Gaussian 09 GINC-KIMIK2028 CBGUSER 000254976 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.1552999999999 0 1 AuxInfo=1/0/N:16,8,9,6,7,15,13,12,14,4,10,5,11,17,3,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:32OO1NC3C3CCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6;s7s8;s4;s3s10;s11;s10;s12;s13s14;s12;s1s2s14;s6;s6;s7;s7;s8;s8;s9;s9;s3;s13;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18112.inp" -scrdir="/scratch/" chk=000254976.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254976 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 16 17 32 17 5 11 26 5 6 10 7 8 18 19 9 20 21 9 22 23 24 25 11 13 12 14 16 15 27 15 17 28 29 30 31 1.3878 0.9956 1.214 1.4018 1.4132 0.9999 1.3969 1.4852 1.4317 1.487 1.5415 1.1087 1.1106 1.5425 1.1078 1.1114 1.5375 1.1075 1.1055 1.108 1.1054 1.4398 1.4121 1.415 1.398 1.4872 1.3754 1.0869 1.4323 1.4697 1.095 1.1057 1.1057 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 5 5 11 5 5 6 3 3 4 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 9 9 22 7 7 7 8 8 24 4 4 11 3 3 10 11 11 14 10 10 15 12 12 15 13 13 14 12 12 12 29 29 30 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 32 11 26 26 6 10 10 4 7 7 8 18 19 18 19 19 9 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 11 13 13 10 12 12 14 16 16 15 27 27 15 17 17 14 28 28 29 30 31 30 31 31 2 14 14 111.1743 108.1174 126.6952 125.1874 122.8445 107.5688 129.5794 109.6409 124.7113 125.6404 110.6675 110.5432 109.4252 109.9507 110.1523 105.9982 109.3327 111.6922 109.6826 109.9548 109.9013 106.2325 112.1073 109.3198 109.6824 109.5529 109.7756 106.2291 111.9892 109.3194 109.5633 109.416 109.9924 106.401 107.1847 133.6386 119.1768 107.4882 130.0707 122.4411 116.4812 120.6694 122.8494 118.6048 119.7063 121.6889 121.2771 124.3423 114.3806 122.0191 120.4639 117.517 110.7958 110.7917 114.4947 104.8662 107.6799 107.7007 117.0832 114.2243 128.6925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D91 32 32 11 11 26 26 5 5 26 26 6 6 10 10 5 5 5 10 10 10 5 5 6 6 3 3 3 4 4 4 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 4 4 13 13 4 4 11 11 3 3 10 10 11 11 16 16 11 11 11 14 14 14 10 10 27 27 12 12 17 17 12 12 15 15 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 5 5 5 5 11 11 11 11 5 5 5 5 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 2 14 4 7 4 7 10 12 10 12 3 7 3 7 8 18 19 8 18 19 11 13 11 13 9 20 21 9 20 21 9 22 23 9 22 23 9 22 23 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 3 12 3 12 15 27 15 27 14 16 14 16 15 17 15 17 29 30 31 29 30 31 14 28 14 28 13 28 13 28 1 2 1 2 0.0041 -179.9933 -0.0383 -179.0942 179.8481 0.7922 0.0008 -179.9872 -179.8879 0.1242 179.16 -1.7949 0.0605 179.1055 15.7979 137.8579 -105.7671 -165.316 -43.256 73.119 -0.0587 179.9664 -179.0771 0.948 -165.0237 -43.0996 74.404 16.0704 137.9946 -104.5019 -44.6772 77.0045 -166.8956 -167.0838 -45.4021 70.6978 76.4584 -161.8599 -45.7599 -44.595 76.8353 -166.9257 -167.5588 -46.1285 70.1106 75.8437 -162.726 -46.4869 61.8455 -59.5292 -176.0688 -59.7025 178.9228 62.3832 -175.9892 62.6361 -53.9036 0.0356 -179.9753 -179.9851 0.004 179.9555 -0.0552 -0.017 179.9723 179.996 0.0007 0.0095 -179.9857 -0.0102 179.9903 179.985 -0.0146 122.0428 -121.996 0.0356 -57.9521 58.0091 -179.9593 0.0168 -179.9908 -179.9723 0.0201 -0.0029 -179.9955 179.9967 0.004 -0.0417 179.9612 179.9587 -0.0383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7907 LenP2D= 26346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.33D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00527 0.00552 0.00935 0.01017 0.01174 0.01305 0.01481 0.01526 0.01575 0.01663 0.01689 0.01708 0.01753 0.01854 0.01914 0.02037 0.02100 0.02206 0.02767 0.02936 0.04154 0.04419 0.04831 0.05150 0.05285 0.05867 0.05997 0.07141 0.07201 0.07407 0.08084 0.08133 0.08941 0.09048 0.09143 0.10979 0.12141 0.12621 0.15972 0.16000 0.16012 0.16013 0.16073 0.16109 0.18404 0.19337 0.20114 0.22589 0.24047 0.24371 0.24621 0.24860 0.25012 0.25206 0.25802 0.27533 0.27785 0.28185 0.32437 0.32487 0.32560 0.32755 0.32820 0.32839 0.32891 0.32931 0.33048 0.33065 0.33085 0.33219 0.33895 0.34212 0.34418 0.35020 0.35234 0.35265 0.37705 0.38891 0.40802 0.41409 0.41925 0.43209 0.43790 0.44630 0.47551 0.47739 0.48385 0.49028 0.52691 0.87963 RFO step: Lambda=-9.60870647D-07. 1 2 3 0.00093810 0.00000189 0.00000000 0.00000126 0.00000015 0.00000015 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 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 D87 D88 D89 D90 D91 2.67161 1.88209 2.38185 2.64773 2.65823 1.92211 2.64301 2.85573 2.72783 2.84217 2.93595 2.09330 2.09790 2.93691 2.09508 2.09839 2.92957 2.09488 2.09060 2.09349 2.09015 2.72944 2.68474 2.67391 2.70691 2.87178 2.64102 2.06916 2.71841 2.80113 2.06787 2.08390 2.08388 2.08716 1.86415 1.90941 2.18094 2.19282 2.13933 1.86835 2.27549 1.90788 2.17718 2.19810 1.92625 1.93257 1.92316 1.91715 1.91094 1.85240 1.90449 1.94207 1.92500 1.92178 1.91144 1.85866 1.95192 1.90751 1.91553 1.90127 1.91705 1.86858 1.94805 1.90639 1.90997 1.90440 1.92226 1.87108 1.87865 2.33638 2.06815 1.86048 2.25100 2.17170 2.01235 2.08830 2.18254 2.06786 2.11078 2.10454 2.11037 