Gaussian 09 GINC-KIMIK2029 CBGUSER 000194006 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 288.2154999999998 0 1 AuxInfo=1/0/N:23,17,19,21,22,18,20,13,10,5,12,14,7,11,15,6,16,8,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1,23.1/rA:39O1O1NN2CC3C3C3C3C3C3C3C3C3C3C3CC3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s4s6s7;s1s3;s6;s10;s9s11;s7;s13;s4s14;s2s11;s12;s14;s16;s15;s18;s20s21;s19;s5;s5;s10;s13;s17;s17;s17;s18;s19;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22312.inp" -scrdir="/scratch/" chk=000194006.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 000194006 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 3 4 4 5 5 5 6 6 7 7 9 10 10 11 11 12 13 13 14 14 15 16 17 17 17 18 18 19 19 19 20 20 21 21 22 23 23 23 9 16 5 6 9 8 15 7 24 25 8 10 8 13 12 11 26 12 16 17 14 27 15 18 20 19 28 29 30 21 31 23 32 33 22 34 22 35 36 37 38 39 1.2183 1.2059 1.5023 1.4145 1.425 1.3184 1.4006 1.504 1.1132 1.1136 1.4809 1.3619 1.4619 1.3612 1.4799 1.4359 1.0893 1.3645 1.513 1.4883 1.4385 1.0892 1.4265 1.4259 1.4305 1.5127 1.102 1.1047 1.0989 1.3751 1.0898 1.5218 1.1115 1.1111 1.3735 1.0921 1.4242 1.0902 1.0905 1.0988 1.0953 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 5 5 6 8 3 3 3 7 7 24 3 3 8 5 5 8 4 4 6 1 1 3 6 6 11 10 10 12 9 9 11 7 7 14 13 13 15 4 4 14 2 2 11 12 12 12 28 28 29 14 14 21 16 16 16 23 23 32 15 15 22 18 18 22 20 20 21 19 19 19 37 37 38 3 3 3 4 5 5 5 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 6 9 9 15 7 24 25 24 25 25 8 10 10 8 13 13 6 7 7 3 12 12 11 26 26 12 16 16 11 17 17 14 27 27 15 18 18 14 20 20 11 19 19 28 29 30 29 30 30 21 31 31 23 32 33 32 33 33 22 34 34 22 35 35 21 36 36 37 38 39 38 39 39 112.301 124.3634 123.3286 116.4804 102.9418 110.0212 110.0162 113.2374 113.1763 107.4017 107.1991 120.9606 131.8401 109.5348 131.2773 119.188 127.2864 124.6923 108.0212 118.3763 127.6322 113.991 118.248 121.0146 120.7283 122.2528 116.861 120.8859 121.2166 115.4799 123.3026 118.1228 122.4835 119.3937 119.1525 122.0739 118.7736 122.3637 117.7466 119.8897 121.665 124.8486 113.4863 111.5459 111.8938 111.782 106.8485 107.7699 106.7101 120.3317 118.8268 120.8415 112.2536 109.3069 109.2045 110.3664 110.4354 105.0137 119.6814 118.3619 121.9566 120.6826 120.654 118.6634 120.641 120.6116 118.7474 111.3748 111.495 111.4458 107.9447 106.3751 107.9757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 6 6 6 9 9 9 5 5 9 9 5 5 6 6 15 15 8 8 3 3 24 24 25 25 3 3 10 10 3 3 8 8 5 5 13 13 5 5 8 8 1 1 3 3 6 6 26 26 10 10 16 16 10 10 12 12 9 9 9 11 11 11 7 7 27 27 13 13 18 18 13 13 15 15 4 4 14 14 2 2 2 11 11 11 14 14 31 31 16 16 16 32 32 32 33 33 33 15 15 34 34 18 18 35 35 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 5 5 5 5 5 5 6 6 6 6 9 9 9 9 8 8 15 15 7 7 7 7 7 7 8 8 8 8 10 10 10 10 8 8 8 8 13 13 13 13 12 12 12 12 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 7 24 25 7 24 25 8 10 8 10 1 12 1 12 6 7 14 20 8 13 8 13 8 13 4 7 4 7 11 26 11 26 4 6 4 6 14 27 14 27 11 17 11 17 12 16 12 16 9 17 9 17 2 19 2 19 28 29 30 28 29 30 15 18 15 18 4 20 4 20 21 31 21 31 22 34 22 34 23 32 33 23 32 33 22 35 22 35 37 38 39 37 38 39 37 38 39 21 36 21 36 20 36 20 36 -0.4044 -121.3751 120.4924 -179.4684 59.5608 -58.5717 0.4845 -179.6654 179.5599 -0.59 -0.9334 179.3041 -179.897 0.3405 179.9156 -0.1925 0.1006 -179.8693 0.1631 -179.7915 118.9121 -61.0425 -118.5496 61.4958 179.546 -0.3606 -0.2815 179.812 0.3806 179.2872 -179.8116 -0.905 -179.7979 0.1117 0.1631 -179.9274 179.9227 -0.0922 -0.0284 179.9568 -179.656 0.6826 0.0801 -179.5813 0.0378 179.8557 -178.872 0.9459 -0.2698 179.3645 179.9195 -0.4462 -100.3027 79.6473 79.5178 -100.5322 129.1477 9.5101 -110.1132 -50.5059 -170.1434 70.2333 -0.0525 179.948 179.9618 -0.0376 0.0196 179.9888 -179.9809 -0.0117 -179.9937 -0.0256 0.0068 179.9749 179.9757 0.0486 0.005 -179.922 -0.4342 122.3713 -123.2547 179.6177 -57.5768 56.7971 0.0047 179.9755 -179.9627 0.008 59.0037 179.6489 -59.6173 -63.202 57.4433 178.177 -178.8729 -58.2277 62.5061 0.0067 -179.9589 179.931 -0.0346 -0.0117 179.9545 -179.9831 -0.0168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 234 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 12128 LenP2D= 38563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.59D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00265 0.00521 0.00611 0.00760 0.01014 0.01294 0.01377 0.01450 0.01552 0.01584 0.01671 0.01685 0.01735 0.01789 0.01855 0.01944 0.01955 0.02074 0.02086 0.02098 0.02137 0.02165 0.02233 0.02281 0.02302 0.02916 0.03864 0.04177 0.05010 0.05381 0.05622 0.05644 0.06783 0.07016 0.07346 0.08426 0.09125 0.09291 0.12270 0.15668 0.15944 0.15964 0.15982 0.16000 0.16000 0.16002 0.16011 0.16036 0.16068 0.16153 0.16211 0.21850 0.22002 0.22442 0.23335 0.23495 0.23959 0.24213 0.24557 0.24826 0.24988 0.25004 0.25037 0.25211 0.25268 0.26321 0.27643 0.30010 0.30620 0.31088 0.31541 0.31748 0.32235 0.32249 0.32338 0.32497 0.33199 0.33233 0.33737 0.33772 0.33835 0.34018 0.34099 0.34226 0.34342 0.34572 0.34663 0.34767 0.34813 0.34879 0.35084 0.35891 0.37553 0.38660 0.39212 0.39511 0.41039 0.41504 0.42113 0.42716 0.44003 0.46862 0.48241 0.50370 0.51238 0.52645 0.59264 0.61296 0.85558 1.00245 RFO step: Lambda=-6.07600831D-09. 