 -0.00003 0.00004 -0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00008 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00024 -0.00002 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-0.00072 0.00089 -0.00003 0.00001 0.00003 0.00004 0.00001 0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00005 -0.00002 -0.00001 -0.00004 -0.00004 -0.00005 -0.00002 -0.00002 0.00004 0.00007 0.00001 0.00004 0.00007 -0.00007 0.00010 -0.00004 -0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00005 -0.00002 0.00000 -0.00004 0.00004 -0.00001 -0.00007 -0.00006 0.00007 0.00008 -0.00034 0.00018 0.00071 -0.00049 0.00003 0.00057 0.00003 0.00004 0.00000 0.00001 0.00009 -0.00008 0.00001 0.00012 -0.00005 0.00004 0.00006 0.00003 0.00003 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00005 0.00002 -0.00005 0.00003 0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00003 0.00003 -0.00002 -0.00003 0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 2.65717 1.87109 2.64658 2.64052 1.92027 2.54631 2.61824 2.75620 2.80028 2.67324 2.64432 2.72488 2.68987 2.73618 2.86746 2.70311 2.86796 2.66474 2.75920 2.72692 2.71583 2.67740 2.08296 2.07539 2.08292 2.09083 2.09082 2.08541 2.66068 2.06804 2.63024 2.06760 2.06671 2.67311 2.07484 2.06928 2.07007 1.91677 1.92755 2.18324 2.17239 2.04121 1.84702 2.07918 2.35698 1.89067 2.21238 2.18014 1.86508 2.39751 2.02060 2.05184 2.11884 2.11251 2.02612 2.13652 2.12055 1.89445 2.21411 2.17462 2.11984 2.13568 2.02767 2.10926 2.12358 2.05034 2.09407 2.08373 2.10539 1.93320 1.97436 1.93315 1.88692 1.84380 1.88690 1.94568 1.94566 1.96647 1.86954 1.86553 1.86549 2.04651 2.11935 2.11732 2.10230 2.09746 2.08342 2.19359 1.99518 2.09442 2.11497 2.08131 2.08690 2.10428 2.09548 2.08343 2.15126 2.01426 2.11766 -3.14146 0.00010 -0.00005 3.14158 3.14154 -0.00002 0.00001 -3.14155 -3.14158 0.00005 0.00002 3.14153 -0.00006 3.14154 0.00006 -3.14156 -3.14144 0.00012 -0.00006 3.14137 3.14143 -0.00033 -0.00018 3.14132 3.14153 -0.00016 3.14156 -0.00003 0.00000 -3.14159 0.00003 3.14159 -3.14144 0.00012 0.00002 -3.14155 3.14144 -0.00013 0.00012 -3.14141 -3.14137 0.00028 1.02113 -3.14040 -1.01880 -2.12057 0.00108 2.12269 -0.00006 3.14158 3.14153 -0.00002 2.09700 -2.09788 -0.00047 -1.04459 1.04371 3.14112 3.14152 -0.00007 -0.00004 3.14157 0.00000 3.14155 3.14153 -0.00010 -3.14159 0.00009 0.00006 -3.14144 -3.14157 0.00002 0.00007 -3.14153 -3.14151 0.00007 0.00006 -3.14155 -0.00004 3.14158 3.14154 -0.00002 0.00002 -3.14158 -3.14157 0.00002 0.00003 -3.14159 -3.14154 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000315 0.000059 0.001721 0.000310 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.230449e-06 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 1 1 2 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 20 12 34 5 9 21 17 20 5 6 7 8 9 12 10 13 11 14 15 11 17 16 18 22 23 24 25 26 27 19 28 20 29 30 19 31 32 33 1.4056 0.9901 1.4005 1.3973 1.0162 1.3479 1.385 1.4588 1.482 1.4145 1.3992 1.442 1.4234 1.448 1.5174 1.4306 1.5177 1.4101 1.4605 1.4426 1.437 1.417 1.1022 1.0983 1.1022 1.1064 1.1064 1.1035 1.4081 1.0943 1.3921 1.0941 1.0937 1.4144 1.098 1.095 1.0955 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 12 5 5 9 17 5 5 6 2 2 4 4 4 9 4 4 10 5 5 11 2 2 6 7 7 11 8 8 10 1 1 6 7 7 7 22 22 23 8 8 8 25 25 26 9 9 19 11 11 20 3 3 10 12 12 19 15 15 18 3 3 16 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 34 9 21 21 20 6 7 7 4 8 8 9 12 12 10 13 13 11 14 14 6 15 15 11 17 17 10 16 16 6 18 18 22 23 24 23 24 24 25 26 27 26 27 27 19 28 28 20 29 29 10 30 30 19 31 31 18 32 32 16 33 33 109.8699 110.4419 125.1002 124.4579 116.9692 105.822 119.1294 135.0485 108.3277 126.7646 124.9077 106.8553 137.3415 115.8032 117.5711 121.405 121.0238 116.1 122.4082 121.4918 108.553 126.8613 124.5856 121.4535 122.3493 116.1972 120.8382 121.6922 117.4696 120.0014 119.4054 120.5933 110.7651 113.1268 110.7611 108.0866 105.6907 108.086 111.4743 111.4733 112.6726 107.1297 106.8847 106.8821 117.2498 121.4375 121.3128 120.4413 120.2124 119.3463 125.6546 114.2895 120.0559 121.1949 119.2372 119.5678 120.5732 120.0538 119.373 123.268 115.4498 121.2822 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 34 34 9 9 21 21 5 5 21 21 20 20 17 17 6 6 7 7 5 5 7 7 5 5 6 6 2 2 4 4 4 4 12 12 4 4 9 9 4 4 13 13 4 4 4 10 10 10 5 5 14 14 5 5 5 11 11 11 2 2 6 6 7 7 17 17 7 7 11 11 8 8 10 10 1 1 6 6 9 9 28 28 11 11 29 29 12 12 31 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 12 