2.18301 1.98981 2.13595 2.10928 2.03796 1.94284 1.94331 1.94967 1.84804 1.88825 1.88761 2.07857 2.01291 2.19169 0.00307 3.13877 -0.00185 -3.13670 -3.13743 0.01091 -0.00040 -3.13930 3.13512 -0.00377 3.13975 -0.00869 0.00332 3.13807 0.26530 2.39192 -1.84728 -2.88277 -0.75615 1.28783 -0.00353 -3.14151 -3.13941 0.00580 -2.87884 -0.75479 1.30394 0.27061 2.39467 -1.82979 -0.79071 1.31602 -2.92289 -2.92641 -0.81969 1.22459 1.32914 -2.84732 -0.80304 -0.78938 1.31803 -2.92171 -2.92568 -0.81827 1.22518 1.31932 -2.85645 -0.81300 1.10318 -1.00539 -3.05476 -1.00717 -3.11575 1.11807 -3.04870 1.12591 -0.92345 0.00242 3.14147 3.14105 -0.00309 3.13932 -0.00403 0.00165 3.14148 3.14068 -0.00076 0.00222 -3.13922 -0.00008 -3.14094 3.14136 0.00049 2.11245 -2.11300 -0.00052 -1.02898 1.02876 3.14124 0.00036 3.14144 -3.13948 0.00160 -0.00120 3.14088 3.13974 -0.00136 0.00322 3.13848 -3.13769 -0.00243 0.00007 -0.00002 0.00014 0.00002 0.00001 0.00005 0.00000 -0.00003 0.00000 -0.00002 -0.00002 0.00002 0.00002 -0.00002 0.00001 0.00002 -0.00005 0.00001 0.00002 0.00001 0.00002 0.00001 0.00003 0.00001 0.00006 0.00001 0.00001 0.00002 0.00009 0.00009 -0.00001 0.00002 0.00005 0.00000 0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00005 -0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00005 0.00002 0.00004 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00004 -0.00003 -0.00001 -0.00003 0.00006 -0.00008 0.00002 -0.00017 0.00017 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00016 0.00020 -0.00018 0.00019 -0.00015 -0.00004 -0.00026 -0.00003 -0.00003 -0.00001 0.00002 0.00013 0.00010 0.00009 -0.00003 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-0.00053 -0.00015 -0.00023 -0.00033 -0.00023 -0.00014 -0.00041 -0.00031 -0.00022 -0.00029 -0.00034 -0.00022 -0.00029 -0.00033 0.00023 0.00040 0.00035 0.00026 0.00043 0.00038 0.00039 0.00056 0.00051 0.00009 0.00023 0.00020 0.00010 0.00025 0.00021 0.00019 0.00034 0.00030 -0.00012 -0.00031 -0.00021 -0.00035 -0.00054 -0.00044 -0.00023 -0.00042 -0.00032 0.00015 0.00012 0.00008 0.00005 -0.00011 -0.00005 -0.00001 0.00004 -0.00019 -0.00014 -0.00015 -0.00010 0.00024 0.00004 0.00018 -0.00002 -0.00009 -0.00010 -0.00011 -0.00003 -0.00004 -0.00005 0.00010 0.00000 0.00004 -0.00006 -0.00022 -0.00012 -0.00005 0.00005 -0.00281 0.00388 -0.00300 0.00370 2.67173 1.88210 2.38201 2.64775 2.65825 1.92215 2.64301 2.85564 2.72777 2.84209 2.93594 2.09334 2.09793 2.93687 2.09510 2.09841 2.92952 2.09491 2.09059 2.09352 2.09015 2.72951 2.68471 2.67387 2.70708 2.87182 2.64105 2.06919 2.71858 2.80121 2.06783 2.08391 2.08392 2.08717 1.86411 1.90934 2.18101 2.19282 2.13934 1.86837 2.27546 1.90792 2.17713 2.19811 1.92630 1.93257 1.92322 1.91706 1.91102 1.85229 1.90451 1.94209 1.92504 1.92170 1.91150 1.85859 1.95196 1.90765 1.91547 1.90131 1.91698 1.86850 1.94809 1.90650 1.90993 1.90444 1.92218 1.87101 1.87862 2.33639 2.06818 1.86053 2.25102 2.17164 2.01249 2.08814 2.18255 2.06789 2.11072 2.10457 2.11018 2.18303 1.98998 2.13600 2.10918 2.03801 1.94286 1.94337 1.94976 1.84800 1.88821 1.88752 2.07843 2.01302 2.19173 -0.00003 -3.14129 -0.00197 -3.13682 -3.13709 0.01125 -0.00042 -3.13929 3.13464 -0.00423 3.14013 -0.00832 0.00354 3.13828 0.26495 2.39149 -1.84781 -2.88293 -0.75639 1.28750 -0.00376 3.14154 -3.13981 0.00548 -2.87906 -0.75508 1.30361 0.27039 2.39438 -1.83012 -0.79047 1.31642 -2.92254 -2.92615 -0.81925 1.22497 1.32953 -2.84676 -0.80253 -0.78930 1.31827 -2.92151 -2.92558 -0.81802 1.22539 1.31951 -2.85611 -0.81270 1.10306 -1.00571 -3.05497 -1.00752 -3.11629 1.11763 -3.04893 1.12549 -0.92377 0.00257 3.14159 3.14112 -0.00304 3.13921 -0.00408 0.00164 3.14153 3.14049 -0.00090 0.00207 -3.13932 0.00016 -3.14090 3.14153 0.00047 2.11236 -2.11310 -0.00063 -1.02901 1.02873 3.14119 0.00047 3.14144 -3.13943 0.00154 -0.00142 3.14076 3.13969 -0.00131 0.00040 -3.14083 -3.14069 0.00127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000039 0.008311 0.000938 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.881941e-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 1 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 16 17 32 17 5 11 26 5 6 10 7 8 18 19 9 20 21 9 22 23 24 25 11 13 12 14 16 15 27 15 17 28 29 30 31 1.4138 0.996 1.2604 1.4011 1.4067 1.0171 1.3986 1.5112 1.4435 1.504 1.5536 1.1077 1.1102 1.5541 1.1087 1.1104 1.5503 1.1086 1.1063 1.1078 1.1061 1.4444 1.4207 1.415 1.4324 1.5197 1.3976 1.095 1.4385 1.4823 1.0943 1.1028 1.1027 1.1045 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 17 5 5 11 5 5 6 3 3 4 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 9 9 22 7 7 7 8 8 24 4 4 11 3 3 10 11 11 14 10 10 15 12 12 15 13 13 14 12 12 12 29 29 30 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 32 11 26 26 6 10 10 4 7 7 8 18 19 18 19 19 9 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 11 13 13 10 12 12 14 16 16 15 27 27 15 17 17 14 28 28 29 30 31 30 31 31 2 14 14 106.8077 109.401 124.9584 125.6396 122.5745 107.0488 130.3759 109.3133 124.7433 125.9421 110.3659 110.7282 110.1888 109.8444 109.4888 106.1345 109.1191 111.2725 110.2942 110.1099 109.5173 106.4934 111.8369 109.2923 109.7519 108.9348 109.8391 