1 2 0.00071126 0.00000054 0.00000021 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.41201 2.39133 2.81109 2.63657 2.66791 2.53671 2.62989 2.86188 2.08954 2.08958 2.77587 2.60966 2.73188 2.62023 2.80187 2.72967 2.05889 2.67523 2.86171 2.84939 2.71862 2.07141 2.75249 2.70429 2.70418 2.90283 2.08709 2.08115 2.08752 2.64092 2.07254 2.90507 2.09642 2.09697 2.64009 2.06760 2.70514 2.06970 2.06979 2.08501 2.08739 2.08482 1.97438 2.12992 2.17889 2.02267 1.78066 1.91485 1.91490 1.99241 1.99259 1.86662 1.87301 2.09772 2.31245 1.91020 2.29836 2.07463 2.20371 2.19296 1.88652 2.08534 2.19230 2.00555 2.08192 2.06232 2.13894 2.10464 2.06259 2.11596 2.09764 1.99633 2.18922 2.06343 2.13110 2.08866 2.07107 2.13672 2.07540 2.14163 2.06171 2.07985 2.12638 2.09233 2.06448 1.94473 1.90457 1.94289 1.92135 1.83128 1.91822 2.10555 2.07698 2.10066 1.97215 1.89668 1.89411 1.92805 1.92549 1.84242 2.10270 2.05182 2.12867 2.10057 2.09608 2.08654 2.10231 2.09526 2.08561 1.93751 1.92696 1.93766 1.89623 1.86712 1.89663 -0.00030 -2.11886 2.11850 -3.14144 1.02318 -1.02265 0.00065 -3.14070 -3.14140 0.00043 0.00084 -3.14025 -3.14026 0.00184 -3.14116 -0.00032 -0.00026 3.14121 -0.00018 -3.14119 2.06388 -1.07713 -2.06440 1.07778 3.14020 -0.00074 -0.00167 3.14057 -0.00227 3.14116 3.13964 -0.00012 -3.14038 0.00057 0.00071 -3.14152 3.14049 -0.00095 -0.00048 3.14127 3.13983 -0.00055 -0.00230 3.14050 0.00172 -3.14053 3.14140 -0.00086 0.00063 3.14087 -3.14028 -0.00004 3.11007 -0.03175 -0.03219 3.10917 2.14512 0.01983 -2.10036 -0.99519 -3.12048 1.04252 -0.00005 -3.14155 3.14139 -0.00011 0.00044 -3.14102 -3.14124 0.00048 3.14110 -0.00046 -0.00040 3.14122 3.14148 -0.00015 -0.00024 3.14132 0.02145 2.16794 -2.11991 -3.11992 -0.97343 1.02191 0.00006 -3.14150 -3.14156 0.00007 1.04018 -3.13897 -1.03434 -1.08879 1.01524 3.11987 -3.11923 -1.01520 1.08943 -0.00010 3.14154 3.14152 -0.00002 0.00019 -3.14145 -3.14143 0.00011 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 -0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00004 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00008 0.00012 -0.00006 0.00005 -0.00007 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00005 0.00003 0.00003 -0.00001 -0.00005 -0.00005 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00004 -0.00005 -0.00006 -0.00004 -0.00005 -0.00002 -0.00003 0.00007 -0.00002 -0.00003 0.00007 0.00005 0.00002 0.00004 0.00001 0.00007 0.00004 -0.00002 0.00006 -0.00001 0.00007 0.00009 0.00001 0.00008 0.00000 0.00001 -0.00007 0.00004 -0.00004 0.00003 0.00001 -0.00001 -0.00002 0.00007 0.00001 0.00008 0.00002 -0.00005 0.00007 0.00004 0.00016 -0.00004 0.00002 -0.00016 -0.00010 0.00120 0.00118 0.00132 0.00130 -0.00060 -0.00057 -0.00058 -0.00066 -0.00064 -0.00064 -0.00004 -0.00002 -0.00002 -0.00001 0.00006 -0.00004 0.00004 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00005 0.00005 0.00004 -0.00098 -0.00109 -0.00115 -0.00096 -0.00108 -0.00114 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00011 0.00015 0.00012 0.00021 0.00025 0.00022 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 2.41208 2.39133 2.81111 2.63659 2.66790 2.53673 2.62986 2.86187 2.08953 2.08958 2.77586 2.60966 2.73186 2.62024 2.80181 2.72965 2.05889 2.67527 2.86166 2.84935 2.71860 2.07141 2.75252 2.70429 2.70419 2.90280 2.08707 2.08116 2.08753 2.64091 2.07254 2.90501 2.09646 2.09696 2.64008 2.06760 2.70514 2.06970 2.06979 2.08501 2.08739 2.08483 1.97437 2.12996 2.17886 2.02267 1.78066 1.91484 1.91489 1.99243 1.99260 1.86663 1.87301 2.09770 2.31247 1.91021 2.29833 2.07465 2.20372 2.19293 1.88653 2.08528 2.19230 2.00560 2.08196 2.06230 2.13892 2.10462 2.06258 2.11598 2.09762 1.99637 2.18920 2.06343 2.13107 2.08868 2.07105 2.13674 2.07539 2.14163 2.06172 2.07983 2.12638 2.09232 2.06448 1.94472 1.90459 1.94293 1.92133 1.83128 1.91820 2.10556 2.07698 2.10064 1.97219 1.89660 1.89423 1.92799 1.92554 1.84235 2.10271 2.05183 2.12864 2.10056 2.09607 2.08656 2.10231 2.09524 2.08563 1.93757 1.92699 1.93769 1.89622 1.86707 1.89658 -0.00031 -2.11888 2.11848 -3.14144 1.02317 -1.02265 0.00063 -3.14074 -3.14145 0.00038 0.00080 -3.14030 -3.14028 0.00181 -3.14109 -0.00035 -0.00029 3.14127 -0.00013 -3.14118 2.06392 -1.07712 -2.06433 1.07781 3.14018 -0.00069 -0.00168 3.14064 -0.00217 3.14117 3.13972 -0.00012 -3.14037 0.00050 0.00076 -3.14156 3.14052 -0.00094 -0.00048 3.14125 3.13990 -0.00054 -0.00222 3.14052 0.00167 -3.14046 3.14144 -0.00070 0.00059 3.14089 -3.14044 -0.00014 3.11127 -0.03057 -0.03087 3.11048 2.14453 0.01925 -2.10094 -0.99584 -3.12112 1.04188 -0.00009 -3.14157 3.14137 -0.00011 0.00050 -3.14106 -3.14119 0.00043 3.14110 -0.00046 -0.00038 3.14124 3.14144 -0.00020 -0.00019 3.14136 0.02047 2.16684 -2.12106 -3.12088 -0.97451 1.02077 0.00008 -3.14150 -3.14154 0.00007 1.04017 -3.13895 -1.03434 -1.08868 1.01540 3.12000 -3.11902 -1.01495 1.08965 -0.00012 3.14152 3.14152 -0.00002 0.00018 -3.14146 -3.14143 0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000004 0.004578 0.000711 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.915920e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 3 4 4 5 5 5 6 6 7 7 9 10 10 11 11 12 13 13 14 14 15 16 17 17 17 18 18 19 19 19 20 20 21 21 22 23 23 23 9 16 5 6 9 8 15 7 24 25 8 10 8 13 12 11 26 12 16 17 14 27 15 18 20 19 28 29 30 21 31 23 32 33 22 34 22 35 36 37 38 39 1.2764 1.2654 1.4876 1.3952 1.4118 1.3424 1.3917 1.5144 1.1057 1.1058 1.4689 1.381 1.4457 1.3866 1.4827 1.4445 1.0895 1.4157 1.5144 1.5078 1.4386 1.0961 1.4566 1.4311 1.431 1.5361 1.1044 1.1013 1.1047 1.3975 1.0967 1.5373 1.1094 1.1097 1.3971 1.0941 1.4315 1.0952 1.0953 1.1033 1.1046 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 5 5 6 8 3 3 3 7 7 24 3 3 8 5 5 8 4 4 6 1 1 3 6 6 11 10 10 12 9 9 11 7 7 14 13 13 15 4 4 14 2 2 11 12 12 12 28 28 29 14 14 21 16 16 16 23 23 32 15 15 22 18 18 22 20 20 21 19 19 19 37 37 38 3 3 3 4 5 5 5 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 6 9 9 15 7 24 25 24 25 25 8 10 10 8 13 13 6 7 7 3 12 12 11 26 26 12 16 16 11 17 17 14 27 27 15 18 18 14 20 20 11 19 19 28 29 30 29 30 30 21 31 31 23 32 33 32 33 33 22 34 34 22 35 35 21 36 36 37 38 39 38 39 39 113.1237 122.0352 124.8411 115.8902 102.0245 109.7129 109.7159 114.1567 114.1671 106.9494 107.3158 120.1907 132.4935 109.4462 131.6863 118.8675 126.2631 125.6472 108.0898 119.4812 125.6093 114.9096 119.2855 118.1621 122.5523 120.5872 118.1774 121.2354 120.1857 114.3815 125.4328 118.2256 122.1032 119.6712 118.6634 122.425 118.9116 122.7061 118.1274 119.1665 121.8324 119.8817 118.2859 111.4249 109.1237 111.3195 110.0851 104.9244 109.9061 120.6391 119.0022 120.3587 112.9958 108.672 108.5244 110.4693 110.3226 105.5628 120.4758 117.5604 121.9638 120.3536 120.0966 119.5498 120.4533 120.0497 119.4969 111.0114 110.4067 111.0195 108.6462 106.9781 108.6691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 6 6 6 9 9 9 5 5 9 9 5 5 6 6 15 15 8 8 3 3 24 24 25 25 3 3 10 10 3 3 8 8 5 5 13 13 5 5 8 8 1 1 3 3 6 6 26 26 10 10 16 16 10 10 12 12 9 9 9 11 11 11 7 7 27 27 13 13 18 18 13 13 15 15 4 4 14 14 2 2 2 11 11 11 14 14 31 31 16 16 16 32 32 32 33 33 33 15 15 34 34 18 18 35 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 5 5 5 5 5 5 6 6 6 6 9 9 9 9 8 8 15 15 7 7 7 7 7 7 8 8 8 8 10 10 10 10 8 8 8 8 13 13 13 13 12 12 12 12 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 7 24 25 7 24 25 8 10 8 10 1 12 1 12 6 7 14 20 8 13 8 13 8 13 4 7 4 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:23,17,19,21,22,18,20,13,10,5,12,14,7,11,15,6,16,8,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1,23.1/rA:39O1O1NN2CC3C3C3C3C3C3C3C3C3C3C3CC3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s4s6s7;s1s3;s6;s10;s9s11;s7;s13;s4s14;s2s11;s12;s14;s16;s15;s18;s20s21;s19;s5;s5;s10;s13;s17;s17;s17;s18;s19;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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6.805298 7.736920 4.654240 3.468843 2.166491 7.504171 9.226327 3.939644 6.893202 1.094125 3.460519 2.183424 8.120863 6.883942 6.885524 4.738004 5.620532 9.605089 9.780962 9.607071 5.036363 6.314512 6.298996 0.000000 10.119392 12.198143 8.119538 5.334145 7.298862 7.544920 5.864593 6.077413 9.524860 8.502492 9.885888 10.345709 4.676489 3.450880 3.943516 10.985943 11.821164 2.165108 10.763292 3.440084 1.095240 2.189794 12.149813 7.668693 7.669903 8.297349 4.859964 12.364809 12.024199 12.354047 2.501042 10.209865 10.212386 4.360919 0.000000 10.282303 11.214346 8.035204 4.583794 7.652360 7.083437 6.139623 5.744325 9.421043 7.682966 9.127184 9.903067 5.383613 3.945394 3.448800 9.953578 11.410560 3.439306 9.411032 2.164251 2.189258 1.095288 10.644312 8.185275 8.186955 7.176371 6.019693 11.848967 11.836963 11.845990 4.347879 8.815730 8.805159 2.524833 2.510946 0.000000 7.687779 2.753035 6.974494 7.569420 8.421525 6.272920 8.600400 7.412879 6.642664 4.918974 4.258103 5.262414 9.821512 9.987540 8.916950 2.828850 5.412867 11.324771 2.190198 9.416854 11.687397 10.801589 1.103342 9.033449 8.844307 4.637010 10.761346 4.911924 6.492831 5.280239 12.158666 2.556360 3.108254 8.793864 12.758689 11.307081 0.000000 8.470503 3.879943 7.345611 7.160126 8.718608 6.379760 8.622186 7.289070 7.302379 5.021880 4.790248 6.043985 9.720762 9.656671 8.432296 3.516023 6.504175 10.911390 2.183484 8.704243 11.091123 10.060931 1.104599 9.318458 9.299590 4.402273 10.739132 