12 5 5 5 5 9 9 9 9 17 17 20 20 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 11 11 11 11 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 6 18 4 8 4 8 6 15 6 15 10 30 16 33 2 8 2 8 9 12 9 12 10 13 10 13 11 14 11 14 2 15 2 15 1 18 1 18 11 17 11 17 22 23 24 22 23 24 10 16 10 16 25 26 27 25 26 27 19 28 19 28 8 16 8 16 3 30 3 30 20 29 20 29 19 31 19 31 18 32 18 32 3 33 3 33 15 32 15 -179.9907 0.0053 -0.0046 179.997 179.9965 -0.002 0.0009 -179.9958 -180.0002 0.0031 -0.0015 179.9974 -0.0031 179.999 0.0063 -179.9953 -179.9903 0.0082 -0.0056 179.9833 179.9901 -0.021 -0.014 179.9884 179.9907 -0.0069 179.9999 -0.0018 0.0017 -180.0 0.0031 179.9999 -179.9886 0.0082 0.0009 -179.9951 179.9891 -0.0069 0.011 -179.9859 -179.9914 0.0118 58.5259 -179.9421 -58.4139 -121.4717 0.0603 121.5885 -0.005 179.9967 179.9967 -0.0016 120.144 -120.1952 -0.0276 -59.8578 59.803 179.9706 179.9921 -0.0055 -0.0041 179.9983 -0.0013 179.9971 179.9958 -0.0059 -179.997 0.0041 0.006 -179.9929 -179.9997 0.0004 0.002 -179.9979 -179.994 0.0043 0.002 -179.9996 -0.0014 180.0009 179.9962 -0.0015 0.0028 -179.9994 -179.9973 0.0005 0.0024 -179.9999 -179.9959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19469999999984 AuxInfo=1/0/N:13,14,19,15,18,16,20,17,7,8,11,10,9,12,4,6,5,3,2,1/CRV: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/rA:34ONN2C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s5;s2s6;s7;s8s10;s1s6;s7;s8;s9;s11;s3s10;s12;s15s18;s3s16;s2;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.674663 0.000000 6.863547 6.411269 0.000000 3.159756 2.228444 4.871309 0.000000 4.464459 1.375206 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0.26836 0.16106 0.23288 1.17424 0.81415 0.73928 0.53267 0.90259 0.93802 0.82596 0.05611 0.17711 0.26502 1.17428 0.81394 0.74834 0.53848 0.93111 0.95156 0.77573 -0.02359 0.17683 0.26444 1.17435 0.81390 0.76301 0.53723 0.88622 0.97859 0.74412 0.21923 0.23266 0.22063 1.17424 0.81409 0.73955 0.54442 0.90293 0.92946 0.83862 0.07763 0.18685 0.29346 1.17438 0.81410 0.75617 0.51525 0.94549 0.91831 0.75690 0.10943 -0.03787 0.23681 1.17436 0.81409 0.76435 0.49965 0.97077 0.88190 0.76086 0.19667 0.13617 0.22851 0.49747 0.19944 0.51093 0.24490 0.52103 0.24443 0.51094 0.24487 0.51206 0.24369 0.51207 0.24367 0.52103 0.26700 0.51917 0.24219 0.52092 0.22936 0.52587 0.20672 0.51801 0.26786 0.51960 0.25149 0.52366 0.23522 0.49071 0.14748 5.2111 -2.7772 0.0008 5.9049 -115.6337 -96.5972 -121.2749 15.3388 0.0037 -0.0049 -4.4651 14.5714 -10.1063 15.3388 0.0037 -0.0049 146.4230 -11.7594 -0.0111 50.7384 -30.3152 -0.0074 -5.0886 2.6924 0.0005 -0.0084 -5397.2205 -1698.1213 -142.3633 386.1392 0.1029 49.2424 -0.0418 -0.0073 -0.0070 -1128.1798 -1032.3033 -352.1902 -0.0928 0.0147 -0.5799 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 0 248.19469999999984 AuxInfo=1/0/N:13,14,19,15,18,16,20,17,7,8,11,10,9,12,4,6,5,3,2,1/CRV: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/rA:34ONN2C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s5;s2s6;s7;s8s10;s1s6;s7;s8;s9;s11;s3s10;s12;s15s18;s3s16;s2;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.755195 0.000000 7.109208 6.487312 0.000000 3.223167 2.318241 4.930913 0.000000 4.565150 1.400482 5.089294 1.458782 0.000000 2.450015 2.305262 6.380605 1.482038 2.345934 0.000000 3.488109 3.643561 3.793890 1.414474 2.477428 2.676622 0.000000 5.757206 2.502993 4.311582 2.534180 1.399237 3.703633 2.949364 0.000000 3.729847 1.397343 7.159136 2.348441 2.298016 1.442012 3.752125 3.652030 0.000000 4.932099 4.179287 2.482876 2.448120 2.794792 3.905205 1.447971 2.514249 4.703129 0.000000 5.892968 3.743046 2.881050 2.864754 2.401161 4.302285 2.537036 1.430550 4.664940 1.460473 0.000000 1.405604 3.615698 7.322854 2.706508 3.764611 1.423391 3.530010 5.102618 2.427409 4.927232 5.568576 0.000000 2.869771 4.871758 4.347580 2.557347 3.885940 3.263448 1.517390 4.466705 4.619381 2.581448 3.928854 3.515248 0.000000 7.113502 3.055027 5.261471 3.927527 2.556858 4.874105 4.466957 1.517688 4.426454 3.914833 2.572576 6.297443 5.984332 0.000000 4.269673 2.510926 8.567473 3.713864 3.663537 2.525079 5.089522 4.963564 1.410055 6.105789 6.054191 2.864527 5.785817 5.528491 0.000000 7.264943 4.994899 2.443686 4.299581 3.740650 5.738547 3.819530 2.504238 6.035392 2.476680 1.436959 7.000171 5.056743 2.979126 7.401547 0.000000 5.766872 5.621673 1.347907 3.791621 4.234308 5.186609 2.532382 3.791623 6.104100 1.442566 2.464578 6.036584 3.003023 5.035733 