107.0619 111.6153 109.2282 109.4334 109.1142 110.1373 107.2049 107.6386 133.8647 118.4964 106.5979 128.9729 124.429 115.2989 119.651 125.0501 118.4797 120.9388 120.5814 120.915 125.0771 114.0079 122.3808 120.8528 116.7665 111.3166 111.3435 111.7078 105.8852 108.1888 108.1522 119.093 115.3315 125.5745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 32 32 11 11 26 26 5 5 26 26 6 6 10 10 5 5 5 10 10 10 5 5 6 6 3 3 3 4 4 4 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 4 4 13 13 4 4 11 11 3 3 10 10 11 11 16 16 11 11 11 14 14 14 10 10 27 27 12 12 17 17 12 12 15 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 17 17 5 5 5 5 11 11 11 11 5 5 5 5 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 2 14 4 7 4 7 10 12 10 12 3 7 3 7 8 18 19 8 18 19 11 13 11 13 9 20 21 9 20 21 9 22 23 9 22 23 9 22 23 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 3 12 3 12 15 27 15 27 14 16 14 16 15 17 15 17 29 30 31 29 30 31 14 28 14 28 13 28 13 28 1 2 1 0.1761 -180.1617 -0.106 -179.7196 -179.7614 0.625 -0.0231 -179.8686 179.6294 -0.2161 179.8943 -0.4979 0.1903 179.7981 15.2006 137.047 -105.8412 -165.1708 -43.3244 73.7874 -0.2022 180.0049 -179.8748 0.3322 -164.9456 -43.2461 74.7104 15.5048 137.2043 -104.8392 -45.3041 75.4026 -167.469 -167.6712 -46.9645 70.1639 76.154 -163.1394 -46.011 -45.2283 75.5177 -167.4015 -167.6292 -46.8833 70.1976 75.5917 -163.6623 -46.5815 63.2077 -57.6048 -175.0248 -57.7067 -178.5193 64.0608 -174.6774 64.5101 -52.9099 0.1386 179.993 179.9687 -0.1769 179.8701 -0.2307 0.0946 179.9938 179.948 -0.0434 0.1274 -179.8639 -0.0044 -179.9626 179.9864 0.0282 121.0344 -121.0657 -0.0296 -58.956 58.9438 179.9799 0.0208 179.9914 -179.8788 0.0918 -0.0688 179.9594 179.8937 -0.0781 0.1844 -180.1785 -179.7763 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002 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 0 214.1552999999999 AuxInfo=1/0/N:16,8,9,6,7,15,13,12,14,4,10,5,11,17,3,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:32OO1NC3C3CCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6;s7s8;s4;s3s10;s11;s10;s12;s13s14;s12;s1s2s14;s6;s6;s7;s7;s8;s8;s9;s9;s3;s13;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.221246 0.000000 5.317537 6.168743 0.000000 6.409691 6.485199 2.287585 0.000000 6.495150 7.024258 1.401843 1.396935 0.000000 7.730189 7.527022 3.707182 1.485232 2.531382 0.000000 7.859086 8.500456 2.559389 2.565832 1.487020 3.069441 0.000000 8.875981 8.890509 4.206053 2.489594 2.822583 1.541456 2.553260 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13231 0.85942 0.94769 0.88491 1.04482 1.15396 1.26834 0.27336 0.36754 0.53246 1.13243 0.85925 0.96937 0.83699 1.20141 1.17841 1.03697 0.33287 0.31952 0.37474 1.15910 0.83112 0.82185 0.74796 0.97173 0.99727 1.15913 0.15030 0.16822 0.46795 1.17423 0.81384 0.74037 0.40022 0.90748 0.89927 0.83554 -0.12744 -0.03817 0.24002 1.17435 0.81392 0.75416 0.36013 0.84738 0.90530 0.81953 -0.10536 0.01312 0.21816 1.17421 0.81421 0.72062 0.63987 0.86995 0.90292 0.92105 0.08779 0.17962 0.20165 1.17421 0.81422 0.72082 0.63921 0.86865 0.90374 0.92361 0.08568 0.17099 0.21223 1.17428 0.81426 0.72258 0.62741 0.88191 0.87584 0.90365 0.14056 0.09525 0.18251 1.17428 0.81427 0.72352 0.62406 0.88963 0.86088 0.90949 0.16463 0.05724 0.18755 1.17429 0.81375 0.75061 0.45718 0.92407 0.91569 0.79577 -0.10158 -0.13041 0.21944 1.17429 0.81381 0.75163 0.35168 0.89771 0.85936 0.84223 -0.01136 0.11738 0.22062 1.17432 0.81377 0.75262 0.38595 0.91504 0.92428 0.76912 -0.07914 -0.16300 0.19679 1.17430 0.81399 0.74607 0.55574 0.93116 0.93675 0.78076 0.10963 0.15583 0.25230 1.17423 0.81390 0.74348 0.48144 0.87809 0.92984 0.84254 -0.04266 -0.19411 0.24474 1.17435 0.81397 0.74995 0.55521 0.94208 0.92639 0.75621 0.10111 0.14173 0.23419 1.17415 0.81421 0.72511 0.70846 0.93452 0.87745 0.93803 0.18819 0.16476 0.25716 1.17455 0.81372 0.80462 0.21152 0.93766 0.79887 0.74525 0.15019 0.09401 0.17643 0.51249 0.26764 0.51178 0.26855 0.51190 0.26648 0.50999 0.26160 0.51367 0.27593 0.51531 0.27538 0.51317 0.27218 0.51539 0.27449 0.50119 0.20245 0.51951 0.23751 0.51176 0.22264 0.50374 0.24133 0.50376 0.24118 0.52175 0.29042 0.47039 0.15193 3.9714 3.5943 0.1505 5.3585 -94.9970 -91.8520 -102.0410 -9.1132 0.0161 -0.5053 1.2996 4.4447 -5.7443 -9.1132 0.0161 -0.5053 -1.6281 15.8405 16.0698 15.0795 63.9034 5.9030 -8.3555 3.3349 5.5334 3.4675 -4907.4791 -1035.2981 -156.9794 -322.1174 -82.1368 -2.1134 4.3865 -92.0300 8.6888 -1101.6476 -891.4351 -217.8821 -7.9018 -35.0319 -6.1106 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 0 214.1552999999999 AuxInfo=1/0/N:16,8,9,6,7,15,13,12,14,4,10,5,11,17,3,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:32OO1NC3C3CCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6;s7s8;s4;s3s10;s11;s10;s12;s13s14;s12;s1s2s14;s6;s6;s7;s7;s8;s8;s9;s9;s3;s13;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306558 0.000000 5.393838 6.202377 0.000000 6.510896 6.520139 2.283747 0.000000 6.584494 7.062719 1.401116 1.398621 0.000000 7.861982 7.583165 3.727849 1.511190 2.552591 0.000000 7.955699 8.555320 2.574311 2.586043 1.504012 3.095567 0.000000 9.000681 8.951587 4.222083 