6.234556 7.601167 6.300041 11.835286 2.520910 2.518793 7.941865 12.131265 10.438014 1.793552 0.000000 7.717028 2.733327 6.993640 7.569457 8.442307 6.283674 8.614862 7.420873 6.666895 4.923938 4.268331 5.283192 9.834717 9.994418 8.917431 2.826340 5.438113 11.330847 2.190221 9.410685 11.688022 10.796337 1.103237 8.880723 9.043618 4.631365 10.777911 5.236804 6.527929 4.997214 12.168361 3.109308 2.554617 8.781787 12.759297 11.297814 1.773523 1.793723 0.000000 0.4911447 0.1362998 0.1069800 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= 249 249 249 249 250 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 12142 LenP2D= 38516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.52D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 248 248 248 248 248 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -991.870388420601 -991.957929834858 -0.087541414257 -992.010679599985 -0.052749765127 -989.717995369566 2.292684230419 -992.081854649128 -2.363859279562 -992.130267044334 -0.048412395206 -992.273438464647 -0.143171420313 -992.289504143633 -0.016065678987 -992.294252903098 -0.004748759464 -992.294566834897 -0.000313931800 -992.294592448408 -0.000025613510 -992.294596697477 -0.000004249069 -992.294565286090 0.000031411386 -992.294565213229 0.000000072862 -992.294565624883 -0.000000411655 -992.294565742052 -0.000000117169 -992.294565772826 -0.000000030774 -992.294565773338 -0.000000000512 -992.294565773507 -0.000000000169 -992.294565773549 -0.000000000042 -992.294565774 20 9.883410785191e+02 -5.821120601708e+03 2.085099785265e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.81235021e+00 2.95508051e-01 -9.87672404e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018093146 -0.076173354 -0.004173975 -0.037656423 0.018485090 0.066351357 0.009450862 0.020645919 0.001843197 0.010688839 0.017702628 0.000903441 -0.009858248 -0.006677116 -0.000162260 0.022090659 -0.020407803 -0.002302349 -0.024655201 0.009821067 0.001359366 -0.009884420 -0.023455015 -0.001075917 0.021640890 0.063972992 0.002692041 -0.013115872 0.011547508 0.000421453 0.011636748 0.021795887 0.002369570 0.003654069 -0.027778040 -0.000715651 0.016618739 0.000867364 -0.000503213 0.005689244 -0.011916754 -0.000853672 -0.014510087 0.014750531 0.001318080 0.037432769 -0.022359027 -0.060586360 -0.014299183 -0.008742168 0.005428968 -0.007297282 -0.012599446 -0.000543680 -0.002759185 0.006742583 -0.008487477 -0.017659712 0.000467129 0.000557834 0.012657996 0.010395227 0.000247602 0.017189270 0.003530168 -0.000342982 -0.005832092 0.006101940 0.001174380 -0.001378403 0.001771300 0.004133504 -0.001818110 0.002406761 -0.003908695 0.003319371 0.001213827 -0.000185116 0.002061162 -0.004184772 -0.000354419 -0.001399598 0.002513545 0.000331281 0.003800446 0.001324869 -0.001416766 -0.003689470 0.001826012 -0.004479062 0.002334021 -0.004041162 -0.000343145 0.000387747 -0.002740064 0.001329221 0.002181808 -0.001252479 0.002052174 -0.001873227 0.000191013 0.000076337 0.003569809 -0.001064634 -0.000170176 0.001331439 0.003166473 0.000159562 0.001533682 0.002083283 0.002288912 -0.000642146 0.002230164 -0.005546431 -0.002847765 -0.002161443 0.001113067 0.076173354 0.016087295 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -992.313813163837 -992.313826155360 -0.000012991523 -992.313826060640 0.000000094721 -992.313826209847 -0.000000149208 -992.313826239954 -0.000000030107 -992.313826242906 -0.000000002952 -992.313826243182 -0.000000000276 -992.313826243232 -0.000000000050 -992.313826243217 0.000000000015 -992.313826243 9 9.874679393063e+02 -5.800455108758e+03 2.075304695760e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.758113 -18.731343 -14.071262 -14.020727 -10.003658 -9.994355 -9.972334 -9.970036 -9.968249 -9.962673 -9.948808 -9.945632 -9.945379 -9.939746 -9.939054 -9.929878 -9.929356 -9.928624 -9.923087 -9.922977 -9.910418 -9.884466 -9.877267 -0.958562 -0.953438 -0.908966 -0.882732 -0.793011 -0.783935 -0.758331 -0.729220 -0.711547 -0.707787 -0.690162 -0.666978 -0.652651 -0.612357 -0.595340 -0.582996 -0.571415 -0.560842 -0.543948 -0.507588 -0.492842 -0.481867 -0.468662 -0.460067 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0.93900 0.76507 0.08282 0.15982 0.24598 1.17425 0.81415 0.72426 0.64711 0.90794 0.85872 0.91580 0.14138 0.11064 0.19116 1.17439 0.81400 0.75572 0.55048 0.93003 0.92939 0.75107 0.01156 0.18368 0.22823 1.17442 0.81412 0.75521 0.54442 0.94497 0.90733 0.75011 0.15538 -0.03286 0.23432 1.17442 0.81413 0.75668 0.54586 0.92601 0.92658 0.74913 0.00819 0.08519 0.23940 1.17423 0.81434 0.72306 0.69856 0.88156 0.89516 0.93289 0.14431 0.18721 0.24099 0.50456 0.21996 0.50455 0.21999 0.51259 0.20842 0.51386 0.22612 0.50295 0.25217 0.50557 0.22759 0.50275 0.25083 0.51502 0.24615 0.50805 0.25428 0.50784 0.25541 0.51212 0.21962 0.51514 0.25020 0.51484 0.24859 0.50891 