7.495421 2.760217 0.000000 2.437073 4.159549 8.698307 3.925280 4.710425 2.467149 4.906755 6.104696 2.773338 6.267835 6.768826 1.416973 4.920611 7.115574 2.451362 8.205390 7.429650 0.000000 3.740357 3.739704 9.244057 4.315897 4.673672 2.874030 5.544313 6.049983 2.406043 6.762570 6.973536 2.466678 5.887767 6.794671 1.408062 8.379095 8.060611 1.414409 0.000000 7.741087 6.192609 1.385021 5.101457 4.855576 6.582735 4.264951 3.770708 7.099449 2.817587 2.455577 7.713115 5.186572 4.371235 8.497921 1.392111 2.329901 9.014325 9.357711 0.000000 5.726407 1.016174 7.079695 3.298803 2.151880 3.282092 4.565946 2.837088 2.142892 4.919517 4.228188 4.522816 5.855940 2.850969 2.833070 5.308669 6.345599 4.879442 4.206817 6.606896 0.000000 2.448440 5.058495 5.086955 2.866651 4.240310 3.241233 2.168721 4.968824 4.624007 3.314114 4.572627 3.230319 1.102240 6.459895 5.664392 5.738612 3.770895 4.563946 5.616529 5.910972 6.053261 0.000000 3.830637 5.791213 3.810737 3.482843 4.672396 4.341815 2.194979 4.995274 5.664553 2.704914 4.162507 4.597504 1.098319 6.491141 6.866861 5.043741 2.551069 5.993225 6.985038 4.873627 6.742316 1.781269 0.000000 2.447346 5.057438 5.088303 2.865856 4.239661 3.239841 2.168655 4.968635 4.622616 3.314725 4.572977 3.228815 1.102220 6.459656 5.662830 5.739267 3.772177 4.562360 5.614882 5.912025 6.052221 1.756973 1.781245 0.000000 7.750245 3.816534 5.304485 4.577603 3.289396 5.572615 4.983760 2.181040 5.160452 4.280606 2.900984 6.981026 6.475432 1.106400 6.242364 2.970124 5.249139 7.816812 7.503732 4.295735 3.580777 7.091360 6.896507 6.867106 0.000000 7.750342 3.817060 5.303855 4.577803 3.289668 5.572946 4.983811 2.181024 5.160952 4.280379 2.900609 6.981291 6.475542 1.106396 6.242936 2.969373 5.248707 7.817170 7.504224 4.294977 3.581429 6.867322 6.896785 7.091234 1.780259 0.000000 7.177593 2.642923 6.292963 4.156556 2.697909 4.791867 4.988883 2.193698 4.032600 4.707791 3.499578 6.184240 6.482769 1.103526 4.927200 4.069922 5.947382 6.801903 6.276568 5.460942 2.105198 6.868432 7.125508 6.868042 1.775141 1.775109 0.000000 5.364000 2.825079 9.224471 4.529890 4.167801 3.512053 5.939227 5.319678 2.189849 6.814943 6.556329 3.958791 6.767513 5.591720 1.094330 7.818366 8.239815 3.450182 2.186737 9.010616 2.744713 6.680600 7.831284 6.679061 6.276519 6.277179 4.810232 0.000000 8.084585 5.208383 3.418328 4.977371 4.133844 6.336533 4.726601 2.752498 6.404511 3.479251 2.200919 7.674851 6.052913 2.620144 7.701963 1.094067 3.853103 8.787933 8.801156 2.151237 5.314280 6.702091 6.109551 6.702610 2.420723 2.419772 3.709054 7.974924 0.000000 5.518151 6.253200 2.055671 4.177686 4.917429 5.422925 2.778912 4.703345 6.525208 2.203973 3.469579 6.038905 2.648473 6.034748 7.868179 3.852471 1.093679 7.455576 8.256706 3.295996 7.067342 3.381211 1.852070 3.382839 6.279690 6.279297 6.890895 8.706961 4.944329 0.000000 2.656778 5.256562 9.467854 4.857832 5.757473 3.455000 5.685332 7.142415 3.871310 7.097690 7.721916 2.175585 5.444904 8.196579 3.440781 9.157385 8.161614 1.097981 2.176873 9.888533 5.971787 4.990527 6.460927 4.989031 8.889155 8.889469 7.899241 4.352730 9.790450 8.065459 0.000000 4.608210 4.665448 10.338076 5.408704 5.702655 3.968754 6.636906 7.058289 3.408333 7.856130 8.035147 3.450284 6.932167 7.700109 2.173937 9.429226 9.155180 2.172305 1.095001 10.434428 4.986934 6.616416 8.025835 6.614743 8.398649 8.399175 7.089730 2.525219 9.810013 9.339050 2.493302 0.000000 8.830675 7.149313 2.102949 6.181633 5.851538 7.660835 5.358838 4.672870 8.123405 3.912147 3.458576 8.806179 6.236637 5.026806 9.511430 2.172981 3.299206 10.100466 10.412739 1.095492 7.480893 6.954896 5.846278 6.956028 4.817411 4.816557 6.130285 9.974365 2.497198 4.152991 10.981740 11.483126 0.000000 0.990104 5.554076 8.029647 4.190966 5.493127 3.271632 4.466493 6.721172 4.402738 5.905692 6.883065 1.975364 3.722113 8.049038 4.681590 8.253413 6.682654 2.456629 3.867196 8.706842 6.487009 3.211856 4.589622 3.210926 8.691414 8.691488 8.056230 5.758362 9.074199 6.354832 2.241314 4.553496 9.793140 0.000000 0.7206901 0.2375703 0.1790714 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= 222 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9887 LenP2D= 32543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.20D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 221 221 221 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -839.527272179549 -839.639559741770 -0.112287562221 -839.801804470980 -0.162244729210 -839.812218797815 -0.010414326835 -839.829562171238 -0.017343373423 -839.831510663822 -0.001948492584 -839.831657170063 -0.000146506241 -839.831676714664 -0.000019544601 -839.831679587609 -0.000002872945 -839.831498245985 0.000181341623 -839.831498400326 -0.000000154341 -839.831498522723 -0.000000122397 -839.831498714416 -0.000000191692 -839.831498730449 -0.000000016033 -839.831498731636 -0.000000001187 -839.831498731748 -0.000000000112 -839.831498731797 -0.000000000049 -839.831498731774 0.000000000023 -839.831498732 18 8.372545432161e+02 -4.879939763462e+03 1.740392569937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.05018740e+00 -1.09264877e+00 3.01246844e-04 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 8 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 -0.019506661 0.013470052 -0.000024176 0.002382825 -0.035757234 -0.000002438 0.005732237 0.022048795 0.000007102 -0.022027073 0.048824160 -0.000016640 -0.029544234 -0.021338637 -0.000005948 0.006336504 0.040959302 -0.000020170 0.012332373 0.014899817 0.000044482 0.021346548 -0.016407887 0.000016382 0.019186913 -0.009459963 0.000000724 0.012947795 0.007771178 0.000005442 0.008639170 -0.025172573 -0.000016237 0.010920039 -0.012335732 0.000041439 0.006177429 0.006200538 0.000004997 -0.000770890 -0.002365460 0.000017447 0.000890907 -0.011412151 0.000005611 -0.023925695 -0.001944225 0.000007198 -0.036645741 0.019269505 -0.000027965 0.006451992 0.002299585 -0.000006766 0.007819542 -0.011093961 0.000004768 -0.014068593 -0.021209951 0.000001107 -0.000350254 -0.005980775 -0.000000361 0.009427313 0.003011807 0.001652198 -0.013289034 -0.002288384 -0.000009027 0.009440910 0.003005831 -0.001660410 -0.005948290 -0.004486195 0.003500720 -0.005964824 -0.004487964 -0.003515509 0.005603820 -0.003643260 -0.000002939 0.002361796 -0.006329985 0.000001242 0.000801833 -0.005871653 -0.000005219 0.009916459 0.006552126 0.000009114 0.003637415 0.006584699 -0.000001962 0.005467711 -0.001114162 -0.000001369 -0.007715501 -0.002972536 0.000001083 0.011935255 0.010775293 -0.000003920 0.048824160 0.012392405 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -839.857778189962 -839.857792019021 -0.000013829059 -839.857788178931 0.000003840089 -839.857793867903 -0.000005688972 -839.857793995011 -0.000000127108 -839.857794008225 -0.000000013214 -839.857794009438 -0.000000001213 -839.857794009669 -0.000000000231 -839.857794009689 -0.000000000020 -839.857794009691 -0.000000000002 -839.857794010 10 8.357039467981e+02 -4.822900508137e+03 1.712794738329e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13230 0.85942 0.94678 0.90901 1.15096 0.99130 1.31385 0.37382 0.24335 0.53187 1.15906 0.83116 0.81884 0.74171 0.96790 0.99202 1.17904 0.15128 0.17579 0.46926 1.15980 0.83030 0.89171 0.74417 1.05376 1.03429 0.82560 0.09209 0.06969 0.29214 1.17429 0.81376 0.74266 0.50576 0.89428 0.90237 0.82168 -0.14849 -0.02577 0.22941 1.17435 0.81374 0.75881 0.35833 0.88669 0.88762 0.81133 0.01031 0.11727 0.21754 1.17423 0.81383 0.73918 0.47077 0.89682 0.89436 0.84922 -0.11295 -0.04577 0.24681 1.17439 0.81377 0.74950 0.47862 0.90757 0.91190 0.74950 -0.00772 -0.10461 0.19827 1.17425 0.81388 0.73972 0.41616 0.90663 0.89180 0.82144 -0.02944 -0.13895 0.22426 1.17436 0.81383 0.76320 0.33006 0.89526 0.88019 0.80613 -0.08684 -0.03710 0.20518 1.17431 0.81377 0.74471 0.49625 0.91531 0.90523 0.79227 -0.02511 -0.23184 0.24117 1.17435 0.81379 0.75047 0.49129 0.92265 0.91182 0.77096 -0.13347 -0.28825 0.20915 1.17445 0.81382 0.76910 0.37142 0.95212 0.76441 0.80874 -0.05786 -0.00205 0.19856 1.17415 0.81426 0.72123 0.73747 0.94716 0.86386 0.93516 0.19287 0.16022 0.24634 1.17417 0.81428 0.72044 0.73179 0.92726 0.87581 0.93069 0.26308 0.15990 0.23446 1.17427 0.81417 0.73951 0.54486 0.89751 0.93203 0.82117 0.06675 0.17386 0.26701 1.17433 0.81398 0.74859 0.55054 0.91585 0.94429 0.77100 -0.02120 0.16900 0.26975 1.17440 0.81396 0.76144 0.55593 0.87914 0.96322 0.74106 0.22189 0.21061 0.22698 1.17429 0.81413 0.73907 0.55338 0.89210 0.91956 0.83299 0.08157 0.16803 0.29456 1.17442 0.81413 0.75597 0.53032 0.93976 0.90782 0.75324 0.10452 -0.03205 0.24083 1.17441 0.81413 0.76325 0.51587 0.96245 0.86416 0.75870 0.18261 0.12213 0.23330 0.49354 0.20244 0.50660 0.24488 0.51620 0.26864 0.50661 0.24484 0.50740 0.24742 0.50740 0.24743 0.51634 0.27802 0.51451 0.24786 0.51720 0.24453 0.52123 0.22891 0.51300 0.27665 0.51564 0.25797 0.51749 0.24593 0.48269 0.15703 