2.516277 2.839852 1.553639 2.567828 0.000000 9.036008 9.326637 3.827758 2.874974 2.491707 2.570778 1.554144 1.550263 0.000000 5.179910 5.076648 2.285968 1.443504 2.285537 2.682094 3.750105 3.917842 4.284638 0.000000 4.318650 4.845958 1.406673 2.330964 2.291559 3.816997 3.741078 4.753528 4.727664 1.444359 0.000000 2.912279 3.750035 2.546490 3.695591 3.673295 5.136813 5.068988 6.153073 6.128662 2.529682 1.414971 0.000000 4.925265 4.212385 3.621205 2.635207 3.692014 3.409309 5.125433 4.858102 5.478346 1.420701 2.462235 2.923320 0.000000 2.447268 2.441246 3.766232 4.257649 4.646884 5.503576 6.128866 6.749433 6.981306 2.845617 2.405478 1.432435 2.485131 0.000000 3.722888 2.815700 4.160151 3.831616 4.634808 4.780410 6.131413 6.188159 6.689218 2.421811 2.776539 2.497706 1.397566 1.438521 0.000000 2.735362 4.417432 3.059949 4.842065 4.426798 6.344173 5.596217 7.155918 6.877604 3.900122 2.537547 1.519679 4.441458 2.619462 3.925435 0.000000 1.413754 1.260421 5.107970 5.738673 6.092695 6.956383 7.556528 8.225756 8.454056 4.319137 3.815468 2.586403 3.769247 1.482294 2.449827 3.157168 0.000000 7.991071 7.463242 4.390004 2.166959 3.362383 1.107725 4.005998 2.193010 3.516774 2.946399 4.236438 5.435262 3.295467 5.581180 4.669988 6.747436 6.971032 0.000000 8.164706 7.760174 4.288592 2.161972 3.186472 1.110159 3.689944 2.190229 2.949328 3.108178 4.286740 5.536796 3.629152 5.796426 4.982846 6.778370 7.207698 1.772847 0.000000 8.123473 8.935662 2.824120 3.391744 2.168206 4.008757 1.108668 3.517714 2.197576 4.390492 4.123697 5.327836 5.786936 6.505148 6.675265 5.621008 7.871047 4.995527 4.414811 0.000000 8.280983 8.967654 3.000215 3.211786 2.157218 3.681934 1.110419 2.941585 2.191235 4.299313 4.195970 5.453206 5.657386 6.552795 6.616974 5.866994 7.946570 4.401495 4.467127 1.777976 0.000000 9.094816 9.095891 4.366306 2.887333 3.086332 2.186496 2.780472 1.108564 2.178887 4.181596 4.923361 6.282441 5.120072 6.903349 6.393995 7.230507 8.356376 2.442068 3.087277 3.835469 2.724586 0.000000 9.964771 9.769489 5.288886 3.462721 3.901570 2.190754 3.522188 1.106296 2.188907 4.811858 5.763976 7.151667 5.590539 7.654517 6.966711 8.205659 9.119876 2.596115 2.438451 4.359230 3.886338 1.781143 0.000000 9.112502 9.354280 4.095907 3.115615 2.861101 2.786157 2.185561 2.180674 1.107826 4.426761 4.902016 6.260784 5.544879 7.061022 6.740003 7.030277 8.511655 3.838609 2.738112 2.445439 3.087828 3.091119 2.545228 0.000000 10.021185 10.386969 4.708597 3.936553 3.439688 3.526606 2.186912 2.192560 1.106062 5.349114 5.722699 7.111062 6.550064 8.022012 7.762123 7.757951 9.490289 4.358983 3.895577 2.596412 2.437440 2.544190 2.485526 1.782001 0.000000 5.499027 6.652233 1.017136 3.259287 2.151937 4.647226 2.869411 4.944087 4.312479 3.271849 2.163488 2.902205 4.552424 4.281624 4.922539 2.881902 5.472150 5.347906 5.201018 2.801718 3.135325 5.029947 6.012931 4.591682 5.049349 0.000000 5.872067 4.837794 4.480698 2.985658 4.265122 3.255509 5.571604 4.776470 5.635618 2.194731 3.467157 4.018184 1.094951 3.475706 2.170067 5.536400 4.619397 2.890070 3.334673 6.321925 6.117809 5.080485 5.326666 5.669951 6.681585 5.461013 0.000000 3.968996 2.395641 5.254271 4.778646 5.684001 5.550781 7.169868 7.018198 7.633370 3.426040 3.869570 3.461288 2.172367 2.164393 1.094268 4.781116 2.562313 5.297566 5.666677 7.737636 7.655293 7.225217 7.712217 7.653004 8.709352 6.009199 2.515816 0.000000 2.484450 4.353241 3.825774 5.547072 5.165759 7.027022 6.314398 7.902543 7.546989 4.559127 3.276796 2.178045 4.966840 2.951792 4.303516 1.102751 3.152320 7.479730 7.321498 6.214236 6.698744 8.086663 8.917137 7.561326 8.446427 3.612055 6.042787 5.042542 0.000000 2.488200 4.354985 3.826617 5.548240 5.167460 7.029207 6.314621 7.820425 7.636804 4.560714 3.277259 2.178374 4.967980 2.952135 4.304033 1.102741 3.152861 7.313553 7.560738 6.410523 6.428946 7.762874 8.888640 7.897934 8.481518 3.614723 6.044443 5.042773 1.760053 0.000000 3.820724 5.497072 2.601116 4.717916 3.998487 6.222852 4.950784 6.816852 6.344657 4.080414 2.636074 2.184245 4.923405 3.521628 4.680674 1.104479 4.237601 6.750988 6.705954 4.845431 5.161311 6.871712 7.888703 6.536973 7.133188 2.094791 5.997281 5.634259 1.787822 1.787400 0.000000 0.995960 2.319329 6.389100 7.445475 7.568729 8.760300 8.948873 9.940095 10.012450 6.082800 5.293450 3.895552 5.693247 3.273431 4.398987 3.685172 1.950626 8.838173 9.034272 9.115651 9.270114 10.030662 10.887029 10.073870 11.005689 6.486094 6.569016 4.430653 3.327835 3.331941 4.747646 0.000000 1.2913216 0.2448095 0.2078739 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7897 LenP2D= 26246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.61D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -746.394436904376 -746.517416524793 -0.122979620417 -746.627395822750 -0.109979297957 -745.841632767649 0.785763055100 -746.674595131275 -0.832962363625 -746.749240800606 -0.074645669331 -746.753027531721 -0.003786731115 -746.753409784407 -0.000382252686 -746.753436698112 -0.000026913705 -746.753444692701 -0.000007994589 -746.753518717450 -0.000074024749 -746.753518956657 -0.000000239207 -746.753518969105 -0.000000012448 -746.753519135790 -0.000000166685 -746.753519154212 -0.000000018422 -746.753519154811 -0.000000000599 -746.753519154865 -0.000000000054 -746.753519154853 0.000000000013 -746.753519155 18 7.437220901155e+02 -4.065795157463e+03 1.412792768834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.56245359e+00 1.41411128e+00 5.92288023e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007891052 0.029000164 -0.000283172 -0.033302332 -0.064343428 -0.001309244 -0.005535940 -0.025074245 -0.000012156 -0.003101446 0.008802906 0.000105854 -0.006300212 -0.000274698 -0.000723279 0.004239554 -0.011379291 -0.000935942 0.004318874 0.007723459 0.002500384 0.004946461 -0.004842291 0.003043229 0.006027938 0.001796287 -0.003398813 0.001753504 0.009798109 -0.000360687 -0.002643040 0.000121896 0.000207510 0.018210540 0.011190513 0.000633635 0.013922287 -0.003420319 0.000604576 -0.006300817 -0.020664897 -0.000250229 -0.016638302 -0.004912569 -0.000597904 -0.011197794 0.016271032 -0.000455481 0.021723715 0.038442399 0.000841374 0.000807760 -0.000347070 -0.000462406 0.001665217 -0.000976613 0.000313872 -0.000200906 0.000627243 -0.000291941 0.001221547 0.000163072 -0.000277249 -0.000620382 0.001326126 0.000676501 0.000757870 -0.000389417 -0.000466095 -0.000883684 -0.000542463 -0.000094779 0.000480295 0.000467036 0.000511689 -0.000311095 0.015900194 -0.000069972 0.000759273 -0.005837557 -0.000034081 -0.000956914 0.000946072 -0.000013107 0.001558590 0.001410043 0.001919517 0.001710071 0.001467205 -0.001785076 0.008878112 0.003538075 0.000352507 0.002902307 -0.005986975 0.000110967 0.064343428 0.010999161 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -746.763794783301 -746.763812357911 -0.000017574609 -746.763811879190 0.000000478721 -746.763812509153 -0.000000629963 -746.763812515384 -0.000000006231 -746.763812527383 -0.000000011999 -746.763812527961 -0.000000000579 -746.763812527971 -0.000000000009 -746.763812527988 -0.000000000018 -746.763812528 9 7.430557745983e+02 -4.042960581348e+03 1.401745983015e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13238 0.85935 0.95246 0.89895 1.03476 1.13575 1.27137 0.26166 0.37518 0.52942 1.13252 0.85918 0.97334 0.85798 1.21045 1.13127 1.03561 0.36535 0.31601 0.38924 1.15912 0.83111 0.82131 0.75398 0.97225 0.99242 1.15840 0.15050 0.17962 0.46638 1.17426 0.81387 0.73836 0.42795 0.89800 0.89400 0.83374 -0.12496 -0.04418 0.24040 1.17437 0.81393 0.75394 0.37651 0.84280 0.90554 0.81523 -0.10035 0.00667 0.22058 1.17424 0.81421 0.72047 0.64923 0.85995 0.89724 0.92094 0.09108 0.18157 0.19699 1.17424 0.81422 0.72064 0.64646 0.86055 0.89994 0.92341 0.08833 0.17173 0.20916 1.17430 0.81426 0.72256 0.63300 0.87885 0.87135 0.90071 0.14302 0.09525 0.18046 1.17431 0.81427 0.72344 0.62958 0.88612 0.85666 0.90761 0.16300 0.06066 0.18570 1.17431 0.81377 0.74982 0.47405 0.91752 0.91116 0.79438 -0.11053 -0.12169 0.22104 1.17430 0.81382 0.75309 0.35032 0.89704 0.86059 0.84086 -0.03327 0.09555 0.22251 1.17437 0.81382 0.74849 0.43661 0.90554 0.90739 0.76679 -0.07556 -0.14788 0.19778 1.17433 0.81401 0.74543 0.57226 0.92076 0.93244 0.77483 0.10949 0.14942 0.25563 1.17429 0.81395 0.74284 0.50421 0.86883 0.91906 0.83371 -0.06746 -0.18744 0.25070 1.17438 0.81399 0.75057 0.56787 0.93597 0.92296 0.75051 0.09750 0.14020 0.23641 1.17418 0.81425 0.72468 0.71456 0.93018 0.86201 0.94050 0.18873 0.16191 0.25772 1.17464 0.81375 0.80226 0.27135 0.92011 0.78685 0.72899 0.14582 0.08751 0.18846 0.51257 0.26673 0.51189 0.26975 0.51144 0.26727 0.51020 0.26157 0.51314 0.27862 0.51472 0.27703 0.51308 0.27311 0.51494 0.27625 0.49394 0.20593 0.51565 0.24642 0.51078 0.21962 0.50551 0.23881 0.50556 0.23883 0.51769 0.30260 0.47283 0.14968 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 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.451284 -0.270955 -0.485083 0.148544 0.190773 -0.505935 -0.508685 -0.413775 -0.401350 0.176171 0.025190 0.272660 -0.448607 0.147315 -0.390367 -0.768721 0.080255 0.220698 0.218362 0.221285 0.228230 0.208241 0.208250 0.213818 0.208811 0.300134 0.237931 0.269603 0.255676 0.255608 0.179709 0.377499 0.00000 1.68870872e+00 1.44556927e+00 6.86477667e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2923 3.6743 0.1745 5.6528 -95.6605 -92.1112 -102.4733 -8.9949 -0.0536 -0.4813 1.0879 4.6371 -5.7250 -8.9949 -0.0536 -0.4813 6.8171 18.3640 16.5561 19.6915 62.8298 6.3722 -6.3809 4.4781 5.7802 3.7092 -4974.8708 -1063.9262 -159.1688 -320.0669 -84.7075 -14.1870 2.9073 -95.8761 6.8434 -1135.9071 -909.6357 -222.8248 -7.9261 -36.9281 -9.1547 0 -746.7638125 5.412E-9 8.918E-5 0.8087975,3.4475773,-4.2563748,-6.6875224,-0.0398767,-0.3578593 C01 [X(C14H15N1O2)] 1.6887087 1.4455693 0.0686478 @ -0.000018388 0.000062216 0.000205532 -0.000079263 -0.000134259 0.000282400 0.000018714 -0.000007807 0.000036863 0.000029568 -0.000005892 -0.000053539 0.000016658 -0.000015501 0.000030110 0.000004804 0.000058291 -0.000025189 -0.000010549 -0.000051885 0.000006682 -0.000048212 0.000061146 -0.000011944 -0.000066169 -0.000032470 0.000016250 0.000000783 -0.000001792 0.000049744 0.000034277 0.000041694 -0.000057701 0.000043930 -0.000029523 0.000030273 -0.000036385 -0.000020262 -0.000005520 -0.000057157 0.000074722 0.000168673 0.000044379 -0.000056910 0.000045526 0.000094669 -0.000055550 -0.000002665 0.000000715 0.000020452 -0.000708492 0.000005789 -0.000013646 0.000014313 -0.000009123 -0.000027749 -0.000008887 0.000012626 0.000008835 -0.000009045 -0.000002755 0.000026296 0.000008237 0.000022112 -0.000001492 0.000007304 0.000015835 -0.000006129 -0.000005926 0.000018289 0.000000382 -0.000013044 0.000014005 0.000008758 0.000004683 -0.000025589 0.000046125 -0.000023545 0.000026942 -0.000013498 -0.000003076 0.000018441 -0.000008027 -0.000005476 -0.000026193 0.000010309 -0.000008739 -0.000040978 0.000028467 0.000021349 -0.000018933 0.000022084 0.000010761 0.000017157 0.000012615 0.000004089 214.1552999999999 AuxInfo=1/0/N:16,8,9,6,7,15,13,12,14,4,10,5,11,17,3,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:32OO1NC3C3CCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6;s7s8;s4;s3s10;s11;s10;s12;s13s14;s12;s1s2s14;s6;s6;s7;s7;s8;s8;s9;s9;s3;s13;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000254976 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:16,8,9,6,7,15,13,12,14,4,10,5,11,17,3,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:32OO1NC3C3CCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6;s7s8;s4;s3s10;s11;s10;s12;s13s14;s12;s1s2s14;s6;s6;s7;s7;s8;s8;s9;s9;s3;s13;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14108.inp" -scrdir="/scratch/" chk=000254976-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 000254976 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000681 0.000088 0.026744 0.005657 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.457814e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1151.3950175589 200 468 200 61 61 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 32 32 32 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 0 214.1552999999999 AuxInfo=1/0/N:16,8,9,6,7,15,13,12,14,4,10,5,11,17,3,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:32OO1NC3C3CCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6;s7s8;s4;s3s10;s11;s10;s12;s13s14;s12;s1s2s14;s6;s6;s7;s7;s8;s8;s9;s9;s3;s13;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306558 0.000000 5.393839 6.202377 0.000000 6.510896 6.520138 2.283747 0.000000 6.584493 7.062719 1.401116 1.398621 0.000000 7.861982 7.583165 3.727849 1.511190 2.552591 0.000000 7.955699 8.555319 2.574311 2.586043 1.504012 3.095567 0.000000 9.000681 8.951586 4.222083 2.516277 2.839852 1.553638 2.567829 0.000000 9.036008 9.326638 3.827758 2.874975 2.491707 2.570778 1.554145 1.550262 0.000000 5.179910 5.076649 2.285968 1.443503 2.285536 2.682094 3.750105 3.917842 4.284638 0.000000 4.318650 4.845958 1.406673 2.330964 2.291558 3.816997 3.741078 4.753527 4.727664 1.444359 0.000000 2.912280 3.750035 2.546490 3.695590 3.673294 5.136813 5.068987 6.153072 6.128662 2.529682 1.414971 0.000000 4.925264 4.212385 3.621205 2.635207 3.692014 3.409309 5.125433 4.858102 5.478346 1.420702 2.462235 2.923320 0.000000 2.447268 2.441246 3.766232 4.257648 4.646884 5.503576 6.128866 6.749432 6.981306 2.845617 2.405478 1.432435 2.485130 0.000000 3.722888 2.815700 4.160152 3.831616 4.634808 4.780410 6.131414 6.188159 6.689219 2.421812 2.776540 2.497706 1.397566 1.438521 0.000000 2.735362 4.417432 3.059950 4.842064 4.426798 6.344173 5.596217 7.155918 6.877604 3.900122 2.537547 1.519679 4.441458 2.619461 3.925435 0.000000 1.413754 1.260421 5.107970 5.738672 6.092695 6.956383 7.556528 8.225755 8.454056 4.319137 3.815468 2.586403 3.769247 1.482294 2.449827 3.157167 0.000000 7.991071 7.463242 4.390004 2.166959 3.362383 1.107725 4.005999 2.193010 3.516773 2.946399 4.236438 5.435262 3.295467 5.581180 4.669988 6.747436 6.971032 0.000000 8.164706 7.760174 4.288592 2.161972 3.186472 1.110159 3.689944 2.190228 2.949328 3.108178 4.286740 5.536795 3.629153 5.796427 4.982847 6.778370 7.207698 1.772847 0.000000 8.123473 8.935662 2.824120 3.391745 2.168206 4.008757 1.108669 3.517714 2.197577 4.390492 4.123696 5.327836 5.786936 6.505148 6.675265 5.621008 7.871047 4.995528 4.414812 0.000000 8.280983 8.967653 3.000214 3.211786 2.157218 3.681933 1.110418 2.941585 2.191235 4.299312 4.195969 5.453206 5.657386 6.552794 6.616974 5.866994 7.946569 4.401495 4.467126 1.777977 0.000000 9.094816 9.095891 4.366306 2.887332 3.086331 2.186496 2.780472 1.108564 2.178886 4.181595 4.923360 6.282440 5.120072 6.903348 6.393995 7.230507 8.356376 2.442068 3.087277 3.835469 2.724586 0.000000 9.964770 9.769488 5.288885 3.462721 3.901569 2.190753 3.522188 1.106295 2.188906 4.811857 5.763975 7.151666 5.590538 7.654516 6.966711 8.205658 9.119876 2.596114 2.438450 4.359229 3.886337 1.781142 0.000000 9.112502 9.354280 4.095907 3.115616 2.861101 2.786157 2.185562 2.180674 1.107827 4.426761 4.902015 6.260784 5.544880 7.061022 6.740003 7.030277 8.511655 3.838609 2.738112 2.445439 3.087828 3.091119 2.545228 0.000000 10.021185 10.386969 4.708597 3.936554 3.439689 3.526606 2.186912 2.192560 1.106062 5.349114 5.722699 7.111062 6.550064 8.022012 7.762123 7.757951 9.490289 4.358983 3.895577 2.596413 2.437440 2.544190 2.485526 1.782002 0.000000 