0.26073 0.51077 0.27768 0.50877 0.25946 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.275740 -0.209462 -0.257065 0.020194 -0.509998 0.421680 0.389595 -0.323032 -0.005220 -0.452636 0.250018 0.154089 -0.492750 0.437862 -0.042212 0.091966 -0.788663 -0.403844 -0.485412 -0.328550 -0.247421 -0.225578 -0.692316 0.275471 0.275460 0.278993 0.260019 0.244879 0.266840 0.246424 0.238830 0.237663 0.236750 0.268261 0.234656 0.236576 0.230363 0.211545 0.231768 0.00000 2.56663480e+00 7.93854199e-01 -7.27451986e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5237 2.0178 -0.1849 6.8312 -131.6419 -133.8797 -135.4209 -12.6078 0.7476 -0.5009 2.0056 -0.2322 -1.7734 -12.6078 0.7476 -0.5009 323.5774 93.0663 46.6759 81.8386 25.2962 16.2260 0.8055 3.0332 2.3619 -11.4671 -9780.6880 -2944.7951 -235.2586 100.1313 -94.2414 -259.7287 201.5994 -10.6531 193.4040 -1986.3709 -1756.6859 -507.7062 34.2543 7.4284 -44.2252 0 -992.3138262 4.212E-9 1.009E-5 1.4911421,-0.1726525,-1.3184896,-9.3735799,0.5558005,-0.3723776 C01 [X(C19H16N2O2)] 2.5666348 0.7938542 -0.0727452 @ 0.000001324 -0.000040713 0.000006059 0.000011228 0.000004061 0.000001772 -0.000001796 -0.000021649 0.000001810 0.000013486 -0.000000018 0.000000411 0.000012672 0.000000291 -0.000001138 0.000003557 0.000017444 -0.000003895 -0.000003810 0.000006821 -0.000003931 -0.000007854 -0.000006215 0.000008108 -0.000011209 0.000065776 -0.000010840 -0.000005466 -0.000016094 -0.000000528 -0.000005614 0.000024055 0.000002745 -0.000000402 -0.000028376 0.000004974 0.000004036 0.000003467 -0.000001019 0.000004240 -0.000010827 0.000004626 -0.000016330 0.000003130 -0.000008120 0.000000201 -0.000004241 -0.000000267 0.000009280 0.000011915 0.000007132 0.000001042 0.000007655 -0.000000601 -0.000019729 -0.000009285 -0.000007547 0.000007246 -0.000000990 0.000003065 -0.000000273 -0.000003183 -0.000000230 -0.000005128 0.000000347 0.000000408 0.000021271 -0.000010760 0.000006356 -0.000000996 0.000000114 0.000000062 -0.000001132 0.000000054 0.000001745 -0.000000675 0.000001964 -0.000001096 -0.000002858 -0.000000664 0.000000219 0.000001620 -0.000001373 -0.000003225 -0.000002444 -0.000001958 -0.000003067 -0.000001306 -0.000003826 -0.000002276 -0.000000115 0.000000554 -0.000000094 0.000003832 0.000001793 0.000002163 0.000004434 0.000005147 0.000002822 0.000001918 0.000001215 -0.000000382 -0.000000946 -0.000001100 0.000000289 -0.000001612 0.000000481 -0.000000450 -0.000003504 0.000001935 -0.000003302 -0.000003254 0.000000945 -0.000001814 -0.000004934 0.000002108 -0.000000944 288.2154999999998 AuxInfo=1/0/N:23,17,19,21,22,18,20,13,10,5,12,14,7,11,15,6,16,8,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1,23.1/rA:39O1O1NN2CC3C3C3C3C3C3C3C3C3C3C3CC3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s4s6s7;s1s3;s6;s10;s9s11;s7;s13;s4s14;s2s11;s12;s14;s16;s15;s18;s20s21;s19;s5;s5;s10;s13;s17;s17;s17;s18;s19;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000194006 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2154999999998 0 1 AuxInfo=1/0/N:23,17,19,21,22,18,20,13,10,5,12,14,7,11,15,6,16,8,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1,23.1/rA:39O1O1NN2CC3C3C3C3C3C3C3C3C3C3C3CC3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s4s6s7;s1s3;s6;s10;s9s11;s7;s13;s4s14;s2s11;s12;s14;s16;s15;s18;s20s21;s19;s5;s5;s10;s13;s17;s17;s17;s18;s19;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23407.inp" -scrdir="/scratch/" chk=000194006-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 000194006 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000248 0.000045 0.075844 0.015774 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.007710e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1745.3686509487 262 616 262 80 80 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:23,17,19,21,22,18,20,13,10,5,12,14,7,11,15,6,16,8,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1,23.1/rA:39O1O1NN2CC3C3C3C3C3C3C3C3C3C3C3CC3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s4s6s7;s1s3;s6;s10;s9s11;s7;s13;s4s14;s2s11;s12;s14;s16;s15;s18;s20s21;s19;s5;s5;s10;s13;s17;s17;s17;s18;s19;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.283376 0.000000 2.322921 5.108258 0.000000 5.925166 6.871418 3.605804 0.000000 2.832984 6.591035 1.487564 3.716116 0.000000 3.624818 4.863771 1.395213 2.508461 2.406161 0.000000 4.267947 7.159438 2.333461 2.480685 1.514441 2.359323 0.000000 4.609662 6.268340 2.307458 1.342372 2.416857 1.468927 1.445650 0.000000 1.276379 4.399828 1.411797 4.925339 2.536535 2.488060 3.699218 3.677407 0.000000 4.169887 3.703438 2.406565 3.196432 3.702959 1.380974 3.721582 2.608723 2.896449 0.000000 3.707277 2.432299 2.789704 4.618904 4.272020 2.438270 4.730230 3.869744 2.512622 1.444480 0.000000 2.455872 2.919267 2.440253 5.319344 3.843538 2.840401 4.733551 4.282513 1.482687 2.484302 1.415673 0.000000 