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 O 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 -0.452660 -0.486050 0.006447 0.090039 -0.035978 0.073504 0.128808 0.180247 0.255705 0.173918 0.377238 0.207300 -0.792720 -0.831884 -0.431127 -0.336127 -0.548636 -0.469681 -0.188946 -0.391001 0.304019 0.248517 0.215152 0.248557 0.245187 0.245170 0.205642 0.237632 0.238270 0.249854 0.210349 0.226386 0.236580 0.360289 0.00000 2.06613047e+00 -1.17925999e+00 -9.89642069e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2516 -2.9974 -0.0003 6.0468 -114.9564 -95.7329 -122.7269 15.8166 -0.0033 -0.0022 -3.8177 15.4059 -11.5882 15.8166 -0.0033 -0.0022 158.4608 -17.3032 -0.0429 50.6734 -33.1843 -0.0257 -4.5163 1.5266 -0.0157 -0.0159 -5590.5050 -1760.3371 -145.1039 413.1648 -0.0943 54.6893 -0.0354 -0.0417 -0.0038 -1158.0291 -1080.2569 -368.1162 -0.0255 -0.0468 -2.6211 0 -839.857794 5.941E-9 1.382E-4 -2.8383481,11.453879,-8.6155308,11.7592288,-0.0024366,-0.0016393 C01 [X(C17H14N2O1)] 2.0661305 -1.17926 -0.000099 @ -0.000127909 0.000312442 0.000000507 0.000048931 -0.000009187 0.000000745 0.000269379 0.000445120 -0.000001760 0.000164049 -0.000278332 0.000002422 0.000069869 0.000258361 0.000001187 -0.000237391 0.000031962 -0.000000334 -0.000140743 0.000093917 -0.000010938 -0.000179156 -0.000007179 -0.000001272 -0.000015367 0.000036157 -0.000000356 0.000271695 -0.000310097 0.000001595 0.000250591 0.000227616 0.000000242 0.000221678 -0.000417459 -0.000001102 -0.000038215 0.000009119 0.000003134 0.000013727 0.000016749 -0.000000308 0.000072706 0.000053832 -0.000000659 -0.000202786 0.000096276 0.000000919 -0.000586692 0.000010740 0.000004152 -0.000064678 0.000194169 0.000000524 -0.000013445 -0.000155215 0.000000193 0.000027468 -0.000508917 -0.000001359 -0.000019362 0.000002137 -0.000000136 0.000046849 0.000008036 0.000022139 0.000002742 -0.000026243 0.000001079 0.000048462 0.000009964 -0.000022418 -0.000021072 -0.000012295 0.000002049 -0.000021057 -0.000011791 -0.000001973 0.000014109 -0.000007068 0.000000597 0.000000939 -0.000028444 -0.000000091 0.000036546 -0.000040988 0.000000518 0.000036808 -0.000029802 -0.000000855 0.000016015 -0.000018023 0.000000524 0.000014853 -0.000005205 0.000000269 -0.000004362 0.000093615 0.000000497 0.000044819 -0.000033968 0.000000270 248.19469999999984 AuxInfo=1/0/N:13,14,19,15,18,16,20,17,7,8,11,10,9,12,4,6,5,3,2,1/CRV: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/rA:34ONN2C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s5;s2s6;s7;s8s10;s1s6;s7;s8;s9;s11;s3s10;s12;s15s18;s3s16;s2;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000158326 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C17H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.19469999999984 0 1 AuxInfo=1/0/N:13,14,19,15,18,16,20,17,7,8,11,10,9,12,4,6,5,3,2,1/CRV: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/rA:34ONN2C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s5;s2s6;s7;s8s10;s1s6;s7;s8;s9;s11;s3s10;s12;s15s18;s3s16;s2;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6218.inp" -scrdir="/scratch/" chk=000158326-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 000158326 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 16 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 15.9949146 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 0 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 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| 0.000556 0.000133 0.003734 0.001185 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.990457e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1434.5440153536 228 536 228 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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 0 248.19469999999984 AuxInfo=1/0/N:13,14,19,15,18,16,20,17,7,8,11,10,9,12,4,6,5,3,2,1/CRV: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/rA:34ONN2C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s5;s2s6;s7;s8s10;s1s6;s7;s8;s9;s11;s3s10;s12;s15s18;s3s16;s2;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.755196 0.000000 7.109208 6.487312 0.000000 3.223168 2.318241 4.930912 0.000000 4.565151 1.400482 5.089294 1.458782 0.000000 2.450015 2.305262 6.380605 1.482039 2.345935 0.000000 3.488109 3.643561 3.793890 1.414474 2.477428 2.676622 0.000000 5.757206 2.502993 4.311582 2.534179 1.399237 3.703633 2.949364 0.000000 3.729847 1.397344 7.159136 2.348441 2.298016 1.442012 3.752125 3.652029 0.000000 4.932099 4.179287 