5.499028 6.652233 1.017136 3.259287 2.151937 4.647226 2.869411 4.944087 4.312479 3.271849 2.163488 2.902205 4.552425 4.281623 4.922540 2.881902 5.472149 5.347906 5.201019 2.801718 3.135325 5.029946 6.012931 4.591682 5.049349 0.000000 5.872067 4.837793 4.480698 2.985658 4.265122 3.255509 5.571604 4.776470 5.635618 2.194731 3.467157 4.018183 1.094950 3.475706 2.170066 5.536399 4.619396 2.890071 3.334674 6.321925 6.117809 5.080485 5.326666 5.669952 6.681586 5.461013 0.000000 3.968995 2.395641 5.254271 4.778645 5.684000 5.550780 7.169867 7.018197 7.633369 3.426039 3.869569 3.461287 2.172367 2.164393 1.094267 4.781115 2.562313 5.297565 5.666677 7.737635 7.655292 7.225217 7.712217 7.653003 8.709351 6.009199 2.515815 0.000000 2.484450 4.353241 3.825775 5.547073 5.165759 7.027022 6.314398 7.902544 7.546990 4.559127 3.276796 2.178046 4.966840 2.951792 4.303517 1.102751 3.152320 7.479730 7.321499 6.214236 6.698744 8.086663 8.917136 7.561326 8.446427 3.612055 6.042787 5.042542 0.000000 2.488200 4.354985 3.826618 5.548240 5.167461 7.029208 6.314622 7.820425 7.636805 4.560714 3.277260 2.178375 4.967981 2.952135 4.304034 1.102741 3.152861 7.313553 7.560739 6.410524 6.428947 7.762874 8.888640 7.897935 8.481519 3.614724 6.044444 5.042773 1.760053 0.000000 3.820724 5.497072 2.601117 4.717917 3.998487 6.222853 4.950784 6.816852 6.344659 4.080415 2.636075 2.184246 4.923405 3.521628 4.680675 1.104479 4.237601 6.750989 6.705955 4.845431 5.161312 6.871712 7.888703 6.536973 7.133189 2.094792 5.997281 5.634259 1.787821 1.787401 0.000000 0.995960 2.319328 6.389100 7.445474 7.568729 8.760300 8.948873 9.940094 10.012450 6.082800 5.293450 3.895552 5.693247 3.273431 4.398987 3.685172 1.950625 8.838173 9.034272 9.115650 9.270113 10.030661 10.887028 10.073869 11.005689 6.486094 6.569015 4.430652 3.327835 3.331941 4.747645 0.000000 C14H15NO2 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 0 214.1552999999999 AuxInfo=1/0/N:16,8,9,6,7,15,13,12,14,4,10,5,11,17,3,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:32OO1NC3C3CCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6;s7s8;s4;s3s10;s11;s10;s12;s13s14;s12;s1s2s14;s6;s6;s7;s7;s8;s8;s9;s9;s3;s13;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2913216 0.2448095 0.2078739 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= 8778 NPrTT= 44953 LenC2= 7897 LenP2D= 26246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.61D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -746.416302261254 -746.529014669525 -0.112712408271 -746.594311946644 -0.065297277120 -745.991004242312 0.603307704332 -746.712577457910 -0.721573215598 -746.758279048723 -0.045701590813 -746.763284291094 -0.005005242371 -746.763681171641 -0.000396880547 -746.763716695892 -0.000035524252 -746.763723427761 -0.000006731869 -746.763814185359 -0.000090757598 -746.763814040814 0.000000144545 -746.763814487232 -0.000000446417 -746.763814571261 -0.000000084030 -746.763814612255 -0.000000040994 -746.763814612822 -0.000000000567 -746.763814612984 -0.000000000162 -746.763814613006 -0.000000000022 -746.763814613 18 7.430557845819e+02 -4.042960628501e+03 1.401746011747e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084733. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.56D-15 1.01D-09 XBig12= 7.23D+02 1.76D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.56D-15 1.01D-09 XBig12= 1.91D+02 2.15D+00. 96 vectors produced by pass 2 Test12= 8.56D-15 1.01D-09 XBig12= 6.87D-01 7.34D-02. 96 vectors produced by pass 3 Test12= 8.56D-15 1.01D-09 XBig12= 4.04D-04 1.63D-03. 62 vectors produced by pass 4 Test12= 8.56D-15 1.01D-09 XBig12= 8.27D-08 2.23D-05. 11 vectors produced by pass 5 Test12= 8.56D-15 1.01D-09 XBig12= 7.75D-12 2.04D-07. 2 vectors produced by pass 6 Test12= 8.56D-15 1.01D-09 XBig12= 2.15D-15 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 459 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.590 10.039 169.107 0.371 1.193 86.217 497.798 54.959 368.653 2.001 5.545 142.635 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2013.200S 2018-02-13T19:17:33.000+01:00 -18.79511 -18.74480 -14.04335 -10.02020 -9.94054 -9.93727 -9.92694 -9.91607 -9.91426 -9.90530 -9.90414 -9.90049 -9.89906 -9.89760 -9.89664 -9.89482 -9.89332 -0.99830 -0.91383 -0.89992 -0.77250 -0.75692 -0.71913 -0.69153 -0.66801 -0.66416 -0.63047 -0.59400 -0.57414 -0.54891 -0.53376 -0.51593 -0.49345 -0.46825 -0.45151 -0.43455 -0.41947 -0.40210 -0.39168 -0.38884 -0.38608 -0.37926 -0.37407 -0.37027 -0.36521 -0.35852 -0.35671 -0.34580 -0.33176 -0.32861 -0.30476 -0.30439 -0.29571 -0.28599 -0.28540 -0.28225 -0.25839 -0.23595 -0.21750 -0.19874 -0.17782 -0.07240 -0.02590 0.01118 0.03837 0.04203 0.05398 0.08158 0.09650 0.09857 0.10128 0.11617 0.12258 0.12716 0.14056 0.14411 0.15088 0.15572 0.15904 0.16676 0.16868 0.17559 0.17922 0.18384 0.18541 0.19637 0.19910 0.21257 0.21460 0.22294 0.23233 0.23487 0.24625 0.25440 0.26579 0.27246 0.27565 0.28400 0.28979 0.29216 0.29745 0.30025 0.31321 0.32137 0.32752 0.35137 0.35471 0.35721 0.36596 0.36992 0.37233 0.37766 0.38486 0.38919 0.40144 0.40735 0.40946 0.41978 0.42572 0.43707 0.44608 0.46050 0.46855 0.47679 