5.480465 8.511913 3.707469 2.900017 2.647481 3.664169 1.386568 2.438843 5.042971 4.977877 6.079802 6.119375 0.000000 6.691916 9.028092 4.672503 2.499777 3.899153 4.216975 2.424678 2.764902 6.075112 5.343077 6.634584 6.948889 1.438633 0.000000 6.836517 8.256886 4.589249 1.391679 4.276166 3.725900 2.793628 2.317366 5.982574 4.568532 5.972717 6.566212 2.490268 1.456556 0.000000 5.005844 1.265438 4.303324 5.652149 5.783245 3.806056 6.154573 5.143648 3.914051 2.538827 1.514354 2.553582 7.468889 7.881023 7.042467 0.000000 2.868022 2.772969 3.785696 6.826959 5.049142 4.345115 6.118260 5.776137 2.513505 3.906515 2.598603 1.507831 7.492427 8.403429 8.069567 3.075823 0.000000 7.979562 10.449734 6.057492 3.779766 5.150619 5.647993 3.754011 4.193458 7.446898 6.756601 8.062943 8.368972 2.515026 1.431050 2.486948 9.291017 9.812906 0.000000 6.318787 2.428554 5.181662 5.519918 6.583970 4.305619 6.621473 5.379901 5.129375 2.925738 2.618696 3.927705 7.813062 7.948918 6.883403 1.536113 4.608804 9.292699 0.000000 8.213484 9.116707 5.930083 2.421201 5.703889 4.925828 4.224558 3.624161 7.297029 5.534821 6.977162 7.739639 3.794462 2.490156 1.430992 7.864010 9.246921 2.845805 7.446662 0.000000 9.149227 11.103065 7.090811 4.239281 6.352083 6.466796 4.881471 5.002141 8.500875 7.408230 8.795069 9.279219 3.786280 2.457517 2.848377 9.890843 10.762016 1.397517 9.682662 2.455256 0.000000 9.251929 10.494827 7.035568 3.705028 6.584742 6.161793 5.070365 4.772235 8.434393 6.878688 8.314146 8.999401 4.288338 2.850212 2.455087 9.246626 10.506043 2.454413 8.842906 1.397077 1.431501 0.000000 7.566948 2.785465 6.652566 6.984224 8.082264 5.836658 8.158441 6.910738 6.449918 4.455810 3.962476 5.115913 9.346364 9.442725 8.323605 2.562809 5.455662 10.763853 1.537295 8.774189 11.081765 10.160567 0.000000 2.819748 7.000093 2.131931 4.434219 1.105734 3.149992 2.210601 3.189357 2.833310 4.365002 4.792198 4.202384 3.073571 4.384631 4.898400 6.285882 5.250983 5.525173 7.173024 6.310806 6.776117 7.112067 8.642953 0.000000 2.818818 7.009367 2.131987 4.435065 1.105757 3.149910 2.210744 3.189669 2.833168 4.364514 4.792488 4.203093 3.073935 4.385469 4.899502 6.286161 5.251943 5.526037 7.162147 6.312266 6.777343 7.113578 8.628627 1.777141 0.000000 5.257139 4.039079 3.381884 2.994284 4.530358 2.124705 4.230668 2.890062 3.985073 1.089515 2.228716 3.483589 5.327061 5.403212 4.375745 2.777213 4.818713 6.753431 2.545945 5.095526 7.206995 6.484516 4.051724 5.221235 5.220640 0.000000 5.715298 9.303779 4.302160 3.996083 2.983167 4.536349 2.177053 3.453863 5.513614 5.895319 6.883798 6.741475 1.096142 2.198281 3.486675 8.326192 8.020340 2.760422 8.780699 4.682973 4.150825 4.941755 10.317738 3.170990 3.171031 6.337566 0.000000 3.658281 2.509451 4.463896 7.295795 5.756387 4.884078 6.757534 6.322758 3.279718 4.285409 2.925791 2.170243 8.130084 8.982331 8.571532 3.037752 1.104438 10.396035 4.511568 9.692524 11.298064 10.978126 5.169924 6.099519 5.843758 5.088145 8.692627 0.000000 2.323352 3.864085 3.905884 7.277254 4.933612 4.770152 6.193625 6.107275 2.500092 4.619374 3.470705 2.138798 7.519956 8.574958 8.424597 4.148981 1.101300 9.945009 5.673182 9.688352 10.996202 10.879492 6.556039 5.001352 4.994732 5.619261 7.906159 1.807775 0.000000 3.631813 2.529488 4.450130 7.293616 5.736347 4.880517 6.742798 6.316191 3.262644 4.294094 2.940547 2.169103 8.113928 8.970543 8.565900 3.070893 1.104670 10.383021 4.561297 9.690068 11.288322 10.973189 5.232928 5.815030 6.081476 5.102127 8.672491 1.751715 1.805988 0.000000 8.157563 11.116733 6.450725 4.675444 5.342636 6.258734 4.119894 4.860860 7.787128 7.467850 8.696874 8.847523 2.746062 2.184640 3.479163 10.004450 10.236412 1.096739 10.128860 3.942545 2.169146 3.451992 11.626406 5.592296 5.592805 7.583429 2.536041 10.856234 10.255693 10.839832 0.000000 6.447375 3.156640 5.100837 5.060236 6.421993 4.107718 6.321586 5.035192 5.228447 2.809907 2.848257 4.187013 7.445346 7.493141 6.385800 2.163683 5.032773 8.802749 1.109379 6.887859 9.140113 8.271421 2.187876 7.152276 6.916795 2.262785 8.437277 4.853163 6.041565 5.206071 9.664227 0.000000 6.484698 3.140379 5.129667 5.062427 6.451882 4.126802 6.343803 5.049437 5.261743 2.821323 2.865997 4.215430 7.465197 7.504506 6.388473 2.161974 5.061790 8.812643 1.109671 6.881033 9.142726 8.266126 2.186223 6.961888 7.171684 2.253707 8.460878 5.182187 6.081227 4.921593 9.678603 1.767104 0.000000 8.529875 8.769027 6.208529 2.606049 6.232928 5.034728 4.835584 3.939994 7.502097 5.371601 6.805297 7.736920 4.654240 3.468843 2.166490 7.504171 9.226327 3.939644 6.893202 1.094125 3.460519 2.183424 8.120864 6.883941 6.885524 4.738004 5.620532 9.605089 9.780962 9.607071 5.036363 6.314512 6.298996 0.000000 10.119392 12.198143 8.119539 5.334145 7.298862 7.544920 5.864593 6.077413 9.524861 8.502493 9.885887 10.345709 4.676489 3.450880 3.943516 10.985943 