2.482876 2.448120 2.794792 3.905205 1.447971 2.514249 4.703128 0.000000 5.892968 3.743046 2.881050 2.864753 2.401161 4.302286 2.537036 1.430551 4.664940 1.460472 0.000000 1.405604 3.615699 7.322853 2.706508 3.764611 1.423391 3.530010 5.102617 2.427409 4.927232 5.568576 0.000000 2.869771 4.871758 4.347579 2.557347 3.885940 3.263448 1.517389 4.466704 4.619381 2.581448 3.928854 3.515247 0.000000 7.113502 3.055027 5.261471 3.927527 2.556858 4.874105 4.466957 1.517688 4.426454 3.914833 2.572576 6.297443 5.984331 0.000000 4.269673 2.510926 8.567473 3.713865 3.663537 2.525079 5.089522 4.963564 1.410055 6.105788 6.054191 2.864527 5.785817 5.528491 0.000000 7.264943 4.994900 2.443685 4.299581 3.740651 5.738548 3.819530 2.504239 6.035392 2.476680 1.436959 7.000171 5.056742 2.979127 7.401548 0.000000 5.766872 5.621673 1.347907 3.791621 4.234309 5.186609 2.532382 3.791624 6.104100 1.442567 2.464578 6.036584 3.003023 5.035734 7.495422 2.760217 0.000000 2.437073 4.159549 8.698307 3.925280 4.710425 2.467149 4.906754 6.104695 2.773338 6.267835 6.768826 1.416973 4.920610 7.115574 2.451362 8.205390 7.429649 0.000000 3.740357 3.739705 9.244057 4.315897 4.673672 2.874030 5.544312 6.049982 2.406043 6.762570 6.973535 2.466678 5.887766 6.794671 1.408062 8.379095 8.060611 1.414409 0.000000 7.741087 6.192610 1.385021 5.101457 4.855577 6.582736 4.264952 3.770708 7.099449 2.817587 2.455577 7.713115 5.186572 4.371235 8.497922 1.392110 2.329902 9.014325 9.357711 0.000000 5.726407 1.016174 7.079695 3.298803 2.151880 3.282092 4.565947 2.837088 2.142892 4.919517 4.228188 4.522817 5.855940 2.850970 2.833070 5.308670 6.345599 4.879442 4.206817 6.606896 0.000000 2.448440 5.058495 5.086955 2.866651 4.240310 3.241233 2.168721 4.968824 4.624006 3.314114 4.572626 3.230318 1.102240 6.459895 5.664392 5.738612 3.770895 4.563945 5.616529 5.910972 6.053261 0.000000 3.830636 5.791213 3.810737 3.482843 4.672396 4.341815 2.194978 4.995273 5.664553 2.704914 4.162507 4.597503 1.098319 6.491141 6.866861 5.043741 2.551069 5.993224 6.985038 4.873627 6.742317 1.781269 0.000000 2.447346 5.057438 5.088303 2.865856 4.239661 3.239841 2.168655 4.968635 4.622616 3.314726 4.572977 3.228815 1.102220 6.459656 5.662830 5.739267 3.772177 4.562359 5.614882 5.912026 6.052222 1.756973 1.781245 0.000000 7.750245 3.816533 5.304485 4.577603 3.289396 5.572615 4.983760 2.181040 5.160452 4.280606 2.900984 6.981026 6.475431 1.106399 6.242364 2.970125 5.249139 7.816811 7.503732 4.295735 3.580777 7.091360 6.896507 6.867106 0.000000 7.750342 3.817060 5.303855 4.577803 3.289667 5.572947 4.983811 2.181024 5.160952 4.280378 2.900609 6.981291 6.475541 1.106396 6.242936 2.969373 5.248707 7.817170 7.504224 4.294977 3.581429 6.867322 6.896785 7.091234 1.780259 0.000000 7.177592 2.642922 6.292963 4.156555 2.697908 4.791866 4.988882 2.193697 4.032599 4.707790 3.499578 6.184239 6.482768 1.103526 4.927199 4.069922 5.947382 6.801902 6.276567 5.460943 2.105198 6.868431 7.125507 6.868042 1.775141 1.775109 0.000000 5.364000 2.825079 9.224471 4.529890 4.167801 3.512052 5.939227 5.319678 2.189848 6.814943 6.556329 3.958791 6.767513 5.591721 1.094329 7.818367 8.239815 3.450182 2.186737 9.010616 2.744713 6.680599 7.831284 6.679060 6.276519 6.277179 4.810232 0.000000 8.084585 5.208383 3.418327 4.977370 4.133844 6.336533 4.726601 2.752498 6.404511 3.479251 2.200919 7.674850 6.052913 2.620144 7.701964 1.094067 3.853103 8.787933 8.801155 2.151237 5.314280 6.702090 6.109550 6.702610 2.420723 2.419772 3.709055 7.974924 0.000000 5.518151 6.253200 2.055671 4.177686 4.917429 5.422925 2.778912 4.703345 6.525207 2.203974 3.469579 6.038905 2.648473 6.034748 7.868179 3.852471 1.093679 7.455576 8.256706 3.295997 7.067342 3.381210 1.852070 3.382839 6.279690 6.279297 6.890895 8.706961 4.944329 0.000000 2.656778 5.256563 9.467854 4.857833 5.757473 3.455000 5.685332 7.142415 3.871311 7.097691 7.721917 2.175586 5.444904 8.196580 3.440782 9.157385 8.161614 1.097981 2.176873 9.888534 5.971788 4.990527 6.460927 4.989031 8.889156 8.889470 7.899241 4.352730 9.790450 8.065459 0.000000 4.608209 4.665448 10.338075 5.408704 5.702654 3.968753 6.636905 7.058288 3.408333 7.856129 8.035146 3.450284 6.932166 7.700109 2.173937 9.429226 9.155180 2.172305 1.095001 10.434428 4.986934 6.616415 8.025834 6.614742 8.398649 8.399175 7.089729 2.525219 9.810013 9.339050 2.493302 0.000000 8.830676 7.149313 2.102950 6.181632 5.851539 7.660835 5.358838 4.672870 8.123405 3.912147 3.458576 8.806179 