0.49136 0.50067 0.50567 0.51289 0.53000 0.54910 0.55681 0.58667 0.59426 0.60657 0.62032 0.62806 0.63696 0.63897 0.65736 0.67692 0.67867 0.70831 0.74235 0.75048 0.80734 0.81140 0.82012 0.83854 0.84820 0.86880 0.88085 0.89750 0.92415 0.94764 0.95170 0.97056 0.97662 1.00411 1.02245 1.04670 1.05028 1.08163 1.09188 1.09956 1.10579 1.11114 1.12506 1.13022 1.14269 1.15742 1.18127 1.20391 1.23658 1.26172 1.27513 1.28708 1.39571 1.41664 1.42989 1.45708 1.51027 1.62362 1.75925 22.31306 22.50189 22.52114 22.57109 22.59355 22.60228 22.62449 22.64256 22.66732 22.67738 22.68286 22.76383 22.78901 22.83478 31.52467 41.48757 41.56597 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 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.451285 -0.270954 -0.485082 0.148544 0.190737 -0.505938 -0.508647 -0.413670 -0.401444 0.176135 0.025204 0.272651 -0.448577 0.147353 -0.390377 -0.768717 0.080239 0.220692 0.218354 0.221288 0.228233 0.208212 0.208236 0.213840 0.208822 0.300134 0.237924 0.269600 0.255679 0.255605 0.179707 0.377501 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C C C C C C C C -0.073784 -0.270954 -0.184948 0.148544 0.190737 -0.066892 -0.059126 0.002778 0.021219 0.176135 0.025204 0.272651 -0.210654 0.147353 -0.120777 -0.077726 0.080239 0.00000 1.69741227e+00 1.43677151e+00 2.47838602e-02 2.73589578e+02 1.00388486e+01 1.69107023e+02 3.71156228e-01 1.19261909e+00 8.62171129e+01 -2.9463 -0.0007 0.0003 0.0004 7.7742 12.2403 38.2279 54.5288 88.6247 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.0666 54.4658 88.6176 118.3969 137.8087 140.8084 173.4331 233.8785 243.0749 274.9397 293.5082 322.2797 337.8191 349.7809 398.9150 448.2559 458.3617 499.0919 521.9620 530.2088 554.5361 555.8091 597.1751 613.0769 624.9222 642.3765 673.6897 724.5173 734.0683 780.5910 805.4379 821.0433 843.0425 854.9765 880.5720 907.3486 935.8133 966.8502 981.2612 1001.6713 1031.3814 1061.2517 1070.4304 1079.4141 1092.3998 1131.4518 1151.5942 1165.5370 1169.4231 1207.4473 1223.8864 1236.2302 1237.0188 1268.3627 1306.5035 1321.0399 1337.2472 1340.3001 1341.3335 1369.5508 1377.8604 1405.0230 1436.5896 1453.7795 1456.4455 1458.3389 1465.7367 1468.9830 1474.3111 1478.1643 1499.8399 1570.8127 1577.9811 1619.5544 1634.9616 2953.5339 2957.3039 2980.0118 2984.7811 2996.2175 3007.1685 3012.3763 3045.1280 3053.7515 3085.4276 3090.2872 3140.4358 3167.0420 3506.7837 3609.9011 5.0997 5.7090 2.6784 3.1754 5.2172 1.1211 2.7325 4.2312 3.9909 3.1940 3.1139 2.4842 3.8441 3.8863 5.7954 3.7412 3.3619 1.3742 2.6118 4.0417 2.8542 2.6195 3.8989 3.5662 1.7720 3.7636 3.6000 4.6402 3.8593 5.5580 3.7349 1.5747 1.5893 2.6486 2.5716 1.4822 3.1300 2.1933 1.3240 3.3010 1.5256 2.1470 2.2752 1.9754 1.9428 1.1458 1.4400 2.3337 1.6230 1.7951 1.8951 1.4066 1.7133 1.4322 1.6153 1.7829 2.1645 1.4775 1.6022 2.5985 3.5516 1.2448 3.4680 1.0484 1.5532 1.3011 1.1231 1.1669 1.1084 2.1941 2.9489 7.4982 6.8581 7.2208 6.6283 1.0614 1.0635 1.0649 1.0661 1.0372 1.0926 1.0947 1.0989 1.1043 1.0986 1.0971 1.0884 1.0959 1.0636 1.0800 0.0044 0.0100 0.0124 0.0262 0.0584 0.0131 0.0484 0.1364 0.1389 0.1423 0.1580 0.1520 0.2585 0.2801 0.5434 0.4429 0.4162 0.2017 0.4192 0.6694 0.5171 0.4768 0.8192 0.7897 0.4077 0.9150 0.9627 1.4351 1.2253 1.9953 1.4275 0.6254 0.6655 1.1407 1.1749 0.7189 1.6150 1.2080 0.7511 1.9514 0.9562 1.4247 1.5360 1.3561 1.3659 0.8642 1.1252 1.8678 1.3077 1.5419 1.6725 1.2665 1.5447 1.3575 1.6246 1.8332 2.2805 1.5638 1.6984 2.8716 3.9727 1.4479 4.2169 1.3055 1.9412 1.6303 1.4216 1.4836 1.4195 2.8245 3.9084 10.9008 10.0613 11.1590 10.4393 5.4552 5.4799 5.5719 5.5958 5.4858 5.8216 5.8528 6.0038 6.0674 6.1618 6.1732 6.3242 6.4766 7.7060 8.2921 1.2923 0.0208 0.0311 0.0369 0.2445 0.3463 2.3176 0.3701 0.2723 2.7693 2.6526 2.4570 4.5034 1.1122 4.9793 2.7483 1.7879 80.2774 25.7056 14.1200 22.9238 13.7782 19.9907 12.5555 75.5035 0.9824 7.6018 48.7391 5.6342 0.8778 1.8736 9.2654 32.6232 1.4187 8.5645 0.5902 3.8932 8.0998 0.6197 248.4305 4.6908 98.5917 36.7712 0.5602 6.4005 3.8979 9.2782 2.7715 64.6635 50.4583 8.5820 1.4059 9.6724 3.7650 26.7226 19.1656 80.6192 8.3523 51.0741 51.9411 12.9590 24.1748 30.7139 9.7238 2.7521 2.0574 7.3490 9.8251 4.3298 38.7923 29.2718 95.4467 149.5535 369.0680 45.3128 48.4914 37.3188 32.9686 23.5184 29.2227 54.5969 26.2665 83.4810 61.1536 26.3699 8.7766 5.8650 8.1771 43.7975 43.8802 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 0.42 0.00 0.00 -0.22 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.06 0.00 0.00 -0.02 -0.01 0.01 0.10 0.02 -0.01 0.06 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 -0.08 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.15 0.00 0.00 0.02 -0.03 0.02 0.07 0.04 -0.02 0.08 0.02 -0.03 -0.05 -0.04 0.04 -0.02 -0.06 0.04 0.09 -0.01 0.00 0.15 0.06 -0.05 0.07 0.01 -0.01 0.09 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 -0.01 -0.26 -0.13 0.01 0.26 0.13 0.01 0.00 0.01 -0.51 0.00 -0.01 0.44 0.00 0.00 0.01 0.00 -0.01 0.35 0.00 0.00 -0.09 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.10 -0.05 -0.01 0.16 0.05 0.01 0.24 0.00 0.00 -0.17 0.00 0.00 -0.14 0.00 0.00 -0.09 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