11.821164 2.165108 10.763292 3.440083 1.095240 2.189794 12.149813 7.668692 7.669903 8.297349 4.859965 12.364810 12.024200 12.354048 2.501042 10.209865 10.212386 4.360919 0.000000 10.282303 11.214346 8.035204 4.583794 7.652360 7.083437 6.139623 5.744324 9.421043 7.682966 9.127184 9.903066 5.383613 3.945394 3.448800 9.953578 11.410560 3.439306 9.411032 2.164250 2.189258 1.095288 10.644312 8.185274 8.186955 7.176371 6.019693 11.848967 11.836963 11.845990 4.347879 8.815730 8.805158 2.524833 2.510946 0.000000 7.687779 2.753036 6.974494 7.569420 8.421525 6.272920 8.600400 7.412880 6.642664 4.918974 4.258103 5.262414 9.821512 9.987540 8.916951 2.828851 5.412868 11.324772 2.190197 9.416854 11.687397 10.801589 1.103341 9.033449 8.844308 4.637010 10.761346 4.911925 6.492832 5.280239 12.158666 2.556360 3.108253 8.793864 12.758690 11.307081 0.000000 8.470502 3.879943 7.345611 7.160127 8.718609 6.379761 8.622187 7.289071 7.302379 5.021880 4.790248 6.043985 9.720763 9.656672 8.432296 3.516024 6.504175 10.911391 2.183484 8.704244 11.091124 10.060932 1.104599 9.318458 9.299591 4.402273 10.739133 6.234556 7.601168 6.300041 11.835286 2.520910 2.518793 7.941866 12.131266 10.438014 1.793551 0.000000 7.717027 2.733327 6.993640 7.569457 8.442307 6.283674 8.614862 7.420874 6.666895 4.923938 4.268331 5.283192 9.834718 9.994418 8.917431 2.826340 5.438113 11.330847 2.190221 9.410686 11.688022 10.796337 1.103237 8.880722 9.043618 4.631365 10.777911 5.236804 6.527929 4.997213 12.168360 3.109307 2.554617 8.781787 12.759297 11.297814 1.773522 1.793723 0.000000 C19H16N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:23,17,19,21,22,18,20,13,10,5,12,14,7,11,15,6,16,8,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1,23.1/rA:39O1O1NN2CC3C3C3C3C3C3C3C3C3C3C3CC3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s4s6s7;s1s3;s6;s10;s9s11;s7;s13;s4s14;s2s11;s12;s14;s16;s15;s18;s20s21;s19;s5;s5;s10;s13;s17;s17;s17;s18;s19;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4911447 0.1362998 0.1069800 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= 14535 NPrTT= 75222 LenC2= 12142 LenP2D= 38516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.52D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 247 248 248 248 248 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -991.891525453264 -991.876418559577 0.015106893687 -989.990841623174 1.885576936403 -991.952810091012 -1.961968467838 -992.087607328360 -0.134797237348 -992.211037743055 -0.123430414695 -992.213057846632 -0.002020103577 -992.294871489356 -0.081813642723 -992.310997796258 -0.016126306903 -992.313689328636 -0.002691532378 -992.313855661505 -0.000166332869 -992.313869572839 -0.000013911333 -992.313882671792 -0.000013098953 -992.313896109031 -0.000013437239 -992.313900766133 -0.000004657102 -992.313833530831 0.000067235301 -992.313833520560 0.000000010271 -992.313833773706 -0.000000253146 -992.313833962955 -0.000000189248 -992.313833988525 -0.000000025570 -992.313833989842 -0.000000001318 -992.313833990004 -0.000000000161 -992.313833990057 -0.000000000053 -992.313833990050 0.000000000007 -992.313833990 24 9.874678672386e+02 -5.800454929948e+03 2.075304577771e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 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= 34453 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629109. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 1.37D+03 2.45D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 3.37D+02 3.57D+00. 117 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 8.87D-01 1.10D-01. 117 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 6.81D-04 1.83D-03. 95 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 1.17D-07 4.24D-05. 20 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 2.13D-11 8.27D-07. 2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 4.07D-15 5.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 585 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 421.926 31.443 260.611 0.366 -0.433 101.692 788.469 92.802 594.830 1.533 -1.922 165.403 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3871.500S 2017-10-21T17:46:29.000+02:00 -18.75811 -18.73134 -14.07126 -14.02073 -10.00366 -9.99436 -9.97234 -9.97004 -9.96825 -9.96267 -9.94881 -9.94563 -9.94538 -9.93975 -9.93906 -9.92988 -9.92936 -9.92863 -9.92309 -9.92299 -9.91041 -9.88446 -9.87727 -0.95856 -0.95344 -0.90897 -0.88273 -0.79301 -0.78394 -0.75833 -0.72922 -0.71155 -0.70779 -0.69016 -0.66698 -0.65265 -0.61236 -0.59534 -0.58300 -0.57142 -0.56084 -0.54395 -0.50759 -0.49284 -0.48187 -0.46866 -0.46007 -0.45556 -0.44399 -0.43255 -0.41788 -0.41614 -0.41203 -0.39924 -0.39359 -0.38804 -0.38533 -0.38139 -0.37621 -0.36671 -0.35122 -0.34997 -0.33930 -0.33847 -0.33539 -0.33047 -0.33002 -0.32961 -0.32039 -0.31110 -0.30209 -0.29931 -0.29355 -0.26467 -0.24648 -0.22913 -0.22749 -0.20952 -0.20192 -0.19396 -0.11640 -0.10336 -0.07636 -0.04449 -0.02581 -0.01548 0.03102 0.05615 0.07516 0.07946 0.08278 0.08702 0.09785 0.09979 0.11085 0.11106 0.11726 0.12314 0.12932 0.13597 0.14593 0.15234 0.15766 0.16112 0.16133 0.16986 0.17750 0.18092 0.18268 0.18765 0.18945 0.19387 0.19589 0.20023 0.20488 0.21195 0.21438 0.22241 0.22376 0.22775 0.23923 0.24454 0.24653 0.25430 0.26287 0.26438 0.27162 0.27642 0.28269 0.28467 0.29396 0.29822 0.30159 0.30203 0.31243 0.31729 0.32563 0.32806 0.33012 0.33482 0.33929 0.34346 0.34506 0.35255 0.35482 0.35786 0.36099 0.36731 0.37315 0.37814 0.38128 0.38733 0.39302 0.40971 0.41546 0.41631 0.42904 0.43164 0.43507 0.44589 0.45031 0.45118 0.46564 0.47968 0.48675 0.49344 0.50186 0.51247 0.52316 0.52603 0.52643 0.54610 0.54920 0.55178 0.56257 0.58577 0.59499 0.60493 0.61681 0.62438 0.63703 0.65228 0.66104 0.67309 0.67829 0.67937 0.69635 0.70852 0.73688 0.77170 0.77765 0.79183 0.79416 0.81288 0.83631 0.85311 0.87569 0.87952 0.89553 0.90532 0.91664 0.93484 0.93638 0.95640 0.96055 0.97100 0.98281 0.98550 0.99781 1.01480 1.05461 1.05813 1.06940 1.07089 1.07626 1.08261 1.08720 1.10067 1.10472 1.11877 1.13489 1.14453 1.15491 1.18235 1.19328 1.20337 1.23362 1.28018 1.28518 1.30899 1.33205 1.37968 1.39726 1.44030 1.45978 1.47751 1.50311 1.70144 1.71783 22.26901 22.39236 22.46384 22.51089 22.53783 22.54539 22.55134 22.58124 22.59723 22.62701 22.63521 22.65345 22.65960 22.66569 22.68896 22.73530 22.74731 22.76345 22.78966 31.49175 31.54957 41.55108 41.57698 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.275784 -0.209447 -0.256991 0.020196 -0.510145 0.421488 0.389531 -0.323108 -0.005121 -0.452539 0.249961 0.154091 -0.492727 0.437892 -0.042174 0.091979 -0.788597 -0.403858 -0.485370 -0.328487 -0.247453 -0.225577 -0.692328 0.275518 0.275505 0.279053 0.260008 0.244877 0.266826 0.246413 0.238822 0.237658 0.236741 0.268245 0.234675 0.236567 0.230354 0.211544 0.231760 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N N C C C C C C C C C C C C C C C C C C C -0.275784 -0.209447 -0.256991 0.020196 0.040879 0.421488 0.389531 -0.323108 -0.005121 -0.173487 0.249961 0.154091 -0.232719 0.437892 -0.042174 0.091979 -0.030481 -0.165036 -0.010971 -0.060242 -0.012778 0.010990 -0.018669 0.00000 2.57978715e+00 7.52835519e-01 2.78994493e-02 4.21925604e+02 3.14433752e+01 2.60611146e+02 3.66229784e-01 -4.33057154e-01 1.01692094e+02 -5.9117 -3.0749 -0.0007 -0.0005 0.0003 3.5624 12.3858 45.0703 54.5548 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2126 45.0681 54.5445 77.7889 90.7508 103.2273 133.9011 146.9859 167.5794 190.6705 199.7572 244.6291 254.8775 263.9641 269.7356 290.8751 301.1042 322.3433 357.9578 358.4097 400.3086 409.6515 448.5625 470.0220 479.3461 496.7622 531.8052 545.2359 587.5872 612.2046 619.1809 640.7754 643.6776 656.2229 709.1024 728.9225 746.7385 751.3948 765.0899 770.2107 799.1187 799.8819 814.8421 871.3393 876.7611 878.5582 913.1356 916.4740 959.4696 968.5575 995.0131 995.1512 998.7819 1017.7582 1020.0995 1022.7508 1068.0008 1072.9008 1100.3417 1136.0392 1148.0733 1158.8362 1160.7125 1178.7910 1190.8909 1197.5258 1233.1577 1244.5180 1249.4747 1252.1765 1275.2139 1312.4332 1321.4247 1350.9699 1389.5962 1392.4320 1396.9366 1400.6262 1407.4649 1418.3126 1441.7043 1451.7241 1459.4594 1463.3967 1468.0988 1468.8902 1477.1310 1493.4675 1504.5052 1554.8373 1560.7642 1590.1949 1619.6256 1627.8016 1648.2288 2967.4200 2993.2417 2997.9375 3002.8080 3014.5267 3049.3656 3066.5658 3094.3043 3101.2014 3112.4088 3123.2065 3132.2364 3140.8057 3157.8492 3172.5083 3207.6901 4.7112 4.9559 4.2961 4.8138 2.6732 3.1327 2.8653 4.6852 4.1904 1.1784 1.1583 4.1611 5.7711 3.7729 5.1550 3.0321 6.1797 4.7716 4.4881 3.6283 6.7632 3.7212 5.3494 3.3456 2.9167 6.5181 3.5658 8.2977 6.6751 3.7865 7.0025 3.3829 4.4406 4.7101 6.2539 4.0195 5.0588 3.7963 5.9278 1.3317 2.6787 4.7243 1.5973 1.4796 5.5620 1.5650 1.5606 5.3944 3.1340 1.3982 1.7849 2.2176 1.3736 1.9087 1.8455 1.5112 1.6819 2.8760 2.7914 1.8963 2.8548 1.8267 1.1071 1.7045 2.1271 1.9569 4.1478 2.3474 2.6605 1.1800 2.2649 2.4653 1.8776 3.1908 2.6455 1.2313 1.2148 5.4780 3.1481 2.3762 1.1395 1.2526 1.0526 1.6983 1.8902 1.0392 1.0525 7.0835 4.2711 9.4231 9.0371 8.6410 6.6105 7.9495 8.9459 1.0602 1.0366 1.0363 1.0597 1.0980 1.1029 1.0942 1.1003 1.0998 1.1014 1.0880 1.0932 1.0889 1.0945 1.0997 1.0917 0.0004 0.0059 0.0075 0.0172 0.0130 0.0197 0.0303 0.0596 0.0693 0.0252 0.0272 0.1467 0.2209 0.1549 0.2210 0.1511 0.3301 0.2921 0.3388 0.2746 0.6385 0.3679 0.6342 0.4355 0.3949 0.9477 0.5942 1.4534 1.3578 0.8361 1.5817 0.8184 1.0840 1.1950 1.8527 1.2583 1.6620 1.2628 2.0444 0.4654 1.0078 1.7809 0.6249 0.6619 2.5191 0.7117 0.7667 2.6695 1.6999 0.7728 1.0412 1.2939 0.8073 1.1649 1.1315 0.9313 1.1303 1.9506 1.9912 1.4419 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