6.236637 5.026806 9.511431 2.172980 3.299206 10.100466 10.412739 1.095492 7.480894 6.954896 5.846278 6.956029 4.817411 4.816556 6.130285 9.974365 2.497197 4.152992 10.981741 11.483126 0.000000 0.990104 5.554076 8.029647 4.190967 5.493128 3.271632 4.466493 6.721172 4.402738 5.905692 6.883066 1.975364 3.722114 8.049039 4.681590 8.253413 6.682654 2.456628 3.867196 8.706842 6.487010 3.211857 4.589622 3.210926 8.691414 8.691488 8.056230 5.758361 9.074199 6.354832 2.241314 4.553495 9.793141 0.000000 C17H14N2O 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 0 248.19469999999984 AuxInfo=1/0/N:13,14,19,15,18,16,20,17,7,8,11,10,9,12,4,6,5,3,2,1/CRV: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/rA:34ONN2C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s5;s2s6;s7;s8s10;s1s6;s7;s8;s9;s11;s3s10;s12;s15s18;s3s16;s2;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7206901 0.2375703 0.1790714 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= 11026 NPrTT= 57078 LenC2= 9887 LenP2D= 32543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.20D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 221 221 221 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -839.582514427643 -839.665653971760 -0.083139544117 -839.813802201182 -0.148148229422 -839.834077853408 -0.020275652226 -839.855559727568 -0.021481874160 -839.857747145428 -0.002187417861 -839.857851155765 -0.000104010336 -839.857874107883 -0.000022952118 -839.857878035223 -0.000003927340 -839.857811201607 0.000066833616 -839.857811007034 0.000000194573 -839.857811461222 -0.000000454188 -839.857811607733 -0.000000146511 -839.857811626186 -0.000000018454 -839.857811627486 -0.000000001300 -839.857811627545 -0.000000000059 -839.857811627562 -0.000000000017 -839.857811627600 -0.000000000038 -839.857811628 18 8.357038702078e+02 -4.822900352656e+03 1.712794655467e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789207. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 1.16D+03 2.00D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 1.82D+02 2.22D+00. 102 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 1.71D+00 9.69D-02. 102 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 1.20D-03 2.30D-03. 79 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 2.93D-07 5.55D-05. 16 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 2.68D-11 5.66D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 5.00D-15 9.17D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 505 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.076 -6.233 222.740 -0.005 0.006 85.956 736.093 -34.989 507.646 -0.014 0.017 136.980 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2898.900S Sat Sep 2 03:33:10 2017 -18.79988 -14.04569 -13.98226 -9.97954 -9.95556 -9.95059 -9.92383 -9.92240 -9.92197 -9.92024 -9.91954 -9.91903 -9.91742 -9.91633 -9.91365 -9.90999 -9.90998 -9.90638 -9.90137 -9.87683 -0.97938 -0.90815 -0.84859 -0.78133 -0.77413 -0.73465 -0.70714 -0.69357 -0.67137 -0.66413 -0.65536 -0.60455 -0.59300 -0.57943 -0.56391 -0.54318 -0.52645 -0.50709 -0.48548 -0.46607 -0.45017 -0.43714 -0.42475 -0.41560 -0.41146 -0.40138 -0.39341 -0.38125 -0.37839 -0.37364 -0.36405 -0.36078 -0.35466 -0.34904 -0.34604 -0.33657 -0.33566 -0.32681 -0.31880 -0.29870 -0.29500 -0.29152 -0.27344 -0.25623 -0.23280 -0.22157 -0.18912 -0.18788 -0.17357 -0.07921 -0.04831 -0.02363 -0.01928 0.00244 0.02463 0.03931 0.05586 0.08197 0.09317 0.10302 0.10981 0.11725 0.12215 0.12649 0.13153 0.13602 0.14133 0.15002 0.15235 0.15761 0.16013 0.16874 0.17070 0.18213 0.18694 0.19855 0.20491 0.21246 0.21752 0.22720 0.23589 0.23610 0.24899 0.24976 0.25253 0.25865 0.27112 0.27283 0.27681 0.28684 0.29029 0.29521 0.30241 0.30933 0.31398 0.32807 0.32856 0.33702 0.34094 0.34823 0.35019 0.35787 0.35833 0.36215 0.36937 0.37698 0.38516 0.38872 0.39246 0.39729 0.40847 0.40954 0.41218 0.42127 0.42667 0.43079 0.43914 0.44836 0.44929 0.46246 0.46311 0.49258 0.49727 0.50863 0.52685 0.52814 0.54001 0.54673 0.55574 0.55897 0.58368 0.59887 0.59930 0.61056 0.61547 0.62384 0.63674 0.64222 0.65315 0.67045 0.67631 0.70107 0.71498 0.72771 0.73462 0.75701 0.79239 0.82632 0.84665 0.85767 0.86709 0.88725 0.89800 0.91062 0.92998 0.93324 0.95957 0.96294 0.97580 0.98687 0.99842 1.01944 1.02556 1.05715 1.06975 1.07876 1.09333 1.11594 1.12158 1.13098 1.13978 1.15391 1.17349 1.19205 1.20567 1.21466 1.23685 1.25446 1.27987 1.31118 1.33273 1.35120 1.40652 1.41953 1.45977 1.50206 1.51581 1.76676 22.27511 22.45234 22.50747 22.55134 22.58034 22.58990 22.60418 22.62693 22.64669 22.65775 22.66042 22.69460 22.72282 22.74276 22.78237 22.80299 22.85351 31.52321 31.54241 41.52479 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 O 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 -0.452682 -0.486032 0.006449 0.089816 -0.035970 0.073575 0.128744 0.180357 0.255772 0.174049 0.377097 0.207399 -0.792728 -0.831880 -0.431146 -0.336123 -0.548672 -0.469724 -0.188953 -0.390986 0.304016 0.248538 0.215158 0.248578 0.245183 0.245165 0.205639 0.237632 0.238270 0.249866 0.210349 0.226381 0.236579 0.360286 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 O N N C C C C C C C C C C C C C C C C C -0.092397 -0.182016 0.006449 0.089816 -0.035970 0.073575 0.128744 0.180357 0.255772 0.174049 0.377097 0.207399 -0.080454 -0.135892 -0.193515 -0.097853 -0.298806 -0.259375 0.037428 -0.154406 0.00000 -2.02352834e+00 1.25078262e+00 -9.90427370e-05 3.66075908e+02 -6.23348122e+00 2.22740189e+02 -4.65815627e-03 5.86943600e-03 8.59557036e+01 -50.6622 -0.0010 -0.0005 0.0002 3.5813 7.0758 9.9100 36.9236 56.0318 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -50.4771 36.4001 55.9842 75.0092 101.3300 139.2755 169.9802 173.8877 230.5013 258.5055 274.5767 280.5619 322.4770 332.4975 361.1711 368.8898 383.1607 439.2323 450.1569 467.2958 497.1130 503.2509 525.9321 536.3227 571.7538 587.5544 592.4078 612.1570 629.0697 631.4883 681.1232 715.1887 722.6223 746.7422 781.3341 815.5390 820.1642 831.8944 832.6646 834.7693 919.0488 923.7788 940.9098 962.6099 1008.5709 1012.4299 1030.5321 1031.8923 1034.4588 1059.5210 1074.4465 1080.6754 1127.9008 1152.8787 1170.0710 1195.4282 1223.3952 1245.4142 1276.3487 1294.8542 1306.1674 1341.9130 1350.1531 1374.8586 1395.7088 1402.2225 1411.8452 1417.0497 1426.2022 1431.7632 1455.6544 1466.3803 1469.5845 1478.2828 1482.4630 1491.6835 1498.6536 1555.4257 1590.5786 1598.5890 1629.3773 1637.2887 2974.8004 3019.7120 3048.8016 3074.7588 3095.2264 3112.9551 3127.0741 3132.2923 3141.7951 3147.7573 3160.3990 3164.7934 3565.8252 3621.1121 1.4190 1.6105 2.2040 2.0345 3.1548 2.7004 4.8467 5.7840 4.3172 5.2409 4.1098 3.0873 5.6258 3.5052 3.8115 1.3117 3.8296 3.4199 4.7076 5.0604 5.2375 1.1347 7.0350 3.7446 5.1205 4.1622 4.1679 4.4794 5.3949 4.9649 5.2870 1.9953 6.0755 2.7828 3.9161 3.9883 3.7463 1.4330 1.4505 4.2800 1.5915 3.1422 1.3127 1.4140 5.1682 3.6336 1.5034 2.4109 1.5824 2.2420 1.9251 2.4978 2.6550 2.4959 1.1304 1.6880 1.9077 1.6120 2.1072 3.1503 2.5473 3.9578 5.1939 2.1659 2.8752 1.3936 1.3548 2.5146 3.8183 2.1410 3.3692 1.0443 1.0426 2.5955 1.1243 2.2530 1.9716 8.8436 6.5699 6.2425 6.7909 7.5329 1.0378 1.0390 1.0980 1.0967 1.0963 1.0887 1.0977 1.0870 1.0891 1.0885 1.0976 1.0993 1.0655 1.0796 0.0021 0.0013 0.0041 0.0067 0.0191 0.0309 0.0825 0.1030 0.1351 0.2063 0.1826 0.1432 0.3447 0.2283 0.2929 0.1052 0.3313 0.3887 0.5621 0.6511 0.7626 0.1693 1.1465 0.6346 0.9862 0.8466 0.8618 0.9890 1.2579 1.1665 1.4451 0.6013 1.8692 0.9143 1.4086 1.5629 1.4847 0.5843 0.5925 1.7572 0.7920 1.5799 0.6847 0.7720 3.0974 2.1944 0.9407 1.5125 0.9977 1.4828 1.3094 1.7187 1.9900 1.9546 0.9118 1.4213 1.6822 1.4731 2.0225 3.1120 2.5605 4.1991 5.5784 2.4121 3.3000 1.6145 1.5911 2.9750 4.5759 2.5859 4.2062 1.3230 1.3267 3.3419 1.4558 2.9537 2.6090 12.6059 9.7931 9.3990 10.6223 11.8976 5.4109 5.5819 6.0134 6.1091 6.1880 6.2159 6.3246 6.2837 6.3340 6.3544 6.4592 6.4872 7.9823 8.3404 0.4950 0.1573 0.0512 0.3866 5.2230 0.1070 0.0248 0.2111 6.2941 3.6447 11.0099 0.3914 2.0631 5.2012 0.7531 102.1259 3.5650 0.7065 7.4225 0.0098 1.6557 84.3051 3.3645 3.3276 1.1035 1.7960 0.1778 6.4204 3.2390 3.8710 0.6830 52.6009 2.4706 26.8847 42.3978 4.5488 0.1299 11.5823 37.0998 19.2746 0.8462 8.8746 1.1025 0.0046 11.9955 89.9215 2.7845 27.3558 1.2887 2.0213 2.5073 0.6398 12.7261 24.3241 12.1333 23.7929 4.5407 69.8652 47.7243 56.4331 7.6033 24.1385 60.3222 37.6209 2.2309 10.4834 1.0418 7.8141 46.9324 15.9151 121.9449 13.2490 11.1471 28.3080 4.1517 15.8131 40.3337 3.3464 64.0594 39.0904 172.8558 18.3014 42.5953 13.8161 16.8524 26.5055 9.7255 14.3424 13.1750 6.9837 9.4324 31.8573 40.6585 23.9033 34.5444 42.5438 8 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 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.13 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 0.00 0.43 -0.17 -0.14 0.00 0.00 0.68 -0.43 0.16 -0.14 0.03 -0.01 